Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF14 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6217,-1.5141,-.021;.1088,-2.6554,.3377;-.9307,-1.6021,-1.414;-1.8413,-1.4726,.6775;.1978,-.3518,.2636;-.2675,.4834,.0974;1.6905,-2.8883,-1.1066;-.6614,1.9558,-1.5026;2.4534,-.707,-1.8652;-2.6846,1.541,1.2259;-2.0848,1.9313,.561;1.8394,2.8325,.1654;1.8139,2.3376,1.0139;-2.7564,.618,.9626;2.3135,2.2495,-.4365;-.7585,2.3079,-.5963;.129,2.6395,-.3391;1.9514,-2.736,-2.0219;1.1034,-2.548,-2.4326;2.1814,.1734,-1.5715;1.5582,-.0334,-.8448;1.5784,1.1503,2.3193;1.3494,.4004,1.752;.7392,1.3079,2.791;-.2007,.8762,-2.9371;.7159,.7064,-2.6507;-.6631,.0801,-2.6522;-1.0275,1.0246,3.3686;-1.0303,.0726,3.2444;-1.6386,1.3408,2.6698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229281/Gau-13199.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229281/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF14 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 -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 R31 R32 R33 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 23 16 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4018 1.4296 1.4061 1.4504 2.1546 0.9704 1.7835 2.0266 2.0127 0.9638 0.9771 1.8535 2.096 0.9672 0.9768 0.9625 1.7941 1.8001 0.9827 0.9627 1.7936 1.7802 0.9817 0.9609 0.9794 1.8963 0.9678 0.9755 1.8803 0.9753 0.9637 0.96 0.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 21 5 2 16 18 11 11 14 13 13 15 6 6 6 8 8 11 7 7 9 9 9 21 13 13 23 5 22 8 8 26 20 24 24 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 8 9 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 26 28 28 28 3 4 5 4 5 5 7 6 21 23 21 23 23 16 18 25 20 14 30 30 15 17 17 8 11 17 11 17 17 9 19 19 21 26 26 23 24 24 22 28 26 27 27 25 29 30 30 108.1722 110.4223 107.9245 107.3644 111.2647 111.6519 107.3998 112.6509 116.8794 139.6972 96.0643 94.5224 87.523 162.9736 144.9119 162.2524 146.7763 104.0498 103.5559 99.0157 104.3358 99.4335 103.2154 88.2117 76.6137 89.7333 126.4493 105.9593 124.6309 98.4461 101.414 93.0897 102.2451 107.4817 89.4213 96.7926 111.1388 101.8366 148.4911 158.8302 96.1835 97.6466 102.73 160.4599 96.4525 108.5453 103.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 12 12 5 10 10 12 12 5 10 11 13 17 21 30 11 13 17 21 30 16 22 16 20 28 16 22 16 20 28 1 3 2 7 1 1 3 2 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.5604 166.5119 181.5696 167.1147 184.5821 179.2097 181.4744 169.8742 183.8244 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 5 2 2 2 3 3 3 4 4 4 1 1 21 23 1 1 6 6 23 23 1 6 21 5 5 5 2 2 25 25 25 16 16 20 20 18 18 14 14 14 30 30 30 11 11 14 14 13 13 13 15 15 15 15 15 17 17 9 21 13 24 13 23 22 22 8 27 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 20 20 22 22 22 22 24 24 25 25 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 20 20 20 20 20 20 23 23 23 16 16 16 18 18 16 16 16 25 25 18 18 20 20 16 16 16 16 16 16 28 28 28 28 16 16 16 16 16 16 22 22 22 22 26 26 23 23 24 24 28 28 26 26 7 7 7 6 21 23 6 21 23 6 21 23 18 16 16 16 9 26 9 26 9 26 22 22 22 8 11 17 9 19 6 11 17 26 27 7 19 21 26 6 8 17 6 8 17 24 29 24 29 6 8 11 6 8 11 23 24 23 24 25 25 5 5 28 28 29 30 20 20 49.0252 166.2447 -71.4632 -176.014 74.1177 -47.3973 65.4562 -44.4121 -165.927 -54.4813 -164.3496 74.1354 -29.9519 -124.4142 -1.9352 86.0479 -33.8794 72.4699 -151.2224 -44.8732 114.2085 -139.4423 -130.4908 3.1795 99.0714 54.7204 -177.078 -51.2558 79.9599 -14.9489 -16.484 -88.3634 72.727 -43.7561 60.0231 -50.6668 51.3603 26.6101 -66.6872 -40.6979 33.4752 -117.934 59.7927 133.9658 -17.4434 -9.1462 -107.4412 96.4803 -1.8147 -41.9574 -127.9935 25.3826 63.9812 -22.0549 131.3212 -42.6001 -146.1772 61.4711 -42.106 99.1211 -3.5406 -52.3994 60.9309 109.7423 7.585 25.0279 -81.092 55.9581 -43.3469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1074.1688357807 30 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= 388 RedAO= T EigKep= 1.60D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 33 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00088 0.00172 0.00371 0.00439 0.00555 0.00634 0.00781 0.00813 0.00890 0.01324 0.01377 0.01577 0.01657 0.01859 0.02064 0.02352 0.02443 0.02733 0.02924 0.03294 0.03683 0.03932 0.04005 0.04189 0.04483 0.04566 0.04777 0.05138 0.05436 0.05576 0.05784 0.05817 0.05895 0.06098 0.06328 0.06627 0.06697 0.07054 0.07295 0.07604 0.07933 0.08057 0.08645 0.09034 0.09285 0.09760 0.10006 0.10049 0.10320 0.10704 0.11132 0.12220 0.12849 0.13310 0.15359 0.15572 0.16112 0.18238 0.18894 0.19361 0.23370 0.25010 0.36605 0.39886 0.42749 0.45213 0.46077 0.48129 0.48333 0.49147 0.50245 0.50425 0.50786 0.51252 0.52101 0.53023 0.53262 0.54377 0.55015 0.55038 0.55271 0.55821 0.56095 -2.31786804e-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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.65923 2.75087 2.68447 2.72807 3.99593 1.84365 3.31779 3.59718 3.57989 1.82947 1.85016 3.55004 3.99267 1.83346 1.84578 1.83571 3.31922 3.52395 1.85811 1.83102 3.45571 3.45094 1.85867 1.82941 1.86249 3.65840 1.84247 1.84517 3.56912 1.84582 1.83365 1.81674 1.86704 1.87764 1.93417 1.90642 1.86807 1.92704 1.94902 1.84963 1.95287 2.01264 2.37911 1.67814 1.65882 1.64229 2.89021 2.38391 2.74104 2.43911 1.81660 1.84725 1.88851 1.82368 1.73192 1.83010 1.58907 1.29283 1.57166 2.21109 1.83858 2.18193 1.81850 1.75653 1.63495 1.77997 1.87707 1.56036 1.66952 1.99155 1.80413 2.69245 2.89728 1.69005 1.72683 1.78664 2.73489 1.93504 1.78947 1.82697 2.87342 2.86998 2.83784 3.22763 3.04029 3.28233 3.19025 3.17101 2.97833 3.12203 0.82794 2.86462 -1.26414 -3.05224 1.33673 -0.88967 1.16958 -0.72464 -2.95104 -0.90664 -2.80085 1.25593 -0.47208 -2.26513 -0.16286 1.48966 -0.61452 1.24075 -2.63634 -0.78107 1.98149 -2.44643 -2.62415 -0.36627 1.31892 1.11023 -2.93829 -0.72842 1.43641 -0.24945 -0.29244 -1.52839 1.28427 -0.80666 1.00363 -1.02620 0.75322 0.46722 -1.15954 -0.58702 0.71079 -1.89989 1.33236 2.63017 0.01950 -0.71810 -2.71612 1.20346 -0.79455 -0.80143 -2.34662 0.29258 1.04940 -0.49580 2.14341 -0.83633 -2.66615 1.00265 -0.82716 1.72085 -0.06613 -0.55615 1.47629 1.65737 -0.13252 1.35284 -0.58892 1.02682 -0.73158 0.00002 0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00014 0.00007 -0.00001 0.00010 0.00186 -0.00002 -0.00029 -0.00005 0.00058 -0.00003 0.00002 -0.00066 -0.00015 -0.00001 -0.00002 -0.00000 0.00014 0.00022 0.00003 0.00000 0.00040 -0.00031 -0.00005 0.00002 0.00005 0.00056 -0.00001 -0.00003 0.00049 -0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00015 0.00029 -0.00050 -0.00013 0.00024 0.00037 -0.00138 0.00015 0.00004 -0.00004 0.00009 0.00009 0.00001 -0.00000 0.00016 0.00003 0.00002 -0.00029 -0.00012 0.00019 -0.00014 0.00012 0.00004 0.00008 0.00001 -0.00002 -0.00018 -0.00001 0.00013 0.00008 -0.00010 -0.00001 -0.00017 0.00019 -0.00005 0.00004 0.00014 -0.00038 -0.00002 -0.00014 0.00025 -0.00005 0.00006 0.00013 -0.00004 0.00002 -0.00010 0.00052 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-0.00064 0.00076 0.00071 -0.00149 -0.00145 0.00039 0.00033 -0.00031 -0.00023 -0.00037 -0.00019 -0.00011 -0.00025 0.00037 0.00074 0.00045 0.00082 -0.00010 -0.00000 -0.00017 -0.00022 -0.00012 -0.00029 0.00005 -0.00008 -0.00004 -0.00018 -0.00015 -0.00019 0.00049 0.00041 0.00128 0.00129 -0.00186 -0.00151 0.00017 0.00032 2.65910 2.75106 2.68432 2.72823 3.99794 1.84365 3.31729 3.59731 3.58007 1.82943 1.85015 3.54998 3.99212 1.83347 1.84577 1.83571 3.31958 3.52423 1.85813 1.83104 3.45610 3.45106 1.85863 1.82944 1.86256 3.65891 1.84247 1.84519 3.56916 1.84581 1.83368 1.81676 1.86702 1.87759 1.93424 1.90645 1.86814 1.92691 1.94904 1.84974 1.95302 2.01271 2.37915 1.67797 1.65852 1.64239 2.89049 2.38264 2.74114 2.43904 1.81658 1.84732 1.88860 1.82363 1.73176 1.83001 1.58906 1.29281 1.57168 2.21099 1.83872 2.18190 1.81867 1.75657 1.63489 1.78000 1.87713 1.56038 1.66948 1.99146 1.80425 2.69253 2.89708 1.69002 1.72670 1.78662 2.73471 1.93482 1.78914 1.82689 2.87356 2.87013 2.83756 3.22769 3.04038 3.28227 3.18993 3.17087 2.97850 3.12236 0.82798 2.86476 -1.26392 -3.05226 1.33679 -0.88998 1.16967 -0.72446 -2.95123 -0.90655 -2.80069 1.25573 -0.47183 -2.26388 -0.16156 1.49101 -0.61468 1.24067 -2.63662 -0.78126 1.98153 -2.44630 -2.62427 -0.36652 1.31848 1.10914 -2.93948 -0.72964 1.43653 -0.24931 -0.29310 -1.52904 1.28363 -0.80589 1.00434 -1.02769 0.75178 0.46761 -1.15921 -0.58733 0.71056 -1.90026 1.33217 2.63006 0.01925 -0.71773 -2.71538 1.20391 -0.79373 -0.80153 -2.34662 0.29241 1.04917 -0.49592 2.14312 -0.83628 -2.66623 1.00261 -0.82734 1.72070 -0.06633 -0.55566 1.47670 1.65864 -0.13123 1.35098 -0.59044 1.02699 -0.73126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.001439 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.536511e-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 R31 R32 R33 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 23 16 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4072 1.4557 1.4206 1.4436 2.1146 0.9756 1.7557 1.9035 1.8944 0.9681 0.9791 1.8786 2.1128 0.9702 0.9767 0.9714 1.7565 1.8648 0.9833 0.9689 1.8287 1.8262 0.9836 0.9681 0.9856 1.9359 0.975 0.9764 1.8887 0.9768 0.9703 0.9614 0.