Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF101 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2003,-1.1861,.9395;.9149,-2.0082,2.0071;2.1004,-1.8341,.0539;.0135,-.9084,.2175;2.6197,-.0107,1.7633;-2.3702,1.2126,1.3638;-.6338,-2.0909,-2.1179;-1.2662,2.2666,.1387;2.1804,-1.1604,-1.5678;-1.1798,1.8328,2.1498;2.8072,-.8593,-2.956;.3105,-1.1541,-2.8572;1.7387,1.2892,-.0445;1.7687,1.1061,-1.568;-.1944,.5581,3.7723;.7132,.8793,2.5738;-1.6528,-.1724,-2.4236;-2.736,.118,-1.3493;.0924,2.1175,-.8729;-1.4283,1.6228,-1.3949;-1.7504,-.8526,.6405;-3.1488,-1.2839,1.1402;1.7555,.1024,1.3582;-1.8554,2.0299,1.4567;2.0568,-.6583,-2.3934;-.6089,-1.4701,-2.8499;1.5626,1.7599,-.8814;.0522,1.2692,3.1778;-2.2224,.5415,-2.0491;-.9122,2.3266,-.842;-2.6812,-.5851,.6798; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121550/Gau-4069179.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121550/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF10 #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 9-agua-BF3/ CONF101 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 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 9 21 23 24 31 26 24 30 25 24 28 25 25 26 23 27 27 28 23 28 26 29 29 27 30 29 30 31 31 1.3773 1.4193 1.4166 1.4642 1.7579 1.8148 0.9611 0.9703 1.9484 0.9601 1.463 1.0443 0.9741 0.9877 1.7007 0.9592 1.8737 0.9722 1.8374 0.9762 0.9702 0.9591 1.7798 0.9766 1.7191 0.9871 0.9659 1.5131 1.0266 1.4926 1.0331 0.9693 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 24 25 4 1 1 1 5 5 13 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 3 4 6 12 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 21 31 26 31 5 13 16 13 16 16 8 10 10 11 12 12 12 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.0314 109.788 112.4699 107.6214 109.8577 106.9135 115.436 134.5428 153.5633 164.9227 162.0465 110.9696 110.2844 110.9376 113.9577 106.8579 103.54 105.2853 105.1914 112.8881 106.8515 101.0448 121.902 103.9066 106.4546 109.3141 104.088 106.5253 111.6924 115.7322 104.4065 105.1482 105.342 112.5325 106.4372 110.3795 107.1072 109.5122 96.6388 125.5804 106.6565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 3 24 23 23 26 27 29 24 3 24 23 23 26 27 29 8 9 10 13 16 17 19 20 8 9 10 13 16 17 19 20 30 25 28 27 28 29 30 30 30 25 28 27 28 29 30 30 1 6 4 6 8 1 2 1 1 6 4 6 8 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.7134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.8508 170.3335 172.1582 175.2085 172.55 177.6238 176.6372 173.0111 178.9068 180.5263 192.59 175.2255 182.8763 180.0395 185.4392 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 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 1 1 5 5 16 16 1 1 5 5 13 13 6 6 8 8 6 6 10 10 26 26 25 25 7 7 12 12 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 12 26 26 26 26 27 27 27 27 29 29 29 29 21 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 21 24 24 31 31 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 30 30 30 30 25 25 26 26 29 29 29 29 30 30 30 30 30 30 30 30 31 31 9 9 9 21 21 21 5 13 16 5 13 16 5 13 16 11 12 31 8 10 21 22 14 19 14 19 14 19 10 15 10 15 10 15 15 16 15 16 19 20 19 20 9 11 7 17 18 20 18 20 8 20 8 20 8 19 8 19 6 22 161.831 42.2348 -73.8221 26.3123 146.0632 -95.9604 66.2465 -166.5053 -52.3843 -56.6747 70.5734 -175.3055 -173.1772 -45.9291 68.1919 162.4947 -67.198 140.9481 37.9297 -81.5427 31.6191 147.6005 -37.5008 76.956 87.1188 -158.4244 -154.4826 -40.0258 -76.4187 44.1078 162.1765 -77.297 40.7563 161.2828 -27.472 85.4574 -138.5227 -25.5932 -107.0451 10.3918 6.0082 123.4451 20.6531 138.6498 -26.7276 86.6 -18.8183 94.0122 -129.1137 -16.2832 18.4863 -98.3582 131.0127 14.1681 -117.92 0.218 -4.2009 113.937 -59.5977 170.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1107.8310220624 31 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= 394 RedAO= T EigKep= 1.83D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 29 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00175 0.00306 0.00432 0.00555 0.00647 0.00719 0.00880 0.00908 0.01075 0.01158 0.01262 0.01498 0.01612 0.01784 0.02170 0.02479 0.02684 0.02732 0.02999 0.03198 0.03472 0.03591 0.03957 0.04052 0.04265 0.04395 0.04780 0.04879 0.04945 0.05152 0.05275 0.05506 0.05812 0.06149 0.06279 0.06682 0.07035 0.07209 0.07407 0.07701 0.07879 0.08136 0.08478 0.08597 0.08953 0.09699 0.09987 0.10256 0.10844 0.11091 0.11544 0.11685 0.12121 0.12514 0.12885 0.13012 0.13561 0.15175 0.16370 0.17152 0.17565 0.18413 0.29831 0.36131 0.38428 0.40051 0.40701 0.41751 0.44582 0.47185 0.48793 0.50083 0.50250 0.50939 0.51678 0.52275 0.52411 0.52786 0.53734 0.54434 0.55199 0.55401 0.55655 0.55787 0.55912 1.05527 -1.93831936e-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 2.60599 2.70126 2.72938 2.77146 3.34512 3.36054 1.82037 1.84013 3.61610 1.83054 2.85695 1.95436 1.84676 1.86073 3.28943 1.81812 3.73598 1.83446 3.39905 1.85424 1.84113 1.81650 3.36662 1.85353 3.29716 1.86663 1.83726 2.88255 1.94034 2.84719 1.95709 1.84384 1.81878 1.92776 1.92283 1.96861 1.86516 1.91986 1.85553 2.18160 2.52135 2.72808 2.62174 2.80664 1.92200 1.95475 2.03733 1.96722 1.87256 1.70110 1.84500 1.82677 1.96266 1.86968 1.67635 2.21492 1.80371 1.78609 2.05554 1.81911 1.93715 2.04671 2.17417 1.92582 1.86370 1.82232 1.89996 1.84889 1.88550 1.83390 1.88208 1.78411 2.19089 1.86228 3.04714 2.78964 2.91880 3.10826 3.00009 2.87807 3.06791 3.03796 3.00017 3.19364 3.10678 3.29459 3.20810 3.18739 3.12456 3.24002 3.11921 1.02757 -0.97966 0.83176 2.92657 -1.30656 1.06862 -3.01079 -1.07133 -1.09211 1.11166 3.05113 -3.10544 -0.90167 1.03779 2.74788 -1.23125 2.32800 0.60589 -1.46980 0.75791 2.87085 -0.73777 1.42827 1.42376 -2.69338 -2.87326 -0.70722 -1.30195 1.12723 2.77409 -1.07991 0.75315 -3.10085 -0.98411 1.20822 -2.90833 -0.71600 -1.73040 0.23391 0.22206 2.18637 0.61508 2.65249 -0.26588 1.68725 -0.59647 1.30167 -2.50474 -0.60660 0.38675 -1.56523 2.45671 0.50472 -2.08894 -0.11737 -0.16312 1.80845 -1.21836 2.73838 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00017 -0.00018 0.00028 0.00037 -0.00023 -0.00001 0.00003 0.00010 0.00001 0.00026 -0.00007 0.00000 -0.00000 0.00015 0.00001 -0.00029 0.00003 -0.00058 0.00005 0.00000 0.00002 -0.00030 0.00005 -0.00023 0.00003 -0.00002 -0.00011 0.00003 0.00047 -0.00014 0.00000 0.00000 0.00011 0.00013 -0.00010 0.00007 0.00000 -0.00022 -0.00034 0.00013 -0.00022 0.00001 0.00062 0.00026 0.00036 -0.00014 -0.00034 -0.00040 0.00020 0.00028 0.00009 0.00012 -0.00005 0.00006 0.00037 -0.00005 0.00000 0.00024 -0.00010 0.00019 -0.00004 -0.00051 -0.00004 -0.00010 -0.00003 -0.00030 0.00056 0.00001 -0.00022 0.00005 -0.00055 0.00002 -0.00005 -0.00011 0.00022 0.00021 -0.00030 -0.00023 0.00012 0.00005 -0.00018 0.00019 -0.00016 -0.00034 0.00018 -0.00026 0.00020 0.00015 0.00014 0.00015 -0.00012 0.00010 -0.00084 -0.00059 -0.00067 0.00023 0.00026 0.00067 0.00016 0.00018 0.00060 0.00019 0.00022 0.00063 -0.00035 0.00015 0.00099 0.00023 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0.00011 -0.00010 -0.00010 0.00012 -0.00004 0.00007 -0.00004 0.00009 0.00025 -0.00008 0.00032 -0.00028 -0.00006 -0.00013 0.00027 0.00031 0.00023 0.00025 0.00019 0.00028 -0.00003 -0.00008 0.00006 0.00002 -0.00003 0.00010 -0.00007 -0.00012 0.00001 -0.00023 -0.00011 0.00022 0.00002 0.00011 -0.00003 -0.00014 -0.00014 -0.00003 -0.00018 -0.00007 -0.00010 0.00001 -0.00011 -0.00014 -0.00006 -0.00008 -0.00007 -0.00009 -0.00008 -0.00017 -0.00013 -0.00022 -0.00009 -0.00013 0.00000 -0.00004 -0.00016 -0.00010 0.00004 0.00032 -0.00007 -0.00012 -0.00025 -0.00029 0.00010 0.00017 0.00020 0.00027 0.00024 0.00022 0.00019 0.00017 -0.00046 -0.00040 0.00003 -0.00010 -0.00015 0.00020 0.00035 -0.00044 -0.00000 0.00002 0.00011 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00007 0.00000 -0.00013 0.00001 -0.00062 0.00005 0.00001 0.00002 -0.00024 0.00004 -0.00025 0.00002 -0.00001 -0.00032 0.00011 0.00028 -0.00007 0.00001 0.00000 0.00006 0.00009 -0.00012 0.00012 0.00004 -0.00019 -0.00034 0.00022 -0.00026 -0.00023 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1.95437 1.84676 1.86074 3.28950 1.81812 3.73586 1.83447 3.39842 1.85429 1.84114 1.81652 3.36637 1.85357 3.29691 1.86665 1.83725 2.88224 1.94045 2.84747 1.95702 1.84385 1.81878 1.92782 1.92292 1.96849 1.86528 1.91990 1.85534 2.18126 2.52156 2.72782 2.62152 2.80740 1.92222 1.95511 2.03710 1.96687 1.87217 1.70145 1.84529 1.82698 1.96265 1.86964 1.67640 2.21541 1.80367 1.78630 2.05582 1.81902 1.93742 2.04672 2.17360 1.92563 1.86370 1.82224 1.89971 1.84938 1.88549 1.83366 1.88211 1.78340 2.19093 1.86225 3.04707 2.78978 2.91912 3.10787 2.99977 2.87831 3.06792 3.03784 3.00032 3.19357 3.10669 3.29469 3.20816 3.18731 3.12465 3.24003 3.11963 1.02777 -0.97933 0.83116 2.92617 -1.30695 1.06883 -3.01061 -1.07060 -1.09193 1.11182 3.05183 -3.10532 -0.90158 1.03843 2.74731 -1.23121 2.32921 0.60614 -1.46977 0.75755 2.86978 -0.73781 1.42825 1.42409 -2.69304 -2.87330 -0.70724 -1.30205 1.12614 2.77413 -1.08087 0.75355 -3.10145 -0.98338 1.20828 -2.90811 -0.71645 -1.73051 0.23372 0.22235 2.18658 0.61472 2.65236 -0.26574 1.68774 -0.59694 1.30170 -2.50544 -0.60680 0.38626 -1.56544 2.45631 0.50460 -2.08861 -0.11718 -0.16277 1.80866 -1.21944 2.73771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001243 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.688268e-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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 9 21 23 24 31 26 24 30 25 24 28 25 25 26 23 27 27 28 23 28 26 29 29 27 30 29 30 31 31 1.379 1.4294 1.4443 1.4666 1.7702 1.7783 0.9633 0.9738 1.9136 0.9687 1.5118 1.0342 0.9773 0.9847 1.7407 0.9621 1.977 0.9708 1.7987 0.9812 0.9743 0.9613 1.7815 0.9808 1.7448 0.9878 0.9722 1.5254 1.0268 1.5067 1.0356 0.9757 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 24 25 4 1 1 1 5 5 13 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 3 4 6 12 