Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization 9-agua-BF3/ CONF96 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1797,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-1.8377,1.6617,-1.0235;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.949,.5021,-2.8672;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.5175,-1.2808,.583;-2.543,-1.043,1.7321;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-.464,2.2382,-1.7675;-1.061,.8296,-2.2977;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951;1.155,-.4959,1.7841;-2.3077,1.658,.2954;.276,2.0191,1.3927;2.2415,.4187,-2.2248;.9117,2.6938,-1.2869;-3.2994,-.6506,1.2728;-.3653,-.5195,-2.6683;-1.3466,1.7498,-1.9668;3.133,-.9228,-.1447; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121530/Gau-287257.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121530/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF96 #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/ CONF96 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 2 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 31 24 30 25 24 25 23 25 26 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4038 1.406 1.3844 1.4816 1.998 1.8998 0.9612 0.9878 1.7109 0.9954 1.6367 1.4001 1.0671 0.9589 0.9743 1.8856 1.709 0.9861 0.9592 1.8454 0.9761 1.8987 0.9734 0.9594 0.968 0.9655 0.9757 1.5268 1.0282 1.5625 1.0187 0.9614 1.8389 0.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 24 26 25 2 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 10 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.0874 109.9166 106.4747 110.1305 110.2202 110.9318 146.6849 114.5633 162.5361 164.1737 160.6047 143.8896 110.3244 113.1894 102.885 115.6649 108.9202 104.8187 116.8641 106.3542 104.7699 116.4625 107.0757 121.8567 106.1539 93.6866 110.3446 106.6741 109.307 116.0978 106.0186 104.401 103.6391 111.5812 105.319 104.6188 103.8103 103.9492 103.7731 105.2471 109.9759 104.5648 112.0287 106.7661 103.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 26 24 23 3 27 29 23 24 26 24 23 3 27 29 23 6 7 8 11 16 19 20 22 6 7 8 11 16 19 20 22 28 31 30 25 28 30 30 31 28 31 30 25 28 30 30 31 1 2 1 6 9 1 3 13 1 2 1 6 9 1 3 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7981 178.1602 177.0724 173.6858 167.534 176.2292 180.3007 177.0285 181.8282 189.4631 184.2205 167.3161 181.3255 169.5004 194.336 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 1 1 5 5 11 11 8 8 10 10 6 6 10 10 12 12 13 13 25 25 24 24 24 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 31 31 31 31 24 24 25 25 25 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 30 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 7 21 7 21 7 21 15 16 15 16 19 20 19 20 21 22 21 22 6 8 9 11 14 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 19 -136.7474 -15.9019 104.3234 -5.5082 -126.2228 111.0595 170.3557 38.9698 -73.5761 52.1698 -79.2161 168.238 -70.0765 158.5376 45.9916 -126.0685 -43.8806 70.4864 134.5275 8.8116 -89.9974 5.4169 -120.299 140.892 -115.0723 119.2118 20.4028 80.1929 -34.4338 -164.2063 81.1669 -37.0171 -151.6439 -17.2065 95.1676 -131.9127 -19.5387 -135.4653 -25.1465 -19.1782 91.1405 -91.009 157.4449 142.4048 30.8587 116.0927 -8.2672 153.9038 -87.0402 25.3784 -98.0874 141.2387 89.8477 -19.2396 -153.0739 -28.6187 80.119 -91.5572 18.0716 69.8332 -38.4475 119.4791 6.4723 10.4984 -102.5083 -11.327 98.3465 -118.1809 -8.5073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1103.0869731715 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= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00127 0.00270 0.00421 0.00579 0.00599 0.00654 0.00853 0.00935 0.00981 0.01217 0.01458 0.01589 0.01828 0.01953 0.02098 0.02248 0.02488 0.02791 0.02994 0.03168 0.03464 0.03694 0.03828 0.03957 0.04088 0.04226 0.04469 0.04676 0.04908 0.05007 0.05506 0.05637 0.05802 0.05972 0.06398 0.06455 0.06557 0.06833 0.06904 0.07265 0.07433 0.07564 0.07922 0.08382 0.08499 0.08736 0.08917 0.09309 0.09518 0.10012 0.10524 0.11188 0.11818 0.12112 0.12718 0.12933 0.13178 0.14273 0.14662 0.16049 0.16724 0.17351 0.18543 0.25789 0.33742 0.34053 0.40990 0.43019 0.43705 0.44280 0.46180 0.47593 0.48189 0.48642 0.49755 0.50506 0.51267 0.51992 0.52704 0.53136 0.53725 0.55197 0.55246 0.55677 0.55698 0.56447 -9.51730169e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.68504 2.67479 2.64624 2.78987 3.47387 3.41960 1.81935 1.86142 3.29875 1.88234 3.15391 2.74420 1.99117 1.81877 1.84505 3.54917 3.23965 1.87237 1.81876 3.49052 1.84845 3.52696 1.84607 1.81622 1.83999 1.83712 1.84533 2.93220 1.93746 2.96249 1.93065 1.82676 3.57050 1.84625 1.90114 1.91331 1.85336 1.92431 1.93099 1.93909 2.45424 2.01629 2.85327 2.86903 2.82728 2.58786 1.92634 1.97181 1.72013 2.05031 1.96910 1.79444 2.05662 1.84339 1.83691 2.06879 1.86345 2.09613 1.85439 1.62733 1.93631 1.86267 1.90061 2.08026 1.85523 1.85935 1.82380 2.19343 1.92259 1.85922 1.81205 1.78075 1.85596 1.81959 1.90819 1.79857 1.97618 1.92065 1.77792 3.01505 3.03231 3.10871 3.10079 2.95464 2.91667 3.07399 3.17829 3.01154 3.17892 3.33776 3.24316 3.11805 3.16613 2.92714 3.54041 -2.22681 -0.11986 1.97630 -0.20327 -2.30345 1.82771 2.89004 0.55503 -1.32823 0.82965 -1.50536 2.89457 -1.31381 2.63436 0.75111 -2.40199 -0.43987 1.99115 2.52570 0.27964 -1.43684 0.23944 -2.00662 2.56009 -1.94034 2.09679 0.38031 1.43172 -0.56252 -2.87570 1.41325 -0.56259 -2.55683 -0.94774 1.31717 -2.93551 -0.67060 -2.35320 -0.47615 -0.32694 1.55011 -1.73798 2.59363 2.26419 0.31261 1.99332 -0.19465 2.69918 -1.48903 0.48173 -1.64658 2.49582 1.57422 -0.36358 -2.55841 -0.36175 1.53661 -1.78941 0.17315 1.34487 -0.58205 2.12792 0.18156 0.20559 -1.74078 -0.25513 1.61912 -2.12018 -0.24593 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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 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-0.00006 -0.00012 -0.00022 -0.00011 -0.00013 -0.00023 -0.00011 -0.00017 -0.00027 -0.00016 -0.00030 0.00025 0.00030 0.00051 0.00017 0.00012 0.00030 -0.00005 -0.00010 0.00038 0.00004 -0.00001 -0.00023 -0.00015 -0.00017 -0.00009 -0.00017 -0.00009 -0.00038 -0.00053 -0.00032 -0.00046 0.00025 0.00033 0.00026 0.00034 -0.00037 -0.00024 -0.00010 0.00002 -0.00054 -0.00062 0.00050 0.00053 0.00031 0.00025 0.00048 -0.00029 -0.00029 0.00063 0.00116 0.00100 -0.00110 -0.00108 0.00006 0.00000 0.00014 0.00007 0.00007 -0.00000 -0.00012 -0.00004 -0.00007 0.00001 2.68507 2.67472 2.64625 2.79003 3.47443 3.41959 1.81934 1.86139 3.29915 1.88235 3.15407 2.74433 1.99112 1.81879 1.84507 3.54911 3.23972 1.87240 1.81878 3.49054 1.84845 3.52681 1.84609 1.81622 1.84000 1.83712 1.84535 2.93223 1.93746 2.96232 1.93070 1.82677 3.57121 1.84623 1.90121 1.91334 1.85322 1.92435 1.93101 1.93908 2.45404 2.01617 2.85330 2.86891 2.82730 2.58763 1.92647 1.97179 1.72004 2.05030 1.96911 1.79438 2.05674 1.84344 1.83676 2.06916 1.86338 2.09607 1.85423 1.62746 1.93609 1.86260 1.90048 2.08024 1.85531 1.85935 1.82377 2.19344 1.92240 1.85927 1.81198 1.78072 1.85604 1.81962 1.90825 1.79859 1.97622 1.92047 1.77785 3.01515 3.03253 3.10872 3.10099 2.95460 2.91666 3.07400 3.17853 3.01163 3.17906 3.33765 3.24316 3.11848 3.16612 2.92724 3.54064 -2.22615 -0.11910 1.97699 -0.20321 -2.30349 1.82765 2.88992 0.55481 -1.32834 0.82952 -1.50559 2.89445 -1.31398 2.63409 0.75095 -2.40229 -0.43963 1.99145 2.52621 0.27981 -1.43673 0.23974 -2.00666 2.55999 -1.93996 2.09683 0.38030 1.43149 -0.56267 -2.87587 1.41316 -0.56276 -2.55692 -0.94813 1.31664 -2.93583 -0.67106 -2.35295 -0.47582 -0.32668 1.55045 -1.73835 2.59339 2.26408 0.31263 1.99279 -0.19526 2.69968 -1.48851 0.48204 -1.64634 2.49629 1.57394 -0.36387 -2.55778 -0.36059 1.53761 -1.79050 0.17208 1.34492 -0.58204 2.12807 0.18163 0.20566 -1.74078 -0.25525 1.61908 -2.12025 -0.24591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.000657 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.758511e-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 2 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 31 24 30 25 24 25 23 25 26 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4209 1.4154 1.4003 1.4763 1.8383 1.8096 0.9628 0.985 1.7456 0.9961 1.669 1.4522 1.0537 0.9625 0.9764 1.8781 1.7144 0.9908 0.9624 1.8471 0.9782 1.8664 0.9769 0.9611 0.9737 0.9722 0.9765 1.5517 1.0253 1.5677 1.0217 0.9667 1.8894 0.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 24 26 25 2 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 10 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9273 109.6247 106.1895 110.255 110.6377 111.1018 140.6177 115.5249 163.4803 164.3834 161.991 148.2737 110.3714 112.9763 98.5565 117.4742 112.8209 102.8139 117.8359 105.6183 105.2472 118.5329 106.7676 120.0997 106.2487 93.239 110.9424 106.7233 108.8972 119.1901 106.297 106.5331 104.496 125.6745 110.1561 106.5255 103.823 102.0292 106.3386 104.2548 109.3313 103.0502 113.2268 110.0453 101.8673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 26 24 23 3 27 29 23 24 26 24 23 3 27 29 6 7 8 11 16 19 20 22 6 7 8 11 16 19 20 28 31 30 25 28 30 30 31 28 31 30 25 28 30 30 1 2 1 6 9 1 3 13 1 2 1 6 9 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7387 178.116 177.6624 169.2885 167.1129 176.1268 182.1028 172.5488 182.1387 191.2394 185.8194 178.6513 181.4058 167.7125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 1 1 5 5 11 11 8 8 10 10 6 6 10 10 12 12 13 13 25 25 24 24 24 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 31 31 31 31 24 24 25 25 25 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 7 21 7 21 7 21 15 16 15 16 19 20 19 20 21 22 21 22 6 8 9 11 14 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 -127.5868 -6.8677 113.2338 -11.6466 -131.9778 104.72 165.5873 31.8008 -76.1018 47.5356 -86.2509 165.8464 -75.2756 150.9379 43.0353 -137.6237 -25.2029 114.0846 144.7117 16.022 -82.3251 13.7189 -114.9708 146.6821 -111.1732 120.1372 21.7901 82.0314 -32.2298 -164.7653 80.9734 -32.2341 -146.4953 -54.3017 75.468 -168.1922 -38.4225 -134.8284 -27.2811 -18.7323 88.815 -99.5789 148.6039 129.7283 17.9111 114.209 -11.1524 154.6519 -85.3152 27.6012 -94.3422 142.9997 90.1964 -20.8316 -146.5864 -20.7267 88.0412 -102.5254 9.921 77.0551 -33.3489 121.921 10.4023 11.7794 -99.7392 -14.6181 92.7687 -121.