Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 9Agua-BF3 CONF6 water EM64L-G16RevC.01 29-Sep-2022 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 scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8138,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0993,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.013;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9647,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0412;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212113/Gau-6660.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212113/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9Agua-BF3 CONF6 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 30 24 25 27 27 28 31 30 31 1.4008 1.4027 1.3857 1.4875 1.08 1.0301 1.369 1.5012 0.9629 0.9662 1.7858 0.979 0.9896 0.9637 1.6797 0.9868 0.9917 1.7266 1.7189 0.9628 1.6964 0.9886 0.9621 1.7835 1.9197 0.964 0.9796 1.6865 0.9919 0.9628 1.8285 0.973 0.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 10 22 22 25 24 24 25 12 12 12 27 27 28 16 16 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 30 25 30 30 25 27 27 27 28 31 28 31 31 30 31 31 29 108.4851 110.0067 111.3369 110.4198 108.0455 108.531 118.2402 115.4278 108.101 103.9878 107.0095 105.2789 107.4332 109.621 103.8959 104.125 102.1688 105.3571 113.9607 110.7374 105.9602 91.9373 125.9952 106.6333 106.0692 112.0122 99.9986 121.0727 124.8685 90.8284 103.8177 102.0969 102.2122 108.723 116.8473 107.8865 106.3225 95.6957 118.8644 95.9726 101.554 103.4654 161.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 11 13 13 17 21 23 26 5 5 19 11 13 13 17 21 23 26 6 7 10 12 14 16 20 25 27 31 6 7 10 12 14 16 20 25 27 31 13 11 21 26 19 29 19 23 26 29 13 11 21 26 19 29 19 23 26 29 9 16 2 2 1 10 1 1 1 1 9 16 2 2 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.1728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5622 179.1887 173.9546 178.5259 171.7409 176.5866 174.1307 175.4677 168.5257 178.4458 179.7078 191.1481 174.1658 188.4354 178.9905 183.1787 185.7099 186.7732 186.4012 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 8 14 14 14 20 20 20 10 10 22 22 30 30 10 22 25 24 24 24 25 25 25 12 12 27 27 28 28 16 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 27 28 31 27 28 31 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 30 22 25 30 22 25 30 24 27 24 27 24 27 29 29 29 12 28 31 12 28 31 16 30 16 30 16 30 21 21 47.5377 -82.6921 -71.4921 158.2782 168.7579 38.5282 87.3396 -23.8362 -47.1202 -158.296 3.4047 -109.3863 137.4579 24.6669 -49.3199 -170.7559 51.8901 62.1159 -59.3201 163.3259 153.2667 -91.1234 36.6236 -92.844 22.766 150.513 97.4248 -7.0799 -15.0828 -119.5874 -135.1493 85.1707 -18.0196 116.5117 -23.1683 -126.3586 -41.5975 179.8142 87.7004 -153.6368 67.775 -24.3389 96.3052 -42.283 -134.3969 1.0604 -103.1773 -126.5225 129.2398 101.222 -3.0158 60.3153 178.0525 -52.2151 10.1908 139.1478 -99.1119 116.509 -114.534 7.2063 -27.3793 -124.2746 82.861 -14.0343 -166.2719 96.8327 -39.4157 64.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1086.5195601575 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00221 0.00242 0.00303 0.00336 0.00382 0.00559 0.00597 0.00722 0.00769 0.01055 0.01204 0.01242 0.01875 0.01914 0.02059 0.02327 0.02554 0.02740 0.02881 0.03292 0.03352 0.03739 0.03893 0.04020 0.04336 0.04557 0.04656 0.04746 0.04858 0.05167 0.05384 0.05693 0.05781 0.05972 0.06180 0.06252 0.06519 0.06642 0.06684 0.06831 0.07062 0.07170 0.07309 0.07741 0.07819 0.08126 0.08382 0.08849 0.09273 0.09422 0.10005 0.11048 0.11492 0.12111 0.12648 0.13785 0.14316 0.15305 0.15852 0.22198 0.23108 0.25617 0.29377 0.34411 0.36188 0.39205 0.42894 0.43779 0.45246 0.46442 0.46617 0.47699 0.49024 0.49319 0.49990 0.51102 0.51190 0.54073 0.54618 0.54713 0.54880 0.54892 0.55001 0.56945 0.59587 1.75721 -1.32643817e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.67699 2.66773 2.63520 2.80654 1.98481 1.93386 2.74787 2.90979 1.82440 1.83636 3.36217 1.85775 1.86856 1.82545 3.25428 1.86085 1.86638 3.34804 3.35019 1.82495 3.29451 1.86579 1.82339 3.41258 3.50667 1.83376 1.85400 3.25543 1.87275 1.82411 3.51492 1.84788 1.84712 1.89008 1.92001 1.93673 1.93953 1.88447 1.89307 2.03458 2.00397 1.90745 1.83996 1.90257 1.84451 1.89539 1.90169 1.82427 1.83197 1.77601 1.91486 2.02961 2.00103 1.85342 1.53942 2.11774 1.90747 1.85769 1.89303 1.84184 2.09985 2.22269 1.51160 1.82096 1.81936 1.80433 1.82024 2.06501 1.89291 1.85856 1.61058 2.13000 1.62698 1.80224 1.81676 2.86485 3.17218 3.10999 3.03707 3.02966 3.13283 3.01048 3.05064 3.06660 3.02412 2.94111 3.11576 3.11982 3.30743 3.02812 3.25072 3.14804 3.18701 3.23634 3.27565 3.27262 0.95636 -1.30665 -1.11246 2.90772 3.06730 0.80429 1.57519 -0.40229 -0.74907 -2.72655 0.01442 -1.97105 2.33502 0.34955 -0.82142 -2.89487 0.85573 1.17412 -0.89934 2.85126 2.54884 -1.68497 0.44424 -1.73715 0.31221 2.44143 1.73696 -0.08979 -0.25244 -2.07919 -2.33738 1.52010 -0.18708 2.02234 -0.40336 -2.11055 -0.74748 -3.07431 1.65599 -2.75486 1.20149 -0.35140 1.62150 -0.70533 -2.25821 -0.11346 -1.98499 -2.27458 2.13708 1.71255 -0.15898 0.80041 2.99182 -1.08852 0.22398 2.45454 -1.66707 2.10060 -1.95202 0.20955 -0.47220 -2.11842 1.34988 -0.29635 -3.03106 1.60590 -0.43236 1.39214 0.00001 0.00001 -0.00002 0.00006 0.00000 0.00003 -0.00005 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00023 0.00003 -0.00011 0.00003 0.00002 -0.00005 -0.00005 0.00011 0.00004 0.00005 -0.00019 0.00001 0.00002 0.00002 0.00011 -0.00003 0.00004 0.00008 -0.00031 0.00002 -0.00003 0.00004 0.00002 -0.00004 -0.00031 0.00002 -0.00001 0.00011 0.00001 0.00001 0.00002 0.00001 0.00004 -0.00000 -0.00005 -0.00009 0.00002 0.00002 0.00010 0.00012 -0.00001 -0.00004 0.00019 -0.00021 -0.00009 -0.00005 -0.00013 0.00005 -0.00000 0.00010 -0.00008 0.00021 0.00018 -0.00010 -0.00000 -0.00025 0.00001 0.00003 -0.00010 0.00006 -0.00022 0.00026 -0.00006 -0.00007 0.00002 0.00000 -0.00003 -0.00020 0.00001 0.00004 -0.00009 0.00026 0.00017 0.00011 -0.00002 0.00001 0.00020 0.00017 -0.00010 -0.00012 -0.00043 -0.00009 0.00051 -0.00001 0.00000 -0.00033 0.00022 0.00033 -0.00010 -0.00006 0.00007 -0.00045 -0.00007 0.00009 -0.00014 0.00007 -0.00019 -0.00024 -0.00015 -0.00019 -0.00024 -0.00029 -0.00000 0.00016 -0.00004 0.00012 0.00026 0.00034 0.00022 0.00030 -0.00003 0.00006 -0.00016 -0.00025 -0.00015 -0.00037 -0.00066 -0.00037 -0.00066 -0.00087 -0.00058 -0.00087 -0.00025 -0.00029 -0.00021 -0.00025 0.00006 0.00041 0.00026 -0.00003 0.00032 0.00018 0.00024 0.00064 0.00071 -0.00001 0.00039 0.00045 0.00000 0.00040 0.00047 -0.00005 -0.00004 0.00016 0.00017 -0.00001 -0.00000 -0.00109 -0.00075 -0.00097 0.00005 -0.00025 0.00004 -0.00001 -0.00030 -0.00002 0.00014 -0.00001 0.00005 -0.00010 0.00004 -0.00011 0.00109 0.00125 0.00002 0.00001 -0.00001 0.00004 0.00014 -0.00002 -0.00039 0.00015 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00009 0.00000 0.00004 -0.00003 -0.00031 0.00000 0.00008 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00001 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-0.00025 -0.00035 -0.00041 -0.00014 0.00007 -0.00026 -0.00005 0.00023 0.00037 0.00023 0.00037 -0.00009 -0.00007 -0.00012 -0.00048 -0.00047 -0.00052 -0.00064 -0.00031 -0.00058 -0.00094 -0.00062 -0.00089 -0.00011 -0.00020 0.00001 -0.00008 0.00020 0.00040 0.00019 0.00008 0.00028 0.00007 0.00021 0.00069 0.00069 -0.00001 0.00047 0.00047 0.00004 0.00053 0.00053 0.00000 0.00013 0.00024 0.00037 -0.00009 0.00004 -0.00107 -0.00078 -0.00096 0.00026 -0.00006 0.00024 0.00018 -0.00014 0.00016 -0.00002 -0.00033 0.00007 -0.00024 0.00011 -0.00020 0.00087 0.00113 2.67724 2.66777 2.63508 2.80662 1.98497 1.93379 2.74743 2.91005 1.82444 1.83643 3.36201 1.85777 1.86858 1.82548 3.25449 1.86082 1.86645 3.34809 3.34956 1.82497 3.29457 1.86584 1.82341 3.41253 3.50629 1.83381 1.85401 3.25565 1.87275 1.82412 3.51483 1.84791 1.84718 1.89001 1.91999 1.93661 1.93960 1.88449 1.89318 2.03475 2.00392 1.90741 1.84011 1.90221 1.84445 1.89527 1.90153 1.82430 1.83197 1.77621 1.91463 2.02986 2.00112 1.85335 1.53949 2.11751 1.90738 1.85773 1.89293 1.84177 2.09959 2.22303 1.51160 1.82090 1.81930 1.80431 1.82036 2.06467 1.89292 1.85858 1.61055 2.13028 1.62728 1.80240 1.81675 2.86472 3.17227 3.11019 3.03700 3.02947 3.13258 3.01056 3.05122 3.06638 3.02418 2.94093 3.11586 3.12006 3.30720 3.02777 3.25094 3.14775 3.18713 3.23641 3.27562 3.27271 0.95603 -1.30703 -1.11265 2.90747 3.06694 0.80388 1.57504 -0.40223 -0.74933 -2.72660 0.01465 -1.97068 2.33525 0.34992 -0.82151 -2.89495 0.85561 1.17363 -0.89981 2.85075 2.54821 -1.68529 0.44366 -1.73810 0.31160 2.44054 1.73685 -0.09000 -0.25243 -2.07927 -2.33718 1.52051 -0.18689 2.02241 -0.40308 -2.11048 -0.74728 -3.07362 1.65668 -2.75488 1.20196 -0.35093 1.62155 -0.70480 -2.25768 -0.11346 -1.98486 -2.27433 2.13746 1.71246 -0.15894 0.79935 2.99104 -1.08948 0.22424 2.45448 -1.66683 2.10078 -1.95216 0.20971 -0.47222 -2.11876 1.34995 -0.29659 -3.03095 1.60569 -0.43149 1.39327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.001572 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.572025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 30 24 25 27 27 28 31 30 31 1.4166 1.4117 1.3945 1.4852 1.0503 1.0234 1.4541 1.5398 0.9654 0.9718 1.7792 0.9831 0.9888 0.966 1.7221 0.9847 0.9876 1.7717 1.7728 0.9657 1.7434 0.9873 0.9649 1.8059 1.8556 0.9704 0.9811 1.7227 0.991 0.9653 1.86 0.9779 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 10 22 22 25 24 24 25 12 12 12 27 27 28 16 16 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 30 25 30 30 25 27 27 27 28 31 28 31 31 30 31 31 29 108.2936 110.0083 110.9665 111.1266 107.9723 108.4649 116.5731 114.8189 109.2886 105.4222 109.0093 105.6826 108.598 108.9586 104.5233 104.9639 101.7579 109.7135 116.2882 114.6506 106.1931 88.202 121.3376 109.2897 106.4375 108.4628 105.5299 120.3127 127.3505 86.6084 104.3334 104.2418 103.3803 104.2921 118.3166 108.4555 106.4877 92.2795 122.0399 93.2188 103.2605 104.0928 164.1439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 19 11 13 13 17 21 23 26 5 5 19 11 13 13 17 21 23 6 7 10 12 14 16 20 25 27 31 6 7 10 12 14 16 20 25 27 13 11 21 26 19 29 19 23 26 29 13 11 21 26 19 29 19 23 26 9 16 2 2 1 10 1 1 1 1 9 16 2 2 1 10 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1891 174.0111 173.5868 179.4979 172.4877 174.789 175.7032 173.2695 168.5133 178.5199 178.7524 189.5017 173.4983 186.2523 180.3691 182.6021 185.4289 187.6806 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 8 14 14 14 20 20 20 10 10 22 22 30 30 10 22 25 24 24 24 25 25 25 12 12 27 27 28 28 16 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 27 28 31 27 28 31 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 30 22 25 30 22 25 30 24 27 24 27 24 27 29 29 29 12 28 31 12 28 31 16 30 16 30 16 30 21 54.7951 -74.8655 -63.7393 166.6 175.7431 46.0825 90.2515 -23.0497 -42.9188 -156.2201 0.8263 -112.9328 133.7865 20.0275 -47.0637 -165.864 49.0297 67.2719 -51.5283 163.3653 146.038 -96.5419 25.453 -99.5315 17.8885 139.8835 99.5202 -5.1448 -14.4637 -119.1287 -133.9221 87.0955 -10.719 115.8713 -23.1111 -120.9256 -42.8275 -176.1451 94.8811 -157.8421 68.8403 -20.1335 92.9054 -40.4122 -129.386 -6.5009 -113.7315 -130.3237 122.4457 98.1216 -9.109 45.8603 171.4186 -62.3676 12.833 140.6348 -95.5161 120.3557 -111.8426 12.0065 -27.055 -121.3768 77.3423 -16.9795 -173.6671 92.011 -24.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333497249 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8139,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0992,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.0131;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9648,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0413;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; 0.000000 1.400775 0.000000 1.402725 2.275035 0.000000 1.385748 2.282696 2.290048 0.000000 1.487452 2.385565 2.339406 2.333025 0.000000 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.631,-1.3166,.0628;1.1365,-.5448,1.1428;2.7742,-.6711,-.4563;1.936,-2.6059,.4979;.6253,-1.4131,-1.0258;.2517,-.5064,-1.402;-.1551,-2.047,-.8347;.9458,3.6484,-1.0902;3.0875,1.0396,.2436;-.7292,2.8179,.3671;-1.3594,-2.9744,-.589;-2.0472,-2.4052,-.1639;-.2786,.7215,-1.9724;.1468,1.4866,-1.5215;-1.1189,-3.6333,.0751;-1.2352,.7969,-1.7388;3.1492,1.9855,.4573;3.1369,2.0245,1.4222;.7777,2.8473,-.5783;1.6419,2.5917,-.1751;-1.5975,2.6433,.7937;-1.846,3.4563,1.2501;-1.4244,.189,2.0937;-.5536,-.136,1.8149;-1.4858,1.0862,1.7015;-3.0953,-1.2034,.4864;-2.54,-.7321,1.1584;-3.8941,-1.4921,.945;-2.8845,1.0804,-1.1535;-2.5911,1.7104,-.4657;-3.0894,.264,-.6566; 0.4962382 0.4324424 0.3010968 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= 407 406 407 407 407 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.81074478e+00 2.72081862e+00 1.57799500e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.004378495 0.005182054 -0.004655388 -0.004442887 0.002058921 0.009250548 0.008254158 0.004709689 -0.000987959 -0.001085147 -0.009621657 -0.002612224 -0.001504048 -0.000196535 -0.000735691 0.001499178 -0.003739849 -0.000432179 0.004132747 0.000984420 0.001525400 0.000415506 0.002759706 0.000398607 -0.001371414 -0.003946477 -0.004093097 0.002405832 0.001110349 -0.001267407 -0.001349528 -0.000305279 -0.002036311 -0.000845575 0.000589473 