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 21 31 26 31 5 13 16 13 16 16 8 10 10 11 12 12 12 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.4527 110.1699 112.7933 106.8659 109.9999 106.3141 124.9967 144.4626 156.3074 150.2147 160.8084 110.1227 111.9992 116.7302 112.7136 107.2897 97.466 105.7104 104.6663 112.452 107.1249 96.0477 126.9053 103.3451 102.3354 117.7738 104.2274 110.9904 117.268 124.5709 110.3414 106.7823 104.4111 108.8599 105.9336 108.0314 105.0749 107.8353 102.2217 125.5289 106.7009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 3 24 23 23 26 27 29 24 3 24 23 23 26 27 8 9 10 13 16 17 19 20 8 9 10 13 16 17 19 30 25 28 27 28 29 30 30 30 25 28 27 28 29 30 1 6 4 6 8 1 2 1 1 6 4 6 8 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 159.8345 167.2349 178.0902 171.8926 164.901 175.7785 174.062 171.8968 182.9822 178.0053 188.7659 183.8103 182.6242 179.0239 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 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 1 1 5 5 16 16 1 1 5 5 13 13 6 6 8 8 6 6 10 10 26 26 25 25 7 7 12 12 13 13 14 14 17 17 18 18 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 12 26 26 26 26 27 27 27 27 29 29 29 29 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 21 24 24 31 31 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 30 30 30 30 25 25 26 26 29 29 29 29 30 30 30 30 30 30 30 30 31 9 9 9 21 21 21 5 13 16 5 13 16 5 13 16 11 12 31 8 10 21 22 14 19 14 19 14 19 10 15 10 15 10 15 15 16 15 16 19 20 19 20 9 11 7 17 18 20 18 20 8 20 8 20 8 19 8 19 6 178.7176 58.8755 -56.1304 47.6563 167.6802 -74.8605 61.2274 -172.5057 -61.3826 -62.5733 63.6936 174.8167 -177.9289 -51.662 59.4611 157.4421 -70.5453 133.3847 34.7148 -84.2131 43.425 164.4876 -42.2709 81.8338 81.5757 -154.3196 -164.6254 -40.5206 -74.5962 64.5857 158.9439 -61.8742 43.1524 -177.6657 -56.3852 69.226 -166.635 -41.0238 -99.1444 13.4023 12.7231 125.2698 35.2415 151.9764 -15.2337 96.6722 -34.1751 74.58 -143.5109 -34.7558 22.159 -89.6813 140.7589 28.9186 -119.6875 -6.7247 -9.3461 103.6167 -69.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344890266 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2003,-1.1861,.9395;.9149,-2.0082,2.0071;2.1004,-1.8341,.0539;.0135,-.9084,.2175;2.6197,-.0107,1.7633;-2.3702,1.2126,1.3638;-.6338,-2.0909,-2.1179;-1.2662,2.2665,.1387;2.1804,-1.1604,-1.5678;-1.1798,1.8328,2.1498;2.8072,-.8593,-2.956;.3105,-1.1541,-2.8572;1.7387,1.2892,-.0445;1.7687,1.1061,-1.568;-.1944,.5581,3.7723;.7132,.8794,2.5738;-1.6528,-.1724,-2.4236;-2.736,.118,-1.3493;.0924,2.1175,-.8729;-1.4283,1.6228,-1.3949;-1.7504,-.8526,.6405;-3.1488,-1.2839,1.1402;1.7555,.1024,1.3582;-1.8554,2.0299,1.4567;2.0568,-.6583,-2.3934;-.6089,-1.4701,-2.8499;1.5626,1.7599,-.8814;.0522,1.2692,3.1778;-2.2224,.5415,-2.0491;-.9122,2.3266,-.842;-2.6812,-.5851,.6798; 0.000000 1.377317 0.000000 1.419331 2.291446 0.000000 1.416642 2.285820 2.288831 0.000000 2.018624 2.637283 2.552726 3.160339 0.000000 4.322214 4.645333 5.566327 3.390380 5.153114 0.000000 3.678414 4.407023 3.501283 2.696539 5.475101 5.103941 0.000000 4.318011 5.149887 5.306247 3.424067 4.788028 1.957109 4.947684 0.000000 2.692222 3.885914 1.757919 2.818855 3.551233 5.910370 3.014672 5.151184 0.000000 4.030290 4.377378 5.347783 3.559823 4.240784 1.555413 5.822970 2.059118 5.837006 0.000000 4.226621 5.434458 3.241814 4.228239 4.798724 7.053970 3.749622 5.995080 1.552624 7.015225 0.000000 3.899728 4.975590 3.484364 3.098707 5.290475 5.532055 1.521749 4.812715 2.271363 6.017686 2.516004 0.000000 2.717556 3.969906 3.145672 2.806150 2.394578 4.344187 4.620951 3.165171 2.918200 3.691662 3.772919 3.990119 0.000000 3.444516 4.817550 3.374174 3.213521 3.615112 5.073138 4.036739 3.670165 2.303522 4.800404 2.620685 2.982792 1.534760 0.000000 3.607177 3.306381 4.981461 3.851085 3.504028 3.311097 6.473426 4.155746 6.091734 2.286579 7.502577 6.865611 4.340377 5.715964 0.000000 2.678449 2.949494 3.954362 3.039426 2.254725 3.328999 5.713955 3.431011 4.844182 2.161577 6.163356 5.813169 2.841670 4.280175 1.537256 0.000000 4.525253 5.440079 4.794319 3.208319 5.984183 4.095996 2.193645 3.558597 4.049860 5.016030 4.543849 2.237406 4.393054 3.751442 6.407005 5.628332 0.000000 4.736407 5.395895 5.400974 3.326872 6.195833 2.948350 3.144698 2.998460 5.084551 4.195925 5.853515 3.629456 4.805978 4.616982 5.734486 5.278950 1.553010 0.000000 3.927604 5.098279 4.528392 3.217371 4.226862 3.447560 4.448403 1.700380 3.948059 3.291844 4.535565 3.832579 2.020615 2.077558 4.908318 3.714595 3.270210 3.496398 0.000000 4.499878 5.499891 5.147923 3.329534 5.387863 2.943759 3.865969 1.671121 4.560544 3.559588 5.151465 3.587902 3.459049 3.243121 5.418122 4.570490 2.081266 1.994167 1.682162 0.000000 2.984438 3.210433 4.016948 1.814763 4.589875 2.274314 3.223181 3.196172 4.519081 3.132904 5.805719 4.070842 4.150958 4.593247 3.770890 3.578637 3.140199 2.423409 3.808941 3.220965 0.000000 4.354767 4.217803 5.388576 3.315507 5.940062 2.624676 4.194268 4.141625 5.979017 3.822294 7.241074 5.287974 5.649088 6.101500 4.364572 4.652921 4.021737 2.886810 5.111535 4.223315 1.546377 0.000000 1.464170 2.362689 2.360112 2.314639 0.961143 4.272405 4.754239 3.911633 3.215041 3.498144 4.543485 4.629923 1.837389 3.093492 3.136491 1.779832 5.098382 5.244429 3.435705 4.475200 3.703825 5.101112 0.000000 4.466190 4.927814 5.704949 3.696234 4.927925 0.970291 5.590255 1.462997 5.967656 0.987712 7.039867 5.782609 3.964862 4.810047 3.207317 3.028080 4.466326 3.507752 3.037892 2.912027 2.997664 3.571279 4.094303 0.000000 3.481490 4.742454 2.715466 3.324812 4.244368 6.100406 3.060714 5.099884 0.974138 6.109196 0.959154 1.873712 3.067787 1.969093 6.675577 5.370564 3.741423 4.966299 3.725076 4.283305 4.872090 6.322705 3.839756 6.111908 0.000000 4.208798 5.118883 3.988164 3.179904 5.816879 5.296608 0.960117 4.829747 3.085461 6.019325 3.471919 0.972218 4.582118 3.732738 6.938257 6.056808 1.719074 3.049311 4.155908 3.514920 3.723871 4.733594 5.076559 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5.419460 2.860447 0.000000 3.530762 4.847956 3.704436 3.454782 3.292707 4.401596 3.769004 3.003368 3.049473 3.962528 3.544029 3.513503 0.981221 0.974283 4.987473 3.521242 3.896754 4.457453 1.525381 3.024592 4.390486 5.805094 2.772274 4.061586 2.829999 3.921087 0.000000 3.679011 3.967217 4.973928 3.756439 3.199418 3.035898 5.520284 3.482476 5.793046 1.740691 7.011216 6.349209 3.401101 4.887805 0.961252 0.980847 5.864842 5.274097 4.040246 4.779240 3.777838 4.684406 2.754692 2.709388 6.182177 6.203401 4.100839 0.000000 4.992343 5.997592 5.382242 3.689963 6.166459 3.378929 2.986705 2.913766 5.020186 4.439938 5.589321 3.286414 4.392760 4.132118 6.355799 5.410234 0.987778 0.972235 3.006343 1.506670 3.108158 3.617636 5.240668 3.753022 4.745678 2.710188 4.077845 5.644131 0.000000 4.811899 5.955825 5.394359 3.983403 5.120880 2.897645 4.156682 1.034205 4.968923 3.064892 5.483005 4.219779 3.020168 3.125645 5.154657 4.157928 3.005015 2.910343 1.026783 1.035647 3.805404 4.704302 4.312511 2.537192 4.661552 4.133571 2.550430 4.253152 2.536056 0.000000 4.024183 4.438761 5.021469 2.718800 5.380078 1.913560 3.450188 3.271130 5.619836 3.194299 6.797275 4.686957 4.604100 5.210828 4.479368 4.060143 3.180479 1.989947 4.099363 3.272687 0.975716 0.962456 4.449190 2.832399 5.844052 3.955145 4.886435 4.128936 2.880686 3.758679 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5798,-1.1531,-.4787;1.8704,-2.2189,-1.3042;2.7274,-.3154,-.3218;.5425,-.3371,-1.0655;1.7477,-2.0962,1.2913;-2.9161,-.761,-.5101;.9289,1.5752,-1.3657;-2.5526,.3516,1.1211;2.7731,1.176,.6307;-2.5523,-1.6955,.6721;3.2295,2.3957,1.4899;1.3845,2.6741,-.4171;.5063,-.176,1.8138;.9401,1.2923,2.0084;-1.2974,-3.7565,.4985;-.4346,-2.5082,.8559;-.9152,2.6356,-.9418;-2.0794,1.743,-1.4386;-1.1872,1.0459,1.7807;-2.0349,1.8082,.5647;-1.0549,-.3679,-1.8464;-2.1346,-.4428,-2.963;1.0808,-1.5717,.8353;-3.0751,-.8936,.4414;2.4598,1.9799,1.0896;.8089,2.519,-1.1832;.2229,.6691,2.224;-1.3282,-2.9036,.9406;-1.8719,2.44,-.7933;-2.1309,1.2446,1.4283;-1.9801,-.1444,-2.0611; 0.5043871 0.4359435 0.3469724 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= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 5.51317829e-01 -5.82116959e-01 -6.17936844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.002850022 0.001631701 0.001981804 -0.001664553 -0.004350042 0.007139092 0.004714691 -0.002924410 -0.005727916 -0.008796882 0.002528085 -0.004873830 0.001657531 -0.000881181 0.000394626 -0.001447918 -0.002541863 0.000095312 0.000337746 -0.002643988 0.002846202 0.001004423 0.000144869 -0.002045920 0.001262888 -0.002527288 0.003783765 -0.000123033 0.000038916 0.001131338 0.002595103 -0.000633583 -0.002030042 0.003488825 0.000569673 -0.000035529 0.000583435 -0.002708804 0.003257644 0.001258950 -0.002183458 -0.002286345 -0.000400224 -0.002175221 0.002956209 0.003272769 -0.002549515 -0.002577865 -0.000002490 -0.001068004 -0.000740593 -0.001758654 -0.002002389 0.002823787 -0.001381157 0.000398324 -0.000033696 0.001257769 0.001097423 0.000998392 0.005758099 -0.001989575 -0.000068266 -0.002045736 -0.002474299 0.001412555 0.000081478 0.005058585 -0.000216509 -0.001042803 0.002206111 0.000182015 -0.003766648 0.003681611 -0.000520670 -0.002454084 0.001618812 -0.002477265 -0.000072778 0.002337677 -0.000775354 -0.001848414 0.003649205 0.000347535 -0.001062391 0.001349005 -0.001605115 -0.000498731 0.002190942 -0.000634245 -0.001757234 0.005152681 -0.002701116 0.008796882 0.002588569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99453714021 -1012.99453910935 -0.000001969144 -1012.99453910278 0.000000006571 -1012.99453913841 -0.000000035628 -1012.99453913907 -0.000000000655 -1012.99453913906 0.000000000005 -1012.99453913912 -0.000000000054 -1012.99453914 7 1.009876273824e+03 -4.607350364332e+03 1.481619523531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT50642.700S