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342057140 0 0 0 0 0 0 0 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:.1796,-1.5027,1.3044;-.3848,-.9818,.1293;-.8358,-1.6889,2.259;.8054,-2.7075,1.0332;1.4659,-.7251,2.6643;-2.7186,.8205,.6204;2.6104,-.0995,-1.4592;-1.8377,1.6617,-1.0236;.4207,2.5474,2.1797;-1.5147,1.8047,.842;.6139,1.1131,1.5859;2.949,.5021,-2.8672;1.521,1.999,-1.6012;.8628,2.591,-.3201;-3.5174,-1.2808,.583;-2.543,-1.043,1.7321;-.4464,-1.0512,-1.8665;.5826,-.2907,-2.7012;-.464,2.2383,-1.7675;-1.061,.8296,-2.2977;2.9864,-1.8691,-.2301;2.5464,-.6739,.5951;1.155,-.4959,1.7841;-2.3077,1.658,.2953;.276,2.0191,1.3927;2.2415,.4187,-2.2248;.9117,2.6938,-1.2869;-3.2994,-.6506,1.2728;-.3653,-.5195,-2.6683;-1.3466,1.7498,-1.9668;3.133,-.9228,-.1447; 0.000000 1.403806 0.000000 1.406035 2.288779 0.000000 1.384444 2.282862 2.287681 0.000000 2.026912 3.149141 2.528037 2.650761 0.000000 3.776854 2.989317 3.539287 5.003542 4.906746 0.000000 3.938922 3.503354 5.312924 4.033836 4.324873 5.793932 0.000000 4.416157 3.229304 4.796356 5.505106 5.496461 2.046022 4.803938 0.000000 4.150583 4.160334 4.419380 5.392249 3.469390 3.907468 5.004311 4.018177 0.000000 3.744772 3.090206 3.830619 5.077326 4.313302 1.570698 5.092978 1.898741 2.467099 0.000000 2.666420 2.740007 3.225706 3.865059 2.295124 3.481807 3.837911 3.622275 1.564375 2.358514 0.000000 5.393545 4.721799 6.738095 5.487194 5.856835 6.662293 1.568083 5.258937 6.003912 5.948071 5.065210 0.000000 4.743789 3.938583 5.835720 5.440902 5.061429 4.929355 2.368737 3.424702 3.975749 3.901599 3.430098 2.425448 0.000000 4.456881 3.810974 5.277676 5.468883 4.501896 4.104281 3.404518 2.941247 2.539018 2.760628 2.424747 3.899154 1.557166 0.000000 3.773346 3.179396 3.188508 4.574388 5.429035 2.248362 6.566353 3.749785 5.719561 3.687623 4.878960 7.543032 6.396413 5.915454 0.000000 2.794134 2.688948 1.899841 3.804056 4.128162 2.176993 6.134556 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4.485922 0.000000 4.889106 3.968634 5.886544 5.697149 5.291054 4.489959 3.267736 2.944808 3.456929 3.311640 3.293662 3.427366 0.978159 0.976899 6.648871 5.873510 3.868245 3.279258 1.551653 2.886597 5.026736 4.143450 4.437556 3.714214 2.811696 2.801557 0.000000 3.572018 3.233038 2.772036 4.678859 4.741708 1.745622 6.642744 3.679948 4.891596 3.033011 4.168867 7.763179 6.250008 5.441164 0.961103 0.973682 4.387432 5.739202 5.116078 4.606505 6.363142 5.850727 4.354174 2.720787 4.356141 6.807441 5.936677 0.000000 3.989778 2.713775 4.935033 4.221743 5.600158 4.318716 3.195015 3.090417 5.739905 4.355189 4.624820 3.538675 3.275020 3.996502 5.324221 4.887151 0.972164 0.976505 2.866611 1.567684 4.132176 4.316659 4.672049 4.180402 4.781622 2.831723 3.650673 5.064646 0.000000 4.833257 3.485424 5.479146 5.694921 6.014555 3.122349 4.460955 1.053681 4.622952 2.848173 4.168034 4.680638 2.954094 2.913671 5.046553 4.824822 2.917907 2.939654 1.025261 1.021658 5.789315 5.290055 5.097481 2.494940 3.785453 3.930205 2.561133 4.601311 2.574680 0.000000 3.198170 3.410421 4.579407 2.885128 3.349814 6.127778 1.668977 5.649615 4.967461 5.454768 3.684417 3.135187 3.633299 4.137460 7.110244 5.818399 3.752350 3.585963 5.045092 4.980672 0.966678 0.976991 2.815660 6.012335 4.371792 2.660937 4.364490 6.510517 4.186783 5.513639 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4173,1.3131,-.0871;.6268,.284,-.6658;2.7755,.9151,-.1073;1.2489,2.4994,-.8119;1.5703,1.9811,1.8172;1.6037,-2.4983,-.0735;-2.4903,1.7499,-.0877;-.4629,-2.6662,-.4138;.194,-.9391,3.2253;.644,-2.1773,1.117;.3751,-.0022,1.9813;-3.9736,1.3917,-.4639;-2.8441,-.4373,.7408;-1.7681,-1.0561,1.6929;3.5412,-1.9695,-1.4498;3.0729,-.8219,-.5182;-.6479,.0328,-1.9664;-2.1674,.1443,-1.7901;-1.9637,-2.1347,-.0156;-1.4191,-1.7565,-1.4745;-.8163,3.2116,-.3199;-.659,2.4077,.9475;.9406,1.4666,1.3017;.7629,-2.7781,.3566;-.0097,-.8623,2.2878;-3.0935,1.012,-.3769;-2.543,-1.2776,1.1409;3.1058,-1.7906,-.6119;-1.4814,-.3881,-2.2369;-1.4326,-2.5247,-.8011;-1.3411,2.8538,.4088; 0.5066349 0.4570470 0.3324491 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= 1.54D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -8.10652965e-01 7.51194783e-01 7.63787039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.003104888 0.000826111 0.003427614 -0.003881618 0.005200873 -0.010404201 -0.006928611 0.000684520 0.005113879 0.005878615 -0.006879320 -0.001896131 0.000007501 -0.000742127 0.001695806 -0.000876864 -0.000237041 0.000782445 0.001577780 -0.001074844 0.000686912 0.000648001 -0.000280878 -0.001723856 0.001018282 0.001711851 0.002838176 0.002009349 0.000073106 0.001337342 0.001436404 -0.004067669 0.001560957 0.002794292 0.000194703 -0.002225168 0.001813713 -0.001382760 -0.000361929 0.000330866 -0.000282863 0.002935103 -0.001565160 -0.002713907 -0.001767110 0.004610852 -0.002745215 0.002363386 0.000053732 -0.002293045 0.004495096 0.002431003 -0.000096840 0.000200097 -0.002003830 -0.001285100 -0.000396395 -0.000762082 0.001048193 0.000765578 -0.000218742 -0.003896234 0.000209952 -0.002857264 0.000615300 0.003768854 0.002050605 0.002665407 -0.001385254 -0.001405629 0.001410994 0.000895193 -0.003004498 0.002661716 -0.004896831 -0.003822384 0.002137013 -0.000838178 0.000009241 0.001881589 -0.000937400 -0.001769413 0.003341505 -0.000145269 -0.001057872 0.000592494 -0.002425974 -0.000714665 0.001470168 -0.002086473 0.001093509 0.001462302 -0.001586218 0.010404201 0.002649028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99444295929 -1012.99444364148 -0.000000682192 -1012.99444362743 0.000000014047 -1012.99444365930 -0.000000031866 -1012.99444365938 -0.000000000080 -1012.99444365949 -0.000000000116 -1012.99444366 6 1.009877468850e+03 -4.613183948163e+03 1.484732828035e+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) PT24669.600S Wed Mar 13 08:48:47 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 0.935019 -0.449329 -0.391924 -0.394063 0.288241 0.479050 0.467169 0.479413 0.299559 0.344775 0.399057 0.309450 0.357829 0.338649 0.256027 0.297865 0.272187 0.332280 0.408645 0.438092 0.274726 0.368234 -0.841232 -0.737468 -0.728910 -0.806405 -0.604274 -0.579110 -0.537873 -0.641982 -0.633697 -0.00000 -24.65019 -24.64657 -24.63702 -19.18300 -19.16099 -19.15647 -19.14271 -19.14265 -19.14207 -19.14198 -19.13927 -19.13695 -6.86007 -1.20199 -1.16079 -1.15408 -1.09145 -1.05218 -1.04913 -1.03481 -1.03334 -1.03314 -1.02525 -1.02016 -1.01835 -0.58989 -0.58813 -0.57575 -0.57524 -0.57023 -0.55950 -0.55632 -0.55088 -0.54882 -0.54445 -0.53058 -0.50309 -0.50303 -0.46296 -0.45336 -0.44800 -0.43402 -0.42989 -0.42785 -0.42096 -0.41527 -0.40965 -0.40131 -0.39453 -0.38764 -0.38545 -0.37090 -0.36751 -0.35713 -0.35407 -0.34092 -0.34063 -0.33985 -0.33892 -0.33591 -0.33053 -0.02655 0.00213 0.00919 0.01573 0.03999 0.05490 0.06261 0.06761 0.07855 0.09230 0.09381 0.10411 0.11492 0.11826 0.12330 0.12598 0.12978 0.14223 0.14545 0.15100 0.15657 0.16244 0.16886 0.17525 0.17866 0.18260 0.19103 0.19875 0.19940 0.20218 0.20760 0.21175 0.21911 0.22293 0.22634 0.23048 0.23560 0.23762 0.24268 0.24865 0.25320 0.25650 0.26295 0.26613 0.26910 0.27346 0.28055 0.28484 0.29065 0.29555 0.29895 0.30197 0.31094 0.31910 0.32283 0.33436 0.33622 0.34926 0.36022 0.36579 0.37602 0.39150 0.40076 0.41025 0.42350 0.42686 0.44963 0.45134 0.46765 0.48285 0.48471 0.48772 0.49881 0.50667 0.51191 0.51834 0.53209 0.54515 0.55239 0.56000 0.56277 0.56719 0.57996 0.58526 0.59193 0.60981 0.61381 0.61544 0.62644 0.62840 0.63697 0.64822 0.66222 0.66733 0.68835 0.76707 0.92040 0.92920 0.94309 0.95458 0.96317 0.96635 0.96964 0.98338 0.98520 0.99150 1.00143 1.00497 1.01828 1.03140 1.03908 1.04264 1.05207 1.05744 1.05830 1.06415 1.07342 1.07793 1.09218 1.10852 1.11098 1.12466 1.14071 1.15616 1.19778 1.21206 1.23212 1.25149 1.25681 1.27168 1.28028 1.28764 1.29277 1.31254 1.32472 1.33079 1.33702 1.34250 1.35220 1.36156 1.38390 1.39069 1.39644 1.39970 1.40509 1.40903 1.42703 1.43879 1.44727 1.45777 1.46381 1.48011 1.48671 1.50416 1.50973 1.52317 1.53027 1.54898 1.56328 1.56583 1.57433 1.58715 1.59157 1.60441 1.61849 1.62926 1.64752 1.66569 1.67663 1.67935 1.69148 1.71300 1.72156 1.74329 1.75699 1.77348 1.80065 1.80723 1.82319 1.84440 1.85649 1.97256 2.00630 2.01670 2.02201 2.03380 2.06151 2.11993 2.12893 2.14988 2.18531 2.19496 2.20936 2.22399 2.23692 2.26608 2.27973 2.29678 2.30437 2.31531 2.34903 2.37286 2.40130 2.40651 2.44263 2.45796 2.48071 2.51622 2.53711 2.59882 2.62938 2.64133 2.66343 2.68168 2.68977 2.71189 2.71699 2.73229 2.74650 2.76576 2.82384 2.83871 2.85620 2.91506 3.04788 3.05896 3.07052 3.08808 3.10527 3.10990 3.11457 3.12484 3.13141 3.13462 3.14244 3.14822 3.15207 3.15549 3.16757 3.20741 3.21143 3.28303 3.29228 3.29980 3.30325 3.31119 3.32294 3.32882 3.34048 3.35126 3.50207 3.50798 3.64772 3.66085 3.68603 3.70088 3.71519 3.73217 3.75724 3.79163 3.80352 3.80670 3.83063 3.83603 3.83947 3.85447 3.86236 3.87872 3.88037 3.88802 3.89351 3.89565 3.90792 3.91414 3.92862 3.94527 3.96619 3.97694 4.09245 4.23577 4.25049 4.36590 4.65537 4.69021 4.94971 4.98360 4.98868 4.99221 5.00272 5.00912 5.01665 5.13542 5.19673 5.29811 5.34922 5.36601 5.38904 5.41643 5.42688 5.46105 5.48902 5.54778 5.63161 5.64113 5.64406 5.64770 