0.000848802 -0.000428750 0.003299676 -0.000604574 0.000190531 0.000220962 0.000994972 0.000150235 -0.002794333 -0.000327848 0.000001782 0.000071677 -0.000280172 0.001158443 0.002413529 0.000135957 0.001075165 -0.001389560 0.003349298 -0.001268554 -0.001016149 0.000132177 0.000528053 0.000066794 0.000053475 -0.002674070 -0.001295911 -0.001790458 -0.000358980 0.001242048 0.002681549 -0.002205175 -0.001379129 0.001453467 0.004911542 -0.001586618 -0.002402027 0.000568101 0.002645921 0.000505240 -0.000255787 0.001220796 -0.000963468 -0.000101220 0.000001728 0.000624285 -0.002406953 -0.000827239 0.000362789 -0.000894941 0.002223370 -0.001569415 0.001605941 0.000149103 0.003080077 -0.001325690 -0.002851480 -0.000638426 0.009621657 0.002586565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04423789236 -1013.04423846667 -0.000000574316 -1013.04423846873 -0.000000002059 -1013.04423847239 -0.000000003663 -1013.04423847251 -0.000000000119 -1013.04423847 5 1.009750436914e+03 -4.568454003432e+03 1.461948557507e+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) PT27673.600S Fri Sep 30 00:07:40 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.026464 -0.426189 -0.447992 -0.445979 -0.985845 0.605714 0.582962 0.331700 0.331322 0.405097 -0.765356 0.459887 -0.821435 0.434197 0.324460 0.416077 -0.631171 0.303918 -0.797863 0.461133 -0.747868 0.356772 -0.665404 0.300068 0.391143 -0.767187 0.411041 0.346726 -0.711563 0.345544 0.379628 -0.00000 -24.65587 -24.65376 -24.64987 -19.16107 -19.13508 -19.13435 -19.13327 -19.13158 -19.13123 -19.12646 -19.12099 -19.11651 -6.87202 -1.21082 -1.16734 -1.16511 -1.06204 -1.03197 -1.02896 -1.02319 -1.01632 -1.01515 -1.00950 -1.00392 -0.99638 -0.59691 -0.58128 -0.54956 -0.54664 -0.54483 -0.54413 -0.53941 -0.53780 -0.53267 -0.52547 -0.52203 -0.51010 -0.50241 -0.44784 -0.43612 -0.43285 -0.43089 -0.42382 -0.41602 -0.40909 -0.40553 -0.39895 -0.39548 -0.39364 -0.38518 -0.38017 -0.37365 -0.36974 -0.33620 -0.33366 -0.33188 -0.33115 -0.32999 -0.32743 -0.32217 -0.31763 -0.00472 0.01668 0.02336 0.03525 0.05378 0.05791 0.07624 0.08091 0.08477 0.10352 0.10767 0.12101 0.12467 0.12858 0.13124 0.13460 0.13983 0.15247 0.15933 0.16374 0.17157 0.17581 0.17665 0.18117 0.18452 0.19190 0.19450 0.20365 0.20791 0.21189 0.22159 0.22346 0.22460 0.23112 0.23603 0.23993 0.24323 0.25148 0.25432 0.25689 0.26322 0.26862 0.27335 0.27533 0.27945 0.28429 0.28610 0.28957 0.29766 0.29906 0.30446 0.30734 0.31378 0.31718 0.32376 0.33014 0.33390 0.35529 0.35948 0.37714 0.37789 0.38843 0.39910 0.40738 0.42739 0.43678 0.45106 0.46373 0.46885 0.48402 0.49320 0.49863 0.50280 0.51157 0.52535 0.53674 0.54094 0.54968 0.56134 0.56939 0.57255 0.58507 0.59308 0.60071 0.60362 0.61178 0.62505 0.63150 0.65149 0.66177 0.66681 0.67818 0.69292 0.71119 0.71381 0.78200 0.93963 0.94322 0.95222 0.96141 0.97523 0.97930 0.99161 1.01128 1.01271 1.01678 1.02622 1.03397 1.04481 1.04800 1.05948 1.07207 1.07967 1.08086 1.09274 1.09383 1.09743 1.10687 1.11010 1.11989 1.12791 1.14111 1.15901 1.16590 1.18529 1.22910 1.24492 1.25528 1.26163 1.27440 1.29601 1.29820 1.31143 1.31440 1.31668 1.32134 1.33662 1.33692 1.35323 1.36694 1.36805 1.37658 1.37890 1.38849 1.39981 1.40313 1.41007 1.43218 1.44146 1.44949 1.46977 1.47229 1.47707 1.49708 1.50244 1.50669 1.50871 1.53000 1.54695 1.55641 1.57857 1.58980 1.59189 1.60476 1.61977 1.63752 1.64438 1.66018 1.67314 1.69471 1.70284 1.71608 1.72600 1.73795 1.75105 1.78339 1.79440 1.80868 1.83686 1.87592 1.88096 1.95365 1.99768 2.01747 2.02299 2.04089 2.04600 2.05685 2.06804 2.12217 2.19464 2.21171 2.24259 2.25060 2.28897 2.29242 2.30812 2.33108 2.35495 2.36983 2.37436 2.39086 2.40087 2.41988 2.44679 2.47582 2.55601 2.57168 2.61308 2.62683 2.63781 2.69656 2.70115 2.70848 2.71462 2.71978 2.73651 2.78013 2.80549 2.81561 2.83192 2.85344 2.89713 2.91393 3.07176 3.08382 3.08910 3.09789 3.10342 3.11443 3.12019 3.12926 3.13898 3.14654 3.16127 3.16439 3.17503 3.18688 3.20398 3.21484 3.24081 3.27650 3.29366 3.29855 3.31458 3.31808 3.32555 3.34358 3.35675 3.35971 3.46814 3.62816 3.67588 3.68407 3.69291 3.72260 3.73435 3.73670 3.76117 3.77263 3.79456 3.80260 3.81148 3.82175 3.83192 3.83672 3.88268 3.89616 3.90130 3.91750 3.92396 3.92954 3.93232 3.93872 3.95449 3.95582 3.96195 3.96992 4.08502 4.23345 4.25314 4.38992 4.64514 4.65486 4.99219 5.00266 5.00643 5.01942 5.03286 5.04724 5.05954 5.07237 5.08778 5.35699 5.38442 5.39199 5.42095 5.44601 5.46083 5.47724 5.49794 5.57575 5.62959 5.65467 5.66192 5.67109 5.67358 5.69544 5.74456 5.75440 5.81290 6.31282 6.33495 6.37865 6.39565 6.41417 6.45719 6.48485 6.62535 6.66575 14.55744 49.88379 49.88993 49.89973 49.91357 49.92221 49.92823 49.94315 49.95416 49.98108 66.82397 66.83357 66.85402 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.985503 -0.429616 -0.424388 -0.423361 -0.925191 0.600729 0.581655 0.337599 0.333684 0.409424 -0.760759 0.447104 -0.821757 0.428684 0.326576 0.406939 -0.653039 0.309374 -0.790970 0.451945 -0.756784 0.358548 -0.682532 0.308529 0.388453 -0.750248 0.392119 0.347233 -0.731872 0.361234 0.375186 -0.00000 -1.90982187e+00 2.35005474e+00 1.82875634e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8543 5.9732 4.6482 8.9917 -89.9311 -58.7441 -94.0038 14.9438 -7.9076 0.5369 -9.0381 22.1489 -13.1108 14.9438 -7.9076 0.5369 -63.1954 92.7337 14.3136 -39.0177 -13.6558 61.8355 25.8158 15.3683 28.1360 5.6414 -2041.6354 -1266.4629 -751.3440 118.4939 -108.6429 28.7760 -50.4858 17.3084 17.9857 -634.2785 -437.9764 -352.2035 31.3421 -97.2512 38.0757 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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 -1013.0442385 7.748E-9 1.756E-5 -2.1975887,3.372742,-1.1751533,15.1665715,3.6997389,10.5510242 C01 [X(B1F3H18O9)] -1.438107 1.0884791 3.0432857 0.000056226 -0.000068958 -0.000037653 0.000006813 0.000008044 0.000018264 0.000004442 0.000011685 0.000031706 -0.000012197 0.000017933 0.000013421 -0.000016438 0.000023673 -0.000009908 -0.000019080 0.000048917 0.000009832 -0.000014178 -0.000020753 -0.000001296 0.000004159 -0.000003613 -0.000002473 0.000002631 -0.000031696 -0.000011633 0.000005207 -0.000009367 -0.000013548 -0.000007394 0.000026276 -0.000008692 -0.000012740 -0.000004367 -0.000002658 0.000037325 -0.000012852 0.000002472 -0.000010971 -0.000013158 -0.000019123 0.000011320 -0.000001946 0.000001294 -0.000011891 -0.000006245 0.000008210 -0.000001604 -0.000005162 -0.000001596 -0.000004646 -0.000006852 0.000008215 0.000006110 0.000013483 -0.000001859 -0.000007678 -0.000009895 0.000021976 -0.000015035 0.000019650 -0.000009016 0.000002781 -0.000007632 0.000005608 -0.000018411 0.000004177 0.000010941 0.000011418 -0.000003661 -0.000005395 -0.000007935 0.000001200 0.000007704 0.000006792 0.000022126 0.000009214 -0.000015662 0.000005198 -0.000009542 -0.000003804 -0.000000398 -0.000008630 0.000016760 0.000017554 -0.000040396 0.000009944 -0.000004279 0.000038367 -0.000002265 -0.000009082 -0.000003804 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3985,-1.3229,-.9553;1.0622,-1.2624,.4195;2.6328,-.6627,-1.139;1.4729,-2.6521,-1.3702;.3796,-.6281,-1.7828;.1699,.3696,-1.5301;-.4993,-1.1389,-1.9003;1.5993,3.4243,1.0129;3.2548,.2592,.3702;-.1807,2.1449,1.9149;-1.8473,-1.8578,-2.0929;-2.4174,-1.5525,-1.3449;-.1386,1.7596,-1.2349;.4218,2.0521,-.4799;-1.721,-2.8055,-1.955;-1.0636,1.8175,-.8938;3.4871,.8852,1.0762;3.4928,.3578,1.8852;1.2964,2.5079,.992;2.1055,1.9485,1.077;-1.0614,1.8779,2.2606;-1.1553,2.2995,3.1235;-1.3154,-.8697,1.9007;-.52,-1.0896,1.3903;-1.2198,.0862,2.0997;-3.2263,-.8205,-.0125;-2.5881,-.9101,.7404;-4.0587,-1.2072,.2865;-2.6289,1.9344,-.0697;-2.2199,1.9994,.8161;-2.971,1.0195,-.1073; Gaussian 16 GINC-CIBELES2-069 LAMSABHI Optimization 9Agua-BF3 CONF6 water 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3985,-1.3229,-.9553;1.0622,-1.2624,.4195;2.6328,-.6627,-1.139;1.4729,-2.6521,-1.3702;.3796,-.6281,-1.7828;.1699,.3696,-1.5301;-.4993,-1.1389,-1.9003;1.5993,3.4243,1.0129;3.2548,.2592,.3702;-.1807,2.1449,1.9149;-1.8473,-1.8578,-2.0929;-2.4174,-1.5525,-1.3449;-.1386,1.7596,-1.2349;.4218,2.0521,-.4798;-1.721,-2.8055,-1.955;-1.0636,1.8175,-.8938;3.4871,.8852,1.0762;3.4928,.3578,1.8852;1.2964,2.5079,.992;2.1055,1.9485,1.077;-1.0614,1.8779,2.2607;-1.1553,2.2995,3.1235;-1.3154,-.8697,1.9007;-.52,-1.0896,1.3903;-1.2198,.0862,2.0997;-3.2263,-.8205,-.0124;-2.5881,-.9101,.7404;-4.0587,-1.2072,.2865;-2.6289,1.9344,-.0697;-2.2199,1.9994,.8161;-2.971,1.0195,-.1073; Optimization 9Agua-BF3 CONF6 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 19 21 12 15 26 14 16 19 29 18 20 20 22 25 30 24 25 27 27 28 31 30 31 1.4166 1.4117 1.3945 1.4852 1.0503 1.0234 1.4541 1.5398 0.9654 0.9718 1.7792 0.9831 0.9888 0.966 1.7221 0.9847 0.9876 1.7717 1.7728 0.9657 1.7434 0.9873 0.9649 1.8059 1.8556 0.9704 0.9811 1.7227 0.991 0.9653 1.86 0.9779 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 18 8 8 8 10 10 14 10 10 10 22 22 25 24 24 25 12 12 12 27 27 28 16 16 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 18 20 20 10 14 20 14 20 20 22 25 30 25 30 30 25 27 27 27 28 31 28 31 31 30 31 31 29 108.2936 110.0083 110.9665 111.1266 107.9723 108.4649 116.5731 114.8189 109.2886 105.4222 109.0093 105.6826 108.598 108.9586 104.5233 104.9639 101.7579 109.7135 116.2882 114.6506 106.1931 88.202 121.3376 109.2897 106.4375 108.4628 105.5299 120.3127 127.3505 86.6084 104.3334 104.2418 103.3803 104.2921 118.3166 108.4555 106.4877 92.2795 122.0399 93.2188 103.2605 104.0928 164.1439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 11 13 13 17 21 23 26 5 5 19 11 13 13 17 21 23 26 6 7 10 12 14 16 20 25 27 31 6 7 10 12 14 16 20 25 27 31 13 11 21 26 19 29 19 23 26 29 13 11 21 26 19 29 19 23 26 29 9 16 2 2 1 10 1 1 1 1 9 16 2 2 1 10 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1891 174.0111 173.5868 179.4979 172.4877 174.789 175.7032 173.2695 168.5133 178.5199 178.7524 189.5017 173.4983 186.2523 180.3691 182.6021 185.4289 187.6806 187.5072 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 16 16 16 6 6 14 14 9 9 9 18 18 18 8 8 8 14 14 14 20 20 20 10 10 22 22 30 30 10 22 25 24 24 24 25 25 25 12 12 27 27 28 28 16 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 26 26 26 26 26 26 19 19 19 19 19 19 29 29 29 29 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 30 30 30 26 26 26 26 26 26 29 29 29 29 29 29 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 27 28 31 27 28 31 8 10 20 8 10 20 30 31 30 31 8 10 14 8 10 14 22 25 30 22 25 30 22 25 30 24 27 24 27 24 27 29 29 29 12 28 31 12 28 31 16 30 16 30 16 30 21 21 54.7951 -74.8655 -63.7393 166.6 175.7431 46.0825 90.2515 -23.0497 -42.9188 -156.2201 0.8263 -112.9328 133.7865 20.0275 -47.0637 -165.864 49.0297 67.2719 -51.5283 163.3653 146.038 -96.5419 25.453 -99.5315 17.8885 139.8835 99.5202 -5.1448 -14.4637 -119.1287 -133.9221 87.0955 -10.719 115.8713 -23.1111 -120.9256 -42.8275 -176.1451 94.8811 -157.8421 68.8403 -20.1335 92.9054 -40.4122 -129.386 -6.5009 -113.7315 -130.3237 122.4457 98.1216 -9.109 45.8603 171.4186 -62.3676 12.833 140.6348 -95.5161 120.3557 -111.8426 12.0065 -27.055 -121.3768 77.3423 -16.9795 -173.6671 92.011 -24.7723 79.7637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00058 0.00080 0.00101 0.00124 0.00162 0.00175 0.00228 0.00241 0.00272 0.00385 0.00435 0.00461 0.00479 0.00519 0.00591 0.00696 0.00708 0.00749 0.00797 0.00841 0.00889 0.00911 0.01041 0.01071 0.01108 0.01175 0.01222 0.01268 0.01290 0.01296 0.01366 0.01449 0.01505 0.01606 0.01700 0.01756 0.01848 0.01922 0.01967 0.02064 0.02322 0.02457 0.02591 0.02984 0.03121 0.04008 0.04139 0.04295 0.04509 0.05184 0.05298 0.05471 0.05929 0.06116 0.06661 0.07063 0.08622 0.09579 0.10230 0.14756 0.15926 0.19180 0.23247 0.26122 0.28750 0.28898 0.34510 0.35319 0.37439 0.39754 0.40312 0.41527 0.43619 0.44211 0.45191 0.45892 0.46421 0.47307 0.49248 0.49775 0.52422 0.52549 0.52568 0.52628 0.52769 0.65491 Angle between quadratic step and forces= 77.12 degrees. 1 2 3 0.00110048 0.00000141 0.00000000 0.00000176 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.67699 2.66773 2.63520 2.80654 1.98481 1.93386 2.74787 2.90979 1.82440 1.83636 3.36217 1.85775 1.86856 1.82545 3.25428 1.86085 1.86638 3.34804 3.35019 1.82495 3.29451 1.86579 1.82339 3.41258 3.50667 1.83376 1.85400 3.25543 1.87275 1.82411 3.51492 1.84788 1.84712 1.89008 1.92001 1.93673 1.93953 1.88447 1.89307 2.03458 2.00397 1.90745 1.83996 1.90257 1.84451 1.89539 1.90169 1.82427 1.83197 1.77601 1.91486 2.02961 2.00103 1.85342 1.53942 2.11774 1.90747 1.85769 1.89303 1.84184 2.09985 2.22269 1.51160 1.82096 1.81936 1.80433 1.82024 2.06501 1.89291 1.85856 1.61058 2.13000 1.62698 1.80224 1.81676 2.86485 3.17218 3.10999 3.03707 3.02966 3.13283 3.01048 3.05064 3.06660 3.02412 2.94111 3.11576 3.11982 3.30743 3.02812 3.25072 3.14804 3.18701 3.23634 3.27565 3.27262 0.95636 -1.30665 -1.11246 2.90772 3.06730 0.80429 1.57519 -0.40229 -0.74907 -2.72655 0.01442 -1.97105 2.33502 0.34955 -0.82142 -2.89487 0.85573 1.17412 -0.89934 2.85126 2.54884 -1.68497 0.44424 -1.73715 0.31221 2.44143 1.73696 -0.08979 -0.25244 -2.07919 -2.33738 1.52010 -0.18708 2.02234 -0.40336 -2.11055 -0.74748 -3.07431 1.65599 -2.75486 1.20149 -0.35140 1.62150 -0.70533 -2.25821 -0.11346 -1.98499 -2.27458 2.13708 1.71255 -0.15898 0.80041 2.99182 -1.08852 0.22398 2.45454 -1.66707 2.10060 -1.95202 