Wed Mar 13 09:48:17 2024 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.879535 -0.348528 -0.381057 -0.406703 0.284056 0.331561 0.245366 0.440953 0.283508 0.437104 0.307000 0.365893 0.342735 0.349181 0.267300 0.376197 0.428093 0.306035 0.503329 0.454339 0.277366 0.303385 -0.808656 -0.683445 -0.665697 -0.589629 -0.655435 -0.654604 -0.675685 -0.670628 -0.642872 -0.00000 -24.66553 -24.65404 -24.63813 -19.18200 -19.16948 -19.16639 -19.14560 -19.14260 -19.14152 -19.14001 -19.13876 -19.13378 -6.86725 -1.20945 -1.16972 -1.15898 -1.08994 -1.05833 -1.05603 -1.04059 -1.03531 -1.03420 -1.02359 -1.01991 -1.01806 -0.60226 -0.59091 -0.58435 -0.58048 -0.57545 -0.56250 -0.55457 -0.55147 -0.54803 -0.54212 -0.53323 -0.51037 -0.50728 -0.46077 -0.45980 -0.44562 -0.43865 -0.43529 -0.43115 -0.42201 -0.41736 -0.41556 -0.40572 -0.40020 -0.39597 -0.39118 -0.37733 -0.37034 -0.36263 -0.35840 -0.34304 -0.34218 -0.34085 -0.33840 -0.33461 -0.32580 -0.02734 -0.00734 0.00058 0.03060 0.03776 0.04755 0.06532 0.06974 0.07256 0.09327 0.09499 0.10275 0.11281 0.11726 0.11859 0.12465 0.13195 0.13804 0.14568 0.14712 0.14804 0.16119 0.16424 0.17224 0.17873 0.18237 0.18927 0.19158 0.19541 0.20025 0.20442 0.20692 0.21462 0.22204 0.22373 0.23149 0.23267 0.23707 0.24116 0.24574 0.24677 0.25389 0.25882 0.26263 0.27325 0.27583 0.27849 0.28727 0.29293 0.29569 0.29902 0.30277 0.31124 0.31595 0.32128 0.32787 0.33620 0.34595 0.35367 0.36658 0.37518 0.38139 0.39361 0.41362 0.41800 0.43645 0.43940 0.44137 0.46407 0.47567 0.48623 0.49287 0.49893 0.50137 0.51085 0.52281 0.52536 0.53613 0.54085 0.55680 0.55999 0.56912 0.57811 0.58340 0.58876 0.59985 0.60683 0.61635 0.62275 0.62949 0.64601 0.65969 0.66352 0.67535 0.70147 0.77855 0.91861 0.92410 0.93634 0.94618 0.95492 0.97186 0.97472 0.98157 0.98739 0.99704 1.00229 1.01352 1.02045 1.02575 1.03064 1.03649 1.04020 1.04394 1.05572 1.06020 1.06770 1.07592 1.09176 1.10555 1.11333 1.12588 1.14302 1.16472 1.18563 1.19338 1.22721 1.23824 1.25555 1.27021 1.27702 1.28727 1.30210 1.30911 1.32140 1.32754 1.33569 1.34532 1.35150 1.36965 1.37251 1.38087 1.38525 1.39248 1.40172 1.40648 1.42369 1.42774 1.42992 1.44454 1.45333 1.47495 1.47736 1.48651 1.48915 1.51498 1.52393 1.53972 1.54479 1.56434 1.57306 1.58178 1.59511 1.60434 1.60629 1.63126 1.64439 1.66694 1.68449 1.68574 1.70883 1.71782 1.72951 1.74355 1.74987 1.75963 1.77134 1.80691 1.82460 1.83044 1.85945 1.96076 1.99294 2.00403 2.01911 2.04069 2.05864 2.10182 2.12285 2.13685 2.16972 2.19480 2.20121 2.21076 2.23859 2.26049 2.27365 2.27799 2.31697 2.32618 2.33613 2.36746 2.39872 2.42536 2.43438 2.45274 2.46741 2.48775 2.49338 2.56791 2.60213 2.62082 2.63968 2.66972 2.69151 2.70556 2.72038 2.74528 2.75763 2.79042 2.80825 2.82594 2.84043 2.91590 3.04862 3.05574 3.05947 3.09316 3.10582 3.10885 3.11805 3.12470 3.12864 3.13967 3.14551 3.15637 3.15909 3.17528 3.18921 3.20456 3.20909 3.27861 3.28592 3.29518 3.29590 3.31084 3.31782 3.33533 3.34182 3.36911 3.49474 3.53386 3.66768 3.67667 3.68420 3.68835 3.70411 3.72206 3.72895 3.78440 3.79854 3.80762 3.81184 3.83563 3.84107 3.85305 3.86787 3.87104 3.87781 3.88675 3.89096 3.89947 3.91098 3.92215 3.93195 3.93917 3.95719 3.97533 4.08168 4.21829 4.24032 4.36026 4.64607 4.67946 4.95599 4.97281 4.97720 4.98136 4.98807 5.00091 5.03311 5.14498 5.18100 5.31621 5.34877 5.36040 5.38418 5.39052 5.40518 5.45709 5.46306 5.54536 5.61014 5.62202 5.63703 5.65210 5.67293 5.68813 5.71567 5.72699 5.75957 6.33946 6.34746 6.36946 6.41314 6.42919 6.48542 6.54466 6.64963 6.69790 14.56254 49.87361 49.87573 49.88377 49.89258 49.89956 49.92145 49.93201 49.94982 49.95958 66.82954 66.84216 66.85218 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.947720 -0.327094 -0.414071 -0.484238 0.290546 0.326086 0.255868 0.435603 0.288747 0.412815 0.315834 0.332768 0.347185 0.359127 0.279088 0.367127 0.384019 0.307533 0.485932 0.431454 0.291838 0.314501 -0.792971 -0.660031 -0.677342 -0.571276 -0.663326 -0.669841 -0.626971 -0.630367 -0.656265 -0.00000 5.00553706e-01 -3.90432317e-01 2.31505492e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2723 -0.9924 0.0588 1.6146 -83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581 -2.0928 1.0876 1.0052 11.4387 19.6022 4.1581 62.9541 -52.1142 -47.3872 20.6192 21.3269 9.1526 -7.2093 -4.8975 27.7351 -8.0366 -1805.3319 -1379.2511 -791.7563 103.5973 155.4313 124.1310 66.2685 100.4491 33.0592 -521.0829 -383.9679 -421.7236 40.0075 81.9773 22.7764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9945391 3.577E-9 1.699E-5 9.8372597,-14.2582561,4.4209964,5.9341857,-10.0214046,0.8019611 C01 [X(B1F3H18O9)] 0.476523 -0.2992632 0.2947791 -0.000025649 0.000012056 -0.000031950 0.000002852 -0.000009372 0.000021164 0.000006749 -0.000022240 -0.000000078 -0.000002201 -0.000006874 0.000008524 0.000004479 0.000014249 -0.000003692 -0.000009608 -0.000005952 0.000004518 0.000013855 -0.000009567 0.000001699 -0.000013263 -0.000006006 0.000041505 0.000001287 0.000005746 0.000001569 0.000013982 0.000005232 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1284;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; Gaussian 16 GINC-CIBELES2-333 LAMSABHI Optimization 9-agua-BF3/ CONF101 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1285;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; Optimization 9-agua-BF3/ CONF101 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 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF101/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 3 4 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 9 21 23 24 31 26 24 30 25 24 28 25 25 26 23 27 27 28 23 28 26 29 29 27 30 29 30 31 31 1.379 1.4294 1.4443 1.4666 1.7702 1.7783 0.9633 0.9738 1.9136 0.9687 1.5118 1.0342 0.9773 0.9847 1.7407 0.9621 1.977 0.9708 1.7987 0.9812 0.9743 0.9613 1.7815 0.9808 1.7448 0.9878 0.9722 1.5254 1.0268 1.5067 1.0356 0.9757 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 24 25 4 1 1 1 5 5 13 6 6 8 9 9 11 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 3 4 6 12 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 9 21 31 26 31 5 13 16 13 16 16 8 10 10 11 12 12 12 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 110.4527 110.1699 112.7933 106.8659 109.9999 106.3141 124.9967 144.4626 156.3074 150.2147 160.8084 110.1227 111.9992 116.7302 112.7136 107.2897 97.466 105.7104 104.6663 112.452 107.1249 96.0477 126.9053 103.3451 102.3354 117.7738 104.2274 110.9904 117.268 124.5709 110.3414 106.7823 104.4111 108.8599 105.9336 108.0314 105.0749 107.8353 102.2217 125.5289 106.7009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 3 24 23 23 26 27 29 24 3 24 23 23 26 27 29 8 9 10 13 16 17 19 20 8 9 10 13 16 17 19 20 30 25 28 27 28 29 30 30 30 25 28 27 28 29 30 30 1 6 4 6 8 1 2 1 1 6 4 6 8 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 159.8345 167.2349 178.0902 171.8926 164.901 175.7785 174.062 171.8968 182.9822 178.0053 188.7659 183.8103 182.6242 179.0239 185.6394 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 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 1 1 5 5 16 16 1 1 5 5 13 13 6 6 8 8 6 6 10 10 26 26 25 25 7 7 12 12 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 12 26 26 26 26 27 27 27 27 29 29 29 29 21 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 21 24 24 31 31 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 30 30 30 30 25 25 26 26 29 29 29 29 30 30 30 30 30 30 30 30 31 31 9 9 9 21 21 21 5 13 16 5 13 16 5 13 16 11 12 31 8 10 21 22 14 19 14 19 14 19 10 15 10 15 10 15 15 16 15 16 19 20 19 20 9 11 7 17 18 20 18 20 8 20 8 20 8 19 8 19 6 22 178.7176 58.8755 -56.1304 47.6563 167.6802 -74.8605 61.2274 -172.5057 -61.3826 -62.5733 63.6936 174.8167 -177.9289 -51.662 59.4611 157.4421 -70.5453 133.3847 34.7148 -84.2131 43.425 164.4876 -42.2709 81.8338 81.5757 -154.3196 -164.6254 -40.5206 -74.5962 64.5857 158.9439 -61.8742 43.1524 -177.6657 -56.3852 69.226 -166.635 -41.0238 -99.1444 13.4023 12.7231 125.2698 35.2415 151.9764 -15.2337 96.6722 -34.1751 74.58 -143.5109 -34.7558 22.159 -89.6813 140.7589 28.9186 -119.6875 -6.7247 -9.3461 103.6167 -69.8068 156.8976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00058 0.00082 0.00103 0.00111 0.00168 0.00227 0.00291 0.00307 0.00382 0.00413 0.00514 0.00568 0.00645 0.00670 0.00705 0.00762 0.00819 0.00895 0.00994 0.01085 0.01101 0.01170 0.01243 0.01281 0.01319 0.01547 0.01640 0.01676 0.01796 0.01862 0.01903 0.01954 0.02053 0.02186 0.02360 0.02396 0.02493 0.02685 0.03067 0.03239 0.03373 0.03536 0.03671 0.03714 0.04456 0.04484 0.04709 0.04984 0.05744 0.06087 0.06281 0.06644 0.06808 0.07262 0.07552 0.08234 0.08493 0.09066 0.09496 0.09732 0.11402 0.13282 0.20348 0.22685 0.25076 0.30478 0.32597 0.33837 0.36796 0.39851 0.42459 0.43622 0.45498 0.46003 0.46101 0.47836 0.48430 0.48718 0.49125 0.49665 0.50960 0.51563 0.53344 0.54006 0.54112 0.54287 Angle between quadratic step and forces= 70.48 degrees. 