5.65447 5.66701 5.68113 5.73066 5.76656 6.32689 6.35830 6.39840 6.41890 6.46190 6.49316 6.56187 6.64291 6.68604 14.56350 49.87278 49.87805 49.88114 49.89874 49.90500 49.91959 49.92828 49.94818 49.96283 66.83679 66.85536 66.86448 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 0.906321 -0.435987 -0.338657 -0.403650 0.292924 0.438618 0.448158 0.470805 0.300582 0.336810 0.399500 0.314891 0.361974 0.341169 0.279720 0.297716 0.271146 0.334112 0.406652 0.434705 0.278866 0.348017 -0.845329 -0.695755 -0.726311 -0.793821 -0.617956 -0.625951 -0.549680 -0.612347 -0.617243 -0.00000 -4.64670223e-01 3.71938896e-01 8.72057453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1811 0.9454 2.2165 2.6836 -76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330 3.2628 -10.9554 7.6926 -8.8250 1.8021 3.9330 -33.1748 26.3296 49.8319 4.6217 19.0432 -31.4970 34.8677 -3.0460 -7.8460 27.5362 -1584.9545 -1759.1679 -620.1100 -154.4717 -13.0741 5.2318 5.6260 -20.0564 -20.6843 -582.6678 -396.6782 -363.1268 56.7925 18.8910 -27.8476 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9944437 6.939E-9 1.521E-5 3.4268843,-7.2466838,3.8197995,5.6777963,-1.9529545,5.5123801 C01 [X(B1F3H18O9)] 0.8561785 0.522542 0.3296201 -0.000004971 -0.000020735 -0.000004736 -0.000001730 0.000036691 -0.000006280 -0.000015434 -0.000010012 0.000021399 0.000009913 -0.000012399 -0.000004038 -0.000000426 -0.000003378 0.000002296 0.000004899 0.000012657 -0.000011785 -0.000000357 0.000003213 0.000018201 -0.000002873 0.000002303 0.000006830 0.000014904 0.000001195 0.000006862 0.000017093 0.000004274 -0.000002248 0.000005235 -0.000015592 0.000000934 0.000010627 0.000002670 -0.000001990 0.000018022 0.000004149 0.000006234 0.000025919 -0.000033844 0.000002952 -0.000002997 -0.000005695 -0.000006738 0.000019578 -0.000003730 -0.000004825 -0.000001330 -0.000019960 -0.000009975 0.000013651 -0.000008490 0.000002208 0.000030024 0.000009411 0.000009808 0.000021624 -0.000043887 -0.000010146 -0.000004536 -0.000005766 0.000006352 -0.000000554 -0.000006310 -0.000004787 -0.000003941 0.000033036 0.000010971 -0.000010139 -0.000012121 -0.000000694 -0.000043545 0.000032790 -0.000004932 -0.000017731 -0.000001029 -0.000018587 -0.000036505 0.000009663 -0.000005893 -0.000014217 0.000000403 0.000010542 -0.000019874 0.000031584 0.000000536 -0.000026462 0.000018260 -0.000003545 0.000016132 0.000000648 -0.000004928 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:.2109,-1.5022,1.2008;-.3383,-.8726,.0514;-.8421,-1.8551,2.0783;.9244,-2.6439,.8158;1.3299,-.7791,2.7243;-2.741,.8452,.6194;2.6885,-.0744,-1.498;-1.8549,1.6369,-1.1135;.4202,2.5734,2.1429;-1.533,1.8192,.8025;.563,1.1064,1.6083;3.0977,.5607,-2.8762;1.551,1.9969,-1.6046;.8468,2.5271,-.3121;-3.9194,-1.2135,1.168;-2.4583,-1.1439,1.6825;-.305,-.9858,-1.7831;.6799,-.2811,-2.7242;-.4839,2.2083,-1.8115;-1.0389,.8004,-2.3387;2.776,-1.8812,-.1863;2.5553,-.6314,.6304;1.1008,-.5063,1.8299;-2.329,1.6641,.2588;.2438,2.0158,1.3785;2.3611,.4731,-2.263;.9037,2.654,-1.2791;-3.2364,-.6029,1.4588;-.2612,-.5272,-2.6392;-1.3582,1.7234,-2.0387;3.0659,-.9604,-.1349; Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization 9-agua-BF3/ CONF96 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:.2109,-1.5022,1.2008;-.3383,-.8726,.0514;-.8421,-1.8551,2.0783;.9244,-2.6439,.8158;1.3299,-.7791,2.7243;-2.741,.8452,.6194;2.6885,-.0744,-1.498;-1.8549,1.6369,-1.1135;.4202,2.5734,2.1429;-1.533,1.8192,.8025;.563,1.1064,1.6083;3.0977,.5607,-2.8762;1.551,1.9969,-1.6046;.8468,2.5271,-.3121;-3.9194,-1.2135,1.168;-2.4583,-1.1439,1.6825;-.305,-.9858,-1.7831;.6799,-.2811,-2.7242;-.4839,2.2083,-1.8115;-1.0389,.8004,-2.3387;2.776,-1.8812,-.1863;2.5553,-.6314,.6304;1.1008,-.5063,1.8299;-2.329,1.6641,.2588;.2438,2.0158,1.3785;2.3611,.4731,-2.263;.9037,2.654,-1.2791;-3.2364,-.6029,1.4588;-.2612,-.5272,-2.6392;-1.3582,1.7234,-2.0387;3.0659,-.9604,-.1349; Optimization 9-agua-BF3/ CONF96 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/CONF96/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 2 3 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 31 24 30 25 24 25 23 25 26 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4209 1.4154 1.4003 1.4763 1.8383 1.8096 0.9628 0.985 1.7456 0.9961 1.669 1.4522 1.0537 0.9625 0.9764 1.8781 1.7144 0.9908 0.9624 1.8471 0.9782 1.8664 0.9769 0.9611 0.9737 0.9722 0.9765 1.5517 1.0253 1.5677 1.0217 0.9667 1.8894 0.977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 24 26 25 2 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 2 3 10 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9273 109.6247 106.1895 110.255 110.6377 111.1018 140.6177 115.5249 163.4803 164.3834 161.991 148.2737 110.3714 112.9763 98.5565 117.4742 112.8209 102.8139 117.8359 105.6183 105.2472 118.5329 106.7676 120.0997 106.2487 93.239 110.9424 106.7233 108.8972 119.1901 106.297 106.5331 104.496 125.6745 110.1561 106.5255 103.823 102.0292 106.3386 104.2548 109.3313 103.0502 113.2268 110.0453 101.8673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 26 24 23 3 27 29 23 24 26 24 23 3 27 29 23 6 7 8 11 16 19 20 22 6 7 8 11 16 19 20 22 28 31 30 25 28 30 30 31 28 31 30 25 28 30 30 31 1 2 1 6 9 1 3 13 1 2 1 6 9 1 3 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7387 178.116 177.6624 169.2885 167.1129 176.1268 182.1028 172.5488 182.1387 191.2394 185.8194 178.6513 181.4058 167.7125 202.8506 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 1 1 5 5 11 11 8 8 10 10 6 6 10 10 12 12 13 13 25 25 24 24 24 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 10 10 10 10 10 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 28 28 28 28 30 30 30 30 31 31 31 31 24 24 25 25 25 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 30 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 7 21 7 21 7 21 15 16 15 16 19 20 19 20 21 22 21 22 6 8 9 11 14 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 19 -127.5868 -6.8677 113.2338 -11.6466 -131.9778 104.72 165.5873 31.8008 -76.1018 47.5356 -86.2509 165.8464 -75.2756 150.9379 43.0353 -137.6237 -25.2029 114.0846 144.7117 16.022 -82.3251 13.7189 -114.9708 146.6821 -111.1732 120.1372 21.7901 82.0314 -32.2298 -164.7653 80.9734 -32.2341 -146.4953 -54.3017 75.468 -168.1922 -38.4225 -134.8284 -27.2811 -18.7323 88.815 -99.5789 148.6039 129.7283 17.9111 114.209 -11.1524 154.6519 -85.3152 27.6012 -94.3422 142.9997 90.1964 -20.8316 -146.5864 -20.7267 88.0412 -102.5254 9.921 77.0551 -33.3489 121.921 10.4023 11.7794 -99.7392 -14.6181 92.7687 -121.4776 -14.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00029 0.00048 0.00077 0.00092 0.00126 0.00182 0.00209 0.00238 0.00327 0.00411 0.00453 0.00500 0.00569 0.00593 0.00671 0.00682 0.00792 0.00848 0.00927 0.00972 0.01056 0.01108 0.01169 0.01184 0.01283 0.01364 0.01431 0.01497 0.01652 0.01735 0.01755 0.01785 0.01876 0.01937 0.02047 0.02106 0.02292 0.02311 0.02454 0.02566 0.02616 0.02780 0.03072 0.03209 0.03452 0.03648 0.03803 0.03947 0.04280 0.05189 0.05679 0.06054 0.06111 0.06217 0.06547 0.07014 0.07187 0.07389 0.08155 0.09282 0.09931 0.11637 0.12824 0.20649 0.24020 0.25178 0.25925 0.28638 0.35216 0.37173 0.39457 0.39831 0.41773 0.44036 0.44916 0.45404 0.47067 0.47372 0.48342 0.48670 0.49320 0.52377 0.53530 0.53862 0.53921 0.54376 Angle between quadratic step and forces= 73.48 degrees. 1 2 3 0.00144825 0.00000266 0.00000000 0.00000281 0.00000088 0.00000088 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.68504 2.67479 2.64624 2.78987 3.47387 3.41960 1.81935 1.86142 3.29875 1.88234 3.15391 2.74420 1.99117 1.81877 1.84505 3.54917 3.23965 1.87237 1.81876 3.49052 1.84845 3.52696 1.84607 1.81622 1.83999 1.83712 1.84533 2.93220 1.93746 2.96249 1.93065 1.82676 3.57050 1.84625 1.90114 1.91331 1.85336 1.92431 1.93099 1.93909 2.45424 2.01629 2.85327 2.86903 2.82728 2.58786 1.92634 1.97181 1.72013 2.05031 1.96910 1.79444 2.05662 1.84339 1.83691 2.06879 1.86345 2.09613 1.85439 1.62733 1.93631 1.86267 1.90061 2.08026 1.85523 1.85935 1.82380 2.19343 1.92259 1.85922 1.81205 1.78075 1.85596 1.81959 1.90819 1.79857 1.97618 1.92065 1.77792 3.01505 3.03231 3.10871 3.10079 2.95464 2.91667 3.07399 3.17829 3.01154 3.17892 3.33776 3.24316 3.11805 3.16613 2.92714 3.54041 -2.22681 -0.11986 1.97630 -0.20327 -2.30345 1.82771 2.89004 0.55503 -1.32823 0.82965 -1.50536 2.89457 -1.31381 2.63436 0.75111 -2.40199 -0.43987 1.99115 2.52570 0.27964 -1.43684 0.23944 -2.00662 2.56009 -1.94034 2.09679 0.38031 1.43172 -0.56252 -2.87570 1.41325 -0.56259 -2.55683 -0.94774 1.31717 -2.93551 -0.67060 -2.35320 -0.47615 -0.32694 1.55011 -1.73798 2.59363 2.26419 0.31261 1.99332 -0.19465 2.69918 -1.48903 0.48173 -1.64658 2.49582 1.57422 -0.36358 -2.55841 -0.36175 1.53661 -1.78941 0.17315 1.34487 -0.58205 2.12792 0.18156 0.20559 -1.74078 -0.25513 1.61912 -2.12018 -0.24593 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 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-1.31441 2.63395 0.75033 -2.40338 -0.44004 1.98889 2.52834 0.27986 -1.43665 0.24232 -2.00616 2.56051 -1.93806 2.09665 0.38013 1.43012 -0.56274 -2.87768 1.41265 -0.56346 -2.55631 -0.94553 1.31712 -2.93304 -0.67040 -2.35173 -0.47454 -0.32572 1.55147 -1.73979 2.59267 2.26354 0.31281 1.99155 -0.19588 2.69935 -1.48761 0.48138 -1.64719 2.49658 1.57362 -0.36429 -2.55204 -0.35312 1.54539 -1.79790 0.16472 1.34349 -0.58333 2.12911 0.18245 0.20653 -1.74013 -0.25538 1.61905 -2.12040 -0.24598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.006073 0.001449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.807073e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.6136026481 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) -0.0343950302 0.000000 1.420863 0.000000 1.415435 2.308031 0.000000 1.400331 