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 21 5 2 16 18 11 11 14 13 13 15 6 6 6 8 8 11 7 7 9 9 9 21 13 13 23 5 22 8 8 26 20 24 24 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 8 9 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 26 28 28 28 3 4 5 4 5 5 7 6 21 23 21 23 23 16 18 25 20 14 30 30 15 17 17 8 11 17 11 17 17 9 19 19 21 26 26 23 24 24 22 28 26 27 27 25 29 30 30 107.5807 110.82 109.2297 107.0327 110.4114 111.6707 105.9759 111.8914 115.316 136.313 96.1504 95.0432 94.0964 165.5968 136.5877 157.0503 139.7504 104.0832 105.8399 108.2038 104.4891 99.2314 104.8569 91.0473 74.0735 90.0493 126.6864 105.3429 125.0154 104.1921 100.6416 93.6759 101.985 107.5484 89.4019 95.6566 114.1075 103.3692 154.266 166.002 96.8329 98.9403 102.367 156.6978 110.8694 102.5293 104.6779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 12 5 10 10 12 12 5 11 13 17 21 30 11 13 17 21 16 22 16 20 28 16 22 16 20 1 3 2 7 1 1 3 2 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.438 162.5962 184.9295 174.1958 188.0637 182.788 181.6855 170.6455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 5 2 2 2 3 3 3 4 4 4 1 1 21 23 1 1 6 6 23 23 1 6 21 5 5 5 2 2 25 25 25 16 16 20 20 18 18 14 14 14 30 30 30 11 11 14 14 13 13 13 15 15 15 15 15 17 17 9 21 13 24 13 23 22 22 8 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 20 20 22 22 22 22 24 24 25 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 20 20 20 20 20 20 23 23 23 16 16 16 18 18 16 16 16 25 25 18 18 20 20 16 16 16 16 16 16 28 28 28 28 16 16 16 16 16 16 22 22 22 22 26 26 23 23 24 24 28 28 26 7 7 7 6 21 23 6 21 23 6 21 23 18 16 16 16 9 26 9 26 9 26 22 22 22 8 11 17 9 19 6 11 17 26 27 7 19 21 26 6 8 17 6 8 17 24 29 24 29 6 8 11 6 8 11 23 24 23 24 25 25 5 5 28 28 29 30 20 47.4373 164.1309 -72.4296 -174.8803 76.5892 -50.9743 67.0119 -41.5186 -169.0821 -51.9465 -160.477 71.9595 -27.0484 -129.7826 -9.3311 85.3515 -35.2097 71.0895 -151.0514 -44.7522 113.5308 -140.1701 -150.3528 -20.986 75.5687 63.6113 -168.3518 -41.7353 82.3001 -14.2923 -16.7553 -87.5701 73.5832 -46.218 57.5039 -58.7971 43.1564 26.7699 -66.4367 -33.6336 40.7254 -108.8555 76.3388 150.6978 1.117 -41.144 -155.622 68.9535 -45.5245 -45.9185 -134.4514 16.7638 60.1259 -28.407 122.8082 -47.9182 -152.759 57.4478 -47.393 98.5972 -3.7891 -31.865 84.5852 94.9602 -7.5928 77.5121 -33.7428 58.8326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0347145069 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6217,-1.5141,-.021;.1088,-2.6554,.3377;-.9307,-1.6021,-1.414;-1.8413,-1.4726,.6775;.1978,-.3518,.2637;-.2675,.4834,.0974;1.6905,-2.8883,-1.1066;-.6614,1.9558,-1.5026;2.4534,-.707,-1.8652;-2.6846,1.541,1.2259;-2.0848,1.9313,.561;1.8394,2.8325,.1654;1.8139,2.3376,1.0139;-2.7564,.618,.9626;2.3135,2.2495,-.4365;-.7585,2.3079,-.5963;.129,2.6395,-.3391;1.9515,-2.736,-2.0219;1.1034,-2.548,-2.4326;2.1814,.1734,-1.5715;1.5582,-.0334,-.8448;1.5784,1.1503,2.3193;1.3493,.4004,1.752;.7392,1.3079,2.791;-.2007,.8762,-2.9371;.7159,.7064,-2.6507;-.6631,.0801,-2.6522;-1.0275,1.0246,3.3686;-1.0302,.0726,3.2444;-1.6386,1.3408,2.6698; 0.000000 1.401760 0.000000 1.429569 2.293150 0.000000 1.406056 2.305950 2.284831 0.000000 1.450411 2.306527 2.377257 2.363387 0.000000 2.032112 3.170393 2.659599 2.576676 0.970409 0.000000 2.900590 2.154573 2.935848 4.202496 3.246497 4.080677 0.000000 3.773182 5.024257 3.569179 4.230709 3.030314 2.209779 5.399405 0.000000 3.675472 3.761181 3.529413 5.049379 3.121853 3.559833 2.432212 4.113884 0.000000 3.891477 5.118729 4.463661 3.177008 3.580065 2.869553 6.648359 3.422017 6.403728 0.000000 3.788141 5.089149 4.209233 3.414557 3.242115 2.369378 6.345280 2.507052 5.782982 0.976805 0.000000 4.998478 5.756884 5.461992 5.687148 3.583856 3.156250 5.862432 3.131223 4.126569 4.822794 4.045756 0.000000 4.673210 5.319267 5.380404 5.290669 3.226038 2.934326 5.641140 3.550443 4.238909 4.573397 3.945893 0.982677 0.000000 3.173360 4.394903 3.729661 2.299854 3.186951 2.638441 6.029175 3.500835 6.074087 0.962467 1.528711 5.163432 4.883379 0.000000 4.790890 5.433038 5.129799 5.688320 3.425300 3.172620 5.218670 3.173747 3.286635 5.314714 4.521189 0.962722 1.536547 5.506617 0.000000 3.867478 5.124349 3.998310 4.133680 2.954308 2.012735 5.767021 0.977123 4.584322 2.760197 1.800141 2.757554 3.034905 3.045929 3.076631 0.000000 4.232864 5.338006 4.502185 4.671713 3.052161 2.235284 5.795174 1.563990 4.350981 3.401834 2.492569 1.793584 2.181825 3.755866 2.221098 0.981726 0.000000 3.481057 2.994923 3.156229 4.823668 3.739415 4.447421 0.963813 5.395323 2.096015 7.094600 6.689265 5.983709 5.914091 6.505402 5.244022 5.900574 5.920214 0.000000 3.140228 2.945468 2.463679 4.415967 3.593516 4.179689 1.489553 4.925802 2.352376 6.667337 6.260241 6.020052 6.021023 6.037315 5.335252 5.515281 5.678243 0.960877 0.000000 3.620675 3.992877 3.586375 4.893825 2.752852 2.979681 3.135497 3.356037 0.967162 5.776997 5.083150 3.194463 3.391680 5.567879 2.369814 3.761621 3.436959 2.953018 3.051155 0.000000 2.761086 3.220938 2.996598 3.993229 1.783494 2.118543 2.869991 3.052244 1.515369 4.976772 4.371294 3.051678 3.023551 4.723071 2.438970 3.303092 3.072880 2.973929 3.008550 0.979361 0.000000 4.173288 4.535351 5.273373 4.611846 2.896164 2.964587 5.297177 4.502470 4.661079 4.418265 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3.956376 2.785155 1.826158 4.186532 3.111146 3.852711 3.365893 5.690648 5.782745 4.047845 3.365793 0.000000 3.111572 3.475079 4.264631 3.685579 1.903544 2.214006 4.325856 4.067228 4.012803 3.780820 3.624616 2.957569 2.153243 3.637215 3.070314 3.541194 3.225179 4.845857 4.888472 3.498883 2.680192 0.974993 0.000000 4.275950 4.752488 5.476713 4.432761 3.152395 3.105442 5.835527 4.642607 5.439212 3.570552 3.551364 3.303597 2.396846 3.759331 3.806299 3.855737 3.508354 6.368197 6.359527 4.807513 4.054792 0.976424 1.531101 0.000000 3.701056 4.785269 2.863467 4.449019 3.408191 2.999060 4.601470 1.878599 3.298651 4.924514 4.158813 4.137149 4.640498 4.674574 3.745122 2.806256 3.140024 4.185868 3.534546 2.859262 2.885920 5.547970 4.919395 5.912050 0.000000 3.656444 4.563462 2.995698 4.645202 3.144020 2.903517 4.092964 2.218069 2.412854 5.237975 4.477411 3.601634 4.112189 4.982088 3.035171 2.993821 3.039314 3.644581 3.182044 1.935943 2.163198 5.091860 4.488656 5.596753 0.976765 0.000000 2.959907 4.040658 1.949602 3.686214 3.009196 2.749654 4.034806 2.244378 3.298392 4.627219 4.007637 4.577235 4.904151 4.204125 4.186433 3.043335 3.521320 3.704434 2.926475 3.030126 2.825498 5.499979 4.749123 5.824470 0.970328 1.517098 0.000000 4.817555 5.455320 6.035749 4.384493 4.074217 3.821612 6.991805 5.161449 6.890527 2.741119 3.141390 4.706509 3.969433 3.158411 5.332045 4.266819 4.268596 7.569519 7.381770 6.250339 5.408066 2.845942 3.075294 1.888696 6.665439 6.608538 6.477650 0.000000 4.885574 5.342488 6.199279 4.327090 4.362305 4.275623 7.038681 5.826595 7.266805 3.121607 3.717569 5.478148 4.684904 3.335132 6.017016 4.989904 5.060491 7.707985 7.541917 6.724323 5.825921 3.297654 3.410446 2.405225 7.204414 7.151029 6.904017 0.961379 0.000000 4.290330 5.123214 5.394999 3.722248 3.662043 3.266358 6.714645 4.466338 6.610758 1.756458 2.230635 4.603097 4.006277 2.257178 5.193936 3.599069 3.798258 7.231927 6.928003 5.959169 5.100107 3.148403 3.138506 2.313640 5.991708 6.053324 5.771860 0.987996 1.543287 0.000000 BF3H17O9(1-) 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.4534,-.0607;-1.3756,-2.0015,-1.2187;-1.8671,-1.1773,.8827;.075,-2.3908,.5599;-.102,-.2345,-.4075;.384,.1368,.3526;-3.0118,-.7499,-1.6958;.2117,1.389,2.0896;-2.5323,1.6406,-1.0178;2.4916,-1.182,1.5205;2.1116,-.311,1.7463;1.094,2.9852,-.4771;1.4799,2.3468,-1.1176;1.7207,-1.7196,1.2748;.1493,3.0028,-.6916;1.1011,1.2557,1.7026;1.2103,1.9796,1.0458;-3.6132,-.1642,-1.2136;-3.439,-.4401,-.3022;-1.699,1.9679,-.6437;-1.1313,1.1628,-.6733;1.9285,.8337,-2.0364;1.1856,.2962,-1.705;2.7147,.3727,-1.6861;-1.6658,1.3804,2.1543;-1.814,1.7913,1.2807;-1.8186,.44,1.9703;3.92,-.766,-.7818;3.954,-1.6307,-1.2006;3.4616,-.9228,.0793; 0.5486942 0.3934904 0.3350748 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= 401 400 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -7.43361360e-01 -1.43331247e-01 3.81285003e-02 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001937042 0.002932141 0.002425684 0.005690974 -0.006614816 0.000428201 0.000907272 0.001761828 -0.009698176 -0.007172921 0.003235987 0.005120152 0.004224754 0.004181900 0.000569982 -0.001947894 0.000285445 -0.000092537 -0.002154474 -0.001457232 0.005646677 -0.000191096 0.000764561 -0.002211181 0.001987044 -0.003034857 -0.001182583 -0.000603218 0.002026566 0.002637361 0.001175663 0.001318316 -0.002693002 -0.001863928 0.002627416 -0.000406695 0.001088496 -0.000875504 0.001998415 -0.000516241 -0.005298898 -0.001606345 0.002614912 -0.002606055 -0.002675023 -0.001370947 -0.001668089 0.002199103 0.000802496 0.001423363 -0.000218703 0.004119320 0.002042742 -0.001558224 -0.004922886 0.000532243 -0.002098940 0.000625428 0.004536121 -0.001554305 -0.002987234 -0.001848375 0.003542987 0.002587379 0.002575002 0.000671554 -0.001820604 -0.004094325 -0.003174541 -0.001899889 0.000216703 0.002139284 -0.000740955 0.003608474 -0.000967586 0.003118980 -0.000563081 0.000103687 -0.002287458 -0.005275886 0.001514646 0.002483378 0.002684475 0.002192519 -0.000603615 -0.004198848 0.000009001 -0.002279776 0.000782680 -0.001061411 0.009698176 0.002861870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49934616168 -1012.49934912924 -0.000002967558 -1012.49934911247 0.000000016767 -1012.49934917056 -0.000000058090 -1012.49934917090 -0.000000000343 -1012.49934917093 -0.000000000022 -1012.49934917094 -0.000000000013 -1012.49934917 7 1.009387218546e+03 -4.579415414111e+03 1.476424676725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT46284.100S Tue Aug 1 19:35:34 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.091505 -0.416807 -0.496056 -0.418955 -1.021521 0.329521 0.277912 0.392815 0.379528 -0.658102 0.392025 -0.655835 0.375394 0.268610 0.277271 -0.860745 0.418943 -0.546333 0.261262 -0.771324 0.343758 -0.670380 0.306488 0.372432 -0.607074 0.363422 0.272972 -0.643675 0.248315 0.394638 -1.00000 -24.52785 -24.52532 -24.52363 -19.02235 -19.01978 -19.01483 -19.01346 -19.01321 -19.01283 -19.00640 -19.00297 -18.99860 -6.73782 -1.07828 -1.03699 -1.03436 -0.91891 -0.91431 -0.91145 -0.90326 -0.90137 -0.89819 -0.89168 -0.88870 -0.87851 -0.45987 -0.43159 -0.43033 -0.42723 -0.42433 -0.42371 -0.41857 -0.41337 -0.40592 -0.40490 -0.38241 -0.37582 -0.33273 -0.31914 -0.31711 -0.30721 -0.30322 -0.30024 -0.29419 -0.28854 -0.28159 -0.27707 -0.26589 -0.26457 -0.26244 -0.25399 -0.24188 -0.22123 -0.21797 -0.21617 -0.21271 -0.20842 -0.20758 -0.20433 -0.20081 -0.19395 0.09710 0.11147 0.13006 0.13386 0.16095 0.17764 0.17848 0.18767 0.19154 0.21078 0.22128 0.22455 0.23501 0.23567 0.24268 0.24857 0.25105 0.25389 0.26475 0.26970 0.27858 0.28189 0.28559 0.28661 0.28980 0.30238 0.30366 0.31327 0.31765 0.31960 0.32480 0.32840 0.33125 0.33235 0.34218 0.34411 0.34795 0.35435 0.36121 0.36677 0.36954 0.37483 0.37615 0.37867 0.38482 0.38579 0.39377 0.39507 0.39919 0.40772 0.41939 0.42548 0.42992 0.44006 0.45073 0.45746 0.46820 0.47398 0.49154 0.50905 0.52036 0.52473 0.54214 0.55525 0.56677 0.58149 0.58524 0.59445 0.59841 0.60761 0.61914 0.63073 0.63643 0.63983 0.64719 0.65732 0.66226 0.66611 0.67386 0.68059 0.69265 0.70434 0.70989 0.72037 0.72188 0.73150 0.74247 0.75345 0.76494 0.77951 0.80336 0.81165 0.84508 0.91567 1.04035 1.05130 1.06512 1.07072 1.07842 1.08733 1.09541 1.09998 1.10995 1.11718 1.12419 1.13206 1.13696 1.14397 1.16104 1.16191 1.16638 1.18197 1.19063 1.19181 1.19436 1.21071 1.21248 1.22977 1.24467 1.25132 1.27536 1.29943 1.35448 1.35864 1.36297 1.37881 1.38402 1.38901 1.39818 1.40203 1.41540 1.43070 1.44465 1.45039 1.45859 1.46208 1.47299 1.48687 1.49435 1.50043 1.50536 1.51123 1.51638 1.53225 1.53767 1.54184 1.55611 1.56308 1.57325 1.57760 1.58750 1.59377 1.60881 1.62165 1.63004 1.63660 1.64197 1.67509 1.68202 1.69943 1.71571 1.71973 1.74978 1.75326 1.77016 1.79228 1.80487 1.80875 1.83691 1.84981 1.87715 1.89271 1.90961 1.91440 1.92614 1.94780 1.95211 1.99823 2.11210 2.13267 2.16118 2.19251 2.20996 2.24678 2.25087 2.27323 2.29721 2.32054 2.33088 2.34220 2.36744 2.37931 2.40070 2.41323 2.44727 2.45111 2.47803 2.48820 2.51730 2.53138 2.60999 2.62378 2.63518 2.71014 2.74490 2.74909 2.77218 2.78401 2.80445 2.81258 2.84023 2.85722 2.86559 2.89081 2.89888 2.90853 2.94299 3.02478 3.19127 3.20412 3.21145 3.21573 3.22371 3.23056 3.23468 3.23931 3.24310 3.24930 3.25050 3.26250 3.26728 3.27224 3.28072 3.29939 3.32065 3.33625 3.36569 3.41729 3.43947 3.45104 3.45854 3.46046 3.47518 3.48110 3.48855 3.67279 3.78967 3.79402 3.81079 3.82303 3.84391 3.85244 3.86918 3.89890 3.90097 3.92425 3.94230 3.94965 3.96121 3.96848 4.00149 4.00649 4.01449 4.01780 4.02455 4.02740 4.03663 4.05114 4.05673 4.07830 4.09749 4.12142 4.21052 4.33863 4.34884 4.51277 4.76181 4.77748 5.11530 5.12552 5.13286 5.14595 5.15420 5.18385 5.18741 5.21100 5.33127 5.44787 5.47522 5.51482 5.53076 5.53932 5.55060 5.55914 5.57401 5.58054 5.69184 5.74500 5.75484 5.76517 5.76839 5.78753 5.79442 5.81804 5.86296 6.44427 6.47913 6.51225 6.54636 6.56208 6.58250 6.59662 6.72689 6.76177 14.69698 49.98940 49.99318 50.01343 50.02122 50.03641 50.03872 50.05033 50.06131 50.11679 66.95343 66.97920 66.98319 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.095163 -0.417434 -0.512300 -0.407821 -0.995103 0.328259 0.271218 0.374872 0.371487 -0.621837 0.343285 -0.648492 0.353724 0.277056 0.292205 -0.809373 0.396194 -0.558651 0.273042 -0.766457 0.354769 -0.689096 0.325843 0.385341 -0.598226 0.346844 0.273269 -0.669556 0.239770 0.392003 -1.00000 -2.88369939e-01 -5.44829975e-01 -1.88964531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7330 -1.3848 -0.4803 1.6388 -118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4428 -9.1005 1.9168 7.1837 -7.3245 -2.1562 2.4428 -18.5577 -37.9902 -10.3855 1.9873 -20.3402 4.4471 -7.1242 -20.0778 -6.5416 24.9365 -2785.6291 -1505.0339 -975.6379 -19.8679 -109.0315 -86.6329 23.5002 38.0782 -8.2225 -593.0504 -606.5470 -402.6619 42.4662 -12.0324 9.0100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4993492 2.987E-9 2.427E-5 2.4479384,-5.0451222,2.5971838,-0.1002268,0.8173,-7.3428046 C01 [X(B1F3H17O9)] -0.1123564 -0.6322075 0.0582598 -0.000039532 0.000028633 0.000074728 -0.000000720 -0.000013344 -0.000001630 0.000003098 -0.000003404 -0.000028656 0.000028662 -0.000013406 -0.000009298 -0.000023295 -0.000001332 -0.000075474 0.000003137 0.000026693 0.000006102 0.000043513 -0.000028604 0.000000627 0.000024108 -0.000008165 0.000035376 0.000027299 -0.000014857 -0.000002676 0.000005732 0.000008541 -0.000000003 -0.000001292 -0.000001725 -0.000002923 0.000010174 0.000012091 0.000020016 0.000001860 0.000025505 -0.000023465 0.000001572 -0.000002755 0.000002629 -0.000015005 -0.000007491 -0.000011048 -0.000048623 -0.000015945 0.000020532 0.000012272 0.000010370 -0.000020647 -0.000022665 0.000021495 0.000004198 -0.000008449 0.000007200 -0.000000727 -0.000060531 0.000011810 -0.000010934 0.000042212 -0.000006092 0.000012513 0.000025833 -0.000064764 0.000025041 -0.000010709 -0.000011489 0.000018458 -0.000042435 0.000073833 -0.000027070 0.000005010 -0.000010026 -0.000021667 0.000026809 -0.000005373 -0.000007205 -0.000012054 0.000002866 0.000013250 0.000032687 -0.000009992 0.000007902 0.000001159 -0.000008689 -0.000001040 -0.000009829 -0.000001584 0.000003093 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.588,-1.486,-.1825;.0909,-2.6545,.2099;-.7835,-1.5538,-1.6234;-1.8777,-1.4283,.4102;.2098,-.3337,.1637;-.2598,.5019,-.0185;1.6995,-2.8755,-1.1447;-.7003,1.9603,-1.5331;2.5374,-.6134,-1.9096;-2.5537,1.2066,1.318;-2.0671,1.7016,.6308;1.8893,2.6628,.1145;1.8464,2.1838,.9722;-2.4761,.2788,1.0407;2.3388,2.0478,-.4844;-.7667,2.2337,-.5953;.1254,2.5742,-.3597;1.8897,-2.619,-2.0586;1.0038,-2.3755,-2.3639;2.2179,.2464,-1.5934;1.5731,-.0184,-.8967;1.4477,1.0038,2.3076;1.0969,.309,1.7204;.6732,1.257,2.8456;-.1915,.891,-2.9914;.7423,.7746,-2.7299;-.592,.0529,-2.7109;-1.048,1.4705,3.5933;-1.2866,.7072,4.1269;-1.6346,1.4149,2.8003; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF14 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.588,-1.486,-.1825;.0909,-2.6545,.2099;-.7835,-1.5538,-1.6234;-1.8777,-1.4283,.4102;.2098,-.3337,.1637;-.2598,.5019,-.0185;1.6995,-2.8755,-1.1447;-.7003,1.9603,-1.5331;2.5375,-.6134,-1.9096;-2.5537,1.2066,1.318;-2.0671,1.7016,.6308;1.8893,2.6628,.1145;1.8464,2.1838,.9722;-2.4761,.2788,1.0407;2.3388,2.0478,-.4844;-.7667,2.2337,-.5953;.1254,2.5742,-.3597;1.8897,-2.619,-2.0586;1.0038,-2.3755,-2.3639;2.2179,.2464,-1.5934;1.5731,-.0184,-.8967;1.4477,1.0038,2.3076;1.0969,.309,1.7204;.6732,1.257,2.8456;-.1915,.891,-2.9914;.7423,.7746,-2.7299;-.592,.0529,-2.7109;-1.048,1.4705,3.5933;-1.2866,.7072,4.1269;-1.6346,1.4149,2.8003; Optimization acidity/ CONF14 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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/9H2O/9Agua-BF3/acidity/gas/CONF14/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 R31 R32 R33 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 21 23 16 18 16 25 18 20 11 14 30 16 13 15 17 22 17 19 21 26 23 24 28 26 27 29 30 1.4072 1.4557 1.4206 1.4436 2.1146 0.9756 1.7557 1.9035 1.8944 0.9681 0.9791 1.8786 2.1128 0.9702 0.9767 0.9714 1.7565 1.8648 0.9833 0.9689 1.8287 1.8262 0.9836 0.9681 0.9856 1.9359 0.975 0.9764 1.8887 0.9768 0.9703 0.9614 0.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 21 5 2 16 18 11 11 14 13 13 15 6 6 6 8 8 11 7 7 9 9 9 21 13 13 23 5 22 8 8 26 20 24 24 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 7 8 9 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 23 24 25 25 25 26 28 28 28 3 4 5 4 5 5 7 6 21 23 21 23 23 16 18 25 20 14 30 30 15 17 17 8 11 17 11 17 17 9 19 19 21 26 26 23 24 24 22 28 26 27 27 25 29 30 30 107.5807 110.82 109.2297 107.0327 110.4114 111.6707 105.9759 111.8914 115.316 136.313 96.1504 95.0432 94.0964 165.5968 136.5877 157.0503 139.7504 104.0832 105.8399 108.2038 104.4891 99.2314 104.8569 91.0473 74.0735 90.0493 126.6864 105.3429 125.0154 104.1921 100.6416 93.6759 101.985 107.5484 89.4019 95.6566 114.1075 103.3692 154.266 166.002 96.8329 98.9403 102.367 156.6978 110.8694 102.5293 104.6779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 12 12 5 10 10 12 12 5 10 11 13 17 21 30 11 13 17 21 30 16 22 16 20 28 16 22 16 20 28 1 3 2 7 1 1 3 2 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.438 162.5962 184.9295 174.1958 188.0637 182.788 181.6855 170.6455 178.8792 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 5 2 2 2 3 3 3 4 4 4 1 1 21 23 1 1 6 6 23 23 1 6 21 5 5 5 2 2 25 25 25 16 16 20 20 18 18 14 14 14 30 30 30 11 11 14 14 13 13 13 15 15 15 15 15 17 17 9 21 13 24 13 23 22 22 8 27 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 20 20 22 22 22 22 24 24 25 25 2 2 2 5 5 5 5 5 5 5 5 5 7 6 6 6 20 20 20 20 20 20 23 23 23 16 16 16 18 18 16 16 16 25 25 18 18 20 20 16 16 16 16 16 16 28 28 28 28 16 16 16 16 16 16 22 22 22 22 26 26 23 23 24 24 28 28 26 26 7 7 7 6 21 23 6 21 23 6 21 23 18 16 16 16 9 26 9 26 9 26 22 22 22 8 11 17 9 19 6 11 17 26 27 7 19 21 26 6 8 17 6 8 17 24 29 24 29 6 8 11 6 8 11 23 24 23 24 25 25 5 5 28 28 29 30 20 20 47.4373 164.1309 -72.4296 -174.8803 76.5892 -50.9743 67.0119 -41.5186 -169.0821 -51.9465 -160.477 71.9595 -27.0484 -129.7826 -9.3311 85.3515 -35.2097 71.0895 -151.0514 -44.7522 113.5308 -140.1701 -150.3528 -20.986 75.5687 63.6113 -168.3518 -41.7353 82.3001 -14.2923 -16.7553 -87.5701 73.5832 -46.218 57.5039 -58.7971 43.1564 26.7699 -66.4367 -33.6336 40.7254 -108.8555 76.3388 150.6978 1.117 -41.144 -155.622 68.9535 -45.5245 -45.9185 -134.4514 16.7638 60.1259 -28.407 122.8082 -47.9182 -152.759 57.4478 -47.393 98.5972 -3.7891 -31.865 84.5852 94.9602 -7.5928 77.5121 -33.7428 58.8326 -41.9164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00031 0.00074 0.00083 0.00085 0.00115 0.00155 0.00174 0.00234 0.00259 0.00319 0.00335 0.00448 0.00516 0.00595 0.00649 0.00728 0.00743 0.00782 0.00850 0.00947 0.01000 0.01011 0.01165 0.01213 0.01223 0.01319 0.01456 0.01501 0.01572 0.01616 0.01706 0.01770 0.01810 0.01881 0.02018 0.02133 0.02250 0.02293 0.02307 0.02367 0.02491 0.02807 0.02898 0.02992 0.03347 0.03609 0.04219 0.05068 0.05711 0.05848 0.06535 0.06870 0.07538 0.07880 0.08485 0.09320 0.10265 0.10920 0.12342 0.14531 0.17251 0.19210 0.23481 0.24194 0.32278 0.37783 0.40367 0.42515 0.43105 0.43730 0.45109 0.45769 0.46769 0.47048 0.47949 0.48565 0.49583 0.49613 0.50274 0.50360 0.50644 0.51677 0.54134 Angle between quadratic step and forces= 71.82 degrees. 