0.20955 -0.47220 -2.11842 1.34988 -0.29635 -3.03106 1.60590 -0.43236 1.39214 0.00001 0.00001 -0.00002 0.00006 0.00000 0.00003 -0.00005 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 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0.00044 -0.00001 0.00000 0.00038 -0.00075 0.00004 0.00001 0.00068 -0.00008 0.00000 -0.00048 0.00008 0.00004 -0.00020 -0.00004 -0.00009 0.00010 0.00009 0.00015 0.00032 -0.00013 -0.00009 0.00025 -0.00095 -0.00003 -0.00020 -0.00035 0.00001 0.00000 0.00055 -0.00035 0.00108 -0.00013 0.00003 -0.00012 -0.00102 0.00008 -0.00000 -0.00068 -0.00006 -0.00198 0.00252 -0.00002 0.00001 0.00008 -0.00030 0.00028 -0.00065 -0.00132 0.00004 0.00041 0.00152 0.00102 0.00086 -0.00007 -0.00093 0.00012 -0.00003 0.00038 0.00008 0.00013 0.00049 0.00015 -0.00024 -0.00022 -0.00011 0.00001 -0.00007 -0.00054 -0.00020 0.00025 -0.00028 0.00058 -0.00007 0.00036 0.00053 0.00026 0.00020 0.00050 0.00044 0.00024 0.00018 -0.00040 -0.00008 -0.00067 -0.00035 -0.00007 0.00020 -0.00004 0.00023 0.00030 0.00035 0.00049 -0.00064 -0.00058 -0.00045 -0.00154 -0.00044 -0.00161 -0.00206 -0.00096 -0.00212 0.00038 0.00008 0.00056 0.00026 0.00178 0.00111 0.00147 0.00157 0.00090 0.00126 -0.00251 0.00075 0.00076 -0.00256 0.00071 0.00071 -0.00260 0.00066 0.00067 -0.00034 -0.00031 0.00194 0.00197 -0.00040 -0.00037 -0.00320 -0.00103 -0.00250 -0.00032 -0.00081 0.00099 -0.00043 -0.00092 0.00089 -0.00062 -0.00174 -0.00030 -0.00143 0.00025 -0.00087 0.00226 0.00343 2.67720 2.66778 2.63509 2.80656 1.98566 1.93375 2.74533 2.91035 1.82440 1.83640 3.36211 1.85777 1.86855 1.82547 3.25458 1.86083 1.86658 3.34784 3.34804 1.82495 3.29495 1.86577 1.82339 3.41296 3.50592 1.83380 1.85401 3.25611 1.87268 1.82411 3.51444 1.84795 1.84716 1.88988 1.91997 1.93664 1.93962 1.88457 1.89322 2.03490 2.00384 1.90736 1.84021 1.90162 1.84448 1.89519 1.90134 1.82428 1.83197 1.77656 1.91451 2.03070 2.00090 1.85344 1.53929 2.11672 1.90755 1.85768 1.89236 1.84178 2.09787 2.22521 1.51159 1.82097 1.81944 1.80402 1.82052 2.06436 1.89159 1.85860 1.61100 2.13152 1.62799 1.80310 1.81669 2.86392 3.17230 3.10996 3.03745 3.02975 3.13296 3.01096 3.05079 3.06636 3.02391 2.94100 3.11577 3.11975 3.30689 3.02791 3.25096 3.14775 3.18758 3.23627 3.27601 3.27315 0.95661 -1.30645 -1.11196 2.90816 3.06754 0.80447 1.57479 -0.40237 -0.74975 -2.72691 0.01436 -1.97085 2.33497 0.34977 -0.82112 -2.89452 0.85622 1.17348 -0.89992 2.85082 2.54730 -1.68542 0.44263 -1.73921 0.31126 2.43931 1.73734 -0.08971 -0.25188 -2.07893 -2.33561 1.52121 -0.18562 2.02390 -0.40247 -2.10929 -0.74999 -3.07356 1.65675 -2.75742 1.20220 -0.35068 1.61891 -0.70466 -2.25754 -0.11381 -1.98530 -2.27264 2.13905 1.71214 -0.15935 0.79721 2.99079 -1.09102 0.22365 2.45373 -1.66608 2.10017 -1.95294 0.21044 -0.47282 -2.12017 1.34957 -0.29778 -3.03081 1.60502 -0.43010 1.39557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.005274 0.001100 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.393836e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.7313655205 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) -0.0333028371 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416603 0.000000 1.411704 2.292401 0.000000 1.394487 2.302862 2.314431 0.000000 1.485158 2.391252 2.343596 2.337131 0.000000 2.168975 2.694522 2.698944 3.294557 1.050316 0.000000 2.128110 2.799132 3.258286 2.541743 1.023352 1.691305 0.000000 5.142977 4.754552 4.733141 6.528304 5.072053 4.223953 5.806425 0.000000 2.775888 2.669275 1.874689 3.831454 3.699906 3.624911 4.604720 3.629304 0.000000 4.770510 3.923104 5.012468 6.044688 4.655782 3.891411 5.043924 2.370451 4.212477 0.000000 3.480788 3.889978 4.733853 3.489546 2.562711 3.057326 1.539796 7.030400 6.048151 5.904408 0.000000 3.842625 3.912123 5.132067 4.042782 2.978127 3.228426 2.039235 6.816293 6.196558 5.412926 0.988801 0.000000 3.455797 3.648428 3.681977 4.698765 2.503940 1.454111 2.995723 3.293053 4.042569 3.173571 4.091670 4.021823 0.000000 3.545513 3.493524 3.562719 4.901781 2.980419 1.999363 3.612340 2.344743 3.458742 2.471162 4.799853 4.669327 0.984722 0.000000 3.595710 3.970588 4.920653 3.250601 3.030403 3.719865 2.067142 7.657937 6.289472 6.469567 0.965988 1.557960 4.884981 5.510394 0.000000 3.991013 3.966045 4.458127 5.161270 2.975600 2.005752 3.173665 3.648080 4.761798 2.962341 3.944657 3.659676 0.987644 1.559775 4.788630 0.000000 3.655777 3.305058 2.834263 4.749186 4.485584 4.250031 5.371082 3.164659 0.971759 3.967786 6.784061 6.831327 4.387631 3.630300 7.066389 5.045716 0.000000 3.908788 3.268131 3.305548 4.872072 4.910960 4.765064 5.701483 3.708063 1.536739 4.085236 7.017857 7.000868 4.988626 4.230226 7.206693 5.532991 0.965721 0.000000 4.298497 3.820652 4.047162 5.677757 4.286506 3.493193 4.988922 0.965433 3.046064 1.779185 6.201529 5.978286 2.752828 1.771707 6.783927 3.098779 2.727524 3.200728 0.000000 3.915599 3.439522 3.465116 5.249269 4.218525 3.610651 5.018157 1.561580 2.161977 2.442849 6.337290 6.211203 3.227472 2.295537 6.814379 3.734255 1.743380 2.260048 0.987331 0.000000 5.161262 4.214375 5.626653 6.334600 4.970467 4.261583 5.170184 3.320802 4.982349 0.983078 5.790214 5.158105 3.617235 3.121009 6.335681 3.154995 4.803901 4.815832 2.750592 3.381621 0.000000 6.023312 4.991604 6.425964 7.184689 5.915892 5.209288 6.123039 3.647946 5.585048 1.560224 6.706170 6.032981 4.507816 3.941118 7.223010 4.047070 5.267243 5.187338 3.255395 3.865767 0.964896 0.000000 3.965812 2.828664 4.987071 4.653037 4.061934 3.938619 3.896968 5.265236 4.950140 3.221139 4.148272 3.494909 4.257969 4.149975 4.333360 3.885085 5.179167 4.962409 4.365281 4.508148 2.782714 3.400725 0.000000 3.039202 1.864285 4.064383 3.746112 3.330211 3.336761 3.291042 5.000942 4.136268 3.294311 3.805857 3.360893 3.892942 3.775565 3.946831 3.736840 4.478289 4.294382 4.049674 4.027552 3.139565 3.859268 0.970386 0.000000 4.263098 3.138351 5.088425 5.175842 4.259281 3.897051 4.245001 4.502372 4.800313 2.313440 4.663771 3.998075 3.884401 3.635061 5.005343 3.461588 4.882693 4.725228 3.663704 3.946060 1.805859 2.439480 0.981096 1.541292 0.000000 4.746635 4.332805 5.968473 5.223127 4.021610 3.905600 3.331944 6.508158 6.581547 4.667303 2.702958 1.722092 4.205370 4.666795 3.159077 3.523192 7.011728 7.080605 5.704533 6.105915 4.139420 4.884375 2.704463 3.060135 3.051108 0.000000 4.351925 3.681306 5.554366 4.897087 3.905518 3.794663 3.374743 6.032882 5.970251 4.062979 3.078098 2.188682 4.126636 4.395822 3.407304 3.526237 6.343817 6.316238 5.180265 5.505871 3.523433 4.246549 1.722699 2.175283 2.170825 0.991018 0.000000 5.597893 5.122896 6.863211 5.952361 4.931031 4.864880 4.177990 7.347890 7.459496 5.378376 3.312819 