2.305705 2.310146 0.000000 2.023865 3.152093 2.508516 2.698907 0.000000 3.816034 3.007780 3.609100 5.064422 4.862246 0.000000 3.931881 3.492707 5.331515 3.881713 4.491076 5.899869 0.000000 4.413266 3.155119 4.838042 5.456398 5.541561 2.101166 4.870190 0.000000 4.188235 4.101757 4.605271 5.406998 3.522046 3.911613 5.041051 4.081383 0.000000 3.772416 3.039261 3.950321 5.094944 4.317509 1.562497 5.167052 1.951361 2.486080 0.000000 2.663548 2.674419 3.311386 3.850135 2.321382 3.458666 3.944750 3.679115 1.567878 2.355950 0.000000 5.404619 4.736157 6.775260 5.350064 6.023719 6.811077 1.571696 5.365974 6.034191 6.046436 5.180072 0.000000 4.680712 3.813909 5.841906 5.271460 5.147276 4.969274 2.365539 3.459898 3.956626 3.916143 3.477331 2.464171 0.000000 4.350650 3.618684 5.269715 5.293203 4.514914 4.070513 3.400888 2.955378 2.492277 2.721567 2.405632 3.937994 1.564423 0.000000 4.140491 3.766567 3.272553 5.062866 5.492308 2.434696 7.215836 4.194241 5.841429 3.876264 5.066247 8.291088 6.922311 6.236934 0.000000 2.735945 2.688597 1.809575 3.800586 3.945771 2.273017 6.143997 3.989271 4.723952 3.226524 3.767947 7.386235 6.061683 5.327173 1.550530 0.000000 3.071792 1.838294 3.994233 3.318888 4.799139 3.880581 3.142063 3.119125 5.348549 4.007592 4.078224 3.894182 3.517521 3.978811 4.671665 4.083146 0.000000 4.137150 3.015077 5.278002 4.263140 5.509661 4.914367 2.362337 3.563443 5.648387 4.663173 4.550737 2.564652 2.683579 3.705676 6.096862 5.478302 1.533720 0.000000 4.829478 3.603294 5.636435 5.694752 5.726100 3.586354 3.920848 1.641163 4.072912 2.843393 3.742381 4.083628 2.056268 2.029978 5.691074 5.229101 3.199196 2.895564 0.000000 4.403627 3.000487 5.157539 5.066505 5.808663 3.413213 3.919887 1.693144 5.035656 3.339036 4.270693 4.178251 2.945846 3.262624 4.964900 4.686743 2.009475 2.067000 1.602496 0.000000 2.940616 3.282168 4.268456 2.239283 3.431764 6.206461 2.234387 5.889140 5.551388 5.765215 4.128380 3.647123 4.307186 4.813585 6.863538 5.606645 3.583861 3.659920 5.476507 5.135925 0.000000 2.565066 2.960764 3.890509 2.596966 2.430617 5.498323 2.204042 5.257022 4.137301 4.769608 2.818818 3.743130 3.593309 3.712626 6.522960 5.148405 3.759170 3.859123 4.823230 4.876889 1.509111 0.000000 1.476337 2.316926 2.378248 2.372573 0.962756 4.248714 3.712362 4.689673 3.169433 3.660642 1.714351 5.222318 4.273639 3.722098 5.112793 3.618841 3.906359 4.579015 4.810402 4.864498 2.959976 1.889430 0.000000 4.166960 3.231229 4.231496 5.427165 5.043374 0.985021 5.593205 1.452168 3.454696 0.976361 3.239716 6.363568 4.317102 3.340183 3.411171 3.150901 3.909965 4.662142 2.826117 3.026163 6.231240 5.409618 4.352303 0.000000 3.522592 3.231549 4.080726 4.742679 3.286702 3.294757 4.315080 3.280006 0.962453 1.878140 0.990813 5.325861 3.257009 1.866389 5.272970 4.168610 4.393905 4.722099 3.277673 4.115897 4.903792 3.593148 2.701668 2.827859 0.000000 4.530129 3.801835 5.875963 4.610709 5.244439 5.871795 0.996093 4.522191 5.252645 5.135414 4.315210 0.962446 1.847105 3.212144 7.352547 6.434905 3.076759 1.899427 3.362819 3.416525 3.166606 3.103080 4.393034 5.456632 4.485922 0.000000 4.889106 3.968634 5.886544 5.697149 5.291054 4.489959 3.267736 2.944808 3.456929 3.311640 3.293662 3.427366 0.978159 0.976899 6.648871 5.873510 3.868245 3.279258 1.551653 2.886597 5.026736 4.143450 4.437556 3.714214 2.811696 2.801557 0.000000 3.572018 3.233038 2.772036 4.678859 4.741708 1.745622 6.642744 3.679948 4.891596 3.033011 4.168867 7.763179 6.250008 5.441164 0.961103 0.973682 4.387432 5.739202 5.116078 4.606505 6.363142 5.850727 4.354174 2.720787 4.356141 6.807441 5.936677 0.000000 3.989778 2.713775 4.935033 4.221743 5.600158 4.318716 3.195015 3.090417 5.739905 4.355189 4.624820 3.538675 3.275020 3.996502 5.324221 4.887151 0.972164 0.976505 2.866611 1.567684 4.132176 4.316659 4.672049 4.180402 4.781622 2.831723 3.650673 5.064646 0.000000 4.833257 3.485424 5.479146 5.694921 6.014555 3.122349 4.460955 1.053681 4.622952 2.848173 4.168034 4.680638 2.954094 2.913671 5.046553 4.824822 2.917907 2.939654 1.025261 1.021658 5.789315 5.290055 5.097481 2.494940 3.785453 3.930205 2.561133 4.601311 2.574680 0.000000 3.198170 3.410421 4.579407 2.885128 3.349814 6.127778 1.668977 5.649615 4.967461 5.454768 3.684417 3.135187 3.633299 4.137460 7.110244 5.818399 3.752350 3.585963 5.045092 4.980672 0.966678 0.976991 2.815660 6.012335 4.371792 2.660937 4.364490 6.510517 4.186783 5.513639 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4173,1.3131,-.0871;.6268,.284,-.6658;2.7755,.9151,-.1073;1.2489,2.4994,-.8119;1.5703,1.9811,1.8172;1.6037,-2.4983,-.0735;-2.4903,1.7499,-.0877;-.4629,-2.6662,-.4138;.194,-.9391,3.2253;.644,-2.1773,1.117;.3751,-.0022,1.9813;-3.9736,1.3917,-.4639;-2.8441,-.4373,.7408;-1.7681,-1.0561,1.6929;3.5412,-1.9695,-1.4498;3.0729,-.8219,-.5182;-.6479,.0328,-1.9664;-2.1674,.1443,-1.7901;-1.9637,-2.1347,-.0156;-1.4191,-1.7565,-1.4745;-.8163,3.2116,-.3199;-.659,2.4077,.9475;.9406,1.4666,1.3017;.7629,-2.7781,.3566;-.0097,-.8623,2.2878;-3.0935,1.012,-.3769;-2.543,-1.2776,1.1409;3.1058,-1.7906,-.6119;-1.4814,-.3881,-2.2369;-1.4326,-2.5247,-.8011;-1.3411,2.8538,.4088; 0.5066349 0.4570470 0.3324491 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= 1.54D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365945 -1012.99444366 1 1.009877485986e+03 -4.613183957787e+03 1.484732820523e+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= 860000000 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 83.02% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.48D+01 9.96D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D+00 1.74D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.28D-02 1.48D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-04 7.70D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-07 2.78D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-10 8.58D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.11D-13 2.85D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.18D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.181 -2.176 93.731 0.731 0.095 87.640 113.599 -0.752 109.724 1.347 0.057 108.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10081S Wed Mar 13 09:10:18 2024 -24.65019 -24.64657 -24.63702 -19.18300 -19.16099 -19.15647 -19.14271 -19.14265 -19.14207 -19.14198 -19.13927 -19.13695 -6.86007 -1.20199 -1.16079 -1.15408 -1.09145 -1.05218 -1.04913 -1.03481 -1.03334 -1.03314 -1.02525 -1.02016 -1.01835 -0.58989 -0.58813 -0.57575 -0.57524 -0.57023 -0.55950 -0.55632 -0.55088 -0.54882 -0.54445 -0.53058 -0.50309 -0.50303 -0.46296 -0.45336 -0.44800 -0.43402 -0.42989 -0.42785 -0.42096 -0.41527 -0.40965 -0.40131 -0.39453 -0.38764 -0.38545 -0.37090 -0.36751 -0.35713 -0.35407 -0.34092 -0.34063 -0.33985 -0.33892 -0.33591 -0.33053 -0.02655 0.00213 0.00919 0.01573 0.03999 0.05490 0.06261 0.06761 0.07855 0.09230 0.09381 0.10411 0.11492 0.11826 0.12330 0.12598 0.12978 0.14223 0.14545 0.15100 0.15657 0.16244 0.16886 0.17525 0.17866 0.18260 0.19103 0.19875 0.19940 0.20218 0.20760 0.21175 0.21911 0.22293 0.22634 0.23048 0.23560 0.23762 0.24268 0.24865 0.25320 0.25650 0.26295 0.26613 0.26910 0.27346 0.28055 0.28484 0.29065 0.29555 0.29895 0.30197 0.31094 0.31910 0.32283 0.33436 0.33622 0.34926 0.36022 0.36579 0.37602 0.39150 0.40076 0.41025 0.42350 0.42686 0.44963 0.45134 0.46765 0.48285 0.48471 0.48772 0.49881 0.50667 0.51191 0.51834 0.53209 0.54515 0.55239 0.56000 0.56277 0.56719 0.57996 0.58526 0.59193 0.60981 0.61381 0.61544 0.62644 0.62840 0.63697 0.64822 0.66222 0.66733 0.68835 0.76707 0.92040 0.92920 0.94309 0.95458 0.96317 0.96635 0.96964 0.98338 0.98520 0.99150 1.00143 1.00497 1.01828 1.03140 1.03908 1.04264 1.05207 1.05744 1.05830 1.06415 1.07342 1.07793 1.09218 1.10852 1.11098 1.12466 1.14071 1.15616 1.19778 1.21206 1.23212 1.25149 1.25681 1.27168 1.28028 1.28764 1.29277 1.31254 1.32472 1.33079 1.33702 1.34250 1.35220 1.36156 1.38390 1.39069 1.39644 1.39970 1.40509 1.40903 1.42703 1.43879 1.44727 1.45777 1.46381 1.48011 1.48671 1.50416 1.50973 1.52317 1.53027 1.54898 1.56328 1.56583 1.57433 1.58715 1.59157 1.60441 1.61849 1.62926 1.64752 1.66569 1.67663 1.67935 1.69148 1.71300 1.72156 1.74329 1.75699 1.77348 1.80065 1.80723 1.82319 1.84440 1.85649 1.97256 2.00630 2.01670 2.02201 2.03380 2.06151 2.11993 2.12893 2.14988 2.18531 2.19496 2.20936 2.22399 2.23692 2.26608 2.27973 2.29678 2.30437 2.31531 2.34903 2.37286 2.40130 2.40651 2.44263 2.45796 2.48071 2.51622 2.53711 2.59882 2.62938 2.64133 2.66343 2.68168 2.68977 2.71189 2.71699 2.73229 2.74650 2.76576 2.82384 2.83871 2.85620 2.91506 3.04788 3.05896 3.07052 3.08808 3.10527 3.10990 3.11457 3.12484 3.13141 3.13462 3.14244 3.14822 3.15207 3.15549 3.16757 3.20741 3.21143 3.28303 3.29228 3.29980 3.30325 3.31119 3.32294 3.32882 3.34048 3.35126 3.50207 3.50798 3.64772 3.66085 3.68603 3.70088 3.71519 3.73217 3.75724 3.79163 3.80352 3.80670 3.83063 3.83603 3.83947 3.85447 3.86236 3.87872 3.88037 3.88802 3.89351 3.89565 3.90792 3.91414 3.92862 3.94527 3.96619 3.97694 4.09245 4.23577 4.25049 4.36590 4.65537 4.69021 4.94971 4.98360 4.98868 4.99221 5.00272 5.00912 5.01665 5.13542 5.19673 5.29811 5.34922 5.36601 5.38904 5.41643 5.42688 5.46105 5.48902 5.54778 5.63161 5.64113 5.64406 5.64770 5.65446 5.66701 5.68113 5.73066 5.76656 6.32689 6.35830 6.39840 6.41890 6.46190 6.49316 6.56187 6.64291 6.68604 14.56350 49.87278 49.87804 49.88114 49.89874 49.90500 49.91959 49.92828 49.94818 49.96283 66.83679 66.85536 66.86448 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 0.906321 -0.435987 -0.338657 -0.403650 0.292924 0.438618 0.448159 0.470805 0.300582 0.336810 0.399501 0.314892 0.361974 0.341169 0.279720 0.297716 0.271146 0.334112 0.406652 0.434705 0.278866 0.348017 -0.845329 -0.695754 -0.726312 -0.793821 -0.617956 -0.625951 -0.549680 -0.612348 -0.617243 -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 0.906321 -0.435987 -0.338657 -0.403650 -0.552405 0.079674 -0.026229 -0.030771 0.085187 -0.048515 0.055579 0.699814 0.009639 0.00000 -4.64669512e-01 3.71940969e-01 8.72057503e-01 9.81806230e+01 -2.17634008e+00 9.37313999e+01 7.31491061e-01 9.53381946e-02 8.76396662e+01 -4.2981 -3.1060 -0.0004 -0.0004 0.0003 3.9665 34.0814 46.3385 49.8038 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 34.0801 46.3349 49.8028 61.5262 70.7482 76.7734 80.3433 93.7505 99.8419 104.2664 123.3718 154.7242 161.3709 169.0224 174.9737 180.3982 186.0002 204.0866 224.8502 234.4827 258.3205 295.6041 308.5306 318.3464 338.0624 346.2968 347.8241 364.4356 366.6683 391.8200 410.9289 425.1021 447.1428 475.0267 486.5175 501.7969 518.3800 539.0938 560.8770 590.3356 621.4585 660.2073 691.7233 704.5660 711.7227 747.7223 790.6885 814.5944 829.7864 831.0072 874.3791 896.2079 951.3970 1002.2085 1008.7309 1017.2360 1066.8285 1071.5336 1166.0241 1432.7855 1642.3392 1658.0234 1668.7876 1690.4727 1702.6541 1715.2864 1729.0258 1789.4607 1861.8670 2263.0907 2678.7245 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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/ CONF96 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 1105.6136026481 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) -0.0343950302 0.000000 1.420863 0.000000 1.415435 2.308031 0.000000 1.400331 2.305705 2.310146 0.000000 2.023865 3.152093 2.508516 2.698907 0.000000 3.816034 3.007780 3.609100 5.064422 4.862246 0.000000 3.931881 3.492707 5.331515 3.881713 4.491076 5.899869 0.000000 4.413266 3.155119 4.838042 5.456398 5.541561 2.101166 4.870190 0.000000 4.188235 4.101757 4.605271 5.406998 3.522046 3.911613 5.041051 4.081383 0.000000 3.772416 3.039261 3.950321 5.094944 4.317509 1.562497 5.167052 1.951361 2.486080 0.000000 2.663548 2.674419 3.311386 3.850135 2.321382 3.458666 3.944750 3.679115 1.567878 2.355950 0.000000 5.404619 4.736157 6.775260 5.350064 6.023719 6.811077 1.571696 5.365974 6.034191 6.046436 5.180072 0.000000 4.680712 3.813909 5.841906 5.271460 5.147276 4.969274 2.365539 3.459898 3.956626 3.916143 3.477331 2.464171 0.000000 4.350650 3.618684 5.269715 5.293203 4.514914 4.070513 3.400888 2.955378 2.492277 2.721567 2.405632 3.937994 1.564423 0.000000 4.140491 3.766567 3.272553 5.062866 5.492308 2.434696 7.215836 4.194241 5.841429 3.876264 5.066247 8.291088 6.922311 6.236934 0.000000 2.735945 2.688597 1.809575 3.800586 3.945771 2.273017 6.143997 3.989271 4.723952 3.226524 3.767947 7.386235 6.061683 5.327173 1.550530 0.000000 3.071792 1.838294 3.994233 3.318888 4.799139 3.880581 3.142063 3.119125 5.348549 4.007592 4.078224 3.894182 3.517521 3.978811 4.671665 4.083146 0.000000 4.137150 3.015077 5.278002 4.263140 5.509661 4.914367 2.362337 3.563443 5.648387 4.663173 4.550737 2.564652 2.683579 3.705676 6.096862 5.478302 1.533720 0.000000 4.829478 3.603294 5.636435 5.694752 5.726100 3.586354 3.920848 1.641163 4.072912 2.843393 3.742381 4.083628 2.056268 2.029978 5.691074 5.229101 3.199196 2.895564 0.000000 4.403627 3.000487 5.157539 5.066505 5.808663 3.413213 3.919887 1.693144 5.035656 3.339036 4.270693 4.178251 2.945846 3.262624 4.964900 4.686743 2.009475 2.067000 1.602496 0.000000 2.940616 3.282168 4.268456 2.239283 3.431764 6.206461 2.234387 5.889140 5.551388 5.765215 4.128380 3.647123 4.307186 4.813585 6.863538 5.606645 3.583861 3.659920 5.476507 5.135925 0.000000 2.565066 2.960764 3.890509 2.596966 2.430617 5.498323 2.204042 5.257022 4.137301 4.769608 2.818818 3.743130 3.593309 3.712626 6.522960 5.148405 3.759170 3.859123 4.823230 4.876889 1.509111 0.000000 1.476337 2.316926 2.378248 2.372573 0.962756 4.248714 3.712362 4.689673 3.169433 3.660642 1.714351 5.222318 4.273639 3.722098 5.112793 3.618841 3.906359 4.579015 4.810402 4.864498 2.959976 1.889430 0.000000 4.166960 3.231229 4.231496 5.427165 5.043374 0.985021 5.593205 1.452168 3.454696 0.976361 3.239716 6.363568 4.317102 3.340183 3.411171 3.150901 3.909965 4.662142 2.826117 3.026163 6.231240 5.409618 4.352303 0.000000 3.522592 3.231549 4.080726 4.742679 3.286702 3.294757 4.315080 3.280006 0.962453 1.878140 0.990813 5.325861 3.257009 1.866389 5.272970 4.168610 4.393905 4.722099 3.277673 4.115897 4.903792 3.593148 2.701668 2.827859 0.000000 4.530129 3.801835 5.875963 4.610709 5.244439 5.871795 0.996093 4.522191 5.252645 5.135414 4.315210 0.962446 1.847105 3.212144 7.352547 6.434905 3.076759 1.899427 3.362819 3.416525 3.166606 3.103080 4.393034 5.456632 4.485922 0.000000 4.889106 3.968634 5.886544 5.697149 5.291054 4.489959 3.267736 2.944808 3.456929 3.311640 3.293662 3.427366 0.978159 0.976899 6.648871 5.873510 3.868245 3.279258 1.551653 2.886597 5.026736 4.143450 4.437556 3.714214 2.811696 2.801557 0.000000 3.572018 3.233038 2.772036 4.678859 4.741708 1.745622 6.642744 3.679948 4.891596 3.033011 4.168867 7.763179 6.250008 5.441164 0.961103 0.973682 4.387432 5.739202 5.116078 4.606505 6.363142 5.850727 4.354174 2.720787 4.356141 6.807441 5.936677 0.000000 3.989778 2.713775 4.935033 4.221743 5.600158 4.318716 3.195015 3.090417 5.739905 4.355189 4.624820 3.538675 3.275020 3.996502 5.324221 4.887151 0.972164 0.976505 2.866611 1.567684 4.132176 4.316659 4.672049 4.180402 4.781622 2.831723 3.650673 5.064646 0.000000 4.833257 3.485424 5.479146 5.694921 6.014555 3.122349 4.460955 1.053681 4.622952 2.848173 4.168034 4.680638 2.954094 2.913671 5.046553 4.824822 2.917907 2.939654 1.025261 1.021658 5.789315 5.290055 5.097481 2.494940 3.785453 3.930205 2.561133 4.601311 2.574680 0.000000 3.198170 3.410421 4.579407 2.885128 3.349814 6.127778 1.668977 5.649615 4.967461 5.454768 3.684417 3.135187 3.633299 4.137460 7.110244 5.818399 3.752350 3.585963 5.045092 4.980672 0.966678 0.976991 2.815660 6.012335 4.371792 2.660937 4.364490 6.510517 4.186783 5.513639 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4173,1.3131,-.0871;.6268,.284,-.6658;2.7755,.9151,-.1073;1.2489,2.4994,-.8119;1.5703,1.9811,1.8172;1.6037,-2.4983,-.0735;-2.4903,1.7499,-.0877;-.4629,-2.6662,-.4138;.194,-.9391,3.2253;.644,-2.1773,1.117;.3751,-.0022,1.9813;-3.9736,1.3917,-.4639;-2.8441,-.4373,.7408;-1.7681,-1.0561,1.6929;3.5412,-1.9695,-1.4498;3.0729,-.8219,-.5182;-.6479,.0328,-1.9664;-2.1674,.1443,-1.7901;-1.9637,-2.1347,-.0156;-1.4191,-1.7565,-1.4745;-.8163,3.2116,-.3199;-.659,2.4077,.9475;.9406,1.4666,1.3017;.7629,-2.7781,.3566;-.0097,-.8623,2.2878;-3.0935,1.012,-.3769;-2.543,-1.2776,1.1409;3.1058,-1.7906,-.6119;-1.4814,-.3881,-2.2369;-1.4326,-2.5247,-.8011;-1.3411,2.8538,.4088; 0.5066349 0.4570470 0.3324491 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= 1.54D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365946 -1012.99444366 1 1.009877460314e+03 -4.613183950237e+03 1.484732838646e+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. PT91.200S Wed Mar 13 09:10:30 2024 -24.65019 -24.64657 -24.63702 -19.18300 -19.16099 -19.15647 -19.14271 -19.14265 -19.14207 -19.14198 -19.13927 -19.13695 -6.86007 -1.20199 -1.16079 -1.15408 -1.09145 -1.05218 -1.04913 -1.03481 -1.03334 -1.03314 -1.02525 -1.02016 -1.01835 -0.58989 -0.58813 -0.57575 -0.57524 -0.57023 -0.55950 -0.55632 -0.55088 -0.54882 -0.54445 -0.53058 -0.50309 -0.50303 -0.46296 -0.45336 -0.44800 -0.43402 -0.42989 -0.42785 -0.42096 -0.41527 -0.40965 -0.40131 -0.39453 -0.38764 -0.38545 -0.37090 -0.36751 -0.35713 -0.35407 -0.34092 -0.34063 -0.33985 -0.33892 -0.33591 -0.33053 -0.02655 0.00213 0.00919 0.01573 0.03999 0.05490 0.06261 0.06761 0.07855 0.09230 0.09381 0.10411 0.11492 0.11826 0.12330 0.12598 0.12978 0.14223 0.14545 0.15100 0.15657 0.16244 0.16886 0.17525 0.17866 0.18260 0.19103 0.19875 0.19940 0.20218 0.20760 0.21175 0.21911 0.22293 0.22634 0.23048 0.23560 0.23762 0.24268 0.24865 0.25320 0.25650 0.26295 0.26613 0.26910 0.27346 0.28055 0.28484 0.29065 0.29555 0.29895 0.30197 0.31094 0.31910 0.32283 0.33436 0.33622 0.34926 0.36022 0.36579 0.37602 0.39150 0.40076 0.41025 0.42350 0.42686 0.44963 0.45134 0.46765 0.48285 0.48471 0.48772 0.49881 0.50667 0.51191 0.51834 0.53209 0.54515 0.55239 0.56000 0.56277 0.56719 0.57996 0.58526 0.59193 0.60981 0.61381 0.61544 0.62644 0.62840 0.63697 0.64822 0.66222 0.66733 0.68835 0.76707 0.92040 0.92920 0.94309 0.95458 0.96317 0.96635 0.96964 0.98338 0.98520 0.99150 1.00143 1.00497 1.01828 1.03140 1.03908 1.04264 1.05207 1.05744 1.05830 1.06415 1.07342 1.07793 1.09218 1.10852 1.11098 1.12466 1.14071 1.15616 1.19778 1.21206 1.23212 1.25149 1.25681 1.27168 1.28028 1.28764 1.29277 1.31254 1.32472 1.33079 1.33702 1.34250 1.35220 1.36156 1.38390 1.39069 1.39644 1.39970 1.40509 1.40903 1.42703 1.43879 1.44727 1.45777 1.46381 1.48011 1.48671 1.50416 1.50973 1.52317 1.53027 1.54898 1.56328 1.56583 1.57433 1.58715 1.59157 1.60441 1.61849 1.62926 1.64752 1.66569 1.67663 1.67935 1.69148 1.71300 1.72156 1.74329 1.75699 1.77348 1.80065 1.80723 1.82319 1.84440 1.85649 1.97256 2.00630 2.01670 2.02201 2.03380 2.06151 2.11993 2.12893 2.14988 2.18531 2.19496 2.20936 2.22399 2.23692 2.26608 2.27973 2.29678 2.30437 2.31531 2.34903 2.37286 2.40130 2.40651 2.44263 2.45796 2.48071 2.51622 2.53711 2.59882 2.62938 2.64133 2.66343 2.68168 2.68977 2.71189 2.71699 2.73229 2.74650 2.76576 2.82384 2.83871 2.85620 2.91506 3.04788 3.05896 3.07052 3.08808 3.10527 3.10990 3.11457 3.12484 3.13141 3.13462 3.14244 3.14822 3.15207 3.15549 3.16757 3.20741 3.21143 3.28303 3.29228 3.29980 3.30325 3.31119 3.32294 3.32882 3.34048 3.35126 3.50207 3.50798 3.64772 3.66085 3.68603 3.70088 3.71519 3.73217 3.75724 3.79163 3.80352 3.80670 3.83063 3.83603 3.83947 3.85447 3.86236 3.87872 3.88037 3.88802 3.89351 3.89565 3.90792 