1 2 3 0.00365501 0.00003010 0.00000000 0.00003001 0.00000675 0.00000675 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.65923 2.75087 2.68447 2.72807 3.99593 1.84365 3.31779 3.59718 3.57989 1.82947 1.85016 3.55004 3.99267 1.83346 1.84578 1.83571 3.31922 3.52395 1.85811 1.83102 3.45571 3.45094 1.85867 1.82941 1.86249 3.65840 1.84247 1.84517 3.56912 1.84582 1.83365 1.81674 1.86704 1.87764 1.93417 1.90642 1.86807 1.92704 1.94902 1.84963 1.95287 2.01264 2.37911 1.67814 1.65882 1.64229 2.89021 2.38391 2.74104 2.43911 1.81660 1.84725 1.88851 1.82368 1.73192 1.83010 1.58907 1.29283 1.57166 2.21109 1.83858 2.18193 1.81850 1.75653 1.63495 1.77997 1.87707 1.56036 1.66952 1.99155 1.80413 2.69245 2.89728 1.69005 1.72683 1.78664 2.73489 1.93504 1.78947 1.82697 2.87342 2.86998 2.83784 3.22763 3.04029 3.28233 3.19025 3.17101 2.97833 3.12203 0.82794 2.86462 -1.26414 -3.05224 1.33673 -0.88967 1.16958 -0.72464 -2.95104 -0.90664 -2.80085 1.25593 -0.47208 -2.26513 -0.16286 1.48966 -0.61452 1.24075 -2.63634 -0.78107 1.98149 -2.44643 -2.62415 -0.36627 1.31892 1.11023 -2.93829 -0.72842 1.43641 -0.24945 -0.29244 -1.52839 1.28427 -0.80666 1.00363 -1.02620 0.75322 0.46722 -1.15954 -0.58702 0.71079 -1.89989 1.33236 2.63017 0.01950 -0.71810 -2.71612 1.20346 -0.79455 -0.80143 -2.34662 0.29258 1.04940 -0.49580 2.14341 -0.83633 -2.66615 1.00265 -0.82716 1.72085 -0.06613 -0.55615 1.47629 1.65737 -0.13252 1.35284 -0.58892 1.02682 -0.73158 0.00002 0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 0.00112 -0.00016 -0.00016 0.02622 0.00004 0.00061 0.00079 -0.00100 -0.00041 0.00001 0.00005 -0.00082 0.00004 -0.00000 -0.00001 0.00048 -0.00064 -0.00011 0.00004 0.00080 0.00206 -0.00000 0.00041 -0.00004 -0.00183 -0.00001 0.00011 -0.00085 0.00008 -0.00003 0.00004 -0.00001 -0.00027 0.00029 0.00052 -0.00024 -0.00055 0.00021 0.00071 0.00045 0.00057 -0.00086 0.00041 -0.00035 0.00006 0.00007 -0.01849 0.00107 -0.00135 -0.00024 0.00029 -0.00059 -0.00005 -0.00039 -0.00119 -0.00089 0.00101 0.00094 0.00001 -0.00026 0.00063 0.00356 0.00031 -0.00088 0.00013 -0.00070 0.00116 0.00044 -0.00207 -0.00020 -0.00049 -0.00094 0.00006 0.00043 0.00001 0.00004 -0.00413 0.00035 -0.00015 -0.00066 0.00013 -0.00065 0.00153 -0.00106 -0.00068 0.00100 0.00045 -0.00127 -0.00037 0.00057 0.00028 0.00110 0.00305 0.00191 0.00204 0.00339 0.00226 0.00239 0.00392 0.00279 0.00292 0.00188 -0.00031 0.00072 0.00078 0.00060 -0.00016 0.00001 -0.00075 0.00036 -0.00040 -0.00071 -0.00127 -0.00088 -0.00057 -0.00045 -0.00033 0.00259 0.00266 -0.00020 -0.00079 0.00052 0.00026 0.00035 -0.01373 -0.01323 -0.00017 -0.00130 -0.00092 -0.00120 -0.00223 -0.00160 -0.00188 -0.00292 0.00441 0.00911 0.00384 0.00854 0.00017 0.00087 0.00140 -0.00023 0.00047 0.00101 0.00158 0.00185 0.00023 0.00049 0.00284 0.00238 0.00068 -0.00141 0.02330 0.02361 -0.02797 -0.02637 -0.00212 -0.00258 -0.00058 0.00112 -0.00016 -0.00016 0.02623 0.00004 0.00060 0.00078 -0.00100 -0.00040 0.00001 0.00005 -0.00081 0.00004 0.00000 -0.00001 0.00048 -0.00064 -0.00011 0.00004 0.00080 0.00206 -0.00000 0.00041 -0.00006 -0.00182 -0.00001 0.00010 -0.00086 0.00008 -0.00003 0.00004 -0.00001 -0.00028 0.00029 0.00053 -0.00024 -0.00055 0.00020 0.00071 0.00045 0.00057 -0.00086 0.00042 -0.00036 0.00006 0.00006 -0.01848 0.00106 -0.00134 -0.00024 0.00029 -0.00058 -0.00005 -0.00040 -0.00119 -0.00089 0.00101 0.00094 0.00001 -0.00025 0.00063 0.00358 0.00031 -0.00087 0.00012 -0.00069 0.00116 0.00044 -0.00208 -0.00021 -0.00050 -0.00097 0.00006 0.00043 0.00001 0.00004 -0.00413 0.00033 -0.00015 -0.00066 0.00013 -0.00064 0.00152 -0.00107 -0.00068 0.00100 0.00045 -0.00127 -0.00038 0.00056 0.00027 0.00108 0.00304 0.00190 0.00204 0.00339 0.00225 0.00238 0.00392 0.00278 0.00291 0.00189 -0.00030 0.00072 0.00078 0.00059 -0.00017 -0.00000 -0.00075 0.00035 -0.00040 -0.00071 -0.00128 -0.00088 -0.00056 -0.00045 -0.00032 0.00262 0.00266 -0.00020 -0.00079 0.00052 0.00026 0.00035 -0.01373 -0.01322 -0.00018 -0.00130 -0.00092 -0.00120 -0.00224 -0.00160 -0.00188 -0.00292 0.00441 0.00911 0.00384 0.00855 0.00017 0.00087 0.00141 -0.00023 0.00047 0.00101 0.00158 0.00185 0.00023 0.00050 0.00283 0.00238 0.00067 -0.00143 0.02330 0.02361 -0.02797 -0.02637 -0.00212 -0.00258 2.65865 2.75199 2.68430 2.72791 4.02216 1.84369 3.31838 3.59796 3.57889 1.82907 1.85017 3.55009 3.99186 1.83349 1.84579 1.83570 3.31971 3.52331 1.85800 1.83106 3.45651 3.45300 1.85867 1.82982 1.86244 3.65658 1.84246 1.84528 3.56826 1.84590 1.83363 1.81678 1.86703 1.87735 1.93446 1.90695 1.86783 1.92650 1.94922 1.85034 1.95332 2.01321 2.37825 1.67856 1.65846 1.64235 2.89027 2.36543 2.74211 2.43777 1.81636 1.84754 1.88793 1.82362 1.73152 1.82891 1.58819 1.29384 1.57259 2.21110 1.83833 2.18256 1.82208 1.75683 1.63408 1.78009 1.87638 1.56151 1.66996 1.98947 1.80393 2.69195 2.89631 1.69012 1.72726 1.78665 2.73493 1.93091 1.78981 1.82683 2.87276 2.87012 2.83720 3.22915 3.03922 3.28165 3.19125 3.17146 2.97705 3.12165 0.82850 2.86489 -1.26305 -3.04920 1.33864 -0.88763 1.17297 -0.72239 -2.94866 -0.90272 -2.79807 1.25884 -0.47020 -2.26544 -0.16213 1.49045 -0.61394 1.24058 -2.63634 -0.78183 1.98184 -2.44683 -2.62487 -0.36755 1.31804 1.10966 -2.93874 -0.72874 1.43902 -0.24678 -0.29264 -1.52917 1.28479 -0.80640 1.00398 -1.03994 0.74000 0.46704 -1.16084 -0.58794 0.70959 -1.90212 1.33077 2.62829 0.01658 -0.71369 -2.70701 1.20731 -0.78601 -0.80126 -2.34575 0.29399 1.04917 -0.49532 2.14442 -0.83475 -2.66429 1.00288 -0.82666 1.72368 -0.06375 -0.55548 1.47486 1.68067 -0.10891 1.32487 -0.61530 1.02470 -0.73416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.024266 0.003658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259509e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.1395230649 30 30 30 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) -0.0353533953 0.000000 1.407206 0.000000 1.455697 2.310142 0.000000 1.420558 2.327927 2.312679 0.000000 1.443635 2.324323 2.380959 2.369946 0.000000 2.021431 3.183994 2.660026 2.554813 0.975620 0.000000 2.844213 2.114557 2.853344 4.160417 3.223699 4.063748 0.000000 3.703250 4.996065 3.516328 4.079900 2.994969 2.148281 5.412563 0.000000 3.675972 3.826694 3.463403 5.053637 3.129650 3.555909 2.530671 4.153207 0.000000 3.655863 4.809356 4.405136 2.867698 3.367726 2.746792 6.388936 3.483084 6.296770 0.000000 3.606948 4.879554 4.162573 3.143395 3.089476 2.264386 6.187923 2.572462 5.745864 0.976747 0.000000 4.841258 5.614003 5.286234 5.569136 3.435430 3.050583 5.682822 3.148697 3.905167 4.827975 4.104138 0.000000 4.552646 5.203060 5.255743 5.218425 3.109617 2.871626 5.486269 3.579345 4.075055 4.520511 3.957826 0.983271 0.000000 2.859279 3.985493 3.649725 1.915686 2.891017 2.466457 5.671114 3.550318 5.885172 0.971416 1.536047 5.059407 4.724081 0.000000 4.598376 5.258020 4.900814 5.537390 3.259481 3.059346 5.008392 3.216136 3.025354 5.281328 4.558004 0.968934 1.543499 5.351415 0.000000 3.746761 5.027716 3.924589 3.956684 2.849706 1.894398 5.699832 0.979065 4.555291 2.812269 1.864794 2.782550 3.047552 3.069107 3.113025 0.000000 4.126206 5.259743 4.411782 4.541518 2.955807 2.135264 5.726571 1.560631 4.287295 3.444213 2.559241 1.828682 2.210839 3.741290 2.278496 0.983566 0.000000 3.307939 2.895305 2.910301 4.658981 3.603219 4.303691 0.968115 5.287178 2.112832 6.766083 6.446443 5.711326 5.679234 6.087894 4.945579 5.722381 5.741765 0.000000 2.843249 2.745112 2.101960 4.110538 3.344928 3.921369 1.490158 4.732258 2.379813 6.248543 5.917976 5.684310 5.711971 5.544967 4.988070 5.244770 5.411885 0.968082 0.000000 3.586843 4.023869 3.500078 4.857347 2.730705 2.946997 3.196354 3.384875 0.970224 5.671581 5.042480 2.977223 3.236300 5.382669 2.118883 3.722040 3.364422 2.921394 2.990373 0.000000 2.708171 3.220298 2.904985 3.950175 1.755698 2.097938 2.870637 3.080365 1.519822 4.841054 4.306141 2.882967 2.901232 4.498587 2.241811 3.261484 3.017573 2.865832 2.834189 0.985589 0.000000 4.067395 4.429972 5.193514 4.535861 2.813863 2.928920 5.199111 4.503358 4.646216 4.126970 3.956376 2.785155 1.826158 4.186532 3.111146 3.852711 3.365893 5.690648 5.782745 4.047845 3.365793 0.000000 3.111572 3.475079 4.264631 3.685579 1.903544 2.214006 4.325856 4.067228 4.012803 3.780820 3.624616 2.957569 2.153243 3.637215 3.070314 3.541194 3.225179 4.845857 4.888472 3.498883 2.680192 0.974993 