Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 9-agua-BF3/ CONF27 gas EM64L-G16RevC.01 14-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:.1814,-1.3306,.9583;-.3576,-.4003,.0593;-.6423,-1.4222,2.1091;.2751,-2.6001,.3493;1.9217,-1.3857,1.9977;-.7597,2.1421,1.2498;2.3532,-.662,-.2488;-1.327,2.0853,-.6119;-3.5815,-.369,1.2695;-2.1801,1.5074,1.1594;-2.2218,-.5337,1.9768;3.5259,-.6979,-1.2835;1.5607,2.2521,-.1635;2.0149,1.316,-1.2994;1.266,-1.4586,-2.167;.2551,-2.439,-1.5962;-1.6802,-.1691,-3.7235;-.7757,-.859,-2.6368;.0551,2.1011,-1.5089;-1.1911,1.1629,-2.0478;1.4882,2.2557,2.4152;1.2739,.9014,1.6593;1.5237,-.8252,1.3237;-1.6232,2.2417,.8079;-2.9573,.0901,1.8399;2.6025,-.4484,-1.1781;1.5653,2.1674,-1.1353;.4686,-1.9594,-2.4123;-1.4717,-.162,-2.7851;-.9609,2.0473,-1.5978;1.092,1.87,1.6276; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127293/Gau-683543.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127293/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF27 #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/ CONF27 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 R34 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 31 23 26 24 30 25 24 25 25 26 27 31 26 27 26 28 28 29 28 29 27 30 29 30 31 23 31 1.4015 1.4182 1.4111 1.4801 1.8171 0.9628 0.9751 1.9093 1.7853 0.9856 1.4588 1.0524 0.9621 0.9864 1.7538 0.9741 0.9624 0.9755 1.8904 1.8636 0.9767 1.9454 0.9731 0.9704 0.9614 1.6762 0.9961 1.5571 1.0213 1.542 1.0186 0.9623 1.7766 0.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 24 27 26 26 1 1 1 5 5 7 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 13 13 21 1 1 1 1 1 1 3 6 13 14 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 31 27 28 5 7 22 7 22 22 8 10 10 10 11 11 12 14 15 14 15 15 14 19 19 16 18 18 18 20 20 19 20 20 13 21 22 21 22 22 109.8754 110.239 106.2865 109.3101 110.394 110.7021 114.4735 164.3712 158.0524 163.6367 163.4121 110.4226 103.5988 104.5378 118.5412 119.4498 98.2153 104.5006 105.2156 112.4365 116.2974 105.5206 103.7317 106.8474 100.7692 101.1266 122.741 117.9616 104.0035 104.1918 103.7712 111.6579 102.8659 107.7109 105.8882 106.9597 120.8304 113.7602 105.2217 111.5049 107.9985 91.3844 120.2724 108.9862 126.3237 100.5599 106.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 24 3 28 27 29 23 23 24 24 3 28 27 29 23 7 8 10 11 18 19 20 22 7 8 10 11 18 19 20 22 26 30 25 25 29 30 30 31 26 30 25 25 29 30 30 31 8 1 1 6 2 1 1 9 8 1 1 6 2 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.5999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5247 172.6061 168.5311 180.04 174.4418 180.9998 176.7248 182.2839 189.687 176.6507 178.5744 176.346 173.0234 176.8204 192.5974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 1 1 1 5 5 5 22 22 22 1 1 1 5 5 5 7 7 7 6 6 8 8 6 6 10 10 31 31 27 27 27 27 27 27 26 26 28 28 28 26 26 13 13 14 14 15 15 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 27 27 27 27 28 28 28 28 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 25 25 24 24 31 31 31 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 25 25 25 25 30 30 30 30 27 27 31 31 31 26 26 26 27 27 26 26 26 28 28 30 30 30 30 29 29 29 29 30 30 30 30 11 11 11 5 7 22 5 7 22 5 7 22 9 10 8 10 13 21 22 12 14 15 12 14 15 12 14 15 6 13 21 6 13 21 6 13 21 9 11 9 11 19 20 19 20 14 19 6 21 22 7 12 15 13 19 7 12 14 16 18 8 20 8 20 17 20 17 20 8 19 8 19 8.5559 -112.5383 125.463 175.4262 -56.65 45.7426 56.3157 -175.7605 -73.3679 -64.8587 63.0651 165.4577 76.8608 -43.9809 -1.5632 117.0492 19.5603 154.0018 -82.1041 -139.9523 90.5664 -14.0498 -16.8215 -146.3029 109.081 114.1891 -15.2922 -119.9084 -0.5032 -92.8224 134.4419 -126.1802 141.5006 8.7649 104.5718 12.2526 -120.4831 -144.7628 -30.5512 -34.1874 80.0242 -10.7535 104.9336 -123.8285 -8.1415 -68.9252 48.0709 -57.177 172.7589 52.4289 -16.6473 -134.8795 87.8237 37.5857 -73.798 18.2077 134.2363 -85.9928 -33.1091 78.4663 -2.0054 -119.3523 108.1412 -9.2057 112.1114 -22.4937 -138.4678 86.9271 143.7549 -101.0096 -88.1104 27.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1124.5062929469 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= 1.07D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 21 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00172 0.00264 0.00448 0.00546 0.00674 0.00732 0.00918 0.01009 0.01199 0.01414 0.01445 0.01594 0.01917 0.02108 0.02363 0.02767 0.03029 0.03109 0.03223 0.03415 0.03644 0.03840 0.04222 0.04280 0.04578 0.04773 0.05037 0.05085 0.05376 0.05437 0.05673 0.05870 0.05994 0.06072 0.06246 0.06367 0.06784 0.07160 0.07304 0.07425 0.07604 0.07846 0.08130 0.08383 0.08662 0.08905 0.09124 0.09645 0.09744 0.10000 0.10384 0.10461 0.11354 0.11651 0.12213 0.12793 0.14044 0.15593 0.16847 0.17773 0.17997 0.18972 0.20715 0.25445 0.34356 0.37794 0.39835 0.41817 0.42374 0.44048 0.45217 0.46075 0.47481 0.48854 0.49297 0.50334 0.50802 0.51265 0.52499 0.53155 0.54785 0.54907 0.54939 0.54977 0.55173 0.63167 -3.68816798e-08 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 R34 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 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64585 2.67900 2.66684 2.80000 3.43058 1.81941 1.84284 3.60180 3.35896 1.86332 2.76120 1.98567 1.81757 1.86270 3.31440 1.84002 1.81841 1.84315 3.58857 3.51040 1.84625 3.67584 1.83862 1.83383 1.81689 3.16128 1.88309 2.95104 1.92777 2.90389 1.92747 1.81814 3.35387 1.86322 1.92070 1.92467 1.85512 1.90774 1.92474 1.93052 2.00904 2.86778 2.74708 2.85683 2.83565 1.92766 1.81489 1.84365 2.06021 2.07977 1.70515 1.82766 1.83566 1.97883 2.06874 1.84434 1.82695 1.86675 1.76658 1.76961 2.14201 2.06468 1.79797 1.81681 1.81391 1.94279 1.79510 1.88316 1.84906 1.86739 2.09926 1.98906 1.83666 1.95223 1.88437 1.59279 2.08651 1.89761 2.21565 1.76250 1.86847 2.89446 3.14242 3.01397 2.94193 3.13661 3.04502 3.15981 3.09797 3.18168 3.31981 3.06201 3.12446 3.07818 3.02151 3.07224 3.36419 0.08891 -2.02720 2.13003 3.05489 -1.00157 0.78392 0.97346 -3.08299 -1.29751 -1.13895 1.08778 2.87326 1.48280 -0.68507 -0.10538 1.98478 0.42880 2.78002 -1.35222 -2.44088 1.57696 -0.23333 -0.29048 -2.55583 1.91707 1.97552 -0.28982 -2.10011 -0.00304 -1.61368 2.33469 -2.21329 2.45926 0.12445 1.83829 0.22765 -2.10717 -2.63471 -0.60288 -0.69551 1.33631 -0.17785 1.84452 -2.16104 -0.13867 -1.19407 0.84169 -1.00982 3.01616 0.89873 -0.21284 -2.28532 1.61323 0.60189 -1.34189 0.29192 2.32542 -1.53181 -0.55310 1.39644 -0.04398 -2.09926 1.87591 -0.17937 1.92587 -0.41449 -2.44730 1.49552 2.53054 -1.73962 -1.52625 0.48677 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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1.81689 3.16140 1.88308 2.95095 1.92777 2.90393 1.92745 1.81813 3.35397 1.86321 1.92073 1.92463 1.85512 1.90774 1.92470 1.93056 2.00904 2.86771 2.74723 2.85690 2.83563 1.92767 1.81492 1.84346 2.06021 2.07974 1.70533 1.82770 1.83560 1.97898 2.06900 1.84435 1.82708 1.86681 1.76654 1.76962 2.14194 2.06473 1.79796 1.81686 1.81391 1.94275 1.79504 1.88315 1.84906 1.86734 2.09928 1.98897 1.83665 1.95227 1.88445 1.59262 2.08674 1.89786 2.21551 1.76227 1.86851 2.89440 3.14238 3.01396 2.94193 3.13659 3.04496 3.15978 3.09803 3.18160 3.31972 3.06194 3.12444 3.07822 3.02141 3.07228 3.36408 0.08897 -2.02712 2.13009 3.05486 -1.00157 0.78406 0.97341 -3.08302 -1.29739 -1.13900 1.08776 2.87339 1.48326 -0.68500 -0.10687 1.98346 0.43020 2.78125 -1.35055 -2.44100 1.57694 -0.23332 -0.29054 -2.55578 1.91714 1.97556 -0.28968 -2.09995 -0.00336 -1.61380 2.33487 -2.21340 2.45935 0.12484 1.83803 0.22759 -2.10692 -2.63526 -0.60318 -0.69600 1.33608 -0.17761 1.84487 -2.16081 -0.13832 -1.19387 0.84187 -1.01015 3.01577 0.89860 -0.21299 -2.28548 1.61307 0.60186 -1.34193 0.29180 2.32541 -1.53189 -0.55287 1.39664 -0.04387 -2.09920 1.87605 -0.17928 1.92585 -0.41444 -2.44740 1.49550 2.53052 -1.73958 -1.52640 0.48668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000999 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.843972e-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 R34 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 31 23 26 24 30 25 24 25 25 26 27 31 26 27 26 28 28 29 28 29 27 30 29 30 31 23 31 1.4001 1.4177 1.4112 1.4817 1.8154 0.9628 0.9752 1.906 1.7775 0.986 1.4612 1.0508 0.9618 0.9857 1.7539 0.9737 0.9623 0.9754 1.899 1.8576 0.977 1.9452 0.973 0.9704 0.9615 1.6729 0.9965 1.5616 1.0201 1.5367 1.02 0.9621 1.7748 0.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 24 27 26 26 1 1 1 5 5 7 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 13 13 21 1 1 1 1 1 1 3 6 13 14 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 31 27 28 5 7 22 7 22 22 8 10 10 10 11 11 12 14 15 14 15 15 14 19 19 16 18 18 18 20 20 19 20 20 13 21 22 21 22 22 110.0478 110.2754 106.2904 109.3054 110.2793 110.6109 115.1094 164.3116 157.3961 163.6845 162.4706 110.4466 103.9858 105.6331 118.0414 119.1622 97.6978 104.717 105.1757 113.3785 118.53 105.6731 104.6767 106.9571 101.2175 101.391 122.7279 118.2974 103.0161 104.0957 103.9292 111.3139 102.8517 107.8969 105.9434 106.9936 120.2786 113.9646 105.2329 111.8546 107.9663 91.2601 119.5482 108.7252 126.9473 100.9837 107.