1 2 3 0.00111764 0.00000803 0.00000000 0.00000818 0.00000180 0.00000180 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 2.60599 2.70126 2.72938 2.77146 3.34512 3.36054 1.82037 1.84013 3.61610 1.83054 2.85695 1.95436 1.84676 1.86073 3.28943 1.81812 3.73598 1.83446 3.39905 1.85424 1.84113 1.81650 3.36662 1.85353 3.29716 1.86663 1.83726 2.88255 1.94034 2.84719 1.95709 1.84384 1.81878 1.92776 1.92283 1.96861 1.86516 1.91986 1.85553 2.18160 2.52135 2.72808 2.62174 2.80664 1.92200 1.95475 2.03733 1.96722 1.87256 1.70110 1.84500 1.82677 1.96266 1.86968 1.67635 2.21492 1.80371 1.78609 2.05554 1.81911 1.93715 2.04671 2.17417 1.92582 1.86370 1.82232 1.89996 1.84889 1.88550 1.83390 1.88208 1.78411 2.19089 1.86228 3.04714 2.78964 2.91880 3.10826 3.00009 2.87807 3.06791 3.03796 3.00017 3.19364 3.10678 3.29459 3.20810 3.18739 3.12456 3.24002 3.11921 1.02757 -0.97966 0.83176 2.92657 -1.30656 1.06862 -3.01079 -1.07133 -1.09211 1.11166 3.05113 -3.10544 -0.90167 1.03779 2.74788 -1.23125 2.32800 0.60589 -1.46980 0.75791 2.87085 -0.73777 1.42827 1.42376 -2.69338 -2.87326 -0.70722 -1.30195 1.12723 2.77409 -1.07991 0.75315 -3.10085 -0.98411 1.20822 -2.90833 -0.71600 -1.73040 0.23391 0.22206 2.18637 0.61508 2.65249 -0.26588 1.68725 -0.59647 1.30167 -2.50474 -0.60660 0.38675 -1.56523 2.45671 0.50472 -2.08894 -0.11737 -0.16312 1.80845 -1.21836 2.73838 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00009 0.00010 0.00065 -0.00155 0.00001 -0.00002 0.00095 0.00000 -0.00007 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00065 -0.00001 -0.00173 0.00010 -0.00001 0.00001 0.00006 0.00000 -0.00026 0.00002 0.00003 -0.00083 0.00023 -0.00031 0.00013 0.00006 -0.00001 0.00007 0.00002 -0.00017 0.00007 0.00010 -0.00008 -0.00110 -0.00005 -0.00173 -0.00082 0.00264 0.00013 0.00100 -0.00125 -0.00091 -0.00049 0.00151 0.00055 0.00024 0.00022 -0.00006 0.00055 -0.00002 0.00007 0.00093 -0.00019 -0.00016 0.00019 0.00032 -0.00037 -0.00057 0.00011 -0.00018 -0.00004 0.00022 -0.00003 -0.00012 -0.00005 -0.00256 0.00086 -0.00005 0.00019 0.00055 0.00055 -0.00046 -0.00068 -0.00005 -0.00007 -0.00004 0.00005 0.00006 0.00027 -0.00021 0.00027 -0.00016 0.00004 -0.00020 0.00120 0.00110 0.00110 0.00255 0.00269 0.00280 0.00066 0.00032 0.00217 0.00062 0.00028 0.00212 0.00053 0.00019 0.00203 -0.00006 0.00019 0.00775 0.00126 0.00065 -0.00106 -0.00301 -0.00025 0.00016 0.00018 0.00059 0.00008 0.00049 -0.00236 -0.00329 -0.00131 -0.00225 -0.00075 -0.00169 0.00232 0.00157 0.00137 0.00062 -0.00099 -0.00106 -0.00029 -0.00036 -0.00236 -0.00196 0.00145 0.00254 -0.00031 -0.00014 -0.00090 -0.00073 -0.00036 -0.00018 -0.00023 -0.00004 0.00060 0.00051 0.00048 0.00039 -0.01159 -0.01101 0.00008 -0.00008 -0.00009 0.00010 0.00065 -0.00154 0.00001 -0.00002 0.00095 0.00000 -0.00007 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00065 -0.00001 -0.00173 0.00010 -0.00001 0.00001 0.00006 0.00000 -0.00026 0.00002 0.00003 -0.00083 0.00023 -0.00031 0.00013 0.00006 -0.00001 0.00007 0.00002 -0.00017 0.00007 0.00010 -0.00008 -0.00110 -0.00004 -0.00173 -0.00083 0.00264 0.00013 0.00100 -0.00126 -0.00091 -0.00049 0.00151 0.00055 0.00024 0.00022 -0.00006 0.00055 -0.00002 0.00007 0.00093 -0.00019 -0.00016 0.00019 0.00032 -0.00037 -0.00057 0.00011 -0.00018 -0.00004 0.00022 -0.00003 -0.00012 -0.00005 -0.00255 0.00086 -0.00005 0.00019 0.00055 0.00056 -0.00046 -0.00068 -0.00005 -0.00007 -0.00004 0.00005 0.00006 0.00028 -0.00021 0.00027 -0.00016 0.00004 -0.00020 0.00120 0.00110 0.00110 0.00255 0.00268 0.00280 0.00066 0.00032 0.00217 0.00062 0.00028 0.00212 0.00053 0.00019 0.00203 -0.00006 0.00019 0.00775 0.00126 0.00065 -0.00107 -0.00301 -0.00025 0.00016 0.00018 0.00059 0.00008 0.00049 -0.00236 -0.00329 -0.00131 -0.00225 -0.00075 -0.00169 0.00232 0.00157 0.00137 0.00062 -0.00099 -0.00106 -0.00029 -0.00036 -0.00236 -0.00196 0.00145 0.00254 -0.00031 -0.00014 -0.00090 -0.00073 -0.00037 -0.00018 -0.00023 -0.00004 0.00060 0.00051 0.00048 0.00039 -0.01159 -0.01102 2.60608 2.70118 2.72929 2.77155 3.34577 3.35900 1.82038 1.84011 3.61705 1.83054 2.85688 1.95443 1.84675 1.86075 3.28943 1.81812 3.73663 1.83445 3.39732 1.85434 1.84112 1.81651 3.36667 1.85353 3.29689 1.86665 1.83729 2.88173 1.94057 2.84688 1.95722 1.84390 1.81877 1.92783 1.92284 1.96844 1.86523 1.91996 1.85545 2.18050 2.52131 2.72635 2.62092 2.80928 1.92213 1.95576 2.03607 1.96632 1.87207 1.70261 1.84554 1.82701 1.96288 1.86962 1.67690 2.21490 1.80378 1.78702 2.05535 1.81895 1.93734 2.04704 2.17380 1.92525 1.86381 1.82213 1.89992 1.84911 1.88547 1.83378 1.88204 1.78156 2.19175 1.86223 3.04733 2.79018 2.91936 3.10780 2.99941 2.87801 3.06784 3.03792 3.00021 3.19370 3.10706 3.29437 3.20836 3.18723 3.12459 3.23982 3.12041 1.02867 -0.97856 0.83431 2.92926 -1.30376 1.06928 -3.01047 -1.06916 -1.09149 1.11194 3.05325 -3.10492 -0.90148 1.03983 2.74783 -1.23105 2.33575 0.60714 -1.46915 0.75684 2.86784 -0.73802 1.42843 1.42394 -2.69279 -2.87318 -0.70673 -1.30430 1.12394 2.77278 -1.08216 0.75240 -3.10254 -0.98179 1.20979 -2.90696 -0.71538 -1.73139 0.23285 0.22177 2.18601 0.61272 2.65053 -0.26443 1.68979 -0.59678 1.30153 -2.50564 -0.60733 0.38638 -1.56541 2.45648 0.50468 -2.08834 -0.11686 -0.16264 1.80884 -1.22995 2.72736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.004777 0.001124 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.589331e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.8944540133 31 31 31 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) -0.0344261760 0.000000 1.379032 0.000000 1.429448 2.307097 0.000000 1.444326 2.315461 2.308118 0.000000 2.012686 2.601306 2.594810 3.178344 0.000000 4.513047 5.066190 5.664192 3.528458 5.174895 0.000000 2.941749 3.909654 2.810449 1.973957 4.605386 4.579811 0.000000 4.679708 5.661420 5.514043 3.851616 4.951077 2.007755 4.449998 0.000000 2.842403 4.010419 1.770161 3.184675 3.492107 6.117245 2.746956 5.411374 0.000000 4.323526 4.872356 5.546875 3.800319 4.362871 1.550248 5.193237 2.095764 6.050408 0.000000 4.380776 5.563148 3.299183 4.606387 4.734167 7.192660 3.757692 6.143883 1.560258 7.130014 0.000000 3.832657 4.996434 3.278690 3.193238 5.080013 5.504884 1.521446 4.822903 2.295794 5.981494 2.668059 0.000000 2.713398 3.969324 3.084336 2.883989 2.345490 4.177988 3.654321 3.180352 2.892371 3.601051 3.759591 3.724348 0.000000 3.546134 4.916010 3.348005 3.501725 3.556480 5.042752 3.385937 3.724332 2.296035 4.786405 2.593856 2.826637 1.543350 0.000000 4.001360 3.955822 5.358427 4.186127 3.557820 3.551156 6.071198 4.340487 6.396545 2.419275 7.702341 7.027354 4.219428 5.725114 0.000000 2.770410 3.172127 4.024073 3.059421 2.263163 3.328147 4.844475 3.568532 4.890085 2.275755 6.154349 5.637870 2.691086 4.202591 1.559015 0.000000 4.559930 5.608584 4.728739 3.313125 5.870928 3.965732 2.169040 3.486187 4.266936 4.903406 4.811409 2.359053 4.185519 3.734987 6.563508 5.470009 0.000000 4.764292 5.596044 5.346961 3.367571 6.069568 2.798647 3.013948 2.951674 5.305740 4.062312 6.098175 3.729481 4.576738 4.604627 5.882959 5.103249 1.548859 0.000000 4.194790 5.433548 4.647284 3.606256 4.327329 3.391431 3.828543 1.667712 4.125943 3.256948 4.627550 3.754289 2.088512 2.153552 4.971843 3.748718 3.164360 3.412631 0.000000 4.787813 5.912744 5.289080 3.728590 5.484532 2.921061 3.544679 1.642947 4.849812 3.543314 5.377293 3.661351 3.457515 3.346722 5.613749 4.612649 2.051325 2.004884 1.666805 0.000000 3.070610 3.503945 4.078366 1.778324 4.548358 2.324702 2.818258 3.401002 4.813861 3.216792 6.093040 4.152973 3.983838 4.647129 4.127996 3.502599 3.139816 2.381546 3.895103 3.392463 0.000000 4.524645 4.684630 5.534536 3.283040 5.992120 2.593940 4.001195 4.181613 6.294500 3.867496 7.527282 5.346112 5.464685 6.097476 4.864483 4.662563 3.879283 2.665481 5.061246 4.185883 1.555018 0.000000 1.466592 2.370584 2.372390 2.329594 0.963298 4.294479 3.843213 4.120894 3.233448 3.638894 4.559127 4.437029 1.798698 3.098118 3.246968 1.781536 4.984257 5.113208 3.590105 4.604745 3.633449 5.102936 0.000000 4.752004 5.409324 5.880931 3.958178 5.042651 0.973755 5.039148 1.511831 6.206485 0.984656 7.188018 5.775222 3.901891 4.832737 3.370437 3.122644 4.362760 3.387864 3.019850 2.897743 3.096996 3.560527 4.229212 0.000000 3.612414 4.868992 2.707759 3.699880 4.142710 6.242787 2.921585 5.270326 0.977264 6.229323 0.962105 1.976997 2.998050 1.904366 6.882754 5.345545 3.993405 5.201247 3.827614 4.528488 5.146410 6.588014 3.818341 6.269960 0.000000 3.817668 4.856821 3.529390 2.870898 5.320244 5.008716 0.968680 4.615974 2.992040 5.701067 3.608416 0.970753 4.041831 3.421792 6.829843 5.565680 1.744780 3.001623 3.865136 3.412845 3.499643 4.539175 4.569667 5.419460 2.860447 0.000000 3.530762 4.847956 3.704436 3.454782 3.292707 4.401596 3.769004 3.003368 3.049473 3.962528 3.544029 3.513503 0.981221 0.974283 4.987473 3.521242 3.896754 4.457453 1.525381 3.024592 4.390486 5.805094 2.772274 4.061586 2.829999 3.921087 0.000000 3.679011 3.967217 4.973928 3.756439 3.199418 3.035898 5.520284 3.482476 5.793046 1.740691 7.011216 6.349209 3.401101 4.887805 0.961252 0.980847 5.864842 5.274097 4.040246 4.779240 3.777838 4.684406 2.754692 2.709388 6.182177 6.203401 4.100839 0.000000 4.992343 5.997592 5.382242 3.689963 6.166459 3.378929 2.986705 2.913766 5.020186 4.439938 5.589321 3.286414 4.392760 4.132118 6.355799 5.410234 0.987778 0.972235 3.006343 1.506670 3.108158 3.617636 5.240668 3.753022 4.745678 2.710188 4.077845 5.644131 0.000000 4.811899 5.955825 5.394359 3.983403 5.120880 2.897645 4.156682 1.034205 4.968923 3.064892 5.483005 4.219779 3.020168 3.125645 5.154657 4.157928 3.005015 2.910343 1.026783 1.035647 3.805404 4.704302 4.312511 2.537192 4.661552 4.133571 2.550430 4.253152 2.536056 0.000000 4.024183 4.438761 5.021469 2.718800 5.380078 1.913560 3.450188 3.271130 5.619836 3.194299 6.797275 4.686957 4.604100 5.210828 4.479368 4.060143 3.180479 1.989947 4.099363 3.272687 0.975716 0.962456 4.449190 2.832399 5.844052 3.955145 4.886435 4.128936 2.880686 3.758679 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5798,-1.1531,-.4787;1.8704,-2.2189,-1.3042;2.7274,-.3154,-.3218;.5425,-.3371,-1.0655;1.7477,-2.0962,1.2913;-2.9161,-.761,-.5101;.9289,1.5752,-1.3657;-2.5526,.3516,1.1211;2.7731,1.176,.6307;-2.5523,-1.6955,.6721;3.2295,2.3957,1.4899;1.3845,2.6741,-.4171;.5063,-.176,1.8138;.9401,1.2923,2.0084;-1.2974,-3.7565,.4985;-.4346,-2.5082,.8559;-.9152,2.6356,-.9418;-2.0794,1.743,-1.4386;-1.1872,1.0459,1.7807;-2.0349,1.8082,.5647;-1.0549,-.3679,-1.8464;-2.1346,-.4428,-2.963;1.0808,-1.5717,.8353;-3.0751,-.8936,.4414;2.4598,1.9799,1.0896;.8089,2.519,-1.1832;.2229,.6691,2.224;-1.3282,-2.9036,.9406;-1.8719,2.44,-.7933;-2.1309,1.2446,1.4283;-1.9801,-.1444,-2.0611; 0.5043871 0.4359435 0.3469724 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99453913910 -1012.99453914 1 1.009876267188e+03 -4.607350359733e+03 1.481619525569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.75% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 9.06D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.57D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.90D-02 1.78D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-04 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.83D-07 4.32D-05. 