0.000000 4.275950 4.752488 5.476713 4.432761 3.152395 3.105442 5.835527 4.642607 5.439212 3.570552 3.551364 3.303597 2.396846 3.759331 3.806299 3.855737 3.508354 6.368197 6.359527 4.807513 4.054792 0.976424 1.531101 0.000000 3.701056 4.785269 2.863467 4.449019 3.408191 2.999060 4.601470 1.878599 3.298651 4.924514 4.158813 4.137149 4.640498 4.674574 3.745122 2.806256 3.140024 4.185868 3.534546 2.859262 2.885920 5.547970 4.919395 5.912050 0.000000 3.656444 4.563462 2.995698 4.645202 3.144020 2.903517 4.092964 2.218069 2.412854 5.237975 4.477411 3.601634 4.112189 4.982088 3.035171 2.993821 3.039314 3.644581 3.182044 1.935943 2.163198 5.091860 4.488656 5.596753 0.976765 0.000000 2.959907 4.040658 1.949602 3.686214 3.009196 2.749654 4.034806 2.244378 3.298392 4.627219 4.007637 4.577235 4.904151 4.204125 4.186433 3.043335 3.521320 3.704434 2.926475 3.030126 2.825498 5.499979 4.749123 5.824470 0.970328 1.517098 0.000000 4.817555 5.455320 6.035749 4.384493 4.074217 3.821612 6.991805 5.161449 6.890527 2.741119 3.141390 4.706509 3.969433 3.158411 5.332045 4.266819 4.268596 7.569519 7.381770 6.250339 5.408066 2.845942 3.075294 1.888696 6.665439 6.608538 6.477650 0.000000 4.885574 5.342488 6.199279 4.327090 4.362305 4.275623 7.038681 5.826595 7.266805 3.121607 3.717569 5.478148 4.684904 3.335132 6.017016 4.989904 5.060491 7.707985 7.541917 6.724323 5.825921 3.297654 3.410446 2.405225 7.204414 7.151029 6.904017 0.961379 0.000000 4.290330 5.123214 5.394999 3.722248 3.662043 3.266358 6.714645 4.466338 6.610758 1.756458 2.230635 4.603097 4.006277 2.257178 5.193936 3.599069 3.798258 7.231927 6.928003 5.959169 5.100107 3.148403 3.138506 2.313640 5.991708 6.053324 5.771860 0.987996 1.543287 0.000000 BF3H17O9(1-) 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.4534,-.0607;-1.3756,-2.0015,-1.2187;-1.8671,-1.1773,.8827;.075,-2.3908,.5599;-.102,-.2345,-.4075;.384,.1368,.3526;-3.0118,-.7499,-1.6958;.2117,1.389,2.0896;-2.5323,1.6406,-1.0178;2.4916,-1.182,1.5205;2.1116,-.311,1.7463;1.094,2.9852,-.4771;1.4799,2.3468,-1.1176;1.7207,-1.7196,1.2748;.1493,3.0028,-.6916;1.1011,1.2557,1.7026;1.2103,1.9796,1.0458;-3.6132,-.1642,-1.2136;-3.439,-.4401,-.3022;-1.699,1.9679,-.6437;-1.1313,1.1628,-.6733;1.9285,.8337,-2.0364;1.1856,.2962,-1.705;2.7147,.3727,-1.6861;-1.6658,1.3804,2.1543;-1.814,1.7913,1.2807;-1.8186,.44,1.9703;3.92,-.766,-.7818;3.954,-1.6307,-1.2006;3.4616,-.9228,.0793; 0.5486942 0.3934904 0.3350748 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49934917090 -1012.49934917 1 1.009387221672e+03 -4.579415414230e+03 1.476424673717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.15% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.71D+01 1.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.97D+00 2.07D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.10D-02 1.88D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.62D-04 1.08D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.65D-07 5.03D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.03D-10 1.39D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.11D-13 6.84D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.69D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.323 -2.437 94.715 -0.004 -0.002 91.695 115.224 -2.272 113.837 0.091 0.728 112.906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17632.400S Tue Aug 1 20:12:20 2023 -24.52785 -24.52532 -24.52363 -19.02235 -19.01978 -19.01483 -19.01346 -19.01321 -19.01283 -19.00640 -19.00297 -18.99860 -6.73782 -1.07828 -1.03699 -1.03436 -0.91891 -0.91431 -0.91145 -0.90326 -0.90137 -0.89819 -0.89168 -0.88870 -0.87851 -0.45987 -0.43159 -0.43033 -0.42723 -0.42433 -0.42371 -0.41857 -0.41337 -0.40592 -0.40490 -0.38241 -0.37582 -0.33273 -0.31914 -0.31711 -0.30721 -0.30322 -0.30024 -0.29419 -0.28854 -0.28159 -0.27707 -0.26589 -0.26457 -0.26244 -0.25399 -0.24188 -0.22123 -0.21797 -0.21617 -0.21271 -0.20842 -0.20758 -0.20433 -0.20081 -0.19395 0.09710 0.11147 0.13006 0.13386 0.16095 0.17764 0.17848 0.18767 0.19154 0.21078 0.22128 0.22455 0.23501 0.23567 0.24268 0.24857 0.25105 0.25389 0.26475 0.26970 0.27858 0.28189 0.28559 0.28661 0.28980 0.30238 0.30366 0.31327 0.31765 0.31960 0.32480 0.32840 0.33125 0.33235 0.34218 0.34411 0.34795 0.35435 0.36121 0.36677 0.36954 0.37483 0.37615 0.37867 0.38482 0.38579 0.39377 0.39507 0.39919 0.40772 0.41939 0.42548 0.42992 0.44006 0.45073 0.45746 0.46820 0.47398 0.49154 0.50905 0.52036 0.52473 0.54214 0.55525 0.56677 0.58149 0.58524 0.59445 0.59841 0.60761 0.61914 0.63073 0.63643 0.63983 0.64719 0.65732 0.66226 0.66611 0.67386 0.68059 0.69265 0.70434 0.70989 0.72037 0.72188 0.73150 0.74247 0.75345 0.76494 0.77951 0.80336 0.81165 0.84508 0.91567 1.04035 1.05130 1.06512 1.07072 1.07842 1.08733 1.09541 1.09998 1.10995 1.11718 1.12419 1.13206 1.13696 1.14397 1.16104 1.16191 1.16638 1.18197 1.19063 1.19181 1.19436 1.21071 1.21248 1.22977 1.24467 1.25132 1.27536 1.29943 1.35448 1.35864 1.36297 1.37881 1.38402 1.38901 1.39818 1.40203 1.41540 1.43070 1.44465 1.45039 1.45859 1.46208 1.47299 1.48687 1.49435 1.50043 1.50536 1.51123 1.51638 1.53225 1.53767 1.54184 1.55611 1.56308 1.57325 1.57760 1.58750 1.59377 1.60881 1.62165 1.63004 1.63660 1.64197 1.67509 1.68202 1.69943 1.71571 1.71973 1.74978 1.75326 1.77016 1.79228 1.80487 1.80875 1.83691 1.84981 1.87715 1.89271 1.90961 1.91440 1.92614 1.94780 1.95211 1.99823 2.11210 2.13267 2.16118 2.19251 2.20996 2.24678 2.25087 2.27323 2.29721 2.32054 2.33088 2.34220 2.36744 2.37931 2.40070 2.41323 2.44727 2.45111 2.47803 2.48820 2.51730 2.53138 2.60999 2.62378 2.63518 2.71014 2.74490 2.74909 2.77218 2.78401 2.80445 2.81258 2.84023 2.85722 2.86559 2.89081 2.89888 2.90853 2.94299 3.02478 3.19127 3.20412 3.21145 3.21573 3.22371 3.23056 3.23468 3.23931 3.24310 3.24930 3.25050 3.26250 3.26728 3.27224 3.28072 3.29939 3.32065 3.33625 3.36569 3.41729 3.43947 3.45104 3.45854 3.46046 3.47518 3.48110 3.48855 3.67279 3.78967 3.79402 3.81079 3.82303 3.84391 3.85244 3.86918 3.89890 3.90097 3.92425 3.94230 3.94965 3.96121 3.96848 4.00149 4.00649 4.01449 4.01780 4.02455 4.02740 4.03663 4.05114 4.05673 4.07830 4.09749 4.12142 4.21052 4.33863 4.34884 4.51277 4.76181 4.77748 5.11530 5.12552 5.13286 5.14595 5.15420 5.18385 5.18741 5.21100 5.33127 5.44787 5.47522 5.51482 5.53076 5.53932 5.55060 5.55914 5.57401 5.58054 5.69184 5.74500 5.75484 5.76517 5.76839 5.78753 5.79442 5.81804 5.86296 6.44427 6.47913 6.51225 6.54636 6.56208 6.58250 6.59662 6.72689 6.76177 14.69697 49.98940 49.99318 50.01343 50.02122 50.03641 50.03872 50.05033 50.06131 50.11679 66.95343 66.97920 66.98319 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.095162 -0.417434 -0.512300 -0.407820 -0.995103 0.328259 0.271218 0.374872 0.371487 -0.621837 0.343285 -0.648492 0.353724 0.277056 0.292205 -0.809373 0.396194 -0.558651 0.273042 -0.766456 0.354769 -0.689096 0.325843 0.385341 -0.598227 0.346844 0.273269 -0.669556 0.239770 0.392003 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.095162 -0.417434 -0.512300 -0.407820 -0.666843 -0.001496 -0.002563 -0.038307 -0.014391 -0.040201 0.022088 0.021887 -0.037783 -1.00000 -2.88369811e-01 -5.44830221e-01 -1.88964632e-01 1.01322580e+02 -2.43705697e+00 9.47146548e+01 -4.26702149e-03 -1.74474963e-03 9.16953357e+01 -5.3593 -3.1829 -0.0005 0.0007 0.0008 3.4093 34.1352 40.9166 59.3304 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1258 40.9090 59.3282 66.1789 68.8434 79.2040 82.4396 98.5535 101.2089 113.9831 119.0054 134.9351 141.5831 164.7925 166.0921 173.7844 178.7843 194.7942 209.4676 217.7169 223.2013 235.7634 245.1149 258.4636 262.5684 286.8417 349.0171 366.0801 380.4458 428.9190 452.5182 471.2445 487.3600 513.0799 517.0513 522.7876 530.5940 545.5783 575.0328 596.2459 622.3294 633.1848 664.2790 672.0592 706.1112 730.8273 746.0829 750.4966 793.4269 811.2918 833.7769 858.2499 889.0033 927.1424 936.5325 1005.2229 1023.2851 1101.9236 1295.0279 1684.7918 1688.7925 1693.5457 1704.1777 1708.1288 1713.8612 1726.2207 1739.2951 3360.9639 3394.1380 3420.6631 3485.9125 3528.7982 3567.7036 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.4534,-.0607;-1.3756,-2.0015,-1.2187;-1.8671,-1.1773,.8827;.075,-2.3908,.5599;-.102,-.2345,-.4075;.384,.1368,.3526;-3.0118,-.7499,-1.6958;.2117,1.389,2.0896;-2.5323,1.6406,-1.0178;2.4916,-1.182,1.5205;2.1116,-.311,1.7463;1.094,2.9852,-.4771;1.4799,2.3468,-1.1176;1.7207,-1.7196,1.2748;.1493,3.0028,-.6916;1.1011,1.2557,1.7026;1.2103,1.9796,1.0458;-3.6132,-.1642,-1.2136;-3.439,-.4401,-.3022;-1.699,1.9679,-.6437;-1.1313,1.1628,-.6733;1.9285,.8337,-2.0364;1.1856,.2962,-1.705;2.7147,.3727,-1.6861;-1.6658,1.3804,2.1543;-1.814,1.7913,1.2807;-1.8186,.44,1.9703;3.92,-.766,-.7818;3.954,-1.6307,-1.2006;3.4616,-.9228,.0793; 0.5486942 0.3934904 0.3350748 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49934917092 -1012.49934917 1 1.009387217416e+03 -4.579415413865e+03 1.476424677608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT149.800S Tue Aug 1 20:12:39 2023 -24.52785 -24.52532 -24.52363 -19.02235 -19.01978 -19.01483 -19.01346 -19.01321 -19.01283 -19.00640 -19.00297 -18.99860 -6.73782 -1.07828 -1.03699 -1.03436 -0.91891 -0.91431 -0.91145 -0.90326 -0.90137 -0.89819 -0.89168 -0.88870 -0.87851 -0.45987 -0.43159 -0.43033 -0.42723 -0.42433 -0.42371 -0.41857 -0.41337 -0.40592 -0.40490 -0.38241 -0.37582 -0.33273 -0.31914 -0.31711 -0.30721 -0.30322 -0.30024 -0.29419 -0.28854 -0.28159 -0.27707 -0.26589 -0.26457 -0.26244 -0.25399 -0.24188 -0.22123 -0.21797 -0.21617 -0.21271 -0.20842 -0.20758 -0.20433 -0.20081 -0.19395 0.09710 