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 23 24 24 3 28 27 29 23 23 24 24 3 28 27 29 7 8 10 11 18 19 20 22 7 8 10 11 18 19 20 26 30 25 25 29 30 30 31 26 30 25 25 29 30 30 8 1 1 6 2 1 1 9 8 1 1 6 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0474 172.6877 168.56 179.7147 174.4668 181.0436 177.5007 182.2971 190.2112 175.4405 179.0184 176.3667 173.1199 176.0262 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 1 1 1 5 5 5 22 22 22 1 1 1 5 5 5 7 7 7 6 6 8 8 6 6 10 10 31 31 27 27 27 27 27 27 26 26 28 28 28 26 26 13 13 14 14 15 15 16 16 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 27 27 27 27 28 28 28 28 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 25 25 24 24 31 31 31 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 25 25 25 25 30 30 30 30 27 27 31 31 31 26 26 26 27 27 26 26 26 28 28 30 30 30 30 29 29 29 29 30 30 30 11 11 11 5 7 22 5 7 22 5 7 22 9 10 8 10 13 21 22 12 14 15 12 14 15 12 14 15 6 13 21 6 13 21 6 13 21 9 11 9 11 19 20 19 20 14 19 6 21 22 7 12 15 13 19 7 12 14 16 18 8 20 8 20 17 20 17 20 8 19 8 5.0944 -116.1503 122.0415 175.032 -57.3855 44.915 55.7751 -176.6424 -74.3419 -65.2571 62.3254 164.6259 84.9581 -39.2519 -6.038 113.7195 24.5685 159.2834 -77.4767 -139.8519 90.3532 -13.3687 -16.6432 -146.4381 109.84 113.1892 -16.6057 -120.3276 -0.1744 -92.4573 133.7678 -126.812 140.9051 7.1302 105.3261 13.0431 -120.7318 -150.9576 -34.5426 -39.85 76.565 -10.19 105.6833 -123.8184 -7.9451 -68.4154 48.2253 -57.8585 172.8132 51.4933 -12.1947 -130.9392 92.431 34.4855 -76.8846 16.726 133.2367 -87.7662 -31.6901 80.01 -2.5199 -120.2787 107.4816 -10.2771 110.3442 -23.7487 -140.2199 85.6872 144.9892 -99.6728 -87.4479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0352807009 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:.1814,-1.3306,.9583;-.3576,-.4003,.0593;-.6423,-1.4222,2.1091;.2751,-2.6001,.3493;1.9217,-1.3857,1.9977;-.7597,2.1421,1.2498;2.3532,-.662,-.2488;-1.327,2.0853,-.6119;-3.5815,-.369,1.2695;-2.1801,1.5074,1.1594;-2.2218,-.5337,1.9768;3.5259,-.6979,-1.2835;1.5607,2.2521,-.1635;2.0149,1.316,-1.2994;1.266,-1.4586,-2.167;.2551,-2.439,-1.5962;-1.6802,-.1691,-3.7235;-.7757,-.859,-2.6368;.0551,2.1011,-1.5089;-1.1911,1.1629,-2.0478;1.4882,2.2557,2.4152;1.2739,.9014,1.6593;1.5237,-.8252,1.3237;-1.6232,2.2417,.8079;-2.9574,.0901,1.8399;2.6025,-.4484,-1.1781;1.5653,2.1674,-1.1353;.4686,-1.9594,-2.4123;-1.4717,-.1621,-2.7851;-.9609,2.0473,-1.5978;1.092,1.87,1.6276; 0.000000 1.401481 0.000000 1.418193 2.308003 0.000000 1.411122 2.307315 2.307830 0.000000 2.027821 3.150161 2.566696 2.627388 0.000000 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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:-.1964,-1.6784,.0284;-.1543,-.3537,-.4232;-1.4918,-2.2188,-.1707;.7483,-2.4625,-.6674;.0373,-2.5106,1.8647;-2.1012,1.3048,.856;1.7182,-.8486,1.5364;-1.0176,2.2546,-.4607;-3.1036,-.4594,-2.3663;-2.664,1.0186,-.5678;-2.6496,-1.1377,-1.0575;3.1741,-.5538,2.0313;.2662,1.7303,2.1258;1.6776,1.4164,1.5972;2.8188,-.3802,-.4842;2.1293,-1.3377,-1.4414;1.88,1.9765,-2.9931;1.8078,.6889,-2.0906;.443,2.5022,.2559;.4403,2.1705,-1.3605;-1.7156,.4443,3.1965;-.8285,-.2928,2.1363;.1253,-1.635,1.4741;-2.3017,1.7351,.0041;-3.2058,-.4208,-1.4108;2.4906,-.2453,1.4283;1.0207,2.1368,1.66;2.7082,-.5589,-1.4342;1.2879,1.4674,-2.4322;-.0602,2.6583,-.6176;-1.221,.5776,2.3822; 0.4841013 0.4622395 0.4003498 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. 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= 1.08D-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 8.27924571e-01 -1.08158583e-01 1.26403127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.000579762 -0.000088841 -0.000216538 0.000130023 -0.000198584 0.000112054 0.000256330 -0.000073679 -0.000166853 -0.000004659 0.000023326 0.000043182 0.000118764 0.000068392 -0.000013443 0.000065474 0.000250717 0.000155807 -0.000056504 0.000030568 0.000088946 0.000153423 0.000056815 -0.000257132 0.000073555 -0.000110254 0.000177735 0.000061097 0.000228564 0.000152457 -0.000396037 0.000119014 0.000085166 -0.000039588 0.000048064 -0.000063535 0.000052507 0.000053454 0.000098003 -0.000267910 -0.000217018 -0.000209205 -0.000024171 0.000136090 -0.000165499 0.000096388 0.000197806 -0.000043757 0.000063007 0.000140974 -0.000040268 0.000088033 -0.000063308 -0.000149026 -0.000325160 -0.000103905 -0.000073692 -0.000326037 -0.000015030 -0.000230260 -0.000185208 0.000090927 -0.000075522 -0.000035940 0.000146704 0.000040170 -0.000039880 0.000090466 -0.000037275 -0.000077196 -0.000454631 -0.000196817 0.000287880 0.000006902 -0.000260984 0.000089629 -0.000041945 0.000255437 0.000283206 0.000164896 -0.000043688 -0.000055234 -0.000176020 0.000222168 0.000065623 -0.000045848 0.000305195 0.000251369 0.000031174 0.000361715 0.000276976 -0.000295790 0.000145457 0.000579762 0.000177819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99398964165 -1012.99398996365 -0.000000322004 -1012.99398996339 0.000000000264 -1012.99398996813 -0.000000004740 -1012.99398996827 -0.000000000142 -1012.99398996823 0.000000000034 -1012.99398997 6 1.009879188803e+03 -4.648849779948e+03 1.502869631886e+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) PT31419.700S Thu Mar 14 23:41:17 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 0.802409 -0.358562 -0.370327 -0.375968 0.299683 0.361245 0.350573 0.509474 0.265812 0.457824 0.294459 0.293725 0.319016 0.358619 0.343773 0.279284 0.289115 0.421156 0.484461 0.514341 0.303618 0.357777 -0.748629 -0.754639 -0.601651 -0.696458 -0.629464 -0.595177 -0.721363 -0.742194 -0.711932 -0.00000 -24.64223 -24.63783 -24.63661 -19.17497 -19.16000 -19.15952 -19.14311 -19.14010 -19.13871 -19.13323 -19.13004 -19.12446 -6.85533 -1.19672 -1.15356 -1.15132 -1.08197 -1.05269 -1.04759 -1.03178 -1.02895 -1.02600 -1.02022 -1.01316 -1.01027 -0.58926 -0.58540 -0.57407 -0.57286 -0.57154 -0.55296 -0.54908 -0.54789 -0.54119 -0.53481 -0.52381 -0.49993 -0.49590 -0.45861 -0.45023 -0.43595 -0.43395 -0.42779 -0.41516 -0.41287 -0.40791 -0.40512 -0.39408 -0.38835 -0.38236 -0.37967 -0.36715 -0.36618 -0.35431 -0.35132 -0.34113 -0.33789 -0.33696 -0.33241 -0.32370 -0.32120 -0.02804 0.00508 0.00950 0.01856 0.03407 0.05577 0.06674 0.07225 0.08413 0.08791 0.10280 0.10480 0.11373 0.12271 0.12698 0.13517 0.13714 0.14459 0.15052 0.15481 0.15831 0.16600 0.16910 0.17601 0.17886 0.18333 0.19369 0.19763 0.20038 0.20970 0.21375 0.21878 0.22365 0.22879 0.23359 0.23486 0.23598 0.24257 0.24681 0.25207 0.25749 0.25859 0.26274 0.27310 0.27867 0.28600 0.28810 0.29753 0.30043 0.30465 0.30642 0.31329 0.31725 0.32284 0.32747 0.33812 0.34861 0.35441 0.35837 0.37293 0.38570 0.40431 0.41738 0.43070 0.43617 0.44984 0.45155 0.46188 0.47377 0.48073 0.49280 0.49575 0.50797 0.51494 0.51832 0.52726 0.53120 0.53996 0.55597 0.56683 0.57330 0.58094 0.58486 0.59211 0.59466 0.59848 0.61952 0.62553 0.63378 0.63691 0.64278 0.65271 0.66408 0.67030 0.68509 0.77831 0.92442 0.93911 0.95137 0.95807 0.97129 0.98131 0.98765 0.98995 0.99723 1.01598 1.01832 1.02244 1.02923 1.03949 1.04361 1.04749 1.05525 1.06347 1.06723 1.07053 1.07855 1.08982 1.10068 1.11427 1.12344 1.12493 1.14133 1.16029 1.18844 1.22359 1.23637 1.24641 1.26389 1.27078 1.27946 1.28181 1.28909 1.30668 1.31581 1.33285 1.34182 1.35351 1.35454 1.36467 1.37819 1.39175 1.39669 1.40407 1.41687 1.42515 1.42929 1.44202 1.44451 1.46482 1.46931 1.49270 1.49829 1.50181 1.52013 1.52996 1.53427 1.53676 1.57080 1.58568 1.59397 1.60071 1.60309 1.62641 1.63904 1.64578 1.67219 1.68053 1.69066 1.69770 1.71697 1.73789 1.76122 1.76945 1.78989 1.79272 1.81081 1.82370 1.84191 1.85909 1.90783 1.97172 1.99939 2.01225 2.01684 2.02956 2.03300 2.06704 2.11504 2.14960 2.16750 2.20194 2.21405 2.22427 2.23011 2.26445 2.27566 2.28825 2.30749 2.34345 2.35005 2.38624 2.40774 2.41976 2.43192 2.47717 2.49699 2.50987 2.53344 2.54175 2.64397 2.64751 2.65671 2.67641 2.69333 2.70559 2.72518 2.74318 2.76502 2.78476 2.80090 2.82922 2.85091 2.91221 3.03836 3.05876 3.06989 3.10038 3.10297 3.11371 3.11491 3.12631 3.13123 3.14066 3.15387 3.15554 3.16761 3.17970 3.20343 3.21079 3.22012 3.27665 3.28629 3.29266 3.30236 3.30924 3.32952 3.33921 3.35879 3.36128 3.49296 3.56898 3.66116 3.68512 3.68805 3.71074 3.71168 3.73821 3.75486 3.78923 3.81543 3.82049 3.83863 3.84354 3.84596 3.86273 3.87153 3.87977 3.88891 3.90185 3.90775 3.91581 3.92311 3.93139 3.94004 3.94734 3.97817 3.98015 4.09878 4.24713 4.26193 4.37580 4.65471 4.71113 4.96979 4.98296 4.99047 5.00333 5.01499 5.02518 5.03685 5.10954 5.16640 5.30712 5.36038 5.38055 5.39390 5.41915 5.42170 5.45262 5.49263 5.57241 5.62943 5.64363 5.65063 5.66829 5.68082 5.69576 5.72732 5.73471 5.79855 6.34141 6.38520 6.41288 6.43209 6.50072 6.53823 6.58132 6.65922 6.69754 14.57423 49.87918 49.88574 49.88905 49.89765 49.91436 49.92558 49.93772 49.95237 49.97262 66.84141 66.85037 66.87676 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 0.810063 -0.358801 -0.368760 -0.379757 0.300485 0.358365 0.350882 0.506417 0.268792 0.451767 0.294789 0.294320 0.316623 0.359026 0.342604 0.280458 0.288062 0.421628 0.482008 0.515799 0.303413 0.357460 -0.751722 -0.745330 -0.606310 -0.699080 -0.627288 -0.595733 -0.719883 -0.738822 -0.711477 -0.00000 7.17081871e-01 -1.29316017e-01 1.26836113e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8226 -0.3287 3.2239 3.7180 -83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542 -5.1945 -11.9589 17.1534 2.2214 2.1108 -12.1542 43.2157 -22.4829 12.1597 14.3482 -1.9573 21.2379 -17.5790 -7.2051 -1.4485 -26.3041 -1646.7911 -1434.1164 -826.2114 27.4075 85.7750 18.7434 -94.8279 -29.4570 -63.0598 -502.2245 -289.2098 -347.6322 -50.9442 -33.9563 18.