2.339734 5.146226 5.593320 3.611551 4.417273 7.870226 7.875843 6.555645 6.969959 4.732723 5.364229 3.200788 3.708725 3.608303 0.965277 1.567438 0.000000 5.254959 4.907442 5.964367 6.289077 4.307211 3.523482 4.163132 4.611929 6.133348 3.158583 4.368666 3.718772 2.755024 3.080449 5.181262 1.772843 6.310290 6.616805 4.106616 4.871351 2.809030 3.535648 3.670258 3.965330 3.179234 2.819451 2.957830 3.469961 0.000000 5.221944 4.644221 5.870071 6.328806 4.518333 3.724569 4.493181 4.081103 5.761904 2.320931 4.845579 4.162343 2.931919 2.942965 5.569149 2.072160 5.820572 6.039221 3.557230 4.333569 1.855648 2.558714 3.197870 3.572336 2.511584 3.106624 2.933658 3.734175 0.977854 0.000000 5.029761 4.663797 5.941050 5.901173 4.092424 3.508829 3.739351 5.284461 6.290175 3.625109 3.672090 2.907450 3.137149 3.565969 4.428001 2.212095 6.567006 6.796147 4.651265 5.294935 3.160758 3.920807 3.215928 3.563516 2.967905 1.860015 2.142056 2.509263 0.977455 1.541779 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.631,-1.3166,.0628;1.1365,-.5448,1.1428;2.7742,-.6711,-.4563;1.936,-2.6059,.4979;.6253,-1.4131,-1.0258;.2517,-.5064,-1.402;-.1551,-2.047,-.8347;.9458,3.6484,-1.0902;3.0875,1.0396,.2436;-.7292,2.8179,.3671;-1.3594,-2.9744,-.589;-2.0472,-2.4052,-.1639;-.2786,.7215,-1.9724;.1468,1.4866,-1.5215;-1.1189,-3.6333,.0751;-1.2352,.7969,-1.7388;3.1492,1.9855,.4573;3.1369,2.0245,1.4222;.7777,2.8473,-.5783;1.6419,2.5917,-.1751;-1.5975,2.6433,.7937;-1.846,3.4563,1.2501;-1.4244,.189,2.0937;-.5536,-.136,1.8149;-1.4858,1.0862,1.7015;-3.0953,-1.2034,.4864;-2.54,-.7321,1.1584;-3.8941,-1.4921,.945;-2.8845,1.0804,-1.1535;-2.5911,1.7104,-.4657;-3.0894,.264,-.6566; 0.4962382 0.4324424 0.3010968 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04423847253 -1013.04423847 1 1.009750407227e+03 -4.568454017500e+03 1.461948601263e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.45D+01 1.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.08D+00 1.40D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.87D-02 1.69D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-04 8.34D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-07 3.32D-05. 61 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.16D-10 1.08D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.01D-13 4.28D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.627 0.903 121.200 0.241 -0.887 109.075 111.168 0.770 114.050 -0.612 -0.938 102.712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10551.200S Fri Sep 30 00:29:41 2022 -24.65587 -24.65376 -24.64988 -19.16107 -19.13508 -19.13435 -19.13327 -19.13158 -19.13123 -19.12646 -19.12099 -19.11651 -6.87202 -1.21082 -1.16734 -1.16511 -1.06204 -1.03197 -1.02896 -1.02319 -1.01632 -1.01515 -1.00950 -1.00392 -0.99638 -0.59691 -0.58128 -0.54956 -0.54664 -0.54483 -0.54413 -0.53941 -0.53780 -0.53267 -0.52547 -0.52203 -0.51010 -0.50241 -0.44784 -0.43612 -0.43285 -0.43089 -0.42382 -0.41602 -0.40909 -0.40553 -0.39895 -0.39548 -0.39364 -0.38518 -0.38017 -0.37365 -0.36974 -0.33620 -0.33366 -0.33187 -0.33115 -0.32999 -0.32743 -0.32217 -0.31763 -0.00472 0.01668 0.02336 0.03525 0.05378 0.05791 0.07624 0.08091 0.08477 0.10352 0.10767 0.12101 0.12467 0.12858 0.13124 0.13460 0.13983 0.15247 0.15933 0.16374 0.17157 0.17581 0.17665 0.18117 0.18452 0.19190 0.19450 0.20365 0.20791 0.21189 0.22159 0.22346 0.22460 0.23112 0.23603 0.23993 0.24323 0.25148 0.25432 0.25689 0.26322 0.26862 0.27335 0.27533 0.27945 0.28429 0.28610 0.28957 0.29766 0.29906 0.30446 0.30734 0.31378 0.31718 0.32376 0.33014 0.33390 0.35529 0.35948 0.37714 0.37789 0.38843 0.39910 0.40738 0.42739 0.43678 0.45106 0.46373 0.46885 0.48402 0.49320 0.49863 0.50280 0.51157 0.52535 0.53674 0.54094 0.54968 0.56134 0.56940 0.57255 0.58507 0.59308 0.60071 0.60362 0.61178 0.62505 0.63150 0.65149 0.66177 0.66681 0.67818 0.69292 0.71119 0.71381 0.78200 0.93963 0.94322 0.95222 0.96141 0.97523 0.97930 0.99161 1.01128 1.01271 1.01678 1.02622 1.03397 1.04481 1.04800 1.05948 1.07207 1.07967 1.08086 1.09274 1.09383 1.09743 1.10687 1.11010 1.11989 1.12791 1.14111 1.15901 1.16590 1.18529 1.22910 1.24492 1.25528 1.26163 1.27440 1.29601 1.29820 1.31143 1.31440 1.31668 1.32134 1.33662 1.33692 1.35323 1.36694 1.36805 1.37658 1.37890 1.38849 1.39981 1.40313 1.41007 1.43218 1.44146 1.44949 1.46977 1.47229 1.47707 1.49708 1.50244 1.50669 1.50871 1.53000 1.54695 1.55641 1.57857 1.58980 1.59189 1.60476 1.61977 1.63752 1.64438 1.66018 1.67314 1.69471 1.70284 1.71608 1.72600 1.73795 1.75105 1.78339 1.79440 1.80868 1.83686 1.87592 1.88096 1.95365 1.99768 2.01747 2.02299 2.04089 2.04600 2.05685 2.06804 2.12217 2.19464 2.21171 2.24259 2.25060 2.28897 2.29242 2.30812 2.33108 2.35495 2.36983 2.37436 2.39086 2.40087 2.41989 2.44679 2.47582 2.55601 2.57168 2.61308 2.62683 2.63781 2.69656 2.70115 2.70848 2.71462 2.71978 2.73651 2.78013 2.80549 2.81561 2.83192 2.85344 2.89713 2.91393 3.07176 3.08382 3.08910 3.09789 3.10343 3.11443 3.12019 3.12926 3.13898 3.14654 3.16127 3.16439 3.17503 3.18688 3.20398 3.21484 3.24081 3.27650 3.29366 3.29855 3.31458 3.31808 3.32555 3.34358 3.35675 3.35972 3.46814 3.62816 3.67588 3.68408 3.69291 3.72260 3.73435 3.73670 3.76117 3.77263 3.79456 3.80260 3.81148 3.82175 3.83192 3.83672 3.88268 3.89616 3.90130 3.91750 3.92396 3.92954 3.93232 3.93872 3.95449 3.95582 3.96195 3.96992 4.08502 4.23345 4.25314 4.38992 4.64514 4.65486 4.99219 5.00266 5.00643 5.01942 5.03287 5.04724 5.05954 5.07237 5.08778 5.35699 5.38442 5.39199 5.42095 5.44601 5.46083 5.47724 5.49794 5.57575 5.62959 5.65467 5.66192 5.67109 5.67358 5.69544 5.74456 5.75440 5.81290 6.31282 6.33495 6.37865 6.39565 6.41417 6.45719 6.48485 6.62535 6.66575 14.55744 49.88379 49.88993 49.89973 49.91357 49.92221 49.92823 49.94315 49.95416 49.98108 66.82397 66.83357 66.85402 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.985503 -0.429616 -0.424388 -0.423362 -0.925190 0.600729 0.581655 0.337599 0.333683 0.409424 -0.760760 0.447104 -0.821758 0.428684 0.326577 0.406939 -0.653038 0.309374 -0.790969 0.451944 -0.756784 0.358547 -0.682531 0.308528 0.388453 -0.750247 0.392119 0.347233 -0.731871 0.361234 0.375186 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.985503 -0.429616 -0.424388 -0.423362 0.257193 0.012921 0.013864 -0.009981 -0.001426 0.011188 0.014450 -0.010895 0.004548 -0.00000 -1.90982372e+00 2.35005570e+00 1.82875581e+00 1.19626758e+02 9.03145702e-01 1.21200004e+02 2.40776699e-01 -8.87084071e-01 1.09075255e+02 -10.3780 -7.2065 -0.0010 -0.0008 -0.0003 17.2153 22.0687 39.6508 43.6419 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 21.1699 39.4208 43.4673 48.0932 58.7062 66.7279 70.8967 80.6449 87.1498 92.1606 