0.11147 0.13006 0.13386 0.16095 0.17764 0.17848 0.18767 0.19154 0.21078 0.22128 0.22455 0.23501 0.23567 0.24268 0.24857 0.25105 0.25389 0.26475 0.26970 0.27858 0.28189 0.28559 0.28661 0.28980 0.30238 0.30366 0.31327 0.31765 0.31960 0.32480 0.32840 0.33125 0.33235 0.34218 0.34411 0.34795 0.35435 0.36121 0.36677 0.36954 0.37483 0.37615 0.37867 0.38482 0.38579 0.39377 0.39507 0.39919 0.40772 0.41939 0.42548 0.42992 0.44006 0.45073 0.45746 0.46820 0.47398 0.49154 0.50905 0.52036 0.52473 0.54214 0.55525 0.56677 0.58149 0.58524 0.59445 0.59841 0.60761 0.61914 0.63073 0.63643 0.63983 0.64719 0.65732 0.66226 0.66611 0.67386 0.68059 0.69265 0.70434 0.70989 0.72037 0.72188 0.73150 0.74247 0.75345 0.76494 0.77951 0.80336 0.81165 0.84508 0.91567 1.04035 1.05130 1.06512 1.07072 1.07842 1.08733 1.09541 1.09998 1.10995 1.11718 1.12419 1.13206 1.13696 1.14397 1.16104 1.16191 1.16638 1.18197 1.19063 1.19181 1.19436 1.21071 1.21248 1.22977 1.24467 1.25132 1.27536 1.29943 1.35448 1.35864 1.36297 1.37881 1.38402 1.38901 1.39818 1.40203 1.41540 1.43070 1.44465 1.45039 1.45859 1.46208 1.47299 1.48687 1.49435 1.50043 1.50536 1.51123 1.51638 1.53225 1.53767 1.54184 1.55611 1.56308 1.57325 1.57760 1.58750 1.59377 1.60881 1.62165 1.63004 1.63660 1.64197 1.67509 1.68202 1.69943 1.71571 1.71973 1.74978 1.75326 1.77016 1.79228 1.80487 1.80875 1.83691 1.84981 1.87715 1.89271 1.90961 1.91440 1.92614 1.94780 1.95211 1.99823 2.11210 2.13267 2.16118 2.19251 2.20996 2.24678 2.25087 2.27323 2.29721 2.32054 2.33088 2.34220 2.36744 2.37931 2.40070 2.41323 2.44727 2.45111 2.47803 2.48820 2.51730 2.53138 2.60999 2.62378 2.63518 2.71014 2.74490 2.74909 2.77218 2.78401 2.80445 2.81258 2.84023 2.85722 2.86559 2.89081 2.89888 2.90853 2.94299 3.02478 3.19127 3.20412 3.21145 3.21573 3.22371 3.23056 3.23468 3.23931 3.24310 3.24930 3.25050 3.26250 3.26728 3.27224 3.28072 3.29939 3.32065 3.33625 3.36569 3.41729 3.43947 3.45104 3.45854 3.46046 3.47518 3.48110 3.48855 3.67279 3.78967 3.79402 3.81079 3.82303 3.84391 3.85244 3.86918 3.89890 3.90097 3.92425 3.94230 3.94965 3.96121 3.96848 4.00149 4.00649 4.01449 4.01780 4.02455 4.02740 4.03663 4.05114 4.05673 4.07830 4.09749 4.12142 4.21052 4.33863 4.34884 4.51277 4.76181 4.77748 5.11530 5.12552 5.13286 5.14595 5.15420 5.18385 5.18741 5.21100 5.33127 5.44787 5.47522 5.51482 5.53076 5.53932 5.55060 5.55914 5.57401 5.58054 5.69184 5.74500 5.75484 5.76517 5.76839 5.78753 5.79442 5.81804 5.86296 6.44427 6.47913 6.51225 6.54636 6.56207 6.58250 6.59662 6.72689 6.76177 14.69698 49.98940 49.99318 50.01343 50.02122 50.03641 50.03872 50.05033 50.06131 50.11679 66.95343 66.97920 66.98319 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.095163 -0.417434 -0.512300 -0.407821 -0.995102 0.328259 0.271218 0.374872 0.371487 -0.621837 0.343285 -0.648492 0.353724 0.277056 0.292205 -0.809373 0.396194 -0.558651 0.273042 -0.766457 0.354769 -0.689096 0.325843 0.385341 -0.598226 0.346844 0.273269 -0.669556 0.239770 0.392003 -1.00000 -0.7330 -1.3848 -0.4803 1.6388 -118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4429 -9.1005 1.9168 7.1837 -7.3245 -2.1562 2.4429 -18.5577 -37.9902 -10.3855 1.9873 -20.3402 4.4471 -7.1242 -20.0778 -6.5416 24.9365 -2785.6291 -1505.0339 -975.6379 -19.8679 -109.0315 -86.6329 23.5002 38.0782 -8.2225 -593.0504 -606.5470 -402.6619 42.4662 -12.0324 9.0100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4993492 RMSD=1.556e-09 Dipole=-0.1123563,-0.6322074,0.0582597 Quadrupole=2.4479377,-5.0451215,2.5971838,-0.1002274,0.8173001,-7.3428047 PG=C01 [X(B1F3H17O9)] 0 -0.5880062933 -1.4859996759 -0.1824513695 0 0.090899638 -2.6545079308 0.209852872 0 -0.7835185389 -1.5538419402 -1.6233632552 0 -1.8777400463 -1.4283099931 0.4102067343 0 0.2097636194 -0.3336851153 0.1636936532 0 -0.2598073541 0.5018616337 -0.0185123198 0 1.6995435224 -2.8755234436 -1.1446831285 0 -0.7003303177 1.9603424057 -1.5330704728 0 2.5374497708 -0.613403891 -1.9095507779 0 -2.5536880607 1.206579831 1.3180307221 0 -2.0671249238 1.7016084047 0.6308356767 0 1.8893256871 2.6627847874 0.1145178382 0 1.8463635357 2.1837852649 0.9721514699 0 -2.4760736341 0.2788470512 1.040656057 0 2.3387645925 2.0478254411 -0.484366478 0 -0.7667293688 2.2336579174 -0.5952764223 0 0.1254132567 2.5741981306 -0.3596577239 0 1.8896724787 -2.6189519125 -2.0586138057 0 1.0038343606 -2.3755263722 -2.3639297638 0 2.2179275846 0.2464278339 -1.5934336975 0 1.5730504223 -0.018413111 -0.8967432485 0 1.4477412886 1.0037652133 2.3076305643 0 1.0969283219 0.3089803935 1.7204208491 0 0.6732173605 1.257017795 2.8455711231 0 -0.1915284073 0.8910257682 -2.9914312815 0 0.7423447229 0.7745650397 -2.7299203777 0 -0.5919815521 0.0529036488 -2.7108518655 0 -1.0479696673 1.4705034383 3.5933084686 0 -1.2866474748 0.707239496 4.1268914837 0 -1.6345875996 1.4148635933 2.8002641593 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.588,-1.486,-.1825;.0909,-2.6545,.2099;-.7835,-1.5538,-1.6234;-1.8777,-1.4283,.4102;.2098,-.3337,.1637;-.2598,.5019,-.0185;1.6995,-2.8755,-1.1447;-.7003,1.9603,-1.5331;2.5375,-.6134,-1.9096;-2.5537,1.2066,1.318;-2.0671,1.7016,.6308;1.8893,2.6628,.1145;1.8464,2.1838,.9722;-2.4761,.2788,1.0407;2.3388,2.0478,-.4844;-.7667,2.2337,-.5953;.1254,2.5742,-.3597;1.8897,-2.619,-2.0586;1.0038,-2.3755,-2.3639;2.2179,.2464,-1.5934;1.5731,-.0184,-.8967;1.4477,1.0038,2.3076;1.0969,.309,1.7204;.6732,1.257,2.8456;-.1915,.891,-2.9914;.7423,.7746,-2.7299;-.592,.0529,-2.7109;-1.048,1.4705,3.5933;-1.2866,.7072,4.1269;-1.6346,1.4149,2.8003; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF14 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1081.1395230649 30 30 30 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) -0.0353533953 0.000000 1.407206 0.000000 1.455697 2.310142 0.000000 1.420558 2.327927 2.312679 0.000000 1.443635 2.324323 2.380959 2.369946 0.000000 2.021431 3.183994 2.660026 2.554813 0.975620 0.000000 2.844213 2.114557 2.853344 4.160417 3.223699 4.063748 0.000000 3.703250 4.996065 3.516328 4.079900 2.994969 2.148281 5.412563 0.000000 3.675972 3.826694 3.463403 5.053637 3.129650 3.555909 2.530671 4.153207 0.000000 3.655863 4.809356 4.405136 2.867698 3.367726 2.746792 6.388936 3.483084 6.296770 0.000000 3.606948 4.879554 4.162573 3.143395 3.089476 2.264386 6.187923 2.572462 5.745864 0.976747 0.000000 4.841258 5.614003 5.286234 5.569136 3.435430 3.050583 5.682822 3.148697 3.905167 4.827975 4.104138 0.000000 4.552646 5.203060 5.255743 5.218425 3.109617 2.871626 5.486269 3.579345 4.075055 4.520511 3.957826 0.983271 0.000000 2.859279 3.985493 3.649725 1.915686 2.891017 2.466457 5.671114 3.550318 5.885172 0.971416 1.536047 5.059407 4.724081 0.000000 4.598376 5.258020 4.900814 5.537390 3.259481 3.059346 5.008392 3.216136 3.025354 5.281328 4.558004 0.968934 1.543499 5.351415 0.000000 3.746761 5.027716 3.924589 3.956684 2.849706 1.894398 5.699832 0.979065 4.555291 2.812269 1.864794 2.782550 3.047552 3.069107 3.113025 0.000000 4.126206 5.259743 4.411782 4.541518 2.955807 2.135264 5.726571 1.560631 4.287295 3.444213 2.559241 1.828682 2.210839 3.741290 2.278496 0.983566 0.000000 3.307939 2.895305 2.910301 4.658981 3.603219 4.303691 0.968115 5.287178 2.112832 6.766083 6.446443 5.711326 5.679234 6.087894 4.945579 5.722381 5.741765 0.000000 2.843249 2.745112 2.101960 4.110538 3.344928 3.921369 1.490158 4.732258 2.379813 6.248543 5.917976 5.684310 5.711971 5.544967 4.988070 5.244770 5.411885 0.968082 0.000000 3.586843 4.023869 3.500078 4.857347 2.730705 2.946997 3.196354 3.384875 0.970224 5.671581 5.042480 2.977223 3.236300 5.382669 2.118883 3.722040 3.364422 2.921394 2.990373 0.000000 2.708171 3.220298 2.904985 3.950175 1.755698 2.097938 2.870637 3.080365 1.519822 4.841054 4.306141 2.882967 2.901232 4.498587 2.241811 3.261484 3.017573 2.865832 2.834189 0.985589 0.000000 4.067395 4.429972 5.193514 4.535861 2.813863 2.928920 5.199111 4.503358 4.646216 4.126970 3.956376 2.785155 1.826158 4.186532 3.111146 3.852711 3.365893 5.690648 5.782745 4.047845 3.365793 0.000000 3.111572 3.475079 4.264631 3.685579 1.903544 2.214006 4.325856 4.067228 4.012803 3.780820 3.624616 2.957569 2.153243 3.637215 3.070314 3.541194 3.225179 4.845857 4.888472 3.498883 2.680192 0.974993 0.000000 4.275950 4.752488 5.476713 4.432761 3.152395 3.105442 5.835527 4.642607 5.439212 3.570552 3.551364 3.303597 2.396846 3.759331 3.806299 3.855737 3.508354 6.368197 6.359527 4.807513 4.054792 0.976424 1.531101 0.000000 3.701056 4.785269 2.863467 4.449019 3.408191 2.999060 4.601470 1.878599 3.298651 4.924514 4.158813 4.137149 4.640498 4.674574 3.745122 2.806256 3.140024 4.185868 3.534546 2.859262 2.885920 5.547970 4.919395 5.912050 0.000000 3.656444 4.563462 2.995698 4.645202 3.144020 2.903517 4.092964 2.218069 2.412854 5.237975 4.477411 3.601634 4.112189 4.982088 3.035171 2.993821 3.039314 3.644581 3.182044 1.935943 2.163198 5.091860 4.488656 5.596753 0.976765 0.000000 2.959907 4.040658 1.949602 3.686214 3.009196 2.749654 4.034806 2.244378 3.298392 4.627219 4.007637 4.577235 4.904151 4.204125 4.186433 3.043335 3.521320 3.704434 2.926475 3.030126 2.825498 5.499979 4.749123 5.824470 0.970328 1.517098 0.000000 4.817555 5.455320 6.035749 4.384493 4.074217 3.821612 6.991805 5.161449 6.890527 2.741119 3.141390 4.706509 3.969433 3.158411 5.332045 4.266819 4.268596 7.569519 7.381770 6.250339 5.408066 2.845942 3.075294 1.888696 6.665439 6.608538 6.477650 0.000000 4.885574 5.342488 6.199279 4.327090 4.362305 4.275623 7.038681 5.826595 7.266805 3.121607 3.717569 5.478148 4.684904 3.335132 6.017016 4.989904 5.060491 7.707985 