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.99399 5.75E-9 1.002E-5 10.0691669,-12.3707961,2.3016292,1.3964878,8.8861897,2.0915452 C01[X(B1F3H18O9)] 1.4498707 0.1716922 0.0898094 -0.000043256 -0.000006406 -0.000025623 0.000014154 -0.000016249 0.000007543 0.000002127 0.000002384 0.000012798 -0.000002610 0.000012064 -0.000001015 -0.000000827 -0.000002500 -0.000003707 0.000007374 0.000030321 -0.000005335 0.000001100 -0.000003058 0.000001967 0.000004568 0.000009767 -0.000005403 -0.000001850 -0.000006524 -0.000001317 0.000000079 0.000006583 0.000002068 0.000014291 -0.000015462 -0.000001001 -0.000002608 0.000002498 -0.000004988 -0.000008192 -0.000012044 -0.000000961 -0.000000794 0.000004366 0.000006502 -0.000002378 0.000003869 -0.000003989 -0.000006028 -0.000007122 0.000004241 -0.000000232 0.000004096 -0.000001027 -0.000005685 0.000004706 -0.000002986 0.000001366 0.000002970 0.000000100 0.000000109 -0.000005560 -0.000010507 0.000007638 -0.000001439 -0.000005919 0.000003019 -0.000002288 -0.000012627 0.000018920 0.000012807 0.000007171 -0.000003412 -0.000030738 0.000003933 -0.000004223 0.000016378 -0.000000510 0.000004458 -0.000007528 0.000003754 0.000010688 0.000011398 -0.000004438 0.000003495 -0.000001325 -0.000004373 0.000000449 0.000004181 0.000008403 -0.000001365 -0.000005217 0.000012655 -0.000010375 -0.000004927 0.000024589 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:.1609,-1.3507,.9416;-.3864,-.4205,.0496;-.6632,-1.4664,2.0893;.2772,-2.613,.3215;1.8962,-1.3871,1.9934;-.7567,2.1541,1.2378;2.3437,-.658,-.2345;-1.3319,2.0696,-.6255;-3.6321,-.334,1.4435;-2.1752,1.5143,1.1717;-2.2151,-.5269,2.0213;3.5364,-.6835,-1.2487;1.5627,2.2564,-.1792;2.0084,1.3093,-1.3082;1.2925,-1.4452,-2.1809;.2802,-2.4247,-1.6113;-1.6316,-.1532,-3.765;-.7474,-.8578,-2.67;.0481,2.0927,-1.5218;-1.1925,1.1515,-2.0678;1.4742,2.2494,2.4131;1.2585,.8974,1.6517;1.4958,-.8296,1.3183;-1.6222,2.2388,.7965;-2.9339,.1224,1.9223;2.6092,-.4421,-1.1592;1.5632,2.1645,-1.1503;.4976,-1.9487,-2.4286;-1.4457,-.1633,-2.8218;-.9666,2.0346,-1.6101;1.0889,1.8681,1.6182; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 9-agua-BF3/ CONF27 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:.1609,-1.3507,.9416;-.3864,-.4205,.0496;-.6632,-1.4664,2.0893;.2772,-2.613,.3215;1.8962,-1.3871,1.9934;-.7567,2.1541,1.2378;2.3437,-.658,-.2345;-1.3319,2.0696,-.6255;-3.6321,-.334,1.4435;-2.1752,1.5143,1.1717;-2.2151,-.5269,2.0213;3.5364,-.6835,-1.2487;1.5627,2.2564,-.1792;2.0084,1.3094,-1.3082;1.2925,-1.4452,-2.1809;.2802,-2.4247,-1.6113;-1.6316,-.1532,-3.765;-.7474,-.8578,-2.67;.0481,2.0927,-1.5217;-1.1925,1.1515,-2.0678;1.4742,2.2494,2.4131;1.2585,.8974,1.6517;1.4958,-.8296,1.3183;-1.6222,2.2388,.7965;-2.9339,.1224,1.9223;2.6092,-.4421,-1.1592;1.5632,2.1645,-1.1503;.4976,-1.9487,-2.4286;-1.4457,-.1633,-2.8218;-.9666,2.0346,-1.6101;1.0889,1.8681,1.6182; Optimization 9-agua-BF3/ CONF27 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/CONF27/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 R34 1 1 1 1 3 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 2 3 4 23 11 23 24 31 23 26 24 30 25 24 25 25 26 27 31 26 27 26 28 28 29 28 29 27 30 29 30 31 23 31 1.4001 1.4177 1.4112 1.4817 1.8154 0.9628 0.9752 1.906 1.7775 0.986 1.4612 1.0508 0.9618 0.9857 1.7539 0.9737 0.9623 0.9754 1.899 1.8576 0.977 1.9452 0.973 0.9704 0.9615 1.6729 0.9965 1.5616 1.0201 1.5367 1.02 0.9621 1.7748 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 24 27 26 26 1 1 1 5 5 7 6 6 8 9 9 10 7 7 7 12 12 14 13 13 14 15 15 16 17 17 18 8 8 19 6 6 6 13 13 21 1 1 1 1 1 1 3 6 13 14 15 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 11 31 31 27 28 5 7 22 7 22 22 8 10 10 10 11 11 12 14 15 14 15 15 14 19 19 16 18 18 18 20 20 19 20 20 13 21 22 21 22 22 110.0478 110.2754 106.2904 109.3054 110.2793 110.6109 115.1094 164.3116 157.3961 163.6845 162.4706 110.4466 103.9858 105.6331 118.0414 119.1622 97.6978 104.717 105.1757 113.3785 118.53 105.6731 104.6767 106.9571 101.2175 101.391 122.7279 118.2974 103.0161 104.0957 103.9292 111.3139 102.8517 107.8969 105.9434 106.9936 120.2786 113.9646 105.2329 111.8546 107.9663 91.2601 119.5482 108.7252 126.9473 100.9837 107.0555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 23 24 24 3 28 27 29 23 23 24 24 3 28 27 29 23 7 8 10 11 18 19 20 22 7 8 10 11 18 19 20 22 26 30 25 25 29 30 30 31 26 30 25 25 29 30 30 31 8 1 1 6 2 1 1 9 8 1 1 6 2 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.8402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0474 172.6877 168.56 179.7147 174.4668 181.0436 177.5007 182.2971 190.2112 175.4405 179.0184 176.3667 173.1199 176.0262 192.7536 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 4 23 2 2 2 3 3 3 4 4 4 1 1 31 31 24 24 24 1 1 1 5 5 5 22 22 22 1 1 1 5 5 5 7 7 7 6 6 8 8 6 6 10 10 31 31 27 27 27 27 27 27 26 26 28 28 28 26 26 13 13 14 14 15 15 16 16 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 27 27 27 27 28 28 28 28 29 29 29 29 3 3 3 23 23 23 23 23 23 23 23 23 25 25 24 24 31 31 31 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 25 25 25 25 30 30 30 30 27 27 31 31 31 26 26 26 27 27 26 26 26 28 28 30 30 30 30 29 29 29 29 30 30 30 30 11 11 11 5 7 22 5 7 22 5 7 22 9 10 8 10 13 21 22 12 14 15 12 14 15 12 14 15 6 13 21 6 13 21 6 13 21 9 11 9 11 19 20 19 20 14 19 6 21 22 7 12 15 13 19 7 12 14 16 18 8 20 8 20 17 20 17 20 8 19 8 19 5.0944 -116.1503 122.0415 175.032 -57.3855 44.915 55.7751 -176.6424 -74.3419 -65.2571 62.3254 164.6259 84.9581 -39.2519 -6.038 113.7195 24.5685 159.2834 -77.4767 -139.8519 90.3532 -13.3687 -16.6432 -146.4381 109.84 113.1892 -16.6057 -120.3276 -0.1744 -92.4573 133.7678 -126.812 140.9051 7.1302 105.3261 13.0431 -120.7318 -150.9576 -34.5426 -39.85 76.565 -10.19 105.6833 -123.8184 -7.9451 -68.4154 48.2253 -57.8585 172.8132 51.4933 -12.1947 -130.9392 92.431 34.4855 -76.8846 16.726 133.2367 -87.7662 -31.6901 80.01 -2.5199 -120.2787 107.4816 -10.2771 110.3442 -23.7487 -140.2199 85.6872 144.9892 -99.6728 -87.4479 27.8901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00031 0.00041 0.00056 0.00081 0.00173 0.00198 0.00222 0.00280 0.00300 0.00434 0.00461 0.00490 0.00544 0.00627 0.00645 0.00743 0.00836 0.00846 0.00904 0.01018 0.01043 0.01109 0.01147 0.01195 0.01291 0.01322 0.01427 0.01451 0.01490 0.01638 0.01640 0.01733 0.01790 0.01813 0.01859 0.02089 0.02138 0.02328 0.02436 0.02531 0.02574 0.02801 0.02913 0.03007 0.03283 0.03425 0.03578 0.04055 0.04242 0.04956 0.05168 0.05832 0.05995 0.06445 0.06605 0.06782 0.07097 0.07407 0.07869 0.08792 0.13057 0.13849 0.16213 0.20134 0.24757 0.26864 0.27905 0.30585 0.31843 0.35436 0.38860 0.39647 0.41744 0.44581 0.45294 0.45819 0.46919 0.47513 0.49049 0.49196 0.50520 0.53519 0.53940 0.53998 0.54108 0.54207 Angle between quadratic step and forces= 79.24 degrees. 1 2 3 0.00049913 0.00000148 0.00000000 0.00000413 0.00000070 0.00000070 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 R34 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 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64585 2.67900 2.66684 2.80000 3.43058 1.81941 1.84284 3.60180 3.35896 1.86332 2.76120 1.98567 1.81757 1.86270 3.31440 1.84002 1.81841 1.84315 3.58857 3.51040 1.84625 3.67584 1.83862 1.83383 1.81689 3.16128 1.88309 2.95104 1.92777 2.90389 1.92747 1.81814 3.35387 1.86322 1.92070 1.92467 1.85512 1.90774 1.92474 1.93052 2.00904 2.86778 2.74708 2.85683 2.83565 1.92766 1.81489 1.84365 2.06021 2.07977 1.70515 1.82766 1.83566 1.97883 2.06874 1.84434 1.82695 1.86675 1.76658 1.76961 2.14201 2.06468 1.79797 1.81681 1.81391 1.94279 1.79510 1.88316 1.84906 1.86739 2.09926 1.98906 1.83666 1.95223 1.88437 1.59279 2.08651 1.89761 2.21565 1.76250 1.86847 2.89446 3.14242 3.01397 2.94193 3.13661 3.04502 3.15981 3.09797 3.18168 3.31981 3.06201 3.12446 3.07818 3.02151 3.07224 3.36419 0.08891 -2.02720 2.13003 3.05489 -1.00157 0.78392 0.97346 -3.08299 -1.29751 -1.13895 1.08778 2.87326 1.48280 -0.68507 -0.10538 1.98478 0.42880 2.78002 -1.35222 -2.44088 1.57696 -0.23333 -0.29048 -2.55583 1.91707 1.97552 -0.28982 -2.10011 -0.00304 -1.61368 2.33469 -2.21329 2.45926 0.12445 1.83829 0.22765 -2.10717 -2.63471 -0.60288 -0.69551 1.33631 -0.17785 1.84452 -2.16104 -0.13867 -1.19407 0.84169 -1.00982 3.01616 0.89873 -0.21284 -2.28532 1.61323 0.60189 -1.34189 0.29192 2.32542 -1.53181 -0.55310 1.39644 -0.04398 -2.09926 1.87591 -0.17937 1.92587 -0.41449 -2.44730 1.49552 2.53054 -1.73962 -1.52625 0.48677 -0.00002 0.00000 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1.92567 -0.41433 -2.44751 1.49568 2.53038 -1.73953 -1.52652 0.48676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003112 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.654903e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1123.1421473419 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) -0.0351780502 0.000000 1.400124 0.000000 1.417665 2.308894 0.000000 1.411229 2.306802 2.307421 0.000000 2.029550 3.150099 2.562420 2.630486 0.000000 3.634935 2.859649 3.720395 4.963226 4.488706 0.000000 2.574471 2.755146 3.885265 2.898646 2.386517 4.437112 0.000000 4.047476 2.747773 4.507802 5.041096 5.406278 1.951916 4.593778 0.000000 3.958838 3.533450 3.242523 4.662121 5.654549 3.808019 6.215447 3.917778 0.000000 3.703793 2.864013 3.465888 4.875618 5.066495 1.557516 5.207407 2.061456 2.369112 0.000000 2.736716 2.691319 1.815385 3.667792 4.200397 3.150892 5.088100 3.811452 1.542457 2.211254 0.000000 4.078784 4.140386 5.421410 4.100140 3.700904 5.715318 1.565775 5.627403 7.665342 6.581091 6.617913 0.000000 4.028924 3.319241 4.894894 5.061094 4.255183 2.719952 3.017719 2.934767 6.027429 4.043250 5.182728 3.698919 0.000000 3.943416 3.251338 5.136646 4.586756 4.264252 3.852450 2.266197 3.493098 6.487544 4.867716 5.682886 2.511886 1.539475 0.000000 3.322563 2.973829 4.696801 2.942244 4.218170 5.370445 2.348096 4.654073 6.214727 5.658953 5.550236 2.546422 4.216844 2.976931 0.000000 2.772219 2.686956 3.937424 1.942013 4.084389 5.491634 3.045505 4.875386 5.386066 5.412060 4.798408 3.710199 5.060469 4.125756 1.519339 0.000000 5.176802 4.021588 