70 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.61D-10 1.15D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.24D-13 2.47D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.265 2.407 95.519 3.271 0.301 87.567 111.967 1.599 112.200 4.078 2.476 106.871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19907.800S Wed Mar 13 10:30:28 2024 -24.66553 -24.65404 -24.63813 -19.18200 -19.16948 -19.16639 -19.14560 -19.14260 -19.14152 -19.14001 -19.13876 -19.13378 -6.86725 -1.20945 -1.16972 -1.15898 -1.08994 -1.05833 -1.05603 -1.04058 -1.03531 -1.03420 -1.02359 -1.01991 -1.01806 -0.60226 -0.59091 -0.58435 -0.58048 -0.57545 -0.56250 -0.55457 -0.55147 -0.54803 -0.54212 -0.53323 -0.51037 -0.50728 -0.46077 -0.45980 -0.44562 -0.43865 -0.43529 -0.43115 -0.42201 -0.41736 -0.41556 -0.40572 -0.40020 -0.39597 -0.39118 -0.37733 -0.37034 -0.36263 -0.35840 -0.34304 -0.34218 -0.34085 -0.33840 -0.33461 -0.32580 -0.02734 -0.00734 0.00058 0.03060 0.03776 0.04755 0.06532 0.06974 0.07256 0.09327 0.09499 0.10275 0.11281 0.11726 0.11859 0.12465 0.13195 0.13804 0.14568 0.14712 0.14804 0.16119 0.16424 0.17224 0.17873 0.18237 0.18927 0.19158 0.19541 0.20025 0.20442 0.20692 0.21462 0.22204 0.22373 0.23149 0.23267 0.23707 0.24116 0.24574 0.24677 0.25389 0.25882 0.26263 0.27325 0.27583 0.27849 0.28727 0.29293 0.29569 0.29902 0.30277 0.31124 0.31595 0.32128 0.32787 0.33620 0.34595 0.35367 0.36658 0.37518 0.38139 0.39361 0.41362 0.41800 0.43645 0.43940 0.44137 0.46407 0.47567 0.48623 0.49287 0.49893 0.50137 0.51085 0.52281 0.52536 0.53613 0.54085 0.55680 0.55999 0.56912 0.57811 0.58340 0.58876 0.59985 0.60683 0.61635 0.62275 0.62949 0.64601 0.65969 0.66352 0.67535 0.70147 0.77855 0.91861 0.92410 0.93634 0.94618 0.95492 0.97186 0.97472 0.98157 0.98739 0.99704 1.00229 1.01352 1.02045 1.02575 1.03064 1.03649 1.04020 1.04394 1.05572 1.06020 1.06770 1.07592 1.09176 1.10555 1.11333 1.12588 1.14302 1.16472 1.18563 1.19338 1.22721 1.23824 1.25555 1.27021 1.27702 1.28727 1.30210 1.30911 1.32140 1.32754 1.33569 1.34532 1.35150 1.36965 1.37251 1.38087 1.38525 1.39248 1.40172 1.40648 1.42369 1.42774 1.42992 1.44454 1.45333 1.47495 1.47736 1.48651 1.48915 1.51498 1.52393 1.53972 1.54479 1.56434 1.57306 1.58178 1.59511 1.60434 1.60629 1.63126 1.64439 1.66694 1.68449 1.68574 1.70883 1.71782 1.72951 1.74355 1.74987 1.75963 1.77134 1.80691 1.82460 1.83044 1.85945 1.96076 1.99294 2.00403 2.01911 2.04069 2.05864 2.10182 2.12285 2.13685 2.16972 2.19480 2.20121 2.21076 2.23859 2.26049 2.27365 2.27799 2.31697 2.32618 2.33613 2.36746 2.39872 2.42536 2.43438 2.45274 2.46741 2.48775 2.49338 2.56791 2.60213 2.62082 2.63968 2.66972 2.69151 2.70556 2.72038 2.74528 2.75763 2.79042 2.80825 2.82594 2.84043 2.91590 3.04862 3.05574 3.05947 3.09316 3.10582 3.10885 3.11805 3.12470 3.12864 3.13967 3.14551 3.15637 3.15909 3.17528 3.18921 3.20456 3.20909 3.27861 3.28592 3.29518 3.29590 3.31084 3.31782 3.33533 3.34182 3.36911 3.49474 3.53386 3.66768 3.67667 3.68420 3.68835 3.70411 3.72206 3.72895 3.78440 3.79854 3.80762 3.81184 3.83563 3.84107 3.85305 3.86787 3.87104 3.87781 3.88675 3.89096 3.89947 3.91098 3.92215 3.93195 3.93917 3.95719 3.97533 4.08168 4.21829 4.24032 4.36026 4.64607 4.67946 4.95599 4.97281 4.97720 4.98136 4.98807 5.00091 5.03311 5.14498 5.18100 5.31621 5.34877 5.36040 5.38418 5.39052 5.40518 5.45709 5.46306 5.54536 5.61014 5.62202 5.63703 5.65210 5.67293 5.68813 5.71567 5.72699 5.75957 6.33946 6.34746 6.36946 6.41314 6.42919 6.48542 6.54466 6.64963 6.69790 14.56254 49.87361 49.87573 49.88377 49.89258 49.89956 49.92145 49.93201 49.94982 49.95958 66.82954 66.84216 66.85218 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.947720 -0.327094 -0.414071 -0.484238 0.290546 0.326086 0.255868 0.435603 0.288747 0.412814 0.315834 0.332768 0.347185 0.359127 0.279088 0.367127 0.384019 0.307533 0.485932 0.431454 0.291838 0.314501 -0.792970 -0.660030 -0.677342 -0.571276 -0.663326 -0.669841 -0.626971 -0.630367 -0.656265 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.947720 -0.327094 -0.414071 -0.484238 -0.502425 0.078870 -0.072761 0.017361 0.042986 -0.023625 0.064581 0.722622 -0.049926 0.00000 5.00552979e-01 -3.90432012e-01 2.31510885e-02 9.62645074e+01 2.40711119e+00 9.55185022e+01 3.27144371e+00 3.01204473e-01 8.75670724e+01 -6.8181 -3.2941 -0.0003 -0.0002 0.0004 3.3798 39.2768 45.2630 51.7315 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2694 45.2614 51.7208 56.4998 63.3914 73.5333 77.5053 91.9112 97.4241 113.9295 133.2490 155.2726 167.1616 169.2598 177.8971 182.9899 198.8937 211.6836 213.4356 234.5227 248.3602 265.1482 281.9349 320.5467 328.1620 348.6343 354.5000 368.0922 371.4381 383.3759 386.5032 429.5274 444.1183 464.5337 477.4892 489.6338 509.1643 534.8888 563.9375 595.0702 610.5243 637.3791 670.6601 712.9456 718.7920 735.6629 743.7241 753.5565 798.0743 801.4784 842.3301 892.4250 954.1710 959.8293 992.6326 1010.8608 1069.0451 1101.3367 1173.9466 1385.3866 1625.7670 1633.5487 1646.7464 1697.7346 1708.3901 1724.4209 1739.4534 1805.2330 1850.3477 2464.6826 2557.8907 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1284;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1285;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF101 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 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.8944540133 31 31 31 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) -0.0344261760 0.000000 1.379032 0.000000 1.429448 2.307097 0.000000 1.444326 2.315461 2.308118 0.000000 2.012686 2.601306 2.594810 3.178344 0.000000 4.513047 5.066190 5.664192 3.528458 5.174895 0.000000 2.941749 3.909654 2.810449 1.973957 4.605386 4.579811 0.000000 4.679708 5.661420 5.514043 3.851616 4.951077 2.007755 4.449998 0.000000 2.842403 4.010419 1.770161 3.184675 3.492107 6.117245 2.746956 5.411374 0.000000 4.323526 4.872356 5.546875 3.800319 4.362871 1.550248 5.193237 2.095764 6.050408 0.000000 4.380776 5.563148 3.299183 4.606387 4.734167 7.192660 3.757692 6.143883 1.560258 7.130014 0.000000 3.832657 4.996434 3.278690 3.193238 5.080013 5.504884 1.521446 4.822903 2.295794 5.981494 2.668059 0.000000 2.713398 3.969324 3.084336 2.883989 2.345490 4.177988 3.654321 3.180352 2.892371 3.601051 3.759591 3.724348 0.000000 3.546134 4.916010 3.348005 3.501725 3.556480 5.042752 3.385937 3.724332 2.296035 4.786405 2.593856 2.826637 1.543350 0.000000 4.001360 3.955822 5.358427 4.186127 3.557820 3.551156 6.071198 4.340487 6.396545 2.419275 7.702341 7.027354 4.219428 5.725114 0.000000 2.770410 3.172127 4.024073 3.059421 2.263163 3.328147 4.844475 3.568532 4.890085 2.275755 6.154349 5.637870 2.691086 4.202591 1.559015 0.000000 4.559930 5.608584 4.728739 3.313125 5.870928 3.965732 2.169040 3.486187 4.266936 4.903406 4.811409 2.359053 4.185519 3.734987 6.563508 5.470009 0.000000 4.764292 5.596044 5.346961 3.367571 6.069568 2.798647 3.013948 2.951674 5.305740 4.062312 6.098175 3.729481 4.576738 4.604627 5.882959 5.103249 1.548859 0.000000 4.194790 5.433548 4.647284 3.606256 4.327329 3.391431 3.828543 1.667712 4.125943 3.256948 4.627550 3.754289 2.088512 2.153552 4.971843 3.748718 3.164360 3.412631 0.000000 4.787813 5.912744 5.289080 3.728590 5.484532 2.921061 3.544679 1.642947 4.849812 3.543314 5.377293 3.661351 3.457515 3.346722 5.613749 4.612649 2.051325 2.004884 1.666805 0.000000 3.070610 3.503945 4.078366 1.778324 4.548358 2.324702 2.818258 3.401002 4.813861 3.216792 6.093040 4.152973 3.983838 4.647129 4.127996 3.502599 3.139816 2.381546 3.895103 3.392463 0.000000 4.524645 4.684630 5.534536 3.283040 5.992120 2.593940 4.001195 4.181613 6.294500 3.867496 7.527282 5.346112 5.464685 6.097476 4.864483 4.662563 3.879283 2.665481 5.061246 4.185883 1.555018 0.000000 1.466592 2.370584 2.372390 2.329594 0.963298 4.294479 3.843213 4.120894 3.233448 3.638894 4.559127 4.437029 1.798698 3.098118 3.246968 1.781536 4.984257 5.113208 3.590105 4.604745 3.633449 5.102936 0.000000 4.752004 5.409324 5.880931 3.958178 5.042651 0.973755 5.039148 1.511831 6.206485 0.984656 7.188018 5.775222 3.901891 4.832737 3.370437 3.122644 4.362760 3.387864 3.019850 2.897743 3.096996 3.560527 4.229212 0.000000 3.612414 4.868992 2.707759 3.699880 4.142710 6.242787 2.921585 5.270326 0.977264 6.229323 0.962105 1.976997 2.998050 1.904366 6.882754 5.345545 3.993405 5.201247 3.827614 4.528488 5.146410 6.588014 3.818341 6.269960 0.000000 3.817668 4.856821 3.529390 2.870898 5.320244 5.008716 0.968680 4.615974 2.992040 5.701067 3.608416 0.970753 4.041831 3.421792 6.829843 5.565680 1.744780 3.001623 3.865136 3.412845 3.499643 4.539175 4.569667 5.419460 2.860447 0.000000 3.530762 4.847956 3.704436 3.454782 3.292707 4.401596 3.769004 3.003368 3.049473 3.962528 3.544029 3.513503 0.981221 0.974283 4.987473 3.521242 3.896754 4.457453 1.525381 3.024592 4.390486 5.805094 2.772274 4.061586 2.829999 3.921087 0.000000 3.679011 3.967217 4.973928 3.756439 3.199418 3.035898 5.520284 3.482476 5.793046 1.740691 7.011216 6.349209 3.401101 4.887805 0.961252 0.980847 5.864842 5.274097 4.040246 4.779240 3.777838 4.684406 2.754692 2.709388 6.182177 6.203401 4.100839 0.000000 4.992343 5.997592 5.382242 3.689963 6.166459 3.378929 2.986705 2.913766 5.020186 4.439938 5.589321 3.286414 4.392760 4.132118 6.355799 5.410234 0.987778 0.972235 3.006343 1.506670 3.108158 3.617636 5.240668 3.753022 4.745678 2.710188 4.077845 5.644131 0.000000 4.811899 5.955825 5.394359 3.983403 5.120880 2.897645 4.156682 1.034205 4.968923 3.064892 5.483005 4.219779 3.020168 3.125645 5.154657 4.157928 3.005015 2.910343 1.026783 1.035647 3.805404 4.704302 