3.91414 3.92862 3.94527 3.96619 3.97694 4.09245 4.23577 4.25049 4.36590 4.65537 4.69021 4.94971 4.98360 4.98868 4.99221 5.00272 5.00912 5.01665 5.13542 5.19673 5.29811 5.34922 5.36601 5.38904 5.41643 5.42688 5.46105 5.48902 5.54778 5.63161 5.64113 5.64406 5.64770 5.65447 5.66701 5.68113 5.73066 5.76656 6.32689 6.35830 6.39840 6.41890 6.46190 6.49316 6.56187 6.64291 6.68604 14.56350 49.87278 49.87805 49.88114 49.89874 49.90500 49.91959 49.92828 49.94818 49.96283 66.83679 66.85536 66.86448 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 0.906321 -0.435987 -0.338657 -0.403650 0.292924 0.438619 0.448158 0.470805 0.300582 0.336810 0.399500 0.314891 0.361974 0.341169 0.279720 0.297715 0.271146 0.334112 0.406652 0.434705 0.278866 0.348017 -0.845329 -0.695755 -0.726311 -0.793821 -0.617956 -0.625950 -0.549680 -0.612347 -0.617243 -0.00000 -1.1811 0.9454 2.2165 2.6836 -76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330 3.2628 -10.9554 7.6926 -8.8250 1.8021 3.9330 -33.1748 26.3296 49.8319 4.6217 19.0432 -31.4970 34.8677 -3.0460 -7.8460 27.5362 -1584.9548 -1759.1680 -620.1101 -154.4716 -13.0741 5.2318 5.6260 -20.0564 -20.6843 -582.6679 -396.6782 -363.1269 56.7925 18.8910 -27.8476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944437 RMSD=4.356e-09 Dipole=0.8561782,0.5225427,0.3296196 Quadrupole=3.4268845,-7.246684,3.8197995,5.6777955,-1.9529543,5.5123799 PG=C01 [X(B1F3H18O9)] 0 0.2109176971 -1.5021503453 1.2007526886 0 -0.338289571 -0.8726149058 0.051444945 0 -0.8421258997 -1.8550570815 2.0782566574 0 0.9244260489 -2.6439291744 0.8158194907 0 1.3299012365 -0.7791419431 2.7242888057 0 -2.7410143011 0.8452470592 0.6194272862 0 2.6884649309 -0.0744462943 -1.497970526 0 -1.8549213604 1.636862856 -1.1135127551 0 0.4201935361 2.5733607764 2.1429434725 0 -1.5329836571 1.8191880566 0.8024529477 0 0.5629674113 1.1063841091 1.6083056507 0 3.0977067436 0.5606511956 -2.8761582467 0 1.5509719341 1.9969102754 -1.6045806563 0 0.8468290943 2.5271201314 -0.3121098028 0 -3.9193674675 -1.213461012 1.168015395 0 -2.4583406729 -1.1438643534 1.682506496 0 -0.3049819631 -0.9857959715 -1.7830589594 0 0.6798975036 -0.2810976146 -2.7241801265 0 -0.4839080634 2.2082654086 -1.8115370105 0 -1.0388958962 0.8004198581 -2.338748789 0 2.776024666 -1.8811637865 -0.1862576725 0 2.5552903093 -0.6314378769 0.6303684875 0 1.1008360865 -0.5062535223 1.8298833732 0 -2.3290225624 1.6640797717 0.2588134391 0 0.2437774673 2.0157990392 1.3785369903 0 2.3610668392 0.4730784674 -2.2629733174 0 0.9036695779 2.6540481727 -1.2790583079 0 -3.2364191566 -0.6029328552 1.4588000815 0 -0.2612467788 -0.5272275873 -2.6391580473 0 -1.3582112702 1.7233586929 -2.0387372323 0 3.0659075381 -0.9604075463 -0.1348507572 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-1.5022,1.2008;-.3383,-.8726,.0514;-.8421,-1.8551,2.0783;.9244,-2.6439,.8158;1.3299,-.7791,2.7243;-2.741,.8452,.6194;2.6885,-.0744,-1.498;-1.8549,1.6369,-1.1135;.4202,2.5734,2.1429;-1.533,1.8192,.8025;.563,1.1064,1.6083;3.0977,.5607,-2.8762;1.551,1.9969,-1.6046;.8468,2.5271,-.3121;-3.9194,-1.2135,1.168;-2.4583,-1.1439,1.6825;-.305,-.9858,-1.7831;.6799,-.2811,-2.7242;-.4839,2.2083,-1.8115;-1.0389,.8004,-2.3387;2.776,-1.8812,-.1863;2.5553,-.6314,.6304;1.1008,-.5063,1.8299;-2.329,1.6641,.2588;.2438,2.0158,1.3785;2.3611,.4731,-2.263;.9037,2.654,-1.2791;-3.2364,-.6029,1.4588;-.2612,-.5272,-2.6392;-1.3582,1.7234,-2.0387;3.0659,-.9604,-.1349; 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/ CONF96 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 1105.6136026481 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) -0.0343950302 0.000000 1.420863 0.000000 1.415435 2.308031 0.000000 1.400331 2.305705 2.310146 0.000000 2.023865 3.152093 2.508516 2.698907 0.000000 3.816034 3.007780 3.609100 5.064422 4.862246 0.000000 3.931881 3.492707 5.331515 3.881713 4.491076 5.899869 0.000000 4.413266 3.155119 4.838042 5.456398 5.541561 2.101166 4.870190 0.000000 4.188235 4.101757 4.605271 5.406998 3.522046 3.911613 5.041051 4.081383 0.000000 3.772416 3.039261 3.950321 5.094944 4.317509 1.562497 5.167052 1.951361 2.486080 0.000000 2.663548 2.674419 3.311386 3.850135 2.321382 3.458666 3.944750 3.679115 1.567878 2.355950 0.000000 5.404619 4.736157 6.775260 5.350064 6.023719 6.811077 1.571696 5.365974 6.034191 6.046436 5.180072 0.000000 4.680712 3.813909 5.841906 5.271460 5.147276 4.969274 2.365539 3.459898 3.956626 3.916143 3.477331 2.464171 0.000000 4.350650 3.618684 5.269715 5.293203 4.514914 4.070513 3.400888 2.955378 2.492277 2.721567 2.405632 3.937994 1.564423 0.000000 4.140491 3.766567 3.272553 5.062866 5.492308 2.434696 7.215836 4.194241 5.841429 3.876264 5.066247 8.291088 6.922311 6.236934 0.000000 2.735945 2.688597 1.809575 3.800586 3.945771 2.273017 6.143997 3.989271 4.723952 3.226524 3.767947 7.386235 6.061683 5.327173 1.550530 0.000000 3.071792 1.838294 3.994233 3.318888 4.799139 3.880581 3.142063 3.119125 5.348549 4.007592 4.078224 3.894182 3.517521 3.978811 4.671665 4.083146 0.000000 4.137150 3.015077 5.278002 4.263140 5.509661 4.914367 2.362337 3.563443 5.648387 4.663173 4.550737 2.564652 2.683579 3.705676 6.096862 5.478302 1.533720 0.000000 4.829478 3.603294 5.636435 5.694752 5.726100 3.586354 3.920848 1.641163 4.072912 2.843393 3.742381 4.083628 2.056268 2.029978 5.691074 5.229101 3.199196 2.895564 0.000000 4.403627 3.000487 5.157539 5.066505 5.808663 3.413213 3.919887 1.693144 5.035656 3.339036 4.270693 4.178251 2.945846 3.262624 4.964900 4.686743 2.009475 2.067000 1.602496 0.000000 2.940616 3.282168 4.268456 2.239283 3.431764 6.206461 2.234387 5.889140 5.551388 5.765215 4.128380 3.647123 4.307186 4.813585 6.863538 5.606645 3.583861 3.659920 5.476507 5.135925 0.000000 2.565066 2.960764 3.890509 2.596966 2.430617 5.498323 2.204042 5.257022 4.137301 4.769608 2.818818 3.743130 3.593309 3.712626 6.522960 5.148405 3.759170 3.859123 4.823230 4.876889 1.509111 0.000000 1.476337 2.316926 2.378248 2.372573 0.962756 4.248714 3.712362 4.689673 3.169433 3.660642 1.714351 5.222318 4.273639 3.722098 5.112793 3.618841 3.906359 4.579015 4.810402 4.864498 2.959976 1.889430 0.000000 4.166960 3.231229 4.231496 5.427165 5.043374 0.985021 5.593205 1.452168 3.454696 0.976361 3.239716 6.363568 4.317102 3.340183 3.411171 3.150901 3.909965 4.662142 2.826117 3.026163 6.231240 5.409618 4.352303 0.000000 3.522592 3.231549 4.080726 4.742679 3.286702 3.294757 4.315080 3.280006 0.962453 1.878140 0.990813 5.325861 3.257009 1.866389 5.272970 4.168610 4.393905 4.722099 3.277673 4.115897 4.903792 3.593148 2.701668 2.827859 0.000000 4.530129 3.801835 5.875963 4.610709 5.244439 5.871795 0.996093 4.522191 5.252645 5.135414 4.315210 0.962446 1.847105 3.212144 7.352547 6.434905 3.076759 1.899427 3.362819 3.416525 3.166606 3.103080 4.393034 5.456632 4.485922 0.000000 4.889106 3.968634 5.886544 5.697149 5.291054 4.489959 3.267736 2.944808 3.456929 3.311640 3.293662 3.427366 0.978159 0.976899 6.648871 5.873510 3.868245 3.279258 1.551653 2.886597 5.026736 4.143450 4.437556 3.714214 2.811696 2.801557 0.000000 3.572018 3.233038 2.772036 4.678859 4.741708 1.745622 6.642744 3.679948 4.891596 3.033011 4.168867 7.763179 6.250008 5.441164 0.961103 0.973682 4.387432 5.739202 5.116078 4.606505 6.363142 5.850727 4.354174 2.720787 4.356141 6.807441 5.936677 0.000000 3.989778 2.713775 4.935033 4.221743 5.600158 4.318716 3.195015 3.090417 5.739905 4.355189 4.624820 3.538675 3.275020 3.996502 5.324221 4.887151 0.972164 0.976505 2.866611 1.567684 4.132176 4.316659 4.672049 4.180402 4.781622 2.831723 3.650673 5.064646 0.000000 4.833257 3.485424 5.479146 5.694921 6.014555 3.122349 4.460955 1.053681 4.622952 2.848173 4.168034 4.680638 2.954094 2.913671 5.046553 4.824822 2.917907 2.939654 1.025261 1.021658 5.789315 5.290055 5.097481 2.494940 3.785453 3.930205 2.561133 4.601311 2.574680 0.000000 3.198170 3.410421 4.579407 2.885128 3.349814 6.127778 1.668977 5.649615 4.967461 5.454768 3.684417 3.135187 3.633299 4.137460 7.110244 5.818399 3.752350 3.585963 5.045092 4.980672 0.966678 0.976991 2.815660 6.012335 4.371792 2.660937 4.364490 6.510517 4.186783 5.513639 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4173,1.3131,-.0871;.6268,.284,-.6658;2.7755,.9151,-.1073;1.2489,2.4994,-.8119;1.5703,1.9811,1.8172;1.6037,-2.4983,-.0735;-2.4903,1.7499,-.0877;-.4629,-2.6662,-.4138;.194,-.9391,3.2253;.644,-2.1773,1.117;.3751,-.0022,1.9813;-3.9736,1.3917,-.4639;-2.8441,-.4373,.7408;-1.7681,-1.0561,1.6929;3.5412,-1.9695,-1.4498;3.0729,-.8219,-.5182;-.6479,.0328,-1.9664;-2.1674,.1443,-1.7901;-1.9637,-2.1347,-.0156;-1.4191,-1.7565,-1.4745;-.8163,3.2116,-.3199;-.659,2.4077,.9475;.9406,1.4666,1.3017;.7629,-2.7781,.3566;-.0097,-.8623,2.2878;-3.0935,1.012,-.3769;-2.543,-1.2776,1.1409;3.1058,-1.7906,-.6119;-1.4814,-.3881,-2.2369;-1.4326,-2.5247,-.8011;-1.3411,2.8538,.4088; 0.5066349 0.4570470 0.3324491 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= 1.54D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365946 -1012.99444366 1 1.009877460314e+03 -4.613183950237e+03 1.484732838646e+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. PT4702S Wed Mar 13 09:21:44 2024 -24.65019 -24.64657 -24.63702 -19.18300 -19.16099 -19.15647 -19.14271 -19.14265 -19.14207 -19.14198 -19.13927 -19.13695 -6.86007 -1.20199 -1.16079 -1.15408 -1.09145 -1.05218 -1.04913 -1.03481 -1.03334 -1.03314 -1.02525 -1.02016 -1.01835 -0.58989 -0.58813 -0.57575 -0.57524 -0.57023 -0.55950 -0.55632 -0.55088 -0.54882 -0.54445 -0.53058 -0.50309 -0.50303 -0.46296 -0.45336 -0.44800 -0.43402 -0.42989 -0.42785 -0.42096 -0.41527 -0.40965 -0.40131 -0.39453 -0.38764 -0.38545 -0.37090 -0.36751 -0.35713 -0.35407 -0.34092 -0.34063 -0.33985 -0.33892 -0.33591 -0.33053 -0.02655 0.00213 