6.077480 5.137558 6.864986 5.578272 5.340728 3.858344 5.582401 5.239025 5.827687 5.772463 5.372864 4.628749 3.567824 3.667938 0.000000 3.756544 2.778082 4.798830 3.616619 5.386720 4.933845 3.940473 3.618189 5.051415 4.735461 4.926693 4.516802 4.608611 3.761160 2.178425 2.152232 1.573981 0.000000 4.235268 2.995689 5.119836 5.059063 5.280245 2.875163 3.807035 1.645622 5.312760 3.540106 4.953515 4.466547 2.030590 2.121863 3.807897 4.524271 3.591317 3.264520 0.000000 4.141115 2.757593 4.941164 4.694743 5.698945 3.481668 4.374959 1.715344 4.526348 3.404690 4.536918 5.138101 3.518302 3.293599 3.595962 3.894457 2.185321 2.144361 1.650128 0.000000 4.104927 4.022010 4.298827 5.426837 3.684845 2.523320 4.027247 4.140003 5.804169 3.924186 4.633727 5.124794 2.593885 3.875178 5.898164 6.282417 7.320360 6.358360 4.188261 5.328683 0.000000 2.600496 2.647505 3.077597 3.880091 2.396276 2.410710 2.674783 3.642765 5.047555 3.521523 3.772353 4.012495 2.300386 3.081035 4.491951 4.758183 6.228728 5.077557 3.600640 4.461645 1.566612 0.000000 1.481694 2.306428 2.379344 2.378894 0.962790 3.739309 1.777486 4.492131 5.153351 4.357922 3.789003 3.282468 3.430789 3.425782 3.558720 3.550265 6.006512 4.575948 4.324514 4.755734 3.267923 1.774790 0.000000 4.010558 3.026074 4.039725 5.231961 5.192172 0.975189 5.018248 1.461164 3.328359 0.985696 3.082318 6.271617 3.331042 4.298219 5.561678 5.582587 5.150630 4.729813 2.860991 3.093698 3.492973 3.290744 4.405576 0.000000 3.565007 3.208035 2.776372 4.511756 5.060979 3.055533 5.754488 3.584534 0.961816 1.753904 0.973697 7.250438 5.402745 6.022544 6.095549 5.413397 5.840970 5.179819 4.963395 4.473490 4.918931 4.271982 4.570928 2.732598 0.000000 3.351582 3.230351 4.723416 3.513370 3.367590 4.880073 0.986024 4.703771 6.763121 5.670205 5.778978 0.962264 3.055731 1.857624 1.945172 3.091742 4.985783 3.704334 3.621606 4.221098 4.614577 3.394097 2.743677 5.377412 6.367102 0.000000 4.324207 3.452959 5.351162 5.161882 4.754747 3.329364 3.068312 2.943760 6.321493 4.448572 5.619392 3.466190 0.975354 0.976994 3.763766 4.787442 4.734490 4.096742 1.561624 3.075965 3.565503 3.090208 3.881096 3.733851 5.816705 2.808715 0.000000 3.439351 3.042716 4.689525 2.837788 4.671798 5.643466 3.144577 4.769162 5.886862 5.665578 5.402055 3.496694 4.886418 3.762063 0.972957 0.970423 3.089328 1.672880 4.166255 3.549394 6.482279 5.032664 4.035793 5.694749 5.915642 2.887855 4.437166 0.000000 4.260724 3.071295 5.140928 4.341643 5.987667 4.724945 4.615065 3.134032 4.796039 4.392555 4.917290 5.250346 4.678514 4.048564 3.090587 3.091625 0.961456 0.996490 3.001826 1.536673 6.461484 5.333798 5.122133 4.346618 4.980173 4.391326 4.155240 2.668129 0.000000 4.386610 3.019745 5.102422 5.184470 5.734889 2.858143 4.483377 1.050772 4.694684 3.077372 4.615980 5.272108 2.914426 3.076984 4.187894 4.630355 3.142017 3.088320 1.020131 1.019976 4.710598 4.108953 4.779364 2.502649 4.472637 4.373034 2.574465 4.322131 2.555093 0.000000 3.417502 3.142450 3.796090 4.735038 3.374678 1.905988 3.374615 3.306862 5.212300 3.313457 4.100552 4.551902 1.898989 3.117910 5.045081 5.432488 6.361302 5.402953 3.315614 4.393740 0.962118 0.985973 2.744621 2.857044 4.395770 3.919507 2.824410 5.594130 5.501306 3.830791 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:-.1964,-1.6784,.0284;-.1543,-.3537,-.4232;-1.4918,-2.2188,-.1707;.7483,-2.4625,-.6674;.0373,-2.5106,1.8647;-2.1012,1.3048,.856;1.7182,-.8486,1.5364;-1.0176,2.2546,-.4607;-3.1036,-.4594,-2.3663;-2.664,1.0186,-.5678;-2.6496,-1.1377,-1.0575;3.1741,-.5538,2.0313;.2662,1.7303,2.1258;1.6776,1.4164,1.5972;2.8188,-.3802,-.4842;2.1293,-1.3377,-1.4414;1.88,1.9765,-2.9931;1.8078,.6889,-2.0906;.443,2.5022,.2559;.4403,2.1705,-1.3605;-1.7156,.4443,3.1965;-.8285,-.2928,2.1363;.1253,-1.635,1.4741;-2.3017,1.7351,.0041;-3.2058,-.4208,-1.4108;2.4906,-.2453,1.4283;1.0207,2.1368,1.66;2.7082,-.5589,-1.4342;1.2879,1.4674,-2.4322;-.0602,2.6583,-.6176;-1.221,.5776,2.3822; 0.4841013 0.4622395 0.4003498 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= 1.08D-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 -1012.99398996823 -1012.99398997 1 1.009879194342e+03 -4.648849790661e+03 1.502869637059e+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 83.71% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.41D+01 1.08D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.21D+00 1.80D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.17D-02 1.32D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.66D-07 3.02D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.78D-10 1.60D-06. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-13 3.86D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.63D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.401 -0.488 90.437 0.073 -1.282 93.636 110.684 -0.088 109.197 -0.596 -2.604 112.031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20468S Fri Mar 15 00:24:08 2024 -24.64223 -24.63783 -24.63661 -19.17497 -19.16000 -19.15952 -19.14311 -19.14010 -19.13871 -19.13323 -19.13004 -19.12446 -6.85533 -1.19672 -1.15356 -1.15132 -1.08197 -1.05269 -1.04759 -1.03178 -1.02895 -1.02600 -1.02022 -1.01316 -1.01027 -0.58926 -0.58540 -0.57407 -0.57286 -0.57154 -0.55296 -0.54908 -0.54789 -0.54119 -0.53481 -0.52381 -0.49993 -0.49590 -0.45861 -0.45023 -0.43595 -0.43395 -0.42779 -0.41516 -0.41287 -0.40791 -0.40512 -0.39408 -0.38835 -0.38236 -0.37967 -0.36715 -0.36618 -0.35431 -0.35132 -0.34113 -0.33789 -0.33696 -0.33241 -0.32370 -0.32120 -0.02804 0.00508 0.00950 0.01856 0.03407 0.05577 0.06674 0.07225 0.08413 0.08791 0.10280 0.10480 0.11373 0.12271 0.12698 0.13517 0.13714 0.14459 0.15052 0.15481 0.15831 0.16600 0.16910 0.17601 0.17886 0.18333 0.19369 0.19763 0.20038 0.20970 0.21375 0.21878 0.22365 0.22879 0.23359 0.23486 0.23598 0.24257 0.24681 0.25207 0.25749 0.25859 0.26274 0.27310 0.27867 0.28600 0.28810 0.29753 0.30043 0.30465 0.30642 0.31329 0.31725 0.32284 0.32747 0.33812 0.34861 0.35441 0.35837 0.37293 0.38570 0.40431 0.41738 0.43070 0.43617 0.44984 0.45155 0.46188 0.47377 0.48073 0.49280 0.49575 0.50797 0.51494 0.51832 0.52726 0.53120 0.53996 0.55597 0.56683 0.57330 0.58094 0.58486 0.59211 0.59466 0.59848 0.61952 0.62553 0.63378 0.63691 0.64278 0.65271 0.66408 0.67030 0.68509 0.77831 0.92442 0.93911 0.95137 0.95807 0.97129 0.98131 0.98765 0.98995 0.99723 1.01598 1.01832 1.02244 1.02923 1.03949 1.04361 1.04749 1.05525 1.06347 1.06723 1.07053 1.07855 1.08982 1.10068 1.11427 1.12344 1.12493 1.14133 1.16029 1.18844 1.22359 1.23637 1.24641 1.26389 1.27078 1.27946 1.28181 1.28909 1.30668 1.31581 1.33285 1.34182 1.35351 1.35454 1.36467 1.37819 1.39175 1.39669 1.40407 1.41687 1.42515 1.42929 1.44202 1.44451 1.46482 1.46931 1.49270 1.49829 1.50181 1.52013 1.52996 1.53427 1.53676 1.57080 1.58568 1.59397 1.60071 1.60309 1.62641 1.63904 1.64578 1.67219 1.68053 1.69066 1.69770 1.71697 1.73789 1.76122 1.76945 1.78989 1.79272 1.81081 1.82370 1.84191 1.85909 1.90783 1.97172 1.99939 2.01225 2.01684 2.02956 2.03300 2.06704 2.11504 2.14960 2.16750 2.20194 2.21405 2.22427 2.23011 2.26445 2.27566 2.28825 2.30749 2.34345 2.35005 2.38624 2.40774 2.41976 2.43192 2.47717 2.49699 2.50987 2.53344 2.54175 2.64397 2.64751 2.65671 2.67641 2.69333 2.70559 2.72518 2.74318 2.76502 2.78476 2.80090 2.82922 2.85091 2.91221 3.03836 3.05876 3.06989 3.10038 3.10297 3.11371 3.11491 3.12631 3.13123 3.14066 3.15387 3.15554 3.16761 3.17970 3.20343 3.21079 3.22012 3.27665 3.28629 3.29266 3.30236 3.30924 3.32952 3.33921 3.35879 3.36128 3.49296 3.56898 3.66116 3.68512 3.68805 3.71074 3.71168 3.73821 3.75486 3.78923 3.81543 3.82049 3.83863 3.84354 3.84596 3.86273 3.87153 3.87977 3.88891 3.90185 3.90775 3.91581 3.92311 3.93139 3.94004 3.94734 3.97817 3.98015 4.09878 4.24713 4.26193 4.37580 4.65471 4.71113 4.96979 4.98296 4.99047 5.00333 5.01499 5.02518 5.03685 5.10954 5.16640 5.30712 5.36038 5.38055 5.39390 5.41915 5.42170 5.45262 5.49263 5.57241 5.62943 5.64363 5.65063 5.66829 5.68082 5.69576 5.72732 5.73471 5.79855 6.34141 6.38520 6.41288 6.43209 6.50072 6.53823 6.58132 6.65922 6.69754 14.57423 49.87918 49.88574 49.88905 49.89765 49.91436 49.92558 49.93772 49.95237 49.97262 66.84141 66.85037 66.87676 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 0.810063 -0.358801 -0.368760 -0.379757 0.300485 0.358365 0.350882 0.506417 0.268792 0.451767 0.294789 0.294320 0.316623 0.359026 0.342604 0.280458 0.288062 0.421628 0.482008 0.515799 0.303413 0.357460 -0.751722 -0.745330 -0.606310 -0.699080 -0.627288 -0.595733 -0.719883 -0.738822 -0.711477 -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 0.810063 -0.358801 -0.368760 -0.379757 -0.451237 0.064803 -0.042729 -0.053878 0.048360 0.027329 -0.010192 0.765402 -0.050604 0.00000 7.17082117e-01 -1.29316256e-01 1.26836143e+00 9.54013798e+01 -4.87565258e-01 9.04374039e+01 7.33352763e-02 -1.28196163e+00 9.36355348e+01 -2.8928 0.0006 0.0009 0.0010 1.8659 2.7053 30.0054 55.9783 60.3936 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 29.9976 55.9777 60.3932 67.8796 72.6057 79.7536 87.8604 101.2137 102.4876 110.1247 140.7829 151.2481 161.2868 164.1285 184.1533 188.4635 201.9558 214.6021 221.5971 232.0396 240.3184 261.2792 297.3909 319.4189 331.4153 334.3010 338.7999 359.7610 363.0114 382.6995 392.4263 404.8994 435.3847 475.6993 484.8610 490.1576 502.5521 543.8090 559.8730 569.9787 594.1443 615.7504 682.1841 701.5069 741.4943 747.8819 769.2998 796.7832 814.5560 837.2947 858.6036 932.0458 958.9699 988.3134 1006.1780 1020.1393 1044.9971 1075.0787 1179.6688 1370.2610 1644.4229 1651.8494 1655.6395 1662.3026 1707.6063 1708.5759 1735.8758 1757.4356 1863.0678 2308.1493 