7.541917 6.724323 5.825921 3.297654 3.410446 2.405225 7.204414 7.151029 6.904017 0.961379 0.000000 4.290330 5.123214 5.394999 3.722248 3.662043 3.266358 6.714645 4.466338 6.610758 1.756458 2.230635 4.603097 4.006277 2.257178 5.193936 3.599069 3.798258 7.231927 6.928003 5.959169 5.100107 3.148403 3.138506 2.313640 5.991708 6.053324 5.771860 0.987996 1.543287 0.000000 BF3H17O9(1-) 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.4534,-.0607;-1.3756,-2.0015,-1.2187;-1.8671,-1.1773,.8827;.075,-2.3908,.5599;-.102,-.2345,-.4075;.384,.1368,.3526;-3.0118,-.7499,-1.6958;.2117,1.389,2.0896;-2.5323,1.6406,-1.0178;2.4916,-1.182,1.5205;2.1116,-.311,1.7463;1.094,2.9852,-.4771;1.4799,2.3468,-1.1176;1.7207,-1.7196,1.2748;.1493,3.0028,-.6916;1.1011,1.2557,1.7026;1.2103,1.9796,1.0458;-3.6132,-.1642,-1.2136;-3.439,-.4401,-.3022;-1.699,1.9679,-.6437;-1.1313,1.1628,-.6733;1.9285,.8337,-2.0364;1.1856,.2962,-1.705;2.7147,.3727,-1.6861;-1.6658,1.3804,2.1543;-1.814,1.7913,1.2807;-1.8186,.44,1.9703;3.92,-.766,-.7818;3.954,-1.6307,-1.2006;3.4616,-.9228,.0793; 0.5486942 0.3934904 0.3350748 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= 388 RedAO= T EigKep= 1.40D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 399 399 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49934917092 -1012.49934917 1 1.009387217416e+03 -4.579415413865e+03 1.476424677608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5174.900S Tue Aug 1 20:24:56 2023 -24.52785 -24.52532 -24.52363 -19.02235 -19.01978 -19.01483 -19.01346 -19.01321 -19.01283 -19.00640 -19.00297 -18.99860 -6.73782 -1.07828 -1.03699 -1.03436 -0.91891 -0.91431 -0.91145 -0.90326 -0.90137 -0.89819 -0.89168 -0.88870 -0.87851 -0.45987 -0.43159 -0.43033 -0.42723 -0.42433 -0.42371 -0.41857 -0.41337 -0.40592 -0.40490 -0.38241 -0.37582 -0.33273 -0.31914 -0.31711 -0.30721 -0.30322 -0.30024 -0.29419 -0.28854 -0.28159 -0.27707 -0.26589 -0.26457 -0.26244 -0.25399 -0.24188 -0.22123 -0.21797 -0.21617 -0.21271 -0.20842 -0.20758 -0.20433 -0.20081 -0.19395 0.09710 0.11147 0.13006 0.13386 0.16095 0.17764 0.17848 0.18767 0.19154 0.21078 0.22128 0.22455 0.23501 0.23567 0.24268 0.24857 0.25105 0.25389 0.26475 0.26970 0.27858 0.28189 0.28559 0.28661 0.28980 0.30238 0.30366 0.31327 0.31765 0.31960 0.32480 0.32840 0.33125 0.33235 0.34218 0.34411 0.34795 0.35435 0.36121 0.36677 0.36954 0.37483 0.37615 0.37867 0.38482 0.38579 0.39377 0.39507 0.39919 0.40772 0.41939 0.42548 0.42992 0.44006 0.45073 0.45746 0.46820 0.47398 0.49154 0.50905 0.52036 0.52473 0.54214 0.55525 0.56677 0.58149 0.58524 0.59445 0.59841 0.60761 0.61914 0.63073 0.63643 0.63983 0.64719 0.65732 0.66226 0.66611 0.67386 0.68059 0.69265 0.70434 0.70989 0.72037 0.72188 0.73150 0.74247 0.75345 0.76494 0.77951 0.80336 0.81165 0.84508 0.91567 1.04035 1.05130 1.06512 1.07072 1.07842 1.08733 1.09541 1.09998 1.10995 1.11718 1.12419 1.13206 1.13696 1.14397 1.16104 1.16191 1.16638 1.18197 1.19063 1.19181 1.19436 1.21071 1.21248 1.22977 1.24467 1.25132 1.27536 1.29943 1.35448 1.35864 1.36297 1.37881 1.38402 1.38901 1.39818 1.40203 1.41540 1.43070 1.44465 1.45039 1.45859 1.46208 1.47299 1.48687 1.49435 1.50043 1.50536 1.51123 1.51638 1.53225 1.53767 1.54184 1.55611 1.56308 1.57325 1.57760 1.58750 1.59377 1.60881 1.62165 1.63004 1.63660 1.64197 1.67509 1.68202 1.69943 1.71571 1.71973 1.74978 1.75326 1.77016 1.79228 1.80487 1.80875 1.83691 1.84981 1.87715 1.89271 1.90961 1.91440 1.92614 1.94780 1.95211 1.99823 2.11210 2.13267 2.16118 2.19251 2.20996 2.24678 2.25087 2.27323 2.29721 2.32054 2.33088 2.34220 2.36744 2.37931 2.40070 2.41323 2.44727 2.45111 2.47803 2.48820 2.51730 2.53138 2.60999 2.62378 2.63518 2.71014 2.74490 2.74909 2.77218 2.78401 2.80445 2.81258 2.84023 2.85722 2.86559 2.89081 2.89888 2.90853 2.94299 3.02478 3.19127 3.20412 3.21145 3.21573 3.22371 3.23056 3.23468 3.23931 3.24310 3.24930 3.25050 3.26250 3.26728 3.27224 3.28072 3.29939 3.32065 3.33625 3.36569 3.41729 3.43947 3.45104 3.45854 3.46046 3.47518 3.48110 3.48855 3.67279 3.78967 3.79402 3.81079 3.82303 3.84391 3.85244 3.86918 3.89890 3.90097 3.92425 3.94230 3.94965 3.96121 3.96848 4.00149 4.00649 4.01449 4.01780 4.02455 4.02740 4.03663 4.05114 4.05673 4.07830 4.09749 4.12142 4.21052 4.33863 4.34884 4.51277 4.76181 4.77748 5.11530 5.12552 5.13286 5.14595 5.15420 5.18385 5.18741 5.21100 5.33127 5.44787 5.47522 5.51482 5.53076 5.53932 5.55060 5.55914 5.57401 5.58054 5.69184 5.74500 5.75484 5.76517 5.76839 5.78753 5.79442 5.81804 5.86296 6.44427 6.47913 6.51225 6.54636 6.56207 6.58250 6.59662 6.72689 6.76177 14.69698 49.98940 49.99318 50.01343 50.02122 50.03641 50.03872 50.05033 50.06131 50.11679 66.95343 66.97920 66.98319 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.095163 -0.417434 -0.512300 -0.407821 -0.995102 0.328259 0.271218 0.374872 0.371487 -0.621837 0.343285 -0.648492 0.353724 0.277056 0.292205 -0.809373 0.396194 -0.558651 0.273042 -0.766457 0.354769 -0.689096 0.325843 0.385341 -0.598226 0.346844 0.273269 -0.669556 0.239770 0.392003 -1.00000 -0.7330 -1.3848 -0.4803 1.6388 -118.6161 -107.5987 -102.3318 -7.3245 -2.1562 2.4429 -9.1005 1.9168 7.1837 -7.3245 -2.1562 2.4429 -18.5577 -37.9902 -10.3855 1.9873 -20.3402 4.4471 -7.1242 -20.0778 -6.5416 24.9365 -2785.6291 -1505.0339 -975.6379 -19.8679 -109.0315 -86.6329 23.5002 38.0782 -8.2225 -593.0504 -606.5470 -402.6619 42.4662 -12.0324 9.0100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4993492 RMSD=1.556e-09 Dipole=-0.1123563,-0.6322074,0.0582597 Quadrupole=2.4479377,-5.0451215,2.5971838,-0.1002274,0.8173001,-7.3428047 PG=C01 [X(B1F3H17O9)] 0 -0.5880062933 -1.4859996759 -0.1824513695 0 0.090899638 -2.6545079308 0.209852872 0 -0.7835185389 -1.5538419402 -1.6233632552 0 -1.8777400463 -1.4283099931 0.4102067343 0 0.2097636194 -0.3336851153 0.1636936532 0 -0.2598073541 0.5018616337 -0.0185123198 0 1.6995435224 -2.8755234436 -1.1446831285 0 -0.7003303177 1.9603424057 -1.5330704728 0 2.5374497708 -0.613403891 -1.9095507779 0 -2.5536880607 1.206579831 1.3180307221 0 -2.0671249238 1.7016084047 0.6308356767 0 1.8893256871 2.6627847874 0.1145178382 0 1.8463635357 2.1837852649 0.9721514699 0 -2.4760736341 0.2788470512 1.040656057 0 2.3387645925 2.0478254411 -0.484366478 0 -0.7667293688 2.2336579174 -0.5952764223 0 0.1254132567 2.5741981306 -0.3596577239 0 1.8896724787 -2.6189519125 -2.0586138057 0 1.0038343606 -2.3755263722 -2.3639297638 0 2.2179275846 0.2464278339 -1.5934336975 0 1.5730504223 -0.018413111 -0.8967432485 0 1.4477412886 1.0037652133 2.3076305643 0 1.0969283219 0.3089803935 1.7204208491 0 0.6732173605 1.257017795 2.8455711231 0 -0.1915284073 0.8910257682 -2.9914312815 0 0.7423447229 0.7745650397 -2.7299203777 0 -0.5919815521 0.0529036488 -2.7108518655 0 -1.0479696673 1.4705034383 3.5933084686 0 -1.2866474748 0.707239496 4.1268914837 0 -1.6345875996 1.4148635933 2.8002641593 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.588,-1.486,-.1825;.0909,-2.6545,.2099;-.7835,-1.5538,-1.6234;-1.8777,-1.4283,.4102;.2098,-.3337,.1637;-.2598,.5019,-.0185;1.6995,-2.8755,-1.1447;-.7003,1.9603,-1.5331;2.5375,-.6134,-1.9096;-2.5537,1.2066,1.318;-2.0671,1.7016,.6308;1.8893,2.6628,.1145;1.8464,2.1838,.9722;-2.4761,.2788,1.0407;2.3388,2.0478,-.4844;-.7667,2.2337,-.5953;.1254,2.5742,-.3597;1.8897,-2.619,-2.0586;1.0038,-2.3755,-2.3639;2.2179,.2464,-1.5934;1.5731,-.0184,-.8967;1.4477,1.0038,2.3076;1.0969,.309,1.7204;.6732,1.257,2.8456;-.1915,.891,-2.9914;.7423,.7746,-2.7299;-.592,.0529,-2.7109;-1.048,1.4705,3.5933;-1.2866,.7072,4.1269;-1.6346,1.4149,2.8003; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF14 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1081.1395230649 30 30 30 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) -0.0353533953 0.000000 1.407206 0.000000 1.455697 2.310142 0.000000 1.420558 2.327927 2.312679 0.000000 1.443635 2.324323 2.380959 2.369946 0.000000 2.021431 3.183994 2.660026 2.554813 0.975620 0.000000 2.844213 2.114557 2.853344 4.160417 3.223699 4.063748 0.000000 3.703250 4.996065 3.516328 4.079900 2.994969 2.148281 5.412563 0.000000 3.675972 3.826694 3.463403 5.053637 3.129650 3.555909 2.530671 4.153207 0.000000 3.655863 4.809356 4.405136 2.867698 3.367726 2.746792 6.388936 3.483084 6.296770 0.000000 3.606948 4.879554 4.162573 3.143395 3.089476 2.264386 6.187923 2.572462 5.745864 0.976747 0.000000 4.841258 5.614003 5.286234 5.569136 3.435430 3.050583 5.682822 3.148697 3.905167 4.827975 4.104138 0.000000 4.552646 5.203060 5.255743 5.218425 3.109617 2.871626 5.486269 3.579345 4.075055 4.520511 3.957826 0.983271 0.000000 2.859279 3.985493 3.649725 1.915686 2.891017 2.466457 5.671114 3.550318 5.885172 0.971416 1.536047 5.059407 4.724081 0.000000 4.598376 5.258020 4.900814 5.537390 3.259481 3.059346 5.008392 3.216136 3.025354 5.281328 4.558004 0.968934 1.543499 5.351415 0.000000 3.746761 5.027716 3.924589 3.956684 2.849706 1.894398 5.699832 0.979065 4.555291 2.812269 1.864794 2.782550 3.047552 3.069107 3.113025 0.000000 4.126206 5.259743 4.411782 4.541518 2.955807 2.135264 5.726571 1.560631 4.287295 3.444213 2.559241 1.828682 2.210839 3.741290 2.278496 0.983566 0.000000 3.307939 2.895305 2.910301 4.658981 3.603219 4.303691 0.968115 5.287178 2.112832 6.766083 6.446443 5.711326 5.679234 6.087894 4.945579 5.722381 5.741765 0.000000 2.843249 2.745112 2.101960 4.110538 3.344928 3.921369 1.490158 4.732258 2.379813 6.248543 5.917976 5.684310 5.711971 5.544967 4.988070 5.244770 5.411885 0.968082 0.000000 3.586843 4.023869 3.500078 4.857347 2.730705 2.946997 3.196354 3.384875 0.970224 5.671581 