4.312511 2.537192 4.661552 4.133571 2.550430 4.253152 2.536056 0.000000 4.024183 4.438761 5.021469 2.718800 5.380078 1.913560 3.450188 3.271130 5.619836 3.194299 6.797275 4.686957 4.604100 5.210828 4.479368 4.060143 3.180479 1.989947 4.099363 3.272687 0.975716 0.962456 4.449190 2.832399 5.844052 3.955145 4.886435 4.128936 2.880686 3.758679 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5798,-1.1531,-.4787;1.8704,-2.2189,-1.3042;2.7274,-.3154,-.3218;.5425,-.3371,-1.0655;1.7477,-2.0962,1.2913;-2.9161,-.761,-.5101;.9289,1.5752,-1.3657;-2.5526,.3516,1.1211;2.7731,1.176,.6307;-2.5523,-1.6955,.6721;3.2295,2.3957,1.4899;1.3845,2.6741,-.4171;.5063,-.176,1.8138;.9401,1.2923,2.0084;-1.2974,-3.7565,.4985;-.4346,-2.5082,.8559;-.9152,2.6356,-.9418;-2.0794,1.743,-1.4386;-1.1872,1.0459,1.7807;-2.0349,1.8082,.5647;-1.0549,-.3679,-1.8464;-2.1346,-.4428,-2.963;1.0808,-1.5717,.8353;-3.0751,-.8936,.4414;2.4598,1.9799,1.0896;.8089,2.519,-1.1832;.2229,.6691,2.224;-1.3282,-2.9036,.9406;-1.8719,2.44,-.7933;-2.1309,1.2446,1.4283;-1.9801,-.1444,-2.0611; 0.5043871 0.4359435 0.3469724 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99453913910 -1012.99453914 1 1.009876276731e+03 -4.607350361654e+03 1.481619517946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT165.600S Wed Mar 13 10:30:50 2024 -24.66553 -24.65404 -24.63813 -19.18200 -19.16948 -19.16639 -19.14560 -19.14260 -19.14152 -19.14001 -19.13876 -19.13378 -6.86725 -1.20945 -1.16972 -1.15898 -1.08994 -1.05833 -1.05603 -1.04059 -1.03531 -1.03420 -1.02359 -1.01991 -1.01806 -0.60226 -0.59091 -0.58435 -0.58048 -0.57545 -0.56250 -0.55457 -0.55147 -0.54803 -0.54212 -0.53323 -0.51037 -0.50728 -0.46077 -0.45980 -0.44562 -0.43865 -0.43529 -0.43115 -0.42201 -0.41736 -0.41556 -0.40572 -0.40020 -0.39597 -0.39118 -0.37733 -0.37034 -0.36263 -0.35840 -0.34304 -0.34218 -0.34085 -0.33840 -0.33461 -0.32580 -0.02734 -0.00734 0.00058 0.03060 0.03776 0.04755 0.06532 0.06974 0.07256 0.09327 0.09499 0.10275 0.11281 0.11726 0.11859 0.12465 0.13195 0.13804 0.14568 0.14712 0.14804 0.16119 0.16424 0.17224 0.17873 0.18237 0.18927 0.19158 0.19541 0.20025 0.20442 0.20692 0.21462 0.22204 0.22373 0.23149 0.23267 0.23707 0.24116 0.24574 0.24677 0.25389 0.25882 0.26263 0.27325 0.27583 0.27849 0.28727 0.29293 0.29569 0.29902 0.30277 0.31124 0.31595 0.32128 0.32787 0.33620 0.34595 0.35367 0.36658 0.37518 0.38139 0.39361 0.41362 0.41800 0.43645 0.43940 0.44137 0.46407 0.47567 0.48623 0.49287 0.49893 0.50137 0.51085 0.52281 0.52536 0.53613 0.54085 0.55680 0.55999 0.56912 0.57811 0.58340 0.58876 0.59985 0.60683 0.61635 0.62275 0.62949 0.64601 0.65969 0.66352 0.67535 0.70147 0.77855 0.91861 0.92410 0.93634 0.94618 0.95492 0.97186 0.97472 0.98157 0.98739 0.99704 1.00229 1.01352 1.02045 1.02575 1.03064 1.03649 1.04020 1.04394 1.05572 1.06020 1.06770 1.07592 1.09176 1.10555 1.11333 1.12588 1.14302 1.16472 1.18563 1.19338 1.22721 1.23824 1.25555 1.27021 1.27702 1.28727 1.30210 1.30911 1.32140 1.32754 1.33569 1.34532 1.35150 1.36965 1.37251 1.38087 1.38525 1.39248 1.40172 1.40648 1.42369 1.42774 1.42992 1.44454 1.45333 1.47495 1.47736 1.48651 1.48915 1.51498 1.52393 1.53972 1.54479 1.56434 1.57306 1.58178 1.59511 1.60434 1.60629 1.63126 1.64439 1.66694 1.68449 1.68574 1.70883 1.71782 1.72951 1.74355 1.74987 1.75963 1.77134 1.80691 1.82460 1.83044 1.85945 1.96076 1.99294 2.00403 2.01911 2.04069 2.05864 2.10182 2.12285 2.13685 2.16972 2.19480 2.20121 2.21076 2.23859 2.26049 2.27365 2.27799 2.31697 2.32618 2.33613 2.36746 2.39872 2.42536 2.43438 2.45274 2.46741 2.48775 2.49338 2.56791 2.60213 2.62082 2.63968 2.66972 2.69151 2.70556 2.72038 2.74528 2.75763 2.79042 2.80825 2.82594 2.84043 2.91590 3.04862 3.05574 3.05947 3.09316 3.10582 3.10885 3.11805 3.12470 3.12864 3.13967 3.14551 3.15637 3.15909 3.17528 3.18921 3.20456 3.20909 3.27861 3.28592 3.29518 3.29590 3.31084 3.31782 3.33533 3.34182 3.36911 3.49474 3.53386 3.66768 3.67667 3.68420 3.68835 3.70411 3.72206 3.72895 3.78440 3.79854 3.80762 3.81184 3.83563 3.84107 3.85305 3.86787 3.87104 3.87781 3.88675 3.89096 3.89947 3.91098 3.92215 3.93195 3.93917 3.95719 3.97533 4.08168 4.21829 4.24032 4.36026 4.64607 4.67946 4.95599 4.97281 4.97720 4.98136 4.98807 5.00091 5.03311 5.14498 5.18100 5.31621 5.34877 5.36040 5.38418 5.39052 5.40518 5.45709 5.46306 5.54536 5.61014 5.62202 5.63703 5.65210 5.67293 5.68813 5.71567 5.72699 5.75957 6.33946 6.34746 6.36946 6.41314 6.42919 6.48542 6.54466 6.64963 6.69790 14.56254 49.87361 49.87573 49.88377 49.89258 49.89956 49.92145 49.93201 49.94982 49.95958 66.82954 66.84216 66.85218 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.947720 -0.327094 -0.414071 -0.484238 0.290546 0.326086 0.255868 0.435603 0.288747 0.412815 0.315834 0.332768 0.347185 0.359127 0.279088 0.367127 0.384019 0.307533 0.485932 0.431454 0.291838 0.314501 -0.792971 -0.660031 -0.677342 -0.571276 -0.663326 -0.669841 -0.626971 -0.630367 -0.656265 -0.00000 1.2723 -0.9924 0.0588 1.6146 -83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581 -2.0928 1.0876 1.0052 11.4387 19.6022 4.1581 62.9541 -52.1142 -47.3872 20.6192 21.3269 9.1526 -7.2093 -4.8975 27.7351 -8.0366 -1805.3319 -1379.2510 -791.7563 103.5973 155.4314 124.1310 66.2685 100.4492 33.0592 -521.0829 -383.9679 -421.7236 40.0075 81.9773 22.7764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945391 RMSD=2.449e-09 Dipole=0.4765232,-0.2992635,0.2947793 Quadrupole=9.8372587,-14.2582555,4.4209968,5.9341865,-10.021405,0.8019613 PG=C01 [X(B1F3H18O9)] 0 1.2101016055 -1.441635122 0.9050208911 0 1.1397576542 -2.3283252963 1.9588532879 0 2.0508154053 -1.9597662272 -0.1284495191 0 -0.0990448054 -1.2526856399 0.3249238098 0 2.5649923468 -0.1702909262 1.6788804383 0 -2.401274 1.2352857684 1.3045932165 0 -0.3208717479 -1.6301454889 -1.5998680779 0 -1.3477614339 2.3793227785 0.0348023154 0 2.3831614518 -1.1512158611 -1.6676905737 0 -1.2441530187 1.9193687416 2.0768435726 0 3.0309337376 -0.6757147211 -3.0051119094 0 0.401177051 -1.0884376437 -2.8246112081 0 1.555690392 1.0828996461 -0.0276202519 0 1.7455176117 1.0518178538 -1.5589363847 0 0.0086296523 0.9305699568 3.8950028322 0 0.6711092624 0.7630616888 2.4937212683 0 -1.7052731849 -0.138327831 -2.3499656757 0 -2.7511921408 0.1148540278 -1.2360006848 0 -0.0116536615 2.1267696021 -0.9307532741 0 -1.5367270064 1.6959887863 -1.4472985119 0 -1.8091524813 -0.9264050836 0.6875642227 0 -3.3053337834 -1.1801017808 1.026919164 0 1.6764229525 -0.1118911335 1.3114893468 0 -1.9359730353 2.0857553514 1.3962200345 0 2.2651811219 -0.5573519218 -2.4347968055 0 -0.4772367995 -1.3662183479 -2.5186895794 0 1.4247211165 1.6219733892 -0.8369668619 0 0.0930584295 1.3448452025 3.031722699 0 -2.3310522619 0.5419761761 -2.001696278 0 -0.9964332219 2.4173762786 -0.9371546951 0 -2.7020002084 -0.535311223 0.6440931921 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1285;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF101 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 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.8944540133 31 31 31 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) -0.0344261760 0.000000 1.379032 0.000000 1.429448 2.307097 0.000000 1.444326 2.315461 2.308118 0.000000 2.012686 2.601306 2.594810 3.178344 0.000000 4.513047 5.066190 5.664192 3.528458 5.174895 0.000000 2.941749 3.909654 2.810449 1.973957 4.605386 4.579811 0.000000 4.679708 5.661420 5.514043 3.851616 4.951077 2.007755 4.449998 0.000000 2.842403 4.010419 1.770161 3.184675 3.492107 6.117245 2.746956 5.411374 0.000000 4.323526 4.872356 5.546875 3.800319 4.362871 1.550248 5.193237 2.095764 6.050408 0.000000 4.380776 5.563148 3.299183 4.606387 4.734167 7.192660 3.757692 6.143883 1.560258 7.130014 0.000000 3.832657 4.996434 3.278690 3.193238 5.080013 5.504884 1.521446 4.822903 2.295794 5.981494 2.668059 0.000000 2.713398 3.969324 3.084336 2.883989 2.345490 4.177988 3.654321 3.180352 2.892371 3.601051 3.759591 3.724348 0.000000 3.546134 4.916010 3.348005 3.501725 3.556480 5.042752 3.385937 3.724332 2.296035 4.786405 2.593856 2.826637 1.543350 0.000000 4.001360 3.955822 5.358427 4.186127 3.557820 3.551156 6.071198 4.340487 6.396545 2.419275 7.702341 7.027354 4.219428 5.725114 0.000000 2.770410 3.172127 4.024073 3.059421 2.263163 3.328147 4.844475 3.568532 4.890085 2.275755 6.154349 5.637870 2.691086 4.202591 1.559015 0.000000 4.559930 5.608584 4.728739 3.313125 5.870928 3.965732 2.169040 3.486187 4.266936 4.903406 4.811409 2.359053 4.185519 3.734987 6.563508 5.470009 0.000000 4.764292 5.596044 5.346961 3.367571 6.069568 2.798647 3.013948 2.951674 5.305740 4.062312 6.098175 3.729481 4.576738 4.604627 5.882959 5.103249 1.548859 0.000000 4.194790 5.433548 4.647284 3.606256 4.327329 3.391431 3.828543 1.667712 4.125943 3.256948 4.627550 3.754289 2.088512 2.153552 4.971843 3.748718 3.164360 3.412631 0.000000 4.787813 5.912744 5.289080 3.728590 5.484532 2.921061 3.544679 1.642947 4.849812 3.543314 5.377293 3.661351 3.457515 3.346722 5.613749 4.612649 2.051325 2.004884 1.666805 0.000000 3.070610 3.503945 4.078366 1.778324 4.548358 2.324702 2.818258 3.401002 4.813861 3.216792 6.093040 4.152973 3.983838 4.647129 4.127996 3.502599 3.139816 2.381546 3.895103 3.392463 0.000000 4.524645 4.684630 5.534536 3.283040 5.992120 2.593940 4.001195 4.181613 6.294500 3.867496 7.527282 5.346112 5.464685 6.097476 4.864483 4.662563 3.879283 2.665481 5.061246 4.185883 1.555018 0.000000 1.466592 2.370584 2.372390 2.329594 0.963298 4.294479 3.843213 4.120894 3.233448 3.638894 4.559127 4.437029 1.798698 3.098118 3.246968 1.781536 4.984257 5.113208 3.590105 4.604745 3.633449 5.102936 0.000000 4.752004 5.409324 5.880931 3.958178 5.042651 0.973755 5.039148 1.511831 6.206485 0.984656 7.188018 5.775222 3.901891 4.832737 3.370437 3.122644 4.362760 3.387864 3.019850 2.897743 3.096996 3.560527 4.229212 0.000000 3.612414 4.868992 2.707759 3.699880 4.142710 6.242787 