2738.5382 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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:.1609,-1.3507,.9416;-.3864,-.4205,.0496;-.6632,-1.4664,2.0893;.2772,-2.613,.3215;1.8962,-1.3871,1.9934;-.7567,2.1541,1.2378;2.3437,-.658,-.2345;-1.3319,2.0696,-.6255;-3.6321,-.334,1.4435;-2.1752,1.5143,1.1717;-2.2151,-.5269,2.0213;3.5364,-.6835,-1.2487;1.5627,2.2564,-.1792;2.0084,1.3094,-1.3082;1.2925,-1.4452,-2.1809;.2802,-2.4247,-1.6113;-1.6316,-.1532,-3.765;-.7474,-.8578,-2.67;.0481,2.0927,-1.5217;-1.1925,1.1515,-2.0678;1.4742,2.2494,2.4131;1.2585,.8974,1.6517;1.4958,-.8296,1.3183;-1.6222,2.2388,.7965;-2.9339,.1224,1.9223;2.6092,-.4421,-1.1592;1.5632,2.1645,-1.1503;.4976,-1.9487,-2.4286;-1.4457,-.1633,-2.8218;-.9666,2.0346,-1.6101;1.0889,1.8681,1.6182; 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/ CONF27 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 1123.1421473419 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) -0.0351780502 0.000000 1.400124 0.000000 1.417665 2.308894 0.000000 1.411229 2.306802 2.307421 0.000000 2.029550 3.150099 2.562420 2.630486 0.000000 3.634935 2.859649 3.720395 4.963226 4.488706 0.000000 2.574471 2.755146 3.885265 2.898646 2.386517 4.437112 0.000000 4.047476 2.747773 4.507802 5.041096 5.406278 1.951916 4.593778 0.000000 3.958838 3.533450 3.242523 4.662121 5.654549 3.808019 6.215447 3.917778 0.000000 3.703793 2.864013 3.465888 4.875618 5.066495 1.557516 5.207407 2.061456 2.369112 0.000000 2.736716 2.691319 1.815385 3.667792 4.200397 3.150892 5.088100 3.811452 1.542457 2.211254 0.000000 4.078784 4.140386 5.421410 4.100140 3.700904 5.715318 1.565775 5.627403 7.665342 6.581091 6.617913 0.000000 4.028924 3.319241 4.894894 5.061094 4.255183 2.719952 3.017719 2.934767 6.027429 4.043250 5.182728 3.698919 0.000000 3.943416 3.251338 5.136646 4.586756 4.264252 3.852450 2.266197 3.493098 6.487544 4.867716 5.682886 2.511886 1.539475 0.000000 3.322563 2.973829 4.696801 2.942244 4.218170 5.370445 2.348096 4.654073 6.214727 5.658953 5.550236 2.546422 4.216844 2.976931 0.000000 2.772219 2.686956 3.937424 1.942013 4.084389 5.491634 3.045505 4.875386 5.386066 5.412060 4.798408 3.710199 5.060469 4.125756 1.519339 0.000000 5.176802 4.021588 6.077480 5.137558 6.864986 5.578272 5.340728 3.858344 5.582401 5.239025 5.827687 5.772463 5.372864 4.628749 3.567824 3.667938 0.000000 3.756544 2.778082 4.798830 3.616619 5.386720 4.933845 3.940473 3.618189 5.051415 4.735461 4.926693 4.516802 4.608611 3.761160 2.178425 2.152232 1.573981 0.000000 4.235268 2.995689 5.119836 5.059063 5.280245 2.875163 3.807035 1.645622 5.312760 3.540106 4.953515 4.466547 2.030590 2.121863 3.807897 4.524271 3.591317 3.264520 0.000000 4.141115 2.757593 4.941164 4.694743 5.698945 3.481668 4.374959 1.715344 4.526348 3.404690 4.536918 5.138101 3.518302 3.293599 3.595962 3.894457 2.185321 2.144361 1.650128 0.000000 4.104927 4.022010 4.298827 5.426837 3.684845 2.523320 4.027247 4.140003 5.804169 3.924186 4.633727 5.124794 2.593885 3.875178 5.898164 6.282417 7.320360 6.358360 4.188261 5.328683 0.000000 2.600496 2.647505 3.077597 3.880091 2.396276 2.410710 2.674783 3.642765 5.047555 3.521523 3.772353 4.012495 2.300386 3.081035 4.491951 4.758183 6.228728 5.077557 3.600640 4.461645 1.566612 0.000000 1.481694 2.306428 2.379344 2.378894 0.962790 3.739309 1.777486 4.492131 5.153351 4.357922 3.789003 3.282468 3.430789 3.425782 3.558720 3.550265 6.006512 4.575948 4.324514 4.755734 3.267923 1.774790 0.000000 4.010558 3.026074 4.039725 5.231961 5.192172 0.975189 5.018248 1.461164 3.328359 0.985696 3.082318 6.271617 3.331042 4.298219 5.561678 5.582587 5.150630 4.729813 2.860991 3.093698 3.492973 3.290744 4.405576 0.000000 3.565007 3.208035 2.776372 4.511756 5.060979 3.055533 5.754488 3.584534 0.961816 1.753904 0.973697 7.250438 5.402745 6.022544 6.095549 5.413397 5.840970 5.179819 4.963395 4.473490 4.918931 4.271982 4.570928 2.732598 0.000000 3.351582 3.230351 4.723416 3.513370 3.367590 4.880073 0.986024 4.703771 6.763121 5.670205 5.778978 0.962264 3.055731 1.857624 1.945172 3.091742 4.985783 3.704334 3.621606 4.221098 4.614577 3.394097 2.743677 5.377412 6.367102 0.000000 4.324207 3.452959 5.351162 5.161882 4.754747 3.329364 3.068312 2.943760 6.321493 4.448572 5.619392 3.466190 0.975354 0.976994 3.763766 4.787442 4.734490 4.096742 1.561624 3.075965 3.565503 3.090208 3.881096 3.733851 5.816705 2.808715 0.000000 3.439351 3.042716 4.689525 2.837788 4.671798 5.643466 3.144577 4.769162 5.886862 5.665578 5.402055 3.496694 4.886418 3.762063 0.972957 0.970423 3.089328 1.672880 4.166255 3.549394 6.482279 5.032664 4.035793 5.694749 5.915642 2.887855 4.437166 0.000000 4.260724 3.071295 5.140928 4.341643 5.987667 4.724945 4.615065 3.134032 4.796039 4.392555 4.917290 5.250346 4.678514 4.048564 3.090587 3.091625 0.961456 0.996490 3.001826 1.536673 6.461484 5.333798 5.122133 4.346618 4.980173 4.391326 4.155240 2.668129 0.000000 4.386610 3.019745 5.102422 5.184470 5.734889 2.858143 4.483377 1.050772 4.694684 3.077372 4.615980 5.272108 2.914426 3.076984 4.187894 4.630355 3.142017 3.088320 1.020131 1.019976 4.710598 4.108953 4.779364 2.502649 4.472637 4.373034 2.574465 4.322131 2.555093 0.000000 3.417502 3.142450 3.796090 4.735038 3.374678 1.905988 3.374615 3.306862 5.212300 3.313457 4.100552 4.551902 1.898989 3.117910 5.045081 5.432488 6.361302 5.402953 3.315614 4.393740 0.962118 0.985973 2.744621 2.857044 4.395770 3.919507 2.824410 5.594130 5.501306 3.830791 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:-.1964,-1.6784,.0284;-.1543,-.3537,-.4232;-1.4918,-2.2188,-.1707;.7483,-2.4625,-.6674;.0373,-2.5106,1.8647;-2.1012,1.3048,.856;1.7182,-.8486,1.5364;-1.0176,2.2546,-.4607;-3.1036,-.4594,-2.3663;-2.664,1.0186,-.5678;-2.6496,-1.1377,-1.0575;3.1741,-.5538,2.0313;.2662,1.7303,2.1258;1.6776,1.4164,1.5972;2.8188,-.3802,-.4842;2.1293,-1.3377,-1.4414;1.88,1.9765,-2.9931;1.8078,.6889,-2.0906;.443,2.5022,.2559;.4403,2.1705,-1.3605;-1.7156,.4443,3.1965;-.8285,-.2928,2.1363;.1253,-1.635,1.4741;-2.3017,1.7351,.0041;-3.2058,-.4208,-1.4108;2.4906,-.2453,1.4283;1.0207,2.1368,1.66;2.7082,-.5589,-1.4342;1.2879,1.4674,-2.4322;-.0602,2.6583,-.6176;-1.221,.5776,2.3822; 0.4841013 0.4622395 0.4003498 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= 1.08D-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 -1012.99398996829 -1012.99398997 1 1.009879186945e+03 -4.648849789602e+03 1.502869643397e+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. PT176.900S Fri Mar 15 00:24:31 2024 -24.64223 -24.63783 -24.63661 -19.17497 -19.16000 -19.15952 -19.14311 -19.14009 -19.13871 -19.13323 -19.13004 -19.12446 -6.85533 -1.19672 -1.15356 -1.15132 -1.08197 -1.05269 -1.04759 -1.03178 -1.02895 -1.02600 -1.02022 -1.01316 -1.01027 -0.58926 -0.58540 -0.57407 -0.57286 -0.57154 -0.55296 -0.54908 -0.54789 -0.54119 -0.53481 -0.52381 -0.49993 -0.49590 -0.45861 -0.45023 -0.43595 -0.43395 -0.42779 -0.41516 -0.41287 -0.40791 -0.40512 -0.39408 -0.38835 -0.38236 -0.37967 -0.36715 -0.36618 -0.35431 -0.35132 -0.34113 -0.33789 -0.33696 -0.33241 -0.32370 -0.32120 -0.02804 0.00508 0.00950 0.01856 0.03407 0.05577 0.06674 0.07225 0.08413 0.08791 0.10280 0.10480 0.11373 0.12271 0.12698 0.13517 0.13714 0.14459 0.15052 0.15481 0.15831 0.16600 0.16910 0.17601 0.17886 0.18333 0.19369 0.19763 0.20038 0.20970 0.21375 0.21878 0.22365 0.22879 0.23359 0.23486 0.23598 0.24257 0.24681 0.25207 0.25749 0.25859 0.26274 0.27310 0.27867 0.28600 0.28810 0.29753 0.30043 0.30465 0.30642 0.31329 0.31725 0.32284 0.32747 0.33812 0.34861 0.35441 0.35837 0.37293 0.38570 0.40431 0.41738 0.43070 0.43617 0.44984 0.45155 0.46188 0.47377 0.48073 0.49280 0.49575 0.50797 0.51494 0.51832 0.52726 0.53120 0.53996 0.55597 0.56683 0.57330 0.58094 0.58486 0.59211 0.59466 0.59848 0.61952 0.62553 0.63378 0.63691 0.64278 0.65271 0.66408 0.67030 0.68509 0.77831 0.92442 0.93911 0.95137 0.95807 0.97129 0.98131 0.98765 0.98995 0.99723 1.01598 1.01832 1.02244 1.02923 1.03949 1.04361 1.04749 1.05525 1.06347 1.06723 1.07053 1.07855 1.08982 1.10068 1.11427 1.12344 1.12493 1.14133 1.16029 1.18844 1.22359 1.23637 1.24641 1.26389 1.27078 1.27946 1.28181 1.28909 1.30668 1.31581 1.33285 1.34182 1.35351 1.35454 1.36467 1.37819 1.39175 1.39669 1.40407 1.41687 1.42515 1.42929 1.44202 1.44451 1.46482 1.46931 1.49270 1.49829 1.50181 1.52013 1.52996 1.53427 1.53676 1.57080 1.58568 1.59397 1.60071 1.60309 1.62641 1.63904 1.64578 1.67219 1.68053 1.69066 1.69770 1.71697 1.73789 1.76122 1.76946 1.78989 1.79272 1.81081 1.82370 1.84191 1.85909 1.90783 1.97172 1.99939 2.01225 2.01684 2.02956 2.03300 2.06704 2.11504 2.14960 2.16750 2.20194 2.21405 2.22427 2.23011 2.26445 2.27566 2.28825 2.30749 2.34345 2.35005 2.38624 2.40774 2.41976 2.43192 2.47717 2.49699 2.50987 2.53344 2.54175 2.64397 2.64751 2.65671 2.67641 2.69333 2.70559 2.72518 2.74318 2.76502 2.78476 2.80090 2.82922 2.85091 2.91221 3.03836 3.05876 3.06989 3.10038 3.10297 3.11371 3.11491 3.12631 3.13123 3.14066 3.15387 3.15554 3.16761 3.17970 3.20343 3.21079 3.22012 3.27665 3.28629 3.29266 3.30236 3.30924 3.32952 3.33921 3.35879 3.36128 3.49296 3.56898 3.66116 3.68512 3.68805 3.71074 3.71168 3.73821 3.75486 3.78923 3.81543 3.82049 3.83863 3.84354 3.84596 3.86273 3.87153 3.87977 3.88891 3.90185 3.90775 3.91581 3.92311 3.93139 3.94004 3.94734 3.97817 3.98015 4.09878 4.24713 4.26193 4.37580 4.65471 4.71113 4.96979 4.98296 4.99047 5.00333 5.01499 5.02518 5.03685 5.10954 5.16640 5.30712 5.36038 5.38055 5.39390 5.41915 5.42170 5.45262 5.49263 5.57241 5.62943 5.64363 5.65063 5.66829 5.68082 5.69576 5.72732 5.73471 5.79855 6.34141 6.38520 6.41288 6.43209 6.50072 6.53823 6.58132 6.65922 6.69754 14.57423 49.87918 49.88574 49.88905 49.89765 49.91436 49.92558 49.93772 49.95237 49.97262 66.84141 66.85037 66.87676 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 0.810063 -0.358801 -0.368760 -0.379757 0.300485 0.358365 0.350882 0.506417 0.268792 0.451767 0.294789 0.294320 0.316622 0.359026 0.342604 0.280458 0.288062 0.421628 0.482008 0.515799 0.303413 0.357460 -0.751722 -0.745330 -0.606310 -0.699080 -0.627288 -0.595733 -0.719882 -0.738822 -0.711477 -0.00000 1.8226 -0.3287 3.2239 3.7180 -83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542 -5.1945 -11.9589 17.1534 2.2214 2.1108 -12.1542 43.2157 -22.4829 12.1597 14.3482 -1.9573 21.2379 -17.5790 -7.2051 -1.4485 -26.3041 -1646.7912 -1434.1164 -826.2114 27.4075 85.7750 18.7434 -94.8279 -29.4570 -63.0598 -502.2245 -289.2098 -347.6322 -50.9442 -33.9563 18.