0.00919 0.01573 0.03999 0.05490 0.06261 0.06761 0.07855 0.09230 0.09381 0.10411 0.11492 0.11826 0.12330 0.12598 0.12978 0.14223 0.14545 0.15100 0.15657 0.16244 0.16886 0.17525 0.17866 0.18260 0.19103 0.19875 0.19940 0.20218 0.20760 0.21175 0.21911 0.22293 0.22634 0.23048 0.23560 0.23762 0.24268 0.24865 0.25320 0.25650 0.26295 0.26613 0.26910 0.27346 0.28055 0.28484 0.29065 0.29555 0.29895 0.30197 0.31094 0.31910 0.32283 0.33436 0.33622 0.34926 0.36022 0.36579 0.37602 0.39150 0.40076 0.41025 0.42350 0.42686 0.44963 0.45134 0.46765 0.48285 0.48471 0.48772 0.49881 0.50667 0.51191 0.51834 0.53209 0.54515 0.55239 0.56000 0.56277 0.56719 0.57996 0.58526 0.59193 0.60981 0.61381 0.61544 0.62644 0.62840 0.63697 0.64822 0.66222 0.66733 0.68835 0.76707 0.92040 0.92920 0.94309 0.95458 0.96317 0.96635 0.96964 0.98338 0.98520 0.99150 1.00143 1.00497 1.01828 1.03140 1.03908 1.04264 1.05207 1.05744 1.05830 1.06415 1.07342 1.07793 1.09218 1.10852 1.11098 1.12466 1.14071 1.15616 1.19778 1.21206 1.23212 1.25149 1.25681 1.27168 1.28028 1.28764 1.29277 1.31254 1.32472 1.33079 1.33702 1.34250 1.35220 1.36156 1.38390 1.39069 1.39644 1.39970 1.40509 1.40903 1.42703 1.43879 1.44727 1.45777 1.46381 1.48011 1.48671 1.50416 1.50973 1.52317 1.53027 1.54898 1.56328 1.56583 1.57433 1.58715 1.59157 1.60441 1.61849 1.62926 1.64752 1.66569 1.67663 1.67935 1.69148 1.71300 1.72156 1.74329 1.75699 1.77348 1.80065 1.80723 1.82319 1.84440 1.85649 1.97256 2.00630 2.01670 2.02201 2.03380 2.06151 2.11993 2.12893 2.14988 2.18531 2.19496 2.20936 2.22399 2.23692 2.26608 2.27973 2.29678 2.30437 2.31531 2.34903 2.37286 2.40130 2.40651 2.44263 2.45796 2.48071 2.51622 2.53711 2.59882 2.62938 2.64133 2.66343 2.68168 2.68977 2.71189 2.71699 2.73229 2.74650 2.76576 2.82384 2.83871 2.85620 2.91506 3.04788 3.05896 3.07052 3.08808 3.10527 3.10990 3.11457 3.12484 3.13141 3.13462 3.14244 3.14822 3.15207 3.15549 3.16757 3.20741 3.21143 3.28303 3.29228 3.29980 3.30325 3.31119 3.32294 3.32882 3.34048 3.35126 3.50207 3.50798 3.64772 3.66085 3.68603 3.70088 3.71519 3.73217 3.75724 3.79163 3.80352 3.80670 3.83063 3.83603 3.83947 3.85447 3.86236 3.87872 3.88037 3.88802 3.89351 3.89565 3.90792 3.91414 3.92862 3.94527 3.96619 3.97694 4.09245 4.23577 4.25049 4.36590 4.65537 4.69021 4.94971 4.98360 4.98868 4.99221 5.00272 5.00912 5.01665 5.13542 5.19673 5.29811 5.34922 5.36601 5.38904 5.41643 5.42688 5.46105 5.48902 5.54778 5.63161 5.64113 5.64406 5.64770 5.65447 5.66701 5.68113 5.73066 5.76656 6.32689 6.35830 6.39840 6.41890 6.46190 6.49316 6.56187 6.64291 6.68604 14.56350 49.87278 49.87805 49.88114 49.89874 49.90500 49.91959 49.92828 49.94818 49.96283 66.83679 66.85536 66.86448 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 0.906321 -0.435987 -0.338657 -0.403650 0.292924 0.438619 0.448158 0.470805 0.300582 0.336810 0.399500 0.314891 0.361974 0.341169 0.279720 0.297715 0.271146 0.334112 0.406652 0.434705 0.278866 0.348017 -0.845329 -0.695755 -0.726311 -0.793821 -0.617956 -0.625950 -0.549680 -0.612347 -0.617243 -0.00000 -1.1811 0.9454 2.2165 2.6836 -76.9787 -91.1969 -72.5489 -8.8250 1.8021 3.9330 3.2628 -10.9554 7.6926 -8.8250 1.8021 3.9330 -33.1748 26.3296 49.8319 4.6217 19.0432 -31.4970 34.8677 -3.0460 -7.8460 27.5362 -1584.9548 -1759.1680 -620.1101 -154.4716 -13.0741 5.2318 5.6260 -20.0564 -20.6843 -582.6679 -396.6782 -363.1269 56.7925 18.8910 -27.8476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944437 RMSD=4.356e-09 Dipole=0.8561782,0.5225427,0.3296196 Quadrupole=3.4268845,-7.246684,3.8197995,5.6777955,-1.9529543,5.5123799 PG=C01 [X(B1F3H18O9)] 0 0.2109176971 -1.5021503453 1.2007526886 0 -0.338289571 -0.8726149058 0.051444945 0 -0.8421258997 -1.8550570815 2.0782566574 0 0.9244260489 -2.6439291744 0.8158194907 0 1.3299012365 -0.7791419431 2.7242888057 0 -2.7410143011 0.8452470592 0.6194272862 0 2.6884649309 -0.0744462943 -1.497970526 0 -1.8549213604 1.636862856 -1.1135127551 0 0.4201935361 2.5733607764 2.1429434725 0 -1.5329836571 1.8191880566 0.8024529477 0 0.5629674113 1.1063841091 1.6083056507 0 3.0977067436 0.5606511956 -2.8761582467 0 1.5509719341 1.9969102754 -1.6045806563 0 0.8468290943 2.5271201314 -0.3121098028 0 -3.9193674675 -1.213461012 1.168015395 0 -2.4583406729 -1.1438643534 1.682506496 0 -0.3049819631 -0.9857959715 -1.7830589594 0 0.6798975036 -0.2810976146 -2.7241801265 0 -0.4839080634 2.2082654086 -1.8115370105 0 -1.0388958962 0.8004198581 -2.338748789 0 2.776024666 -1.8811637865 -0.1862576725 0 2.5552903093 -0.6314378769 0.6303684875 0 1.1008360865 -0.5062535223 1.8298833732 0 -2.3290225624 1.6640797717 0.2588134391 0 0.2437774673 2.0157990392 1.3785369903 0 2.3610668392 0.4730784674 -2.2629733174 0 0.9036695779 2.6540481727 -1.2790583079 0 -3.2364191566 -0.6029328552 1.4588000815 0 -0.2612467788 -0.5272275873 -2.6391580473 0 -1.3582112702 1.7233586929 -2.0387372323 0 3.0659075381 -0.9604075463 -0.1348507572 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-1.5022,1.2008;-.3383,-.8726,.0514;-.8421,-1.8551,2.0783;.9244,-2.6439,.8158;1.3299,-.7791,2.7243;-2.741,.8452,.6194;2.6885,-.0744,-1.498;-1.8549,1.6369,-1.1135;.4202,2.5734,2.1429;-1.533,1.8192,.8025;.563,1.1064,1.6083;3.0977,.5607,-2.8762;1.551,1.9969,-1.6046;.8468,2.5271,-.3121;-3.9194,-1.2135,1.168;-2.4583,-1.1439,1.6825;-.305,-.9858,-1.7831;.6799,-.2811,-2.7242;-.4839,2.2083,-1.8115;-1.0389,.8004,-2.3387;2.776,-1.8812,-.1863;2.5553,-.6314,.6304;1.1008,-.5063,1.8299;-2.329,1.6641,.2588;.2438,2.0158,1.3785;2.3611,.4731,-2.263;.9037,2.654,-1.2791;-3.2364,-.6029,1.4588;-.2612,-.5272,-2.6392;-1.3582,1.7234,-2.0387;3.0659,-.9604,-.1349; 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/ CONF96 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 1105.6136026481 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) -0.0343950302 0.000000 1.420863 0.000000 1.415435 2.308031 0.000000 1.400331 2.305705 2.310146 0.000000 2.023865 3.152093 2.508516 2.698907 0.000000 3.816034 3.007780 3.609100 5.064422 4.862246 0.000000 3.931881 3.492707 5.331515 3.881713 4.491076 5.899869 0.000000 4.413266 3.155119 4.838042 5.456398 5.541561 2.101166 4.870190 0.000000 4.188235 4.101757 4.605271 5.406998 3.522046 3.911613 5.041051 4.081383 0.000000 3.772416 3.039261 3.950321 5.094944 4.317509 1.562497 5.167052 1.951361 2.486080 0.000000 2.663548 2.674419 3.311386 3.850135 2.321382 3.458666 3.944750 3.679115 1.567878 2.355950 0.000000 5.404619 4.736157 6.775260 5.350064 6.023719 6.811077 1.571696 5.365974 6.034191 6.046436 5.180072 0.000000 4.680712 3.813909 5.841906 5.271460 5.147276 4.969274 2.365539 3.459898 3.956626 3.916143 3.477331 2.464171 0.000000 4.350650 3.618684 5.269715 5.293203 4.514914 4.070513 3.400888 2.955378 2.492277 2.721567 2.405632 3.937994 1.564423 0.000000 4.140491 3.766567 3.272553 5.062866 5.492308 2.434696 7.215836 4.194241 5.841429 3.876264 5.066247 8.291088 6.922311 6.236934 0.000000 2.735945 2.688597 1.809575 3.800586 3.945771 2.273017 6.143997 3.989271 4.723952 3.226524 3.767947 7.386235 6.061683 5.327173 1.550530 0.000000 3.071792 1.838294 3.994233 3.318888 4.799139 3.880581 3.142063 3.119125 5.348549 4.007592 4.078224 3.894182 3.517521 3.978811 4.671665 4.083146 0.000000 4.137150 3.015077 5.278002 4.263140 5.509661 4.914367 2.362337 3.563443 5.648387 4.663173 4.550737 2.564652 2.683579 3.705676 6.096862 5.478302 1.533720 0.000000 4.829478 3.603294 5.636435 5.694752 5.726100 3.586354 3.920848 1.641163 4.072912 2.843393 3.742381 4.083628 2.056268 2.029978 5.691074 5.229101 3.199196 2.895564 0.000000 4.403627 3.000487 5.157539 5.066505 5.808663 3.413213 3.919887 1.693144 5.035656 3.339036 4.270693 4.178251 2.945846 3.262624 4.964900 4.686743 2.009475 2.067000 1.602496 0.000000 2.940616 3.282168 4.268456 2.239283 3.431764 6.206461 2.234387 5.889140 5.551388 5.765215 4.128380 3.647123 4.307186 4.813585 6.863538 5.606645 3.583861 3.659920 5.476507 5.135925 0.000000 2.565066 2.960764 3.890509 2.596966 2.430617 5.498323 2.204042 5.257022 4.137301 4.769608 2.818818 3.743130 3.593309 3.712626 6.522960 5.148405 3.759170 3.859123 4.823230 4.876889 1.509111 0.000000 1.476337 2.316926 2.378248 2.372573 0.962756 4.248714 3.712362 4.689673 3.169433 3.660642 1.714351 5.222318 4.273639 3.722098 5.112793 3.618841 3.906359 4.579015 4.810402 4.864498 2.959976 1.889430 0.000000 4.166960 3.231229 4.231496 5.427165 5.043374 0.985021 5.593205 1.452168 3.454696 0.976361 3.239716 6.363568 4.317102 3.340183 3.411171 3.150901 3.909965 4.662142 2.826117 3.026163 6.231240 5.409618 4.352303 0.000000 3.522592 3.231549 4.080726 4.742679 3.286702 3.294757 4.315080 3.280006 0.962453 1.878140 0.990813 5.325861 3.257009 1.866389 5.272970 4.168610 4.393905 4.722099 3.277673 4.115897 4.903792 3.593148 2.701668 2.827859 0.000000 4.530129 3.801835 5.875963 4.610709 5.244439 5.871795 0.996093 4.522191 5.252645 5.135414 4.315210 0.962446 1.847105 3.212144 7.352547 6.434905 3.076759 1.899427 3.362819 3.416525 3.166606 3.103080 4.393034 5.456632 4.485922 0.000000 4.889106 3.968634 5.886544 5.697149 5.291054 4.489959 3.267736 2.944808 3.456929 3.311640 3.293662 3.427366 0.978159 0.976899 6.648871 5.873510 3.868245 3.279258 1.551653 2.886597 5.026736 4.143450 4.437556 3.714214 2.811696 2.801557 0.000000 3.572018 3.233038 2.772036 4.678859 4.741708 1.745622 6.642744 3.679948 4.891596 3.033011 4.168867 7.763179 6.250008 5.441164 0.961103 0.973682 4.387432 5.739202 5.116078 4.606505 6.363142 5.850727 4.354174 2.720787 4.356141 6.807441 5.936677 0.000000 3.989778 2.713775 4.935033 4.221743 5.600158 4.318716 3.195015 3.090417 5.739905 4.355189 4.624820 3.538675 3.275020 3.996502 5.324221 4.887151 0.972164 0.976505 2.866611 1.567684 4.132176 4.316659 4.672049 4.180402 4.781622 2.831723 3.650673 