2.921585 5.270326 0.977264 6.229323 0.962105 1.976997 2.998050 1.904366 6.882754 5.345545 3.993405 5.201247 3.827614 4.528488 5.146410 6.588014 3.818341 6.269960 0.000000 3.817668 4.856821 3.529390 2.870898 5.320244 5.008716 0.968680 4.615974 2.992040 5.701067 3.608416 0.970753 4.041831 3.421792 6.829843 5.565680 1.744780 3.001623 3.865136 3.412845 3.499643 4.539175 4.569667 5.419460 2.860447 0.000000 3.530762 4.847956 3.704436 3.454782 3.292707 4.401596 3.769004 3.003368 3.049473 3.962528 3.544029 3.513503 0.981221 0.974283 4.987473 3.521242 3.896754 4.457453 1.525381 3.024592 4.390486 5.805094 2.772274 4.061586 2.829999 3.921087 0.000000 3.679011 3.967217 4.973928 3.756439 3.199418 3.035898 5.520284 3.482476 5.793046 1.740691 7.011216 6.349209 3.401101 4.887805 0.961252 0.980847 5.864842 5.274097 4.040246 4.779240 3.777838 4.684406 2.754692 2.709388 6.182177 6.203401 4.100839 0.000000 4.992343 5.997592 5.382242 3.689963 6.166459 3.378929 2.986705 2.913766 5.020186 4.439938 5.589321 3.286414 4.392760 4.132118 6.355799 5.410234 0.987778 0.972235 3.006343 1.506670 3.108158 3.617636 5.240668 3.753022 4.745678 2.710188 4.077845 5.644131 0.000000 4.811899 5.955825 5.394359 3.983403 5.120880 2.897645 4.156682 1.034205 4.968923 3.064892 5.483005 4.219779 3.020168 3.125645 5.154657 4.157928 3.005015 2.910343 1.026783 1.035647 3.805404 4.704302 4.312511 2.537192 4.661552 4.133571 2.550430 4.253152 2.536056 0.000000 4.024183 4.438761 5.021469 2.718800 5.380078 1.913560 3.450188 3.271130 5.619836 3.194299 6.797275 4.686957 4.604100 5.210828 4.479368 4.060143 3.180479 1.989947 4.099363 3.272687 0.975716 0.962456 4.449190 2.832399 5.844052 3.955145 4.886435 4.128936 2.880686 3.758679 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5798,-1.1531,-.4787;1.8704,-2.2189,-1.3042;2.7274,-.3154,-.3218;.5425,-.3371,-1.0655;1.7477,-2.0962,1.2913;-2.9161,-.761,-.5101;.9289,1.5752,-1.3657;-2.5526,.3516,1.1211;2.7731,1.176,.6307;-2.5523,-1.6955,.6721;3.2295,2.3957,1.4899;1.3845,2.6741,-.4171;.5063,-.176,1.8138;.9401,1.2923,2.0084;-1.2974,-3.7565,.4985;-.4346,-2.5082,.8559;-.9152,2.6356,-.9418;-2.0794,1.743,-1.4386;-1.1872,1.0459,1.7807;-2.0349,1.8082,.5647;-1.0549,-.3679,-1.8464;-2.1346,-.4428,-2.963;1.0808,-1.5717,.8353;-3.0751,-.8936,.4414;2.4598,1.9799,1.0896;.8089,2.519,-1.1832;.2229,.6691,2.224;-1.3282,-2.9036,.9406;-1.8719,2.44,-.7933;-2.1309,1.2446,1.4283;-1.9801,-.1444,-2.0611; 0.5043871 0.4359435 0.3469724 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= 394 RedAO= T EigKep= 1.86D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99453913910 -1012.99453914 1 1.009876276731e+03 -4.607350361654e+03 1.481619517946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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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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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.947720 -0.327094 -0.414071 -0.484238 0.290546 0.326086 0.255868 0.435603 0.288747 0.412815 0.315834 0.332768 0.347185 0.359127 0.279088 0.367127 0.384019 0.307533 0.485932 0.431454 0.291838 0.314501 -0.792971 -0.660031 -0.677342 -0.571276 -0.663326 -0.669841 -0.626971 -0.630367 -0.656265 -0.00000 1.2723 -0.9924 0.0588 1.6146 -83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581 -2.0928 1.0876 1.0052 11.4387 19.6022 4.1581 62.9541 -52.1142 -47.3872 20.6192 21.3269 9.1526 -7.2093 -4.8975 27.7351 -8.0366 -1805.3319 -1379.2510 -791.7563 103.5973 155.4314 124.1310 66.2685 100.4492 33.0592 -521.0829 -383.9679 -421.7236 40.0075 81.9773 22.7764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945391 RMSD=2.449e-09 Dipole=0.4765232,-0.2992635,0.2947793 Quadrupole=9.8372587,-14.2582555,4.4209968,5.9341865,-10.021405,0.8019613 PG=C01 [X(B1F3H18O9)] 0 1.2101016055 -1.441635122 0.9050208911 0 1.1397576542 -2.3283252963 1.9588532879 0 2.0508154053 -1.9597662272 -0.1284495191 0 -0.0990448054 -1.2526856399 0.3249238098 0 2.5649923468 -0.1702909262 1.6788804383 0 -2.401274 1.2352857684 1.3045932165 0 -0.3208717479 -1.6301454889 -1.5998680779 0 -1.3477614339 2.3793227785 0.0348023154 0 2.3831614518 -1.1512158611 -1.6676905737 0 -1.2441530187 1.9193687416 2.0768435726 0 3.0309337376 -0.6757147211 -3.0051119094 0 0.401177051 -1.0884376437 -2.8246112081 0 1.555690392 1.0828996461 -0.0276202519 0 1.7455176117 1.0518178538 -1.5589363847 0 0.0086296523 0.9305699568 3.8950028322 0 0.6711092624 0.7630616888 2.4937212683 0 -1.7052731849 -0.138327831 -2.3499656757 0 -2.7511921408 0.1148540278 -1.2360006848 0 -0.0116536615 2.1267696021 -0.9307532741 0 -1.5367270064 1.6959887863 -1.4472985119 0 -1.8091524813 -0.9264050836 0.6875642227 0 -3.3053337834 -1.1801017808 1.026919164 0 1.6764229525 -0.1118911335 1.3114893468 0 -1.9359730353 2.0857553514 1.3962200345 0 2.2651811219 -0.5573519218 -2.4347968055 0 -0.4772367995 -1.3662183479 -2.5186895794 0 1.4247211165 1.6219733892 -0.8369668619 0 0.0930584295 1.3448452025 3.031722699 0 -2.3310522619 0.5419761761 -2.001696278 0 -0.9964332219 2.4173762786 -0.9371546951 0 -2.7020002084 -0.535311223 0.6440931921 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2101,-1.4416,.905;1.1398,-2.3283,1.9589;2.0508,-1.9598,-.1285;-.099,-1.2527,.3249;2.565,-.1703,1.6789;-2.4013,1.2353,1.3046;-.3209,-1.6301,-1.5999;-1.3478,2.3793,.0348;2.3832,-1.1512,-1.6677;-1.2442,1.9194,2.0768;3.0309,-.6757,-3.0051;.4012,-1.0884,-2.8246;1.5557,1.0829,-.0276;1.7455,1.0518,-1.5589;.0086,.9306,3.895;.6711,.7631,2.4937;-1.7053,-.1383,-2.35;-2.7512,.1149,-1.236;-.0117,2.1268,-.9308;-1.5367,1.696,-1.4473;-1.8092,-.9264,.6876;-3.3053,-1.1801,1.0269;1.6764,-.1119,1.3115;-1.936,2.0858,1.3962;2.2652,-.5574,-2.4348;-.4772,-1.3662,-2.5187;1.4247,1.622,-.837;.0931,1.3448,3.0317;-2.3311,.542,-2.0017;-.9964,2.4174,-.9372;-2.702,-.5353,.6441; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF101 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 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1102.8944540133 31 31 31 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) -0.0344261760 0.000000 1.379032 0.000000 1.429448 2.307097 0.000000 1.444326 2.315461 2.308118 0.000000 2.012686 2.601306 2.594810 3.178344 0.000000 4.513047 5.066190 5.664192 3.528458 5.174895 0.000000 2.941749 3.909654 2.810449 1.973957 4.605386 4.579811 0.000000 4.679708 5.661420 5.514043 3.851616 4.951077 2.007755 4.449998 0.000000 2.842403 4.010419 1.770161 3.184675 3.492107 6.117245 2.746956 5.411374 0.000000 4.323526 4.872356 5.546875 3.800319 4.362871 1.550248 5.193237 2.095764 6.050408 0.000000 4.380776 5.563148 3.299183 4.606387 4.734167 7.192660 3.757692 6.143883 1.560258 7.130014 0.000000 3.832657 4.996434 3.278690 3.193238 5.080013 5.504884 1.521446 4.822903 2.295794 5.981494 2.668059 0.000000 2.713398 3.969324 3.084336 2.883989 2.345490 4.177988 3.654321 3.180352 2.892371 3.601051 3.759591 3.724348 0.000000 3.546134 4.916010 3.348005 3.501725 3.556480 5.042752 3.385937 3.724332 2.296035 4.786405 2.593856 2.826637 1.543350 0.000000 4.001360 3.955822 5.358427 4.186127 3.557820 3.551156 6.071198 4.340487 6.396545 2.419275 7.702341 7.027354 4.219428 5.725114 0.000000 2.770410 3.172127 4.024073 3.059421 2.263163 3.328147 4.844475 3.568532 4.890085 2.275755 6.154349 5.637870 2.691086 4.202591 1.559015 0.000000 4.559930 5.608584 4.728739 3.313125 5.870928 3.965732 2.169040 3.486187 4.266936 4.903406 4.811409 2.359053 4.185519 3.734987 6.563508 5.470009 0.000000 4.764292 5.596044 5.346961 3.367571 6.069568 2.798647 3.013948 2.951674 5.305740 4.062312 6.098175 3.729481 4.576738 4.604627 5.882959 5.103249 1.548859 0.000000 4.194790 5.433548 4.647284 3.606256 4.327329 3.391431 3.828543 1.667712 4.125943 3.256948 4.627550 3.754289 2.088512 2.153552 4.971843 3.748718 3.164360 3.412631 0.000000 4.787813 5.912744 5.289080 3.728590 5.484532 2.921061 3.544679 1.642947 4.849812 3.543314 5.377293 3.661351 3.457515 3.346722 5.613749 4.612649 2.051325 2.004884 1.666805 0.000000 3.070610 3.503945 4.078366 1.778324 4.548358 2.324702 2.818258 3.401002 4.813861 3.216792 6.093040 4.152973 3.983838 4.647129 4.127996 3.502599 3.139816 2.381546 3.895103 3.392463 0.000000 4.524645 4.684630 5.534536 3.283040 5.992120 2.593940 4.001195 4.181613 6.294500 3.867496 7.527282 5.346112 5.464685 6.097476 4.864483 4.662563 3.879283 2.665481 5.061246 4.185883 1.555018 0.000000 1.466592 2.370584 2.372390 2.329594 0.963298 4.294479 3.843213 4.120894 3.233448 3.638894 4.559127 4.437029 1.798698 3.098118 3.246968 1.781536 4.984257 5.113208 3.590105 4.604745 3.633449 5.102936 0.000000 4.752004 5.409324 5.880931 3.958178 5.042651 0.973755 5.039148 1.511831 6.206485 0.984656 7.188018 5.775222 3.901891 4.832737 3.370437 3.122644 4.362760 3.387864 3.019850 2.897743 3.096996 3.560527 4.229212 0.000000 3.612414 4.868992 2.707759 3.699880 4.142710 6.242787 2.921585 5.270326 0.977264 6.229323 0.962105 1.976997 2.998050 1.904366 6.882754 5.345545 3.993405 5.201247 3.827614 4.528488 5.146410 6.588014 3.818341 6.269960 0.000000 3.817668 4.856821 3.529390 2.870898 5.320244 5.008716 0.968680 4.615974 2.992040 5.701067 3.608416 0.970753 4.041831 3.421792 6.829843 5.565680 1.744780 3.001623 3.865136 3.412845 3.499643 4.539175 4.569667 5.419460 2.860447 0.000000 3.530762 4.847956 3.704436 3.454782 3.292707 4.401596 3.769004 3.003368 3.049473 3.962528 3.544029 3.513503 0.981221 0.974283 4.987473 3.521242 3.896754 4.457453 1.525381 3.024592 4.390486 5.805094 2.772274 4.061586 2.829999 3.921087 0.000000 3.679011 3.967217 4.973928 3.756439 3.199418 3.035898 5.520284 3.482476 5.793046 1.740691 7.011216 6.349209 3.401101 4.887805 0.961252 0.980847 5.864842 5.274097 4.040246 4.779240 3.777838 4.684406 2.754692 2.709388 6.182177 6.203401 4.100839 0.000000 4.992343 5.997592 5.382242 3.689963 6.166459 3.378929 2.986705 2.913766 5.020186 4.439938 5.589321 3.286414 4.392760 4.132118 6.355799 