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.99399 RMSD=1.861e-09 Dipole=1.4498708,0.1716924,0.0898092 Quadrupole=10.0691667,-12.3707955,2.3016288,1.3964884,8.8861906,2.0915443 PG=C01 [X(B1F3H18O9)] 0 0.1608633082 -1.3506625327 0.94158917 0 -0.3864100579 -0.420537218 0.0495658502 0 -0.6632063597 -1.466367144 2.0893247653 0 0.2771573744 -2.6130347274 0.3215411201 0 1.8961910361 -1.3870857567 1.9934375673 0 -0.7566883929 2.154063764 1.2378077784 0 2.3437492994 -0.6579900729 -0.2344705235 0 -1.3318943588 2.0695590958 -0.6255156189 0 -3.6321433999 -0.3340009552 1.443479326 0 -2.1751995858 1.5142850035 1.1717349895 0 -2.2150800737 -0.5268516495 2.0213316997 0 3.5363596014 -0.6835104885 -1.2487094719 0 1.5627195456 2.2563828727 -0.1792372217 0 2.0084382016 1.309349741 -1.3081507666 0 1.2924706468 -1.4452497455 -2.1809005361 0 0.2802471146 -2.4247238245 -1.6113180904 0 -1.6316407993 -0.1531572068 -3.7650218107 0 -0.7474447533 -0.8578477053 -2.6700212318 0 0.0480700181 2.0926975423 -1.5217500254 0 -1.1924711695 1.1515203379 -2.0677956636 0 1.4741602261 2.2493734032 2.4131264727 0 1.2584828475 0.8973544923 1.6516804786 0 1.4957922901 -0.8296070051 1.3182608174 0 -1.6221650672 2.2388121399 0.7964892096 0 -2.9339034825 0.122426498 1.9222534628 0 2.6091658914 -0.4421406807 -1.159244607 0 1.5631623058 2.1645196644 -1.1502557623 0 0.4976161493 -1.948744349 -2.4285785293 0 -1.4457079947 -0.163302184 -2.8217702686 0 -0.9665654317 2.0346087612 -1.610114574 0 1.0889210706 1.8680619297 1.6182279943 Gaussian 16 15-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:.1609,-1.3507,.9416;-.3864,-.4205,.0496;-.6632,-1.4664,2.0893;.2772,-2.613,.3215;1.8962,-1.3871,1.9934;-.7567,2.1541,1.2378;2.3437,-.658,-.2345;-1.3319,2.0696,-.6255;-3.6321,-.334,1.4435;-2.1752,1.5143,1.1717;-2.2151,-.5269,2.0213;3.5364,-.6835,-1.2487;1.5627,2.2564,-.1792;2.0084,1.3094,-1.3082;1.2925,-1.4452,-2.1809;.2802,-2.4247,-1.6113;-1.6316,-.1532,-3.765;-.7474,-.8578,-2.67;.0481,2.0927,-1.5217;-1.1925,1.1515,-2.0678;1.4742,2.2494,2.4131;1.2585,.8974,1.6517;1.4958,-.8296,1.3183;-1.6222,2.2388,.7965;-2.9339,.1224,1.9223;2.6092,-.4421,-1.1592;1.5632,2.1645,-1.1503;.4976,-1.9487,-2.4286;-1.4457,-.1633,-2.8218;-.9666,2.0346,-1.6101;1.0889,1.8681,1.6182; 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/ CONF27 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 1123.1421473419 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) -0.0351780502 0.000000 1.400124 0.000000 1.417665 2.308894 0.000000 1.411229 2.306802 2.307421 0.000000 2.029550 3.150099 2.562420 2.630486 0.000000 3.634935 2.859649 3.720395 4.963226 4.488706 0.000000 2.574471 2.755146 3.885265 2.898646 2.386517 4.437112 0.000000 4.047476 2.747773 4.507802 5.041096 5.406278 1.951916 4.593778 0.000000 3.958838 3.533450 3.242523 4.662121 5.654549 3.808019 6.215447 3.917778 0.000000 3.703793 2.864013 3.465888 4.875618 5.066495 1.557516 5.207407 2.061456 2.369112 0.000000 2.736716 2.691319 1.815385 3.667792 4.200397 3.150892 5.088100 3.811452 1.542457 2.211254 0.000000 4.078784 4.140386 5.421410 4.100140 3.700904 5.715318 1.565775 5.627403 7.665342 6.581091 6.617913 0.000000 4.028924 3.319241 4.894894 5.061094 4.255183 2.719952 3.017719 2.934767 6.027429 4.043250 5.182728 3.698919 0.000000 3.943416 3.251338 5.136646 4.586756 4.264252 3.852450 2.266197 3.493098 6.487544 4.867716 5.682886 2.511886 1.539475 0.000000 3.322563 2.973829 4.696801 2.942244 4.218170 5.370445 2.348096 4.654073 6.214727 5.658953 5.550236 2.546422 4.216844 2.976931 0.000000 2.772219 2.686956 3.937424 1.942013 4.084389 5.491634 3.045505 4.875386 5.386066 5.412060 4.798408 3.710199 5.060469 4.125756 1.519339 0.000000 5.176802 4.021588 6.077480 5.137558 6.864986 5.578272 5.340728 3.858344 5.582401 5.239025 5.827687 5.772463 5.372864 4.628749 3.567824 3.667938 0.000000 3.756544 2.778082 4.798830 3.616619 5.386720 4.933845 3.940473 3.618189 5.051415 4.735461 4.926693 4.516802 4.608611 3.761160 2.178425 2.152232 1.573981 0.000000 4.235268 2.995689 5.119836 5.059063 5.280245 2.875163 3.807035 1.645622 5.312760 3.540106 4.953515 4.466547 2.030590 2.121863 3.807897 4.524271 3.591317 3.264520 0.000000 4.141115 2.757593 4.941164 4.694743 5.698945 3.481668 4.374959 1.715344 4.526348 3.404690 4.536918 5.138101 3.518302 3.293599 3.595962 3.894457 2.185321 2.144361 1.650128 0.000000 4.104927 4.022010 4.298827 5.426837 3.684845 2.523320 4.027247 4.140003 5.804169 3.924186 4.633727 5.124794 2.593885 3.875178 5.898164 6.282417 7.320360 6.358360 4.188261 5.328683 0.000000 2.600496 2.647505 3.077597 3.880091 2.396276 2.410710 2.674783 3.642765 5.047555 3.521523 3.772353 4.012495 2.300386 3.081035 4.491951 4.758183 6.228728 5.077557 3.600640 4.461645 1.566612 0.000000 1.481694 2.306428 2.379344 2.378894 0.962790 3.739309 1.777486 4.492131 5.153351 4.357922 3.789003 3.282468 3.430789 3.425782 3.558720 3.550265 6.006512 4.575948 4.324514 4.755734 3.267923 1.774790 0.000000 4.010558 3.026074 4.039725 5.231961 5.192172 0.975189 5.018248 1.461164 3.328359 0.985696 3.082318 6.271617 3.331042 4.298219 5.561678 5.582587 5.150630 4.729813 2.860991 3.093698 3.492973 3.290744 4.405576 0.000000 3.565007 3.208035 2.776372 4.511756 5.060979 3.055533 5.754488 3.584534 0.961816 1.753904 0.973697 7.250438 5.402745 6.022544 6.095549 5.413397 5.840970 5.179819 4.963395 4.473490 4.918931 4.271982 4.570928 2.732598 0.000000 3.351582 3.230351 4.723416 3.513370 3.367590 4.880073 0.986024 4.703771 6.763121 5.670205 5.778978 0.962264 3.055731 1.857624 1.945172 3.091742 4.985783 3.704334 3.621606 4.221098 4.614577 3.394097 2.743677 5.377412 6.367102 0.000000 4.324207 3.452959 5.351162 5.161882 4.754747 3.329364 3.068312 2.943760 6.321493 4.448572 5.619392 3.466190 0.975354 0.976994 3.763766 4.787442 4.734490 4.096742 1.561624 3.075965 3.565503 3.090208 3.881096 3.733851 5.816705 2.808715 0.000000 3.439351 3.042716 4.689525 2.837788 4.671798 5.643466 3.144577 4.769162 5.886862 5.665578 5.402055 3.496694 4.886418 3.762063 0.972957 0.970423 3.089328 1.672880 4.166255 3.549394 6.482279 5.032664 4.035793 5.694749 5.915642 2.887855 4.437166 0.000000 4.260724 3.071295 5.140928 4.341643 5.987667 4.724945 4.615065 3.134032 4.796039 4.392555 4.917290 5.250346 4.678514 4.048564 3.090587 3.091625 0.961456 0.996490 3.001826 1.536673 6.461484 5.333798 5.122133 4.346618 4.980173 4.391326 4.155240 2.668129 0.000000 4.386610 3.019745 5.102422 5.184470 5.734889 2.858143 4.483377 1.050772 4.694684 3.077372 4.615980 5.272108 2.914426 3.076984 4.187894 4.630355 3.142017 3.088320 1.020131 1.019976 4.710598 4.108953 4.779364 2.502649 4.472637 4.373034 2.574465 4.322131 2.555093 0.000000 3.417502 3.142450 3.796090 4.735038 3.374678 1.905988 3.374615 3.306862 5.212300 3.313457 4.100552 4.551902 1.898989 3.117910 5.045081 5.432488 6.361302 5.402953 3.315614 4.393740 0.962118 0.985973 2.744621 2.857044 4.395770 3.919507 2.824410 5.594130 5.501306 3.830791 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:-.1964,-1.6784,.0284;-.1543,-.3537,-.4232;-1.4918,-2.2188,-.1707;.7483,-2.4625,-.6674;.0373,-2.5106,1.8647;-2.1012,1.3048,.856;1.7182,-.8486,1.5364;-1.0176,2.2546,-.4607;-3.1036,-.4594,-2.3663;-2.664,1.0186,-.5678;-2.6496,-1.1377,-1.0575;3.1741,-.5538,2.0313;.2662,1.7303,2.1258;1.6776,1.4164,1.5972;2.8188,-.3802,-.4842;2.1293,-1.3377,-1.4414;1.88,1.9765,-2.9931;1.8078,.6889,-2.0906;.443,2.5022,.2559;.4403,2.1705,-1.3605;-1.7156,.4443,3.1965;-.8285,-.2928,2.1363;.1253,-1.635,1.4741;-2.3017,1.7351,.0041;-3.2058,-.4208,-1.4108;2.4906,-.2453,1.4283;1.0207,2.1368,1.66;2.7082,-.5589,-1.4342;1.2879,1.4674,-2.4322;-.0602,2.6583,-.6176;-1.221,.5776,2.3822; 0.4841013 0.4622395 0.4003498 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= 1.08D-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 -1012.99398996829 -1012.99398997 1 1.009879186945e+03 -4.648849789602e+03 1.502869643397e+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. PT7399.500S Fri Mar 15 00:42:09 2024 -24.64223 -24.63783 -24.63661 -19.17497 -19.16000 -19.15952 -19.14311 -19.14009 -19.13871 -19.13323 -19.13004 -19.12446 -6.85533 -1.19672 -1.15356 -1.15132 -1.08197 -1.05269 -1.04759 -1.03178 -1.02895 -1.02600 -1.02022 -1.01316 -1.01027 -0.58926 -0.58540 -0.57407 -0.57286 -0.57154 -0.55296 -0.54908 -0.54789 -0.54119 -0.53481 -0.52381 -0.49993 -0.49590 -0.45861 -0.45023 -0.43595 -0.43395 -0.42779 -0.41516 -0.41287 -0.40791 -0.40512 -0.39408 -0.38835 -0.38236 -0.37967 -0.36715 -0.36618 -0.35431 -0.35132 -0.34113 -0.33789 -0.33696 -0.33241 -0.32370 -0.32120 -0.02804 0.00508 0.00950 0.01856 0.03407 0.05577 0.06674 0.07225 0.08413 0.08791 0.10280 0.10480 0.11373 0.12271 0.12698 0.13517 0.13714 0.14459 0.15052 0.15481 0.15831 0.16600 0.16910 0.17601 0.17886 0.18333 