5.042480 2.977223 3.236300 5.382669 2.118883 3.722040 3.364422 2.921394 2.990373 0.000000 2.708171 3.220298 2.904985 3.950175 1.755698 2.097938 2.870637 3.080365 1.519822 4.841054 4.306141 2.882967 2.901232 4.498587 2.241811 3.261484 3.017573 2.865832 2.834189 0.985589 0.000000 4.067395 4.429972 5.193514 4.535861 2.813863 2.928920 5.199111 4.503358 4.646216 4.126970 3.956376 2.785155 1.826158 4.186532 3.111146 3.852711 3.365893 5.690648 5.782745 4.047845 3.365793 0.000000 3.111572 3.475079 4.264631 3.685579 1.903544 2.214006 4.325856 4.067228 4.012803 3.780820 3.624616 2.957569 2.153243 3.637215 3.070314 3.541194 3.225179 4.845857 4.888472 3.498883 2.680192 0.974993 0.000000 4.275950 4.752488 5.476713 4.432761 3.152395 3.105442 5.835527 4.642607 5.439212 3.570552 3.551364 3.303597 2.396846 3.759331 3.806299 3.855737 3.508354 6.368197 6.359527 4.807513 4.054792 0.976424 1.531101 0.000000 3.701056 4.785269 2.863467 4.449019 3.408191 2.999060 4.601470 1.878599 3.298651 4.924514 4.158813 4.137149 4.640498 4.674574 3.745122 2.806256 3.140024 4.185868 3.534546 2.859262 2.885920 5.547970 4.919395 5.912050 0.000000 3.656444 4.563462 2.995698 4.645202 3.144020 2.903517 4.092964 2.218069 2.412854 5.237975 4.477411 3.601634 4.112189 4.982088 3.035171 2.993821 3.039314 3.644581 3.182044 1.935943 2.163198 5.091860 4.488656 5.596753 0.976765 0.000000 2.959907 4.040658 1.949602 3.686214 3.009196 2.749654 4.034806 2.244378 3.298392 4.627219 4.007637 4.577235 4.904151 4.204125 4.186433 3.043335 3.521320 3.704434 2.926475 3.030126 2.825498 5.499979 4.749123 5.824470 0.970328 1.517098 0.000000 4.817555 5.455320 6.035749 4.384493 4.074217 3.821612 6.991805 5.161449 6.890527 2.741119 3.141390 4.706509 3.969433 3.158411 5.332045 4.266819 4.268596 7.569519 7.381770 6.250339 5.408066 2.845942 3.075294 1.888696 6.665439 6.608538 6.477650 0.000000 4.885574 5.342488 6.199279 4.327090 4.362305 4.275623 7.038681 5.826595 7.266805 3.121607 3.717569 5.478148 4.684904 3.335132 6.017016 4.989904 5.060491 7.707985 7.541917 6.724323 5.825921 3.297654 3.410446 2.405225 7.204414 7.151029 6.904017 0.961379 0.000000 4.290330 5.123214 5.394999 3.722248 3.662043 3.266358 6.714645 4.466338 6.610758 1.756458 2.230635 4.603097 4.006277 2.257178 5.193936 3.599069 3.798258 7.231927 6.928003 5.959169 5.100107 3.148403 3.138506 2.313640 5.991708 6.053324 5.771860 0.987996 1.543287 0.000000 BF3H17O9(1-) 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7935,-1.4534,-.0607;-1.3756,-2.0015,-1.2187;-1.8671,-1.1773,.8827;.075,-2.3908,.5599;-.102,-.2345,-.4075;.384,.1368,.3526;-3.0118,-.7499,-1.6958;.2117,1.389,2.0896;-2.5323,1.6406,-1.0178;2.4916,-1.182,1.5205;2.1116,-.311,1.7463;1.094,2.9852,-.4771;1.4799,2.3468,-1.1176;1.7207,-1.7196,1.2748;.1493,3.0028,-.6916;1.1011,1.2557,1.7026;1.2103,1.9796,1.0458;-3.6132,-.1642,-1.2136;-3.439,-.4401,-.3022;-1.699,1.9679,-.6437;-1.1313,1.1628,-.6733;1.9285,.8337,-2.0364;1.1856,.2962,-1.705;2.7147,.3727,-1.6861;-1.6658,1.3804,2.1543;-1.814,1.7913,1.2807;-1.8186,.44,1.9703;3.92,-.766,-.7818;3.954,-1.6307,-1.2006;3.4616,-.9228,.0793; 0.5486942 0.3934904 0.3350748 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= 660 RedAO= T EigKep= 3.04D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 727 727 727 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50609955717 -1012.54891912711 -0.042819569943 -1012.54919327768 -0.000274150566 -1012.54959509757 -0.000401819893 -1012.54962434476 -0.000029247187 -1012.54962537613 -0.000001031375 -1012.54962550710 -0.000000130965 -1012.54962552019 -0.000000013089 -1012.54962552036 -0.000000000178 -1012.54962552054 -0.000000000174 -1012.54962552 10 1.009229856882e+03 -4.579812132793e+03 1.476928480720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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1.37916 1.38399 1.39398 1.40262 1.41212 1.42080 1.43732 1.44117 1.44974 1.45660 1.46664 1.47198 1.47519 1.48631 1.49381 1.49945 1.50434 1.51890 1.52763 1.53522 1.54425 1.55880 1.56353 1.56576 1.57497 1.58490 1.59257 1.59938 1.60780 1.62000 1.62289 1.64395 1.64619 1.65441 1.66906 1.67308 1.67697 1.69424 1.70084 1.71605 1.71781 1.74175 1.75517 1.76438 1.77663 1.79178 1.81220 1.81418 1.82254 1.84547 1.84682 1.87156 1.88950 1.89641 1.93191 1.93457 1.95394 1.97827 1.99931 2.00890 2.02431 2.04873 2.05279 2.06285 2.08613 2.10960 2.12392 2.15099 2.15664 2.18323 2.19898 2.21845 2.23403 2.26105 2.27214 2.27850 2.28615 2.30099 2.32255 2.34095 2.35374 2.36725 2.38354 2.40198 2.41582 2.44636 2.46786 2.52354 2.63985 2.66225 2.71699 2.79299 2.79445 2.81583 2.82308 2.83357 2.85524 2.86804 2.88217 2.89191 2.90157 2.92655 2.94206 2.95965 2.97313 2.99792 3.03042 3.03525 3.04560 3.05610 3.08074 3.20335 3.20661 3.23469 3.27053 3.28431 3.29667 3.30670 3.31389 3.33348 3.33868 3.35555 3.36305 3.38816 3.42081 3.43304 3.44099 3.45293 3.46205 3.46374 3.48636 3.49929 3.52058 3.52720 3.53208 3.54917 3.55322 3.55769 3.56510 3.57073 3.57849 3.59039 3.59802 3.61814 3.62892 3.63772 3.64617 3.66120 3.67040 3.69255 3.70318 3.70831 3.72840 3.73484 3.75298 3.78837 3.80292 3.82431 3.93608 3.95899 3.99256 3.99653 4.03557 4.04551 4.07813 4.09231 4.11592 4.12043 4.14213 4.16458 4.21179 4.22350 4.23214 4.24240 4.25382 4.27542 4.29046 4.30715 4.33482 4.34580 4.36241 4.37212 4.38208 4.40123 4.41646 4.42614 4.44934 4.45534 4.47153 4.49534 4.51181 4.54074 4.56261 4.59399 4.69326 4.74780 4.77130 4.79388 4.82150 4.82410 4.83265 4.84574 4.85396 4.85926 4.86374 4.87158 4.87329 4.89649 4.90321 4.91364 4.93071 4.94616 4.95806 4.96468 4.98665 5.00788 5.01586 5.02930 5.04667 5.04999 5.06437 5.07567 5.10144 5.11042 5.11275 5.12878 5.13457 5.14230 5.15344 5.15869 5.15966 5.16918 5.19258 5.22604 5.23805 5.23960 5.26590 5.28574 5.29566 5.30615 5.32006 5.32744 5.34543 5.34845 5.35509 5.37161 5.38734 5.39166 5.39647 5.40079 5.40930 5.41176 5.41824 5.43166 5.43429 5.44159 5.45516 5.46173 5.47025 5.48079 5.49887 5.50758 5.52086 5.53676 5.54418 5.55108 5.56202 5.56758 5.57767 5.58277 5.59388 5.60966 5.63132 5.66381 5.68718 5.69372 5.70278 5.70911 5.71583 5.71867 5.72321 5.72652 5.73216 5.74550 5.74989 5.77850 5.78773 5.79115 5.79931 5.81307 5.82378 5.85192 5.87833 5.89326 5.91915 5.92904 5.93335 5.96652 5.98005 5.99378 6.01148 6.03679 6.11186 6.23748 6.53932 6.61783 6.64357 6.66911 6.71990 6.72997 6.77362 6.77809 6.78575 6.80960 6.82475 6.84625 6.86102 6.86635 6.90079 6.98395 6.99104 7.02618 7.05740 7.06224 7.08475 7.09663 7.10908 7.11194 7.12081 7.13563 7.14138 7.15623 7.16209 7.16728 7.18547 7.18957 7.21216 7.21907 7.23720 7.26037 7.26408 7.29179 7.36690 7.45444 7.49206 7.52265 7.55234 7.57015 7.79336 8.15025 8.19146 14.46125 14.46952 14.47879 14.48475 14.48690 14.49080 14.49542 14.49695 14.50295 14.50988 14.51770 14.52046 14.52256 14.52877 14.53744 14.54732 14.55133 14.55899 14.57204 14.57278 14.58822 14.59956 14.61439 14.62981 14.64868 14.70586 14.75611 14.77012 14.77089 14.79540 14.80238 14.80320 14.80631 14.82446 14.84906 14.86242 15.12990 15.17662 15.19056 15.19519 15.19931 15.21324 15.21855 15.22411 15.24153 16.15315 19.45999 19.49551 19.49826 19.51655 19.52432 19.52884 19.53787 19.56914 19.58492 19.60248 19.65137 19.66470 19.71242 19.73661 19.75530 50.11932 50.11985 50.15168 50.15898 50.16545 50.16857 50.17601 50.19904 50.31796 67.13707 67.19273 67.19670 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.303424 -0.463003 -0.581455 -0.429190 -1.018041 0.392372 0.291900 0.346411 0.306539 -0.649984 0.340374 -0.668714 0.385566 0.280593 0.274084 -0.788345 0.382382 -0.605748 0.293790 -0.774145 0.427982 -0.772866 0.396510 0.379746 -0.653190 0.350196 0.277649 -0.686321 0.212403 0.449081 -1.00000 -0.5621 -1.1513 -0.4078 1.3445 -116.9182 -106.3500 -101.2292 -6.9537 -2.0326 2.3434 -8.7524 1.8158 6.9366 -6.9537 -2.0326 2.3434 -16.2943 -35.6021 -9.6299 2.1242 -17.7909 4.0108 -6.5846 -19.1616 -5.7718 23.9628 -2745.2806 -1487.5432 -966.3227 -17.4822 -103.3704 -82.5685 23.6236 35.8075 -7.3187 -590.4633 -598.1879 -400.1137 38.5279 -12.0887 8.2710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF14 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5496255 RMSD=3.952e-09 Dipole=-0.0965301,-0.5160686,0.0644687 Quadrupole=2.3498013,-4.7926875,2.4428862,-0.1167073,0.8252395,-7.0359462 PG=C01 [X(B1F3H17O9)] 0 -0.5880062933 -1.4859996759 -0.1824513695 0 0.090899638 -2.6545079308 0.209852872 0 -0.7835185389 -1.5538419402 -1.6233632552 0 -1.8777400463 -1.4283099931 0.4102067343 0 0.2097636194 -0.3336851153 0.1636936532 0 -0.2598073541 0.5018616337 -0.0185123198 0 1.6995435224 -2.8755234436 -1.1446831285 0 -0.7003303177 1.9603424057 -1.5330704728 0 2.5374497708 -0.613403891 -1.9095507779 0 -2.5536880607 1.206579831 1.3180307221 0 -2.0671249238 1.7016084047 0.6308356767 0 1.8893256871 2.6627847874 0.1145178382 0 1.8463635357 2.1837852649 0.9721514699 0 -2.4760736341 0.2788470512 1.040656057 0 2.3387645925 2.0478254411 -0.484366478 0 -0.7667293688 2.2336579174 -0.5952764223 0 0.1254132567 2.5741981306 -0.3596577239 0 1.8896724787 -2.6189519125 -2.0586138057 0 1.0038343606 -2.3755263722 -2.3639297638 0 2.2179275846 0.2464278339 -1.5934336975 0 1.5730504223 -0.018413111 -0.8967432485 0 1.4477412886 1.0037652133 2.3076305643 0 1.0969283219 0.3089803935 1.7204208491 0 0.6732173605 1.257017795 2.8455711231 0 -0.1915284073 0.8910257682 -2.9914312815 0 0.7423447229 0.7745650397 -2.7299203777 0 -0.5919815521 0.0529036488 -2.7108518655 0 -1.0479696673 1.4705034383 3.5933084686 0 -1.2866474748 0.707239496 4.1268914837 0 -1.6345875996 1.4148635933 2.8002641593