5.410234 0.987778 0.972235 3.006343 1.506670 3.108158 3.617636 5.240668 3.753022 4.745678 2.710188 4.077845 5.644131 0.000000 4.811899 5.955825 5.394359 3.983403 5.120880 2.897645 4.156682 1.034205 4.968923 3.064892 5.483005 4.219779 3.020168 3.125645 5.154657 4.157928 3.005015 2.910343 1.026783 1.035647 3.805404 4.704302 4.312511 2.537192 4.661552 4.133571 2.550430 4.253152 2.536056 0.000000 4.024183 4.438761 5.021469 2.718800 5.380078 1.913560 3.450188 3.271130 5.619836 3.194299 6.797275 4.686957 4.604100 5.210828 4.479368 4.060143 3.180479 1.989947 4.099363 3.272687 0.975716 0.962456 4.449190 2.832399 5.844052 3.955145 4.886435 4.128936 2.880686 3.758679 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5798,-1.1531,-.4787;1.8704,-2.2189,-1.3042;2.7274,-.3154,-.3218;.5425,-.3371,-1.0655;1.7477,-2.0962,1.2913;-2.9161,-.761,-.5101;.9289,1.5752,-1.3657;-2.5526,.3516,1.1211;2.7731,1.176,.6307;-2.5523,-1.6955,.6721;3.2295,2.3957,1.4899;1.3845,2.6741,-.4171;.5063,-.176,1.8138;.9401,1.2923,2.0084;-1.2974,-3.7565,.4985;-.4346,-2.5082,.8559;-.9152,2.6356,-.9418;-2.0794,1.743,-1.4386;-1.1872,1.0459,1.7807;-2.0349,1.8082,.5647;-1.0549,-.3679,-1.8464;-2.1346,-.4428,-2.963;1.0808,-1.5717,.8353;-3.0751,-.8936,.4414;2.4598,1.9799,1.0896;.8089,2.519,-1.1832;.2229,.6691,2.224;-1.3282,-2.9036,.9406;-1.8719,2.44,-.7933;-2.1309,1.2446,1.4283;-1.9801,-.1444,-2.0611; 0.5043871 0.4359435 0.3469724 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= 669 RedAO= T EigKep= 3.92D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00177564243 -1013.04401574302 -0.042240100594 -1013.04423545134 -0.000219708320 -1013.04454307139 -0.000307620048 -1013.04456237456 -0.000019303169 -1013.04456371763 -0.000001343068 -1013.04456384257 -0.000000124941 -1013.04456385943 -0.000000016858 -1013.04456385951 -0.000000000088 -1013.04456385955 -0.000000000041 -1013.04456386 10 1.009724547377e+03 -4.607632955422e+03 1.482003816348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT6048.400S Wed Mar 13 10:54:48 2024 -24.66113 -24.65005 -24.63439 -19.18124 -19.16686 -19.16344 -19.14120 -19.14106 -19.13981 -19.13962 -19.13831 -19.13252 -6.85474 -1.20353 -1.16452 -1.15366 -1.08798 -1.05480 -1.05212 -1.03729 -1.03274 -1.03166 -1.02073 -1.01633 -1.01573 -0.59704 -0.58889 -0.58030 -0.57859 -0.57107 -0.55942 -0.55208 -0.54922 -0.54611 -0.53944 -0.52823 -0.50538 -0.50217 -0.45948 -0.45736 -0.44352 -0.43691 -0.43275 -0.42917 -0.41901 -0.41580 -0.41426 -0.40392 -0.39803 -0.39485 -0.38939 -0.37452 -0.36738 -0.36076 -0.35634 -0.34272 -0.34165 -0.34047 -0.33550 -0.33407 -0.32546 -0.02588 -0.00664 0.00111 0.03048 0.03746 0.04721 0.06413 0.06896 0.07170 0.09227 0.09472 0.10277 0.11265 0.11604 0.11689 0.12369 0.13126 0.13688 0.14458 0.14605 0.14733 0.15991 0.16212 0.16781 0.17420 0.17876 0.18671 0.18842 0.19159 0.19597 0.20133 0.20297 0.21219 0.21538 0.21984 0.22327 0.22894 0.23285 0.23618 0.24319 0.24334 0.25097 0.25426 0.25620 0.26626 0.27045 0.27283 0.28017 0.28512 0.29024 0.29297 0.29633 0.29730 0.30679 0.30857 0.31771 0.33113 0.33337 0.33958 0.36090 0.36546 0.37209 0.37808 0.38921 0.40029 0.41049 0.41891 0.42808 0.43207 0.44046 0.44600 0.45774 0.46859 0.47189 0.47568 0.48357 0.49400 0.49754 0.50741 0.50859 0.51655 0.52413 0.53587 0.53601 0.54231 0.54921 0.55991 0.56159 0.56896 0.57689 0.58761 0.59601 0.60001 0.60278 0.62088 0.62489 0.63219 0.63830 0.64792 0.65717 0.66008 0.67815 0.68694 0.69646 0.70311 0.72010 0.72340 0.73306 0.73874 0.75048 0.76430 0.76867 0.78751 0.78937 0.79479 0.81204 0.81812 0.82355 0.82971 0.84109 0.84264 0.85672 0.87484 0.88026 0.88447 0.88857 0.89873 0.91230 0.91482 0.91951 0.92590 0.92937 0.93625 0.94129 0.94723 0.95998 0.96063 0.96594 0.97326 0.97552 0.98164 0.99124 0.99750 1.00439 1.00901 1.02237 1.03015 1.03739 1.04824 1.05351 1.05753 1.06383 1.06436 1.06972 1.07954 1.08388 1.09603 1.10571 1.10985 1.12317 1.12506 1.12899 1.13451 1.14537 1.14916 1.16384 1.17075 1.17956 1.18367 1.18791 1.19243 1.20408 1.22106 1.23171 1.23830 1.24307 1.25588 1.26048 1.26679 1.27861 1.28587 1.29509 1.29716 1.30743 1.32129 1.32673 1.33137 1.34417 1.34835 1.36244 1.36825 1.37414 1.37656 1.38234 1.38588 1.38800 1.40554 1.40998 1.41261 1.41544 1.42617 1.43128 1.45900 1.46197 1.47631 1.48551 1.49520 1.50378 1.50914 1.51157 1.51951 1.52904 1.54287 1.54532 1.54706 1.55704 1.57854 1.59916 1.60539 1.61213 1.62609 1.63548 1.64461 1.65781 1.66379 1.67166 1.67672 1.69909 1.71461 1.74644 1.75496 1.76676 1.77824 1.79229 1.80056 1.82688 1.84852 1.85537 1.87256 1.88766 1.89305 1.91354 1.91465 1.93662 1.94390 1.94901 1.98191 2.00382 2.03271 2.03912 2.06996 2.08100 2.08941 2.10687 2.12619 2.13271 2.18107 2.19878 2.21860 2.23933 2.26059 2.26489 2.27236 2.28249 2.33686 2.35198 2.40387 2.44555 2.54451 2.58796 2.61964 2.65398 2.67452 2.69286 2.72282 2.72732 2.73940 2.74315 2.77161 2.78568 2.79331 2.79987 2.80729 2.83151 2.85311 2.86119 2.88748 2.91123 2.96301 2.98198 3.00038 3.03672 3.05068 3.07918 3.11232 3.12338 3.14952 3.19767 3.20411 3.21346 3.22135 3.23466 3.24178 3.25654 3.26473 3.27390 3.29418 3.31246 3.31744 3.33607 3.35385 3.35940 3.36536 3.37129 3.38189 3.40415 3.40763 3.42145 3.42561 3.43339 3.43915 3.44174 3.44735 3.45573 3.46759 3.47665 3.48350 3.48705 3.50045 3.51620 3.52077 3.53342 3.55540 3.56555 3.56987 3.58676 3.61269 3.61873 3.62577 3.75908 3.78261 3.79707 3.83001 3.88267 3.90282 3.91984 3.94301 3.95745 3.98528 4.00613 4.01005 4.04171 4.05387 4.07173 4.08086 4.09000 4.10056 4.11066 4.12996 4.16177 4.16957 4.18785 4.19552 4.19946 4.23058 4.25766 4.27376 4.28742 4.30298 4.30937 4.32838 4.34471 4.35795 4.37133 4.38386 4.39025 4.42414 4.60780 4.61743 4.64148 4.64434 4.66001 4.66452 4.67831 4.68083 4.69543 4.70756 4.71607 4.72363 4.72922 4.73261 4.74908 4.76550 4.78866 4.79006 4.80483 4.83970 4.84504 4.86287 4.88519 4.89205 4.90832 4.91680 4.92661 4.94424 4.95059 4.97562 5.00995 5.03705 5.04329 5.04668 5.06305 5.07904 5.08176 5.09589 5.10564 5.10776 5.11188 5.13668 5.14408 5.15012 5.16314 5.16689 5.18281 5.18632 5.19538 5.20961 5.22174 5.23113 5.24365 5.25746 5.25960 5.27167 5.28220 5.29004 5.30519 5.31112 5.32293 5.33606 5.35044 5.36458 5.36976 5.38482 5.39235 5.40085 5.41367 5.42372 5.43290 5.44778 5.45310 5.46776 5.47766 5.48333 5.48597 5.49259 5.49777 5.51795 5.55356 5.55699 5.56537 5.57065 5.58340 5.59449 5.59557 5.59855 5.60244 5.61727 5.61856 5.63083 5.64082 5.68122 5.69096 5.71110 5.73349 5.74529 5.74896 5.75476 5.76706 5.79437 5.80454 5.82624 5.83321 5.88446 5.91093 5.93421 5.94753 6.10893 6.42473 6.48669 6.52043 6.54963 6.58327 6.59930 6.64542 6.65357 6.65998 6.67043 6.67669 6.70986 6.71311 6.71572 6.74648 6.78875 6.80691 6.86056 6.88682 6.92985 6.93637 6.95733 6.96332 6.97244 6.98464 6.98695 6.99880 7.00558 7.01973 7.02834 7.04113 7.05872 7.06678 7.08096 7.10430 7.10844 7.11649 7.14623 7.19260 7.26993 7.34278 7.37620 7.40067 7.44385 7.46939 7.66079 8.02753 8.08481 14.32812 14.33012 14.35725 14.37075 14.37752 14.38027 14.38692 14.39398 14.40121 14.40431 14.40718 14.41615 14.41660 14.42462 14.42939 14.44012 14.44200 14.45187 14.45610 14.45822 14.46408 14.46664 14.47660 14.49379 14.50288 14.52277 14.57866 14.65047 14.65148 14.65660 14.65965 14.66136 14.66510 14.67203 14.67985 14.83985 14.84583 14.98517 15.03965 15.04098 15.04895 15.05858 15.06371 15.06519 15.09928 16.02912 19.34526 19.35470 19.37510 19.37852 19.39025 19.39786 19.41443 19.44616 19.46029 19.46924 19.53727 19.58437 19.59274 19.65114 19.70701 49.99958 50.00637 50.02222 50.02534 50.02833 50.04948 50.05577 50.06770 50.15724 66.99568 67.06481 67.09247 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 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.166371 -0.408274 -0.458962 -0.449835 0.259157 0.312006 0.284731 0.523851 0.341340 0.418276 0.277327 0.309765 0.423310 0.327983 0.234969 0.475450 0.398108 0.276413 0.580404 0.535744 0.365656 0.281628 -0.992319 -0.696473 -0.628391 -0.615835 -0.742657 -0.703350 -0.655722 -0.798268 -0.642402 -0.00000 0.8861 -0.7156 0.2225 1.1604 -82.0425 -79.1098 -79.2740 10.9742 18.6961 3.8815 -1.9004 1.0323 0.8681 10.9742 18.6961 3.8815 57.0109 -47.5274 -45.0198 18.8532 21.0892 9.4992 -7.9272 -4.1790 27.3675 -7.5588 -1787.0514 -1368.2792 -786.3316 98.1513 147.4511 120.4847 61.9403 96.3678 32.9481 -515.6831 -380.8320 -417.2001 38.4406 78.8589 22.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-333 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0445639 RMSD=2.482e-09 Dipole=0.3760735,-0.1516867,0.2097652 Quadrupole=9.4021713,-13.6247565,4.2225852,5.6088391,-9.5651203,0.8533424 PG=C01 [X(B1F3H18O9)] 0 1.2101016055 -1.441635122 0.9050208911 0 1.1397576542 -2.3283252963 1.9588532879 0 2.0508154053 -1.9597662272 -0.1284495191 0 -0.0990448054 -1.2526856399 0.3249238098 0 2.5649923468 -0.1702909262 1.6788804383 0 -2.401274 1.2352857684 1.3045932165 0 -0.3208717479 -1.6301454889 -1.5998680779 0 -1.3477614339 2.3793227785 0.0348023154 0 2.3831614518 -1.1512158611 -1.6676905737 0 -1.2441530187 1.9193687416 2.0768435726 0 3.0309337376 -0.6757147211 -3.0051119094 0 0.401177051 -1.0884376437 -2.8246112081 0 1.555690392 1.0828996461 -0.0276202519 0 1.7455176117 1.0518178538 -1.5589363847 0 0.0086296523 0.9305699568 3.8950028322 0 0.6711092624 0.7630616888 2.4937212683 0 -1.7052731849 -0.138327831 -2.3499656757 0 -2.7511921408 0.1148540278 -1.2360006848 0 -0.0116536615 2.1267696021 -0.9307532741 0 -1.5367270064 1.6959887863 -1.4472985119 0 -1.8091524813 -0.9264050836 0.6875642227 0 -3.3053337834 -1.1801017808 1.026919164 0 1.6764229525 -0.1118911335 1.3114893468 0 -1.9359730353 2.0857553514 1.3962200345 0 2.2651811219 -0.5573519218 -2.4347968055 0 -0.4772367995 -1.3662183479 -2.5186895794 0 1.4247211165 1.6219733892 -0.8369668619 0 0.0930584295 1.3448452025 3.031722699 0 -2.3310522619 0.5419761761 -2.001696278 0 -0.9964332219 2.4173762786 -0.9371546951 0 -2.7020002084 -0.535311223 0.6440931921