0.19369 0.19763 0.20038 0.20970 0.21375 0.21878 0.22365 0.22879 0.23359 0.23486 0.23598 0.24257 0.24681 0.25207 0.25749 0.25859 0.26274 0.27310 0.27867 0.28600 0.28810 0.29753 0.30043 0.30465 0.30642 0.31329 0.31725 0.32284 0.32747 0.33812 0.34861 0.35441 0.35837 0.37293 0.38570 0.40431 0.41738 0.43070 0.43617 0.44984 0.45155 0.46188 0.47377 0.48073 0.49280 0.49575 0.50797 0.51494 0.51832 0.52726 0.53120 0.53996 0.55597 0.56683 0.57330 0.58094 0.58486 0.59211 0.59466 0.59848 0.61952 0.62553 0.63378 0.63691 0.64278 0.65271 0.66408 0.67030 0.68509 0.77831 0.92442 0.93911 0.95137 0.95807 0.97129 0.98131 0.98765 0.98995 0.99723 1.01598 1.01832 1.02244 1.02923 1.03949 1.04361 1.04749 1.05525 1.06347 1.06723 1.07053 1.07855 1.08982 1.10068 1.11427 1.12344 1.12493 1.14133 1.16029 1.18844 1.22359 1.23637 1.24641 1.26389 1.27078 1.27946 1.28181 1.28909 1.30668 1.31581 1.33285 1.34182 1.35351 1.35454 1.36467 1.37819 1.39175 1.39669 1.40407 1.41687 1.42515 1.42929 1.44202 1.44451 1.46482 1.46931 1.49270 1.49829 1.50181 1.52013 1.52996 1.53427 1.53676 1.57080 1.58568 1.59397 1.60071 1.60309 1.62641 1.63904 1.64578 1.67219 1.68053 1.69066 1.69770 1.71697 1.73789 1.76122 1.76946 1.78989 1.79272 1.81081 1.82370 1.84191 1.85909 1.90783 1.97172 1.99939 2.01225 2.01684 2.02956 2.03300 2.06704 2.11504 2.14960 2.16750 2.20194 2.21405 2.22427 2.23011 2.26445 2.27566 2.28825 2.30749 2.34345 2.35005 2.38624 2.40774 2.41976 2.43192 2.47717 2.49699 2.50987 2.53344 2.54175 2.64397 2.64751 2.65671 2.67641 2.69333 2.70559 2.72518 2.74318 2.76502 2.78476 2.80090 2.82922 2.85091 2.91221 3.03836 3.05876 3.06989 3.10038 3.10297 3.11371 3.11491 3.12631 3.13123 3.14066 3.15387 3.15554 3.16761 3.17970 3.20343 3.21079 3.22012 3.27665 3.28629 3.29266 3.30236 3.30924 3.32952 3.33921 3.35879 3.36128 3.49296 3.56898 3.66116 3.68512 3.68805 3.71074 3.71168 3.73821 3.75486 3.78923 3.81543 3.82049 3.83863 3.84354 3.84596 3.86273 3.87153 3.87977 3.88891 3.90185 3.90775 3.91581 3.92311 3.93139 3.94004 3.94734 3.97817 3.98015 4.09878 4.24713 4.26193 4.37580 4.65471 4.71113 4.96979 4.98296 4.99047 5.00333 5.01499 5.02518 5.03685 5.10954 5.16640 5.30712 5.36038 5.38055 5.39390 5.41915 5.42170 5.45262 5.49263 5.57241 5.62943 5.64363 5.65063 5.66829 5.68082 5.69576 5.72732 5.73471 5.79855 6.34141 6.38520 6.41288 6.43209 6.50072 6.53823 6.58132 6.65922 6.69754 14.57423 49.87918 49.88574 49.88905 49.89765 49.91436 49.92558 49.93772 49.95237 49.97262 66.84141 66.85037 66.87676 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 0.810063 -0.358801 -0.368760 -0.379757 0.300485 0.358365 0.350882 0.506417 0.268792 0.451767 0.294789 0.294320 0.316622 0.359026 0.342604 0.280458 0.288062 0.421628 0.482008 0.515799 0.303413 0.357460 -0.751722 -0.745330 -0.606310 -0.699080 -0.627288 -0.595733 -0.719882 -0.738822 -0.711477 -0.00000 1.8226 -0.3287 3.2239 3.7180 -83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542 -5.1945 -11.9589 17.1534 2.2214 2.1108 -12.1542 43.2157 -22.4829 12.1597 14.3482 -1.9573 21.2379 -17.5790 -7.2051 -1.4485 -26.3041 -1646.7912 -1434.1164 -826.2114 27.4075 85.7750 18.7434 -94.8279 -29.4570 -63.0598 -502.2245 -289.2098 -347.6322 -50.9442 -33.9563 18.2058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.99399 RMSD=1.861e-09 Dipole=1.4498708,0.1716924,0.0898092 Quadrupole=10.0691667,-12.3707955,2.3016288,1.3964884,8.8861906,2.0915443 PG=C01[X(B1F3H18O9)] 0 0.1608633082 -1.3506625327 0.94158917 0 -0.3864100579 -0.420537218 0.0495658502 0 -0.6632063597 -1.466367144 2.0893247653 0 0.2771573744 -2.6130347274 0.3215411201 0 1.8961910361 -1.3870857567 1.9934375673 0 -0.7566883929 2.154063764 1.2378077784 0 2.3437492994 -0.6579900729 -0.2344705235 0 -1.3318943588 2.0695590958 -0.6255156189 0 -3.6321433999 -0.3340009552 1.443479326 0 -2.1751995858 1.5142850035 1.1717349895 0 -2.2150800737 -0.5268516495 2.0213316997 0 3.5363596014 -0.6835104885 -1.2487094719 0 1.5627195456 2.2563828727 -0.1792372217 0 2.0084382016 1.309349741 -1.3081507666 0 1.2924706468 -1.4452497455 -2.1809005361 0 0.2802471146 -2.4247238245 -1.6113180904 0 -1.6316407993 -0.1531572068 -3.7650218107 0 -0.7474447533 -0.8578477053 -2.6700212318 0 0.0480700181 2.0926975423 -1.5217500254 0 -1.1924711695 1.1515203379 -2.0677956636 0 1.4741602261 2.2493734032 2.4131264727 0 1.2584828475 0.8973544923 1.6516804786 0 1.4957922901 -0.8296070051 1.3182608174 0 -1.6221650672 2.2388121399 0.7964892096 0 -2.9339034825 0.122426498 1.9222534628 0 2.6091658914 -0.4421406807 -1.159244607 0 1.5631623058 2.1645196644 -1.1502557623 0 0.4976161493 -1.948744349 -2.4285785293 0 -1.4457079947 -0.163302184 -2.8217702686 0 -0.9665654317 2.0346087612 -1.610114574 0 1.0889210706 1.8680619297 1.6182279943 Gaussian 16 15-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:.1609,-1.3507,.9416;-.3864,-.4205,.0496;-.6632,-1.4664,2.0893;.2772,-2.613,.3215;1.8962,-1.3871,1.9934;-.7567,2.1541,1.2378;2.3437,-.658,-.2345;-1.3319,2.0696,-.6255;-3.6321,-.334,1.4435;-2.1752,1.5143,1.1717;-2.2151,-.5269,2.0213;3.5364,-.6835,-1.2487;1.5627,2.2564,-.1792;2.0084,1.3094,-1.3082;1.2925,-1.4452,-2.1809;.2802,-2.4247,-1.6113;-1.6316,-.1532,-3.765;-.7474,-.8578,-2.67;.0481,2.0927,-1.5217;-1.1925,1.1515,-2.0678;1.4742,2.2494,2.4131;1.2585,.8974,1.6517;1.4958,-.8296,1.3183;-1.6222,2.2388,.7965;-2.9339,.1224,1.9223;2.6092,-.4421,-1.1592;1.5632,2.1645,-1.1503;.4976,-1.9487,-2.4286;-1.4457,-.1633,-2.8218;-.9666,2.0346,-1.6101;1.0889,1.8681,1.6182; 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/ CONF27 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 1123.1421473419 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) -0.0351780502 0.000000 1.400124 0.000000 1.417665 2.308894 0.000000 1.411229 2.306802 2.307421 0.000000 2.029550 3.150099 2.562420 2.630486 0.000000 3.634935 2.859649 3.720395 4.963226 4.488706 0.000000 2.574471 2.755146 3.885265 2.898646 2.386517 4.437112 0.000000 4.047476 2.747773 4.507802 5.041096 5.406278 1.951916 4.593778 0.000000 3.958838 3.533450 3.242523 4.662121 5.654549 3.808019 6.215447 3.917778 0.000000 3.703793 2.864013 3.465888 4.875618 5.066495 1.557516 5.207407 2.061456 2.369112 0.000000 2.736716 2.691319 1.815385 3.667792 4.200397 3.150892 5.088100 3.811452 1.542457 2.211254 0.000000 4.078784 4.140386 5.421410 4.100140 3.700904 5.715318 1.565775 5.627403 7.665342 6.581091 6.617913 0.000000 4.028924 3.319241 4.894894 5.061094 4.255183 2.719952 3.017719 2.934767 6.027429 4.043250 5.182728 3.698919 0.000000 3.943416 3.251338 5.136646 4.586756 4.264252 3.852450 2.266197 3.493098 6.487544 4.867716 5.682886 2.511886 1.539475 0.000000 3.322563 2.973829 4.696801 2.942244 4.218170 5.370445 2.348096 4.654073 6.214727 5.658953 5.550236 2.546422 4.216844 2.976931 0.000000 2.772219 2.686956 3.937424 1.942013 4.084389 5.491634 3.045505 4.875386 5.386066 5.412060 4.798408 3.710199 5.060469 4.125756 1.519339 0.000000 5.176802 4.021588 6.077480 5.137558 6.864986 5.578272 5.340728 3.858344 5.582401 5.239025 5.827687 5.772463 5.372864 4.628749 3.567824 3.667938 0.000000 3.756544 2.778082 4.798830 3.616619 5.386720 4.933845 3.940473 3.618189 5.051415 4.735461 4.926693 4.516802 4.608611 3.761160 2.178425 2.152232 1.573981 0.000000 4.235268 2.995689 5.119836 5.059063 5.280245 2.875163 3.807035 1.645622 5.312760 3.540106 4.953515 4.466547 2.030590 2.121863 3.807897 4.524271 3.591317 3.264520 0.000000 4.141115 2.757593 4.941164 4.694743 5.698945 3.481668 4.374959 1.715344 4.526348 3.404690 4.536918 5.138101 3.518302 3.293599 3.595962 3.894457 2.185321 2.144361 1.650128 0.000000 4.104927 4.022010 4.298827 5.426837 3.684845 2.523320 4.027247 4.140003 5.804169 3.924186 4.633727 5.124794 2.593885 3.875178 5.898164 6.282417 7.320360 6.358360 4.188261 5.328683 0.000000 2.600496 2.647505 3.077597 3.880091 2.396276 2.410710 2.674783 3.642765 5.047555 3.521523 3.772353 4.012495 2.300386 3.081035 4.491951 4.758183 6.228728 5.077557 3.600640 4.461645 1.566612 0.000000 1.481694 2.306428 2.379344 2.378894 0.962790 3.739309 1.777486 4.492131 5.153351 4.357922 3.789003 3.282468 3.430789 3.425782 3.558720 3.550265 6.006512 4.575948 4.324514 4.755734 3.267923 1.774790 0.000000 4.010558 3.026074 4.039725 5.231961 5.192172 0.975189 5.018248 1.461164 3.328359 0.985696 3.082318 6.271617 3.331042 4.298219 5.561678 5.582587 5.150630 4.729813 2.860991 3.093698 3.492973 3.290744 4.405576 0.000000 3.565007 3.208035 2.776372 4.511756 5.060979 3.055533 5.754488 3.584534 0.961816 1.753904 0.973697 7.250438 5.402745 6.022544 6.095549 5.413397 5.840970 5.179819 4.963395 4.473490 4.918931 4.271982 4.570928 2.732598 0.000000 3.351582 3.230351 4.723416 3.513370 3.367590 4.880073 0.986024 4.703771 6.763121 5.670205 5.778978 0.962264 3.055731 1.857624 1.945172 3.091742 4.985783 3.704334 3.621606 4.221098 4.614577 3.394097 2.743677 5.377412 6.367102 0.000000 4.324207 3.452959 5.351162 5.161882 4.754747 3.329364 3.068312 2.943760 6.321493 4.448572 5.619392 3.466190 0.975354 0.976994 3.763766 4.787442 4.734490 4.096742 1.561624 3.075965 3.565503 3.090208 3.881096 3.733851 5.816705 2.808715 0.000000 3.439351 3.042716 4.689525 2.837788 4.671798 5.643466 3.144577 4.769162 5.886862 5.665578 5.402055 3.496694 4.886418 3.762063 0.972957 0.970423 3.089328 1.672880 4.166255 3.549394 6.482279 5.032664 4.035793 5.694749 5.915642 2.887855 4.437166 0.000000 4.260724 3.071295 5.140928 4.341643 5.987667 4.724945 4.615065 3.134032 4.796039 4.392555 4.917290 5.250346 4.678514 4.048564 3.090587 3.091625 0.961456 0.996490 3.001826 1.536673 6.461484 5.333798 5.122133 4.346618 4.980173 4.391326 4.155240 2.668129 0.000000 4.386610 3.019745 