5.064646 0.000000 4.833257 3.485424 5.479146 5.694921 6.014555 3.122349 4.460955 1.053681 4.622952 2.848173 4.168034 4.680638 2.954094 2.913671 5.046553 4.824822 2.917907 2.939654 1.025261 1.021658 5.789315 5.290055 5.097481 2.494940 3.785453 3.930205 2.561133 4.601311 2.574680 0.000000 3.198170 3.410421 4.579407 2.885128 3.349814 6.127778 1.668977 5.649615 4.967461 5.454768 3.684417 3.135187 3.633299 4.137460 7.110244 5.818399 3.752350 3.585963 5.045092 4.980672 0.966678 0.976991 2.815660 6.012335 4.371792 2.660937 4.364490 6.510517 4.186783 5.513639 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4173,1.3131,-.0871;.6268,.284,-.6658;2.7755,.9151,-.1073;1.2489,2.4994,-.8119;1.5703,1.9811,1.8172;1.6037,-2.4983,-.0735;-2.4903,1.7499,-.0877;-.4629,-2.6662,-.4138;.194,-.9391,3.2253;.644,-2.1773,1.117;.3751,-.0022,1.9813;-3.9736,1.3917,-.4639;-2.8441,-.4373,.7408;-1.7681,-1.0561,1.6929;3.5412,-1.9695,-1.4498;3.0729,-.8219,-.5182;-.6479,.0328,-1.9664;-2.1674,.1443,-1.7901;-1.9637,-2.1347,-.0156;-1.4191,-1.7565,-1.4745;-.8163,3.2116,-.3199;-.659,2.4077,.9475;.9406,1.4666,1.3017;.7629,-2.7781,.3566;-.0097,-.8623,2.2878;-3.0935,1.012,-.3769;-2.543,-1.2776,1.1409;3.1058,-1.7906,-.6119;-1.4814,-.3881,-2.2369;-1.4326,-2.5247,-.8011;-1.3411,2.8538,.4088; 0.5066349 0.4570470 0.3324491 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= 4.10D-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 -1013.00160728048 -1013.04374874091 -0.042141460433 -1013.04396292283 -0.000214181912 -1013.04426706508 -0.000304142250 -1013.04428534470 -0.000018279629 -1013.04428671802 -0.000001373315 -1013.04428684506 -0.000000127045 -1013.04428686249 -0.000000017421 -1013.04428686247 0.000000000016 -1013.04428686258 -0.000000000114 -1013.04428686 10 1.009728672518e+03 -4.613464219914e+03 1.485112052915e+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. PT3133.800S Wed Mar 13 09:28:18 2024 -24.64553 -24.64297 -24.63314 -19.18227 -19.15868 -19.15405 -19.14162 -19.14136 -19.14034 -19.13787 -19.13759 -19.13667 -6.84753 -1.19592 -1.15555 -1.14883 -1.08950 -1.04902 -1.04602 -1.03244 -1.03081 -1.02998 -1.02254 -1.01674 -1.01508 -0.58770 -0.58314 -0.57389 -0.57185 -0.56689 -0.55717 -0.55354 -0.54848 -0.54630 -0.54115 -0.52574 -0.49823 -0.49789 -0.46137 -0.45126 -0.44641 -0.43153 -0.42885 -0.42567 -0.41923 -0.41305 -0.40771 -0.39980 -0.39222 -0.38623 -0.38283 -0.36815 -0.36459 -0.35530 -0.35236 -0.34063 -0.34039 -0.33942 -0.33755 -0.33295 -0.33037 -0.02539 0.00240 0.00927 0.01582 0.03992 0.05421 0.06163 0.06645 0.07745 0.09176 0.09357 0.10350 0.11395 0.11684 0.12206 0.12449 0.12762 0.14138 0.14392 0.14934 0.15484 0.16057 0.16605 0.17308 0.17635 0.17769 0.18677 0.19567 0.19655 0.19994 0.20295 0.20864 0.21541 0.21706 0.22398 0.22692 0.23028 0.23685 0.23820 0.24324 0.24791 0.25351 0.25772 0.26252 0.26775 0.27109 0.27391 0.27765 0.28314 0.28690 0.29206 0.29553 0.30055 0.30940 0.31650 0.31811 0.32429 0.33728 0.34846 0.35601 0.36648 0.38196 0.38445 0.39061 0.40679 0.40975 0.41583 0.42933 0.43536 0.44402 0.45025 0.45949 0.46630 0.46845 0.48017 0.48528 0.48981 0.49538 0.50575 0.51195 0.51724 0.52324 0.52638 0.53525 0.54080 0.54569 0.55147 0.55675 0.57288 0.57585 0.58402 0.59036 0.59283 0.60789 0.61178 0.61912 0.63081 0.63550 0.64270 0.64399 0.66121 0.67405 0.69104 0.70386 0.70904 0.71986 0.73000 0.73530 0.75147 0.75912 0.76517 0.78263 0.79042 0.79590 0.80741 0.81345 0.82583 0.82838 0.83539 0.84356 0.85572 0.86133 0.87283 0.88188 0.88889 0.90075 0.90665 0.91365 0.91617 0.92022 0.92767 0.93356 0.93480 0.94636 0.95604 0.96004 0.96302 0.97009 0.97404 0.97981 0.98769 0.99075 1.00261 1.00935 1.02316 1.02685 1.03136 1.03946 1.04628 1.04898 1.05871 1.06443 1.06944 1.07637 1.07870 1.08514 1.09458 1.09966 1.11126 1.11575 1.12245 1.13019 1.13547 1.14718 1.15194 1.15896 1.17449 1.18494 1.18685 1.19730 1.20219 1.21152 1.21424 1.22547 1.23664 1.24109 1.24407 1.25899 1.27165 1.27491 1.30012 1.30050 1.30209 1.32037 1.32374 1.33257 1.33391 1.34317 1.34994 1.36037 1.36978 1.37389 1.37592 1.39802 1.40432 1.41629 1.42044 1.42861 1.43547 1.44173 1.44406 1.45491 1.45992 1.47241 1.48298 1.48851 1.50603 1.51015 1.52078 1.53181 1.53455 1.54075 1.55689 1.56505 1.57636 1.58535 1.58949 1.60154 1.60565 1.61232 1.61800 1.62967 1.64707 1.64976 1.66817 1.68107 1.69616 1.70774 1.71137 1.73334 1.74275 1.77150 1.77771 1.78794 1.79199 1.80613 1.81576 1.83053 1.84750 1.86300 1.87591 1.90327 1.92348 1.94106 1.97239 1.98905 2.01037 2.04067 2.04944 2.06567 2.07468 2.09346 2.11589 2.13365 2.15993 2.16819 2.18424 2.19526 2.21934 2.22966 2.23997 2.25281 2.28602 2.30650 2.31105 2.35515 2.37455 2.41861 2.52434 2.58716 2.62307 2.66798 2.69048 2.70006 2.71486 2.71948 2.73820 2.75545 2.77108 2.77602 2.80105 2.80693 2.81489 2.83455 2.84945 2.85395 2.89261 2.91230 2.96026 2.97367 2.99252 3.00356 3.01915 3.05146 3.09914 3.13024 3.15874 3.17565 3.19544 3.22235 3.23902 3.24468 3.26155 3.26664 3.27925 3.28773 3.29855 3.30497 3.32793 3.34476 3.35404 3.36361 3.36602 3.38332 3.38836 3.40045 3.40291 3.41464 3.42565 3.43181 3.44915 3.45486 3.47367 3.48094 3.48407 3.48848 3.49275 3.50587 3.51231 3.51864 3.53616 3.54577 3.55130 3.56255 3.57774 3.58484 3.60825 3.62908 3.66478 3.74086 3.79708 3.80012 3.82259 3.88077 3.89710 3.91068 3.93389 3.95347 3.96841 3.99439 4.00578 4.01010 4.04402 4.05647 4.08475 4.10305 4.10686 4.12858 4.15112 4.15296 4.16377 4.18235 4.19570 4.21251 4.21895 4.26006 4.27032 4.28523 4.31119 4.31840 4.33116 4.34427 4.34644 4.35512 4.37580 4.39143 4.41594 4.61889 4.62157 4.62484 4.63233 4.64156 4.66261 4.67145 4.68385 4.69071 4.70427 4.71026 4.72746 4.73740 4.74574 4.76531 4.78262 4.79257 4.81012 4.82079 4.82787 4.84788 4.85511 4.86605 4.87506 4.87840 4.90333 4.92674 4.94889 4.96329 4.97650 4.98476 5.01916 5.02894 5.04419 5.05260 5.06314 5.08786 5.09116 5.09850 5.11205 5.12276 5.14091 5.14751 5.15468 5.16661 5.17347 5.18006 5.19573 5.20856 5.21676 5.23482 5.24711 5.25363 5.26777 5.27529 5.28296 5.28863 5.30162 5.31884 5.33267 5.33904 5.35207 5.36075 5.36802 5.37981 5.38414 5.39177 5.39607 5.40460 5.42921 5.43137 5.44292 5.44726 5.47295 5.47976 5.48946 5.51511 5.52440 5.53310 5.53936 5.54298 5.54736 5.55331 5.56509 5.57720 5.58316 5.59142 5.60415 5.61045 5.61365 5.62297 5.64154 5.65293 5.68426 5.70859 5.72246 5.72806 5.74971 5.75413 5.77502 5.79184 5.80785 5.83215 5.83807 5.89444 5.89477 5.90837 5.91864 5.94495 6.10506 6.43817 6.49239 6.52061 6.54754 6.59257 6.62461 6.65148 6.65974 6.66263 6.67066 6.67223 6.71015 6.71868 6.74289 6.76755 6.77883 6.82970 6.87210 6.88613 6.91540 6.93706 6.94244 6.95318 6.96085 6.98387 6.99312 7.00740 7.00823 7.01863 7.02570 7.03363 7.05131 7.06869 7.08242 7.10184 7.12095 7.13537 7.16232 7.18101 7.25741 7.36158 7.37768 7.40409 7.45988 7.48019 7.67369 8.04988 8.08289 14.35430 14.35762 14.36060 14.36362 14.37811 14.38461 14.39298 14.40033 14.40157 14.40935 14.41410 14.41575 14.42145 14.42578 14.43053 14.43713 14.44365 14.44537 14.45103 14.45964 14.46087 14.46587 14.47985 14.49395 14.50081 14.50580 14.58770 14.64195 14.65104 14.65538 14.66576 14.67231 14.67546 14.68270 14.69373 14.80756 14.89164 14.97525 15.02274 15.03252 15.04212 15.04760 15.07177 15.07485 15.08743 16.02603 19.35614 19.37235 19.37613 19.38267 19.39161 19.40994 19.44277 19.44943 19.46715 19.49357 19.52628 19.54548 19.60188 19.63328 19.69022 50.00124 50.00737 50.01678 50.02419 50.03229 50.04974 50.05832 50.09038 50.15552 66.99733 67.07690 67.08822 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 1.171797 -0.392468 -0.426091 -0.451197 0.251550 0.456333 0.505329 0.580124 0.268826 0.351893 0.485958 0.270194 0.364863 0.351532 0.232497 0.326660 0.289908 0.319754 0.479134 0.494981 0.285081 0.383311 -1.011494 -0.767284 -0.730126 -0.758365 -0.694221 -0.608309 -0.611834 -0.728544 -0.689792 -0.00000 -1.3271 0.5856 2.1315 2.5782 -76.2604 -89.5332 -72.1203 -8.4051 1.9334 3.9016 3.0442 -10.2285 7.1843 -8.4051 1.9334 3.9016 -33.8959 22.2985 47.2862 3.9541 17.2016 -30.3567 33.0836 -3.7910 -7.5478 26.4748 -1577.9682 -1734.9096 -615.6572 -148.6997 -11.7670 4.2529 6.5941 -17.6415 -19.6232 -573.7136 -394.9521 -360.8348 54.7725 17.9940 -25.1283 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF96 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442869 RMSD=2.303e-09 Dipole=0.7694389,0.6161429,0.239239 Quadrupole=3.3192865,-7.0757388,3.7564523,5.2442786,-1.7971818,5.1905748 PG=C01[X(B1F3H18O9)] 0 0.2109176971 -1.5021503453 1.2007526886 0 -0.338289571 -0.8726149058 0.051444945 0 -0.8421258997 -1.8550570815 2.0782566574 0 0.9244260489 -2.6439291744 0.8158194907 0 1.3299012365 -0.7791419431 2.7242888057 0 -2.7410143011 0.8452470592 0.6194272862 0 2.6884649309 -0.0744462943 -1.497970526 0 -1.8549213604 1.636862856 -1.1135127551 0 0.4201935361 2.5733607764 2.1429434725 0 -1.5329836571 1.8191880566 0.8024529477 0 0.5629674113 1.1063841091 1.6083056507 0 3.0977067436 0.5606511956 -2.8761582467 0 1.5509719341 1.9969102754 -1.6045806563 0 0.8468290943 2.5271201314 -0.3121098028 0 -3.9193674675 -1.213461012 1.168015395 0 -2.4583406729 -1.1438643534 1.682506496 0 -0.3049819631 -0.9857959715 -1.7830589594 0 0.6798975036 -0.2810976146 -2.7241801265 0 -0.4839080634 2.2082654086 -1.8115370105 0 -1.0388958962 0.8004198581 -2.338748789 0 2.776024666 -1.8811637865 -0.1862576725 0 2.5552903093 -0.6314378769 0.6303684875 0 1.1008360865 -0.5062535223 1.8298833732 0 -2.3290225624 1.6640797717 0.2588134391 0 0.2437774673 2.0157990392 1.3785369903 0 2.3610668392 0.4730784674 -2.2629733174 0 0.9036695779 2.6540481727 -1.2790583079 0 -3.2364191566 -0.6029328552 1.4588000815 0 -0.2612467788 -0.5272275873 -2.6391580473 0 -1.3582112702 1.7233586929 -2.0387372323 0 3.0659075381 -0.9604075463 -0.1348507572