5.102422 5.184470 5.734889 2.858143 4.483377 1.050772 4.694684 3.077372 4.615980 5.272108 2.914426 3.076984 4.187894 4.630355 3.142017 3.088320 1.020131 1.019976 4.710598 4.108953 4.779364 2.502649 4.472637 4.373034 2.574465 4.322131 2.555093 0.000000 3.417502 3.142450 3.796090 4.735038 3.374678 1.905988 3.374615 3.306862 5.212300 3.313457 4.100552 4.551902 1.898989 3.117910 5.045081 5.432488 6.361302 5.402953 3.315614 4.393740 0.962118 0.985973 2.744621 2.857044 4.395770 3.919507 2.824410 5.594130 5.501306 3.830791 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:-.1964,-1.6784,.0284;-.1543,-.3537,-.4232;-1.4918,-2.2188,-.1707;.7483,-2.4625,-.6674;.0373,-2.5106,1.8647;-2.1012,1.3048,.856;1.7182,-.8486,1.5364;-1.0176,2.2546,-.4607;-3.1036,-.4594,-2.3663;-2.664,1.0186,-.5678;-2.6496,-1.1377,-1.0575;3.1741,-.5538,2.0313;.2662,1.7303,2.1258;1.6776,1.4164,1.5972;2.8188,-.3802,-.4842;2.1293,-1.3377,-1.4414;1.88,1.9765,-2.9931;1.8078,.6889,-2.0906;.443,2.5022,.2559;.4403,2.1705,-1.3605;-1.7156,.4443,3.1965;-.8285,-.2928,2.1363;.1253,-1.635,1.4741;-2.3017,1.7351,.0041;-3.2058,-.4208,-1.4108;2.4906,-.2453,1.4283;1.0207,2.1368,1.66;2.7082,-.5589,-1.4342;1.2879,1.4674,-2.4322;-.0602,2.6583,-.6176;-1.221,.5776,2.3822; 0.4841013 0.4622395 0.4003498 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= 3.14D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00129647449 -1013.04363574371 -0.042339269216 -1013.04384444308 -0.000208699372 -1013.04414172442 -0.000297281342 -1013.04415905105 -0.000017326625 -1013.04416035162 -0.000001300577 -1013.04416044119 -0.000000089563 -1013.04416045805 -0.000000016868 -1013.04416045817 -0.000000000116 -1013.04416045823 -0.000000000061 -1013.04416046 10 1.009731547966e+03 -4.649110522756e+03 1.503227845040e+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. PT6469.400S Fri Mar 15 00:55:44 2024 -24.63865 -24.63410 -24.63177 -19.17437 -19.15738 -19.15723 -19.13934 -19.13860 -19.13829 -19.13209 -19.12990 -19.12321 -6.84284 -1.19061 -1.14838 -1.14588 -1.08044 -1.04928 -1.04429 -1.02983 -1.02701 -1.02327 -1.01605 -1.01116 -1.00787 -0.58761 -0.58071 -0.57169 -0.56945 -0.56796 -0.55088 -0.54720 -0.54510 -0.53954 -0.53188 -0.51927 -0.49505 -0.49070 -0.45681 -0.44887 -0.43392 -0.43195 -0.42634 -0.41294 -0.41119 -0.40676 -0.40392 -0.39234 -0.38717 -0.38002 -0.37724 -0.36441 -0.36349 -0.35257 -0.34956 -0.34110 -0.33742 -0.33464 -0.33213 -0.32377 -0.32056 -0.02667 0.00539 0.00894 0.01854 0.03278 0.05448 0.06571 0.07149 0.08292 0.08738 0.10253 0.10368 0.11294 0.12135 0.12525 0.13356 0.13579 0.14411 0.14676 0.15072 0.15653 0.16359 0.16696 0.17387 0.17501 0.18111 0.18891 0.19428 0.19783 0.20673 0.21155 0.21388 0.22003 0.22245 0.22556 0.23163 0.23184 0.23954 0.24187 0.24751 0.25395 0.25669 0.25712 0.26198 0.27286 0.27840 0.28417 0.28807 0.28986 0.29572 0.30015 0.30124 0.30626 0.31193 0.31927 0.33112 0.33744 0.34674 0.35313 0.36367 0.37292 0.38817 0.39206 0.40828 0.41734 0.42605 0.42957 0.43388 0.44449 0.45022 0.45807 0.46979 0.47130 0.47862 0.48727 0.49291 0.50431 0.50471 0.51088 0.51567 0.52486 0.52555 0.52837 0.53793 0.54320 0.55280 0.55821 0.56387 0.56764 0.58167 0.58402 0.58855 0.60058 0.61083 0.61359 0.62337 0.62600 0.62988 0.65070 0.65445 0.65985 0.67910 0.68533 0.69923 0.70117 0.70864 0.72660 0.74370 0.74436 0.76172 0.76750 0.77505 0.79150 0.80260 0.81131 0.81990 0.82679 0.84865 0.85169 0.85615 0.86223 0.87273 0.87710 0.88404 0.88656 0.89720 0.90731 0.91999 0.92546 0.92984 0.93237 0.93630 0.94844 0.95098 0.95421 0.96450 0.96957 0.97399 0.98951 0.99666 0.99807 1.00354 1.01770 1.02445 1.02953 1.03729 1.03831 1.04321 1.05406 1.05494 1.06317 1.06806 1.07161 1.07696 1.08614 1.08983 1.10012 1.11443 1.11889 1.12397 1.12653 1.13088 1.14799 1.15919 1.16757 1.17561 1.18170 1.18868 1.19245 1.20282 1.20656 1.21624 1.23052 1.23414 1.24959 1.25456 1.26245 1.27331 1.27617 1.27928 1.30189 1.30581 1.30892 1.31516 1.32754 1.33496 1.33769 1.34866 1.36015 1.36333 1.37196 1.37786 1.38736 1.39998 1.40325 1.40930 1.43164 1.43673 1.44435 1.45293 1.46646 1.47428 1.47874 1.48673 1.49794 1.50647 1.51130 1.51587 1.52348 1.53841 1.54462 1.55332 1.55908 1.57176 1.59085 1.60218 1.60710 1.61500 1.62028 1.63679 1.63953 1.65499 1.65747 1.67386 1.68578 1.69196 1.70980 1.71770 1.72057 1.73626 1.74711 1.76657 1.77505 1.79723 1.79949 1.81284 1.82862 1.83054 1.86237 1.87490 1.88956 1.93408 1.94254 1.96572 1.96760 1.99681 2.00983 2.03970 2.05477 2.06981 2.08878 2.09886 2.11308 2.12576 2.15947 2.17583 2.19070 2.22896 2.23257 2.24204 2.25662 2.28555 2.29743 2.30639 2.32787 2.36885 2.38726 2.41468 2.55697 2.59369 2.62741 2.67010 2.70601 2.71845 2.72500 2.73941 2.74686 2.75889 2.77411 2.77846 2.78933 2.82131 2.83137 2.83789 2.86620 2.89361 2.91213 2.95191 2.96298 2.98189 2.99620 3.02477 3.03057 3.06811 3.12788 3.13945 3.16387 3.16914 3.19811 3.21792 3.23651 3.25016 3.25462 3.27602 3.28201 3.28771 3.29213 3.32234 3.33636 3.35933 3.36320 3.37548 3.38973 3.40418 3.40714 3.40851 3.42121 3.42986 3.43522 3.44106 3.45664 3.45849 3.46997 3.48655 3.49088 3.50051 3.51259 3.51457 3.52038 3.53360 3.53691 3.54800 3.57144 3.58000 3.59241 3.61518 3.63251 3.65050 3.67762 3.72309 3.79569 3.81325 3.81779 3.87450 3.87880 3.91345 3.94551 3.95223 3.95968 3.99964 4.01522 4.02161 4.03010 4.04058 4.08884 4.09920 4.10877 4.13095 4.14659 4.15155 4.18049 4.18864 4.19910 4.20624 4.22691 4.25151 4.27907 4.29651 4.30037 4.31072 4.31539 4.33235 4.36781 4.37581 4.39567 4.41629 4.45678 4.62090 4.63421 4.63950 4.64155 4.65930 4.67865 4.68690 4.68945 4.70742 4.71142 4.72112 4.73245 4.74522 4.76741 4.77692 4.79302 4.80436 4.81529 4.83931 4.84967 4.86963 4.87916 4.88070 4.89544 4.90207 4.92304 4.93922 4.94120 4.96103 4.96684 4.99199 5.01542 5.04420 5.05135 5.05473 5.09192 5.09296 5.09660 5.11404 5.12376 5.12971 5.13770 5.15759 5.16694 5.18563 5.19276 5.19425 5.20446 5.21138 5.22024 5.24102 5.25009 5.26309 5.28183 5.28819 5.29875 5.30225 5.30582 5.31248 5.33141 5.33960 5.35604 5.36194 5.37198 5.38601 5.39673 5.40214 5.42072 5.42685 5.44021 5.45238 5.46118 5.47020 5.47299 5.48403 5.49489 5.50479 5.52007 5.54026 5.54902 5.55922 5.56447 5.57488 5.58304 5.59094 5.59491 5.59933 5.60308 5.61326 5.62774 5.63120 5.64556 5.66616 5.70044 5.70937 5.72193 5.74084 5.75622 5.75911 5.76933 5.80256 5.81342 5.84522 5.85508 5.86718 5.88489 5.92158 5.94123 5.95022 6.14077 6.46381 6.49029 6.56263 6.57909 6.61804 6.63232 6.66112 6.66555 6.67055 6.68521 6.69684 6.71517 6.73280 6.76476 6.76634 6.77749 6.82667 6.88259 6.89082 6.93302 6.95155 6.95250 6.96878 6.97913 6.99229 7.01556 7.01990 7.02550 7.03934 7.04370 7.06240 7.07939 7.08600 7.10129 7.11849 7.12072 7.16422 7.17753 7.18504 7.27442 7.37379 7.39561 7.40137 7.45645 7.50613 7.68718 8.05613 8.08721 14.34853 14.35054 14.36994 14.37851 14.38259 14.39326 14.39773 14.40331 14.40381 14.40537 14.41292 14.42201 14.42583 14.44020 14.44115 14.44928 14.45226 14.45838 14.46552 14.46786 14.47311 14.47946 14.49223 14.49380 14.50531 14.55044 14.59779 14.65878 14.66217 14.66874 14.67160 14.67995 14.68312 14.69328 14.69754 14.81320 14.88697 14.97619 15.03486 15.04780 15.04894 15.05464 15.06723 15.07969 15.10103 16.05740 19.36012 19.38113 19.38329 19.39328 19.40840 19.43205 19.44633 19.45327 19.49780 19.50880 19.52136 19.53264 19.61314 19.63466 19.70423 50.00087 50.01511 50.01691 50.02430 50.04449 50.05648 50.07223 50.07780 50.16842 67.00885 67.08349 67.09964 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 1.068692 -0.234697 -0.415541 -0.466668 0.268720 0.359691 0.397751 0.649803 0.228984 0.484007 0.325987 0.263264 0.315625 0.372186 0.335260 0.274109 0.242998 0.498482 0.575966 0.599315 0.272634 0.412770 -0.989163 -0.833893 -0.613861 -0.683687 -0.705250 -0.629163 -0.765516 -0.922301 -0.686505 -0.00000 1.7111 0.0029 3.0686 3.5134 -81.8412 -88.4456 -60.8041 2.0242 1.9896 -11.7754 -4.8109 -11.4153 16.2262 2.0242 1.9896 -11.7754 40.8359 -19.5258 10.7190 13.4649 -0.6873 20.1186 -16.8754 -6.1211 -1.0989 -24.9823 -1621.5183 -1415.1399 -828.6375 24.8916 84.5328 18.3212 -91.7304 -30.7535 -61.4575 -498.5639 -289.8135 -345.8914 -49.1827 -32.8570 17.2854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441605 RMSD=1.612e-09 Dipole=1.3548503,0.272283,0.0304356 Quadrupole=9.6069548,-11.8595487,2.2525939,1.1582603,8.4754215,2.0235005 PG=C01 [X(B1F3H18O9)] 0 0.1608633082 -1.3506625327 0.94158917 0 -0.3864100579 -0.420537218 0.0495658502 0 -0.6632063597 -1.466367144 2.0893247653 0 0.2771573744 -2.6130347274 0.3215411201 0 1.8961910361 -1.3870857567 1.9934375673 0 -0.7566883929 2.154063764 1.2378077784 0 2.3437492994 -0.6579900729 -0.2344705235 0 -1.3318943588 2.0695590958 -0.6255156189 0 -3.6321433999 -0.3340009552 1.443479326 0 -2.1751995858 1.5142850035 1.1717349895 0 -2.2150800737 -0.5268516495 2.0213316997 0 3.5363596014 -0.6835104885 -1.2487094719 0 1.5627195456 2.2563828727 -0.1792372217 0 2.0084382016 1.309349741 -1.3081507666 0 1.2924706468 -1.4452497455 -2.1809005361 0 0.2802471146 -2.4247238245 -1.6113180904 0 -1.6316407993 -0.1531572068 -3.7650218107 0 -0.7474447533 -0.8578477053 -2.6700212318 0 0.0480700181 2.0926975423 -1.5217500254 0 -1.1924711695 1.1515203379 -2.0677956636 0 1.4741602261 2.2493734032 2.4131264727 0 1.2584828475 0.8973544923 1.6516804786 0 1.4957922901 -0.8296070051 1.3182608174 0 -1.6221650672 2.2388121399 0.7964892096 0 -2.9339034825 0.122426498 1.9222534628 0 2.6091658914 -0.4421406807 -1.159244607 0 1.5631623058 2.1645196644 -1.1502557623 0 0.4976161493 -1.948744349 -2.4285785293 0 -1.4457079947 -0.163302184 -2.8217702686 0 -0.9665654317 2.0346087612 -1.610114574 0 1.0889210706 1.8680619297 1.6182279943