106.3660 133.7308 154.8460 165.3444 173.7780 182.3628 193.0610 207.2324 214.8147 229.0649 242.3540 243.9127 250.8113 270.0971 275.2888 282.3254 295.0834 303.6554 314.0072 347.6985 366.1287 386.2558 399.3979 417.6365 433.2964 468.5982 479.6118 493.0011 506.0052 511.2208 527.1578 553.6561 563.9688 590.1966 645.1716 671.4809 704.8585 742.6079 759.2091 769.0930 789.7480 824.7463 853.2351 903.8678 950.8275 972.6007 1019.5759 1043.0978 1115.3441 1340.2885 1587.5987 1595.4175 1600.9407 1617.3618 1626.9562 1638.2408 1651.7455 1676.0602 1749.6111 2177.4499 2674.2381 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scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF6 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.7313655205 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) -0.0333028371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416603 0.000000 1.411704 2.292401 0.000000 1.394487 2.302862 2.314431 0.000000 1.485158 2.391252 2.343596 2.337131 0.000000 2.168975 2.694522 2.698944 3.294557 1.050316 0.000000 2.128110 2.799132 3.258286 2.541743 1.023352 1.691305 0.000000 5.142977 4.754552 4.733141 6.528304 5.072053 4.223953 5.806425 0.000000 2.775888 2.669275 1.874689 3.831454 3.699906 3.624911 4.604720 3.629304 0.000000 4.770510 3.923104 5.012468 6.044688 4.655782 3.891411 5.043924 2.370451 4.212477 0.000000 3.480788 3.889978 4.733853 3.489546 2.562711 3.057326 1.539796 7.030400 6.048151 5.904408 0.000000 3.842625 3.912123 5.132067 4.042782 2.978127 3.228426 2.039235 6.816293 6.196558 5.412926 0.988801 0.000000 3.455797 3.648428 3.681977 4.698765 2.503940 1.454111 2.995723 3.293053 4.042569 3.173571 4.091670 4.021823 0.000000 3.545513 3.493524 3.562719 4.901781 2.980419 1.999363 3.612340 2.344743 3.458742 2.471162 4.799853 4.669327 0.984722 0.000000 3.595710 3.970588 4.920653 3.250601 3.030403 3.719865 2.067142 7.657937 6.289472 6.469567 0.965988 1.557960 4.884981 5.510394 0.000000 3.991013 3.966045 4.458127 5.161270 2.975600 2.005752 3.173665 3.648080 4.761798 2.962341 3.944657 3.659676 0.987644 1.559775 4.788630 0.000000 3.655777 3.305058 2.834263 4.749186 4.485584 4.250031 5.371082 3.164659 0.971759 3.967786 6.784061 6.831327 4.387631 3.630300 7.066389 5.045716 0.000000 3.908788 3.268131 3.305548 4.872072 4.910960 4.765064 5.701483 3.708063 1.536739 4.085236 7.017857 7.000868 4.988626 4.230226 7.206693 5.532991 0.965721 0.000000 4.298497 3.820652 4.047162 5.677757 4.286506 3.493193 4.988922 0.965433 3.046064 1.779185 6.201529 5.978286 2.752828 1.771707 6.783927 3.098779 2.727524 3.200728 0.000000 3.915599 3.439522 3.465116 5.249269 4.218525 3.610651 5.018157 1.561580 2.161977 2.442849 6.337290 6.211203 3.227472 2.295537 6.814379 3.734255 1.743380 2.260048 0.987331 0.000000 5.161262 4.214375 5.626653 6.334600 4.970467 4.261583 5.170184 3.320802 4.982349 0.983078 5.790214 5.158105 3.617235 3.121009 6.335681 3.154995 4.803901 4.815832 2.750592 3.381621 0.000000 6.023312 4.991604 6.425964 7.184689 5.915892 5.209288 6.123039 3.647946 5.585048 1.560224 6.706170 6.032981 4.507816 3.941118 7.223010 4.047070 5.267243 5.187338 3.255395 3.865767 0.964896 0.000000 3.965812 2.828664 4.987071 4.653037 4.061934 3.938619 3.896968 5.265236 4.950140 3.221139 4.148272 3.494909 4.257969 4.149975 4.333360 3.885085 5.179167 4.962409 4.365281 4.508148 2.782714 3.400725 0.000000 3.039202 1.864285 4.064383 3.746112 3.330211 3.336761 3.291042 5.000942 4.136268 3.294311 3.805857 3.360893 3.892942 3.775565 3.946831 3.736840 4.478289 4.294382 4.049674 4.027552 3.139565 3.859268 0.970386 0.000000 4.263098 3.138351 5.088425 5.175842 4.259281 3.897051 4.245001 4.502372 4.800313 2.313440 4.663771 3.998075 3.884401 3.635061 5.005343 3.461588 4.882693 4.725228 3.663704 3.946060 1.805859 2.439480 0.981096 1.541292 0.000000 4.746635 4.332805 5.968473 5.223127 4.021610 3.905600 3.331944 6.508158 6.581547 4.667303 2.702958 1.722092 4.205370 4.666795 3.159077 3.523192 7.011728 7.080605 5.704533 6.105915 4.139420 4.884375 2.704463 3.060135 3.051108 0.000000 4.351925 3.681306 5.554366 4.897087 3.905518 3.794663 3.374743 6.032882 5.970251 4.062979 3.078098 2.188682 4.126636 4.395822 3.407304 3.526237 6.343817 6.316238 5.180265 5.505871 3.523433 4.246549 1.722699 2.175283 2.170825 0.991018 0.000000 5.597893 5.122896 6.863211 5.952361 4.931031 4.864880 4.177990 7.347890 7.459496 5.378376 3.312819 2.339734 5.146226 5.593320 3.611551 4.417273 7.870226 7.875843 6.555645 6.969959 4.732723 5.364229 3.200788 3.708725 3.608303 0.965277 1.567438 0.000000 5.254959 4.907442 5.964367 6.289077 4.307211 3.523482 4.163132 4.611929 6.133348 3.158583 4.368666 3.718772 2.755024 3.080449 5.181262 1.772843 6.310290 6.616805 4.106616 4.871351 2.809030 3.535648 3.670258 3.965330 3.179234 2.819451 2.957830 3.469961 0.000000 5.221944 4.644221 5.870071 6.328806 4.518333 3.724569 4.493181 4.081103 5.761904 2.320931 4.845579 4.162343 2.931919 2.942965 5.569149 2.072160 5.820572 6.039221 3.557230 4.333569 1.855648 2.558714 3.197870 3.572336 2.511584 3.106624 2.933658 3.734175 0.977854 0.000000 5.029761 4.663797 5.941050 5.901173 4.092424 3.508829 3.739351 5.284461 6.290175 3.625109 3.672090 2.907450 3.137149 3.565969 4.428001 2.212095 6.567006 6.796147 4.651265 5.294935 3.160758 3.920807 3.215928 3.563516 2.967905 1.860015 2.142056 2.509263 0.977455 1.541779 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.631,-1.3166,.0628;1.1365,-.5448,1.1428;2.7742,-.6711,-.4563;1.936,-2.6059,.4979;.6253,-1.4131,-1.0258;.2517,-.5064,-1.402;-.1551,-2.047,-.8347;.9458,3.6484,-1.0902;3.0875,1.0396,.2436;-.7292,2.8179,.3671;-1.3594,-2.9744,-.589;-2.0472,-2.4052,-.1639;-.2786,.7215,-1.9724;.1468,1.4866,-1.5215;-1.1189,-3.6333,.0751;-1.2352,.7969,-1.7388;3.1492,1.9855,.4573;3.1369,2.0245,1.4222;.7777,2.8473,-.5783;1.6419,2.5917,-.1751;-1.5975,2.6433,.7937;-1.846,3.4563,1.2501;-1.4244,.189,2.0937;-.5536,-.136,1.8149;-1.4858,1.0862,1.7015;-3.0953,-1.2034,.4864;-2.54,-.7321,1.1584;-3.8941,-1.4921,.945;-2.8845,1.0804,-1.1535;-2.5911,1.7104,-.4657;-3.0894,.264,-.6566; 0.4962382 0.4324424 0.3010968 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04423847254 -1013.04423847249 0.000000000049 -1013.04423847 2 1.009750426461e+03 -4.568454054178e+03 1.461948618706e+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. PT211.800S Fri Sep 30 00:30:08 2022 -24.65587 -24.65376 -24.64987 -19.16107 -19.13508 -19.13435 -19.13327 -19.13158 -19.13123 -19.12646 -19.12099 -19.11651 -6.87202 -1.21082 -1.16734 -1.16511 -1.06204 -1.03197 -1.02896 -1.02319 -1.01632 -1.01515 -1.00950 -1.00392 -0.99638 -0.59691 -0.58128 -0.54956 -0.54664 -0.54483 -0.54413 -0.53941 -0.53780 -0.53267 -0.52547 -0.52203 -0.51010 -0.50241 -0.44784 -0.43612 -0.43285 -0.43089 -0.42382 -0.41602 -0.40909 -0.40553 -0.39895 -0.39548 -0.39364 -0.38518 -0.38017 -0.37365 -0.36974 -0.33620 -0.33366 -0.33188 -0.33115 -0.32999 -0.32743 -0.32217 -0.31763 -0.00472 0.01668 0.02336 0.03525 0.05378 0.05791 0.07624 0.08091 0.08477 0.10352 0.10767 0.12101 0.12467 0.12858 0.13124 0.13460 0.13983 0.15247 0.15933 0.16374 0.17157 0.17581 0.17665 0.18117 0.18452 0.19190 0.19450 0.20365 0.20791 0.21189 0.22159 0.22346 0.22460 0.23112 0.23603 0.23993 0.24323 0.25148 0.25432 0.25689 0.26322 0.26862 0.27335 0.27533 0.27945 0.28429 0.28610 0.28957 0.29766 0.29906 0.30446 0.30734 0.31378 0.31718 0.32376 0.33014 0.33390 0.35529 0.35948 0.37714 0.37789 0.38843 0.39910 0.40738 0.42739 0.43678 0.45106 0.46373 0.46885 0.48402 0.49320 0.49863 0.50280 0.51157 0.52535 0.53674 0.54094 0.54968 0.56134 0.56939 0.57255 0.58507 0.59308 0.60071 0.60362 0.61178 0.62505 0.63150 0.65149 0.66177 0.66681 0.67818 0.69292 0.71119 0.71381 0.78200 0.93963 0.94322 0.95222 0.96141 0.97523 0.97930 0.99161 1.01128 1.01271 1.01678 1.02622 1.03397 1.04481 1.04800 1.05948 1.07207 1.07967 1.08086 1.09274 1.09383 1.09743 1.10687 1.11010 1.11989 1.12791 1.14111 1.15901 1.16590 1.18529 1.22910 1.24492 1.25528 1.26163 1.27440 1.29601 1.29820 1.31143 1.31440 1.31668 1.32134 1.33662 1.33692 1.35323 1.36694 1.36805 1.37658 1.37890 1.38849 1.39981 1.40313 1.41007 1.43218 1.44146 1.44949 1.46977 1.47229 1.47707 1.49708 1.50244 1.50669 1.50871 1.53000 1.54695 1.55641 1.57857 1.58980 1.59189 1.60476 1.61977 1.63752 1.64438 1.66018 1.67314 1.69471 1.70284 1.71608 1.72600 1.73795 1.75105 1.78339 1.79440 1.80868 1.83686 1.87592 1.88096 1.95365 1.99768 2.01747 2.02299 2.04089 2.04600 2.05685 2.06804 2.12217 2.19464 2.21171 2.24259 2.25060 2.28897 2.29242 2.30812 2.33108 2.35495 2.36983 2.37436 2.39086 2.40087 2.41989 2.44679 2.47582 2.55601 2.57168 2.61308 2.62683 2.63781 2.69656 2.70115 2.70848 2.71462 2.71978 2.73651 2.78013 2.80549 2.81561 2.83192 2.85344 2.89713 2.91393 3.07176 3.08382 3.08910 3.09789 3.10343 3.11443 3.12019 3.12926 3.13898 3.14654 3.16127 3.16439 3.17503 3.18688 3.20398 3.21484 3.24081 3.27650 3.29366 3.29855 3.31458 3.31808 3.32555 3.34358 3.35675 3.35971 3.46814 3.62816 3.67588 3.68407 3.69291 3.72260 3.73435 3.73670 3.76117 3.77263 3.79456 3.80260 3.81148 3.82175 3.83192 3.83672 3.88268 3.89616 3.90130 3.91750 3.92396 3.92954 3.93232 3.93872 3.95449 3.95582 3.96195 3.96992 4.08502 4.23345 4.25314 4.38992 4.64514 4.65486 4.99219 5.00266 5.00643 5.01942 5.03286 5.04724 5.05954 5.07237 5.08778 5.35699 5.38442 5.39199 5.42095 5.44601 5.46083 5.47724 5.49794 5.57575 5.62959 5.65467 5.66192 5.67109 5.67358 5.69544 5.74456 5.75440 5.81290 6.31282 6.33495 6.37865 6.39565 6.41417 6.45719 6.48485 6.62535 6.66575 14.55744 49.88379 49.88993 49.89973 49.91357 49.92221 49.92823 49.94315 49.95416 49.98108 66.82397 66.83357 66.85402 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.985503 -0.429616 -0.424388 -0.423361 -0.925190 0.600729 0.581655 0.337599 0.333683 0.409424 -0.760760 0.447104 -0.821758 0.428684 0.326576 0.406939 -0.653039 0.309374 -0.790970 0.451945 -0.756784 0.358548 -0.682532 0.308529 0.388453 -0.750247 0.392119 0.347233 -0.731872 0.361234 0.375186 -0.00000 -4.8543 5.9732 4.6482 8.9917 -89.9311 -58.7442 -94.0039 14.9438 -7.9076 0.5369 -9.0381 22.1489 -13.1108 14.9438 -7.9076 0.5369 -63.1953 92.7337 14.3135 -39.0177 -13.6558 61.8355 25.8158 15.3683 28.1360 5.6414 -2041.6357 -1266.4632 -751.3440 118.4938 -108.6428 28.7760 -50.4858 17.3084 17.9857 -634.2786 -437.9764 -352.2036 31.3421 -97.2512 38.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442385 RMSD=6.331e-09 Dipole=-1.4381077,1.0884798,3.0432859 Quadrupole=-2.1975869,3.3727419,-1.1751551,15.1665703,3.6997377,10.5510232 PG=C01 [X(B1F3H18O9)] 0 1.3985383331 -1.3228915563 -0.9552924487 0 1.0622116871 -1.2623752322 0.419475014 0 2.6327645623 -0.6627080929 -1.1390072659 0 1.4728897092 -2.6521329164 -1.370243403 0 0.3795801275 -0.6281035618 -1.7827512693 0 0.1699004536 0.369582766 -1.5301250765 0 -0.499333853 -1.1389225141 -1.9003258733 0 1.5993203137 3.4243180135 1.0129302699 0 3.2548052817 0.2591813247 0.3701788782 0 -0.1807120046 2.1448965507 1.9149305807 0 -1.8473192289 -1.8578274697 -2.0928939715 0 -2.4173844698 -1.5524938825 -1.34488074 0 -0.1385578688 1.7595910515 -1.2348818572 0 0.4218309326 2.0521131086 -0.4798503534 0 -1.7210094628 -2.8055355894 -1.9549529297 0 -1.0636116356 1.8175247519 -0.8937669101 0 3.4871164618 0.8851675496 1.0762154511 0 3.492759656 0.3577562965 1.8851796287 0 1.2964249449 2.5078700933 0.9919910269 0 2.1055229638 1.9484519441 1.0770453995 0 -1.0614094405 1.8778894207 2.2606498275 0 -1.1553240151 2.2995292743 3.123450416 0 -1.3154135198 -0.8697326594 1.9007145542 0 -0.5199549418 -1.0896270573 1.3902821877 0 -1.2197795016 0.086204757 2.0996814779 0 -3.2263018225 -0.8204540473 -0.0124502247 0 -2.5881142096 -0.910054677 0.7404139751 0 -4.0586609939 -1.2072058836 0.286481424 0 -2.6289156005 1.9343889961 -0.0696677832 0 -2.2198850658 1.9994158829 0.8161443372 0 -2.9709652261 1.0195091885 -0.1072964936 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3985,-1.3229,-.9553;1.0622,-1.2624,.4195;2.6328,-.6627,-1.139;1.4729,-2.6521,-1.3702;.3796,-.6281,-1.7828;.1699,.3696,-1.5301;-.4993,-1.1389,-1.9003;1.5993,3.4243,1.0129;3.2548,.2592,.3702;-.1807,2.1449,1.9149;-1.8473,-1.8578,-2.0929;-2.4174,-1.5525,-1.3449;-.1386,1.7596,-1.2349;.4218,2.0521,-.4798;-1.721,-2.8055,-1.955;-1.0636,1.8175,-.8938;3.4871,.8852,1.0762;3.4928,.3578,1.8852;1.2964,2.5079,.992;2.1055,1.9485,1.077;-1.0614,1.8779,2.2607;-1.1553,2.2995,3.1235;-1.3154,-.8697,1.9007;-.52,-1.0896,1.3903;-1.2198,.0862,2.0997;-3.2263,-.8205,-.0124;-2.5881,-.9101,.7404;-4.0587,-1.2072,.2865;-2.6289,1.9344,-.0697;-2.2199,1.9994,.8161;-2.971,1.0195,-.1073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF6 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1083.7313655205 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) -0.0333028371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416603 0.000000 1.411704 2.292401 0.000000 1.394487 2.302862 2.314431 0.000000 1.485158 2.391252 2.343596 2.337131 0.000000 2.168975 2.694522 2.698944 3.294557 1.050316 0.000000 2.128110 2.799132 3.258286 2.541743 1.023352 1.691305 0.000000 5.142977 4.754552 4.733141 6.528304 5.072053 4.223953 5.806425 0.000000 2.775888 2.669275 1.874689 3.831454 3.699906 3.624911 4.604720 3.629304 0.000000 4.770510 3.923104 5.012468 6.044688 4.655782 3.891411 5.043924 2.370451 4.212477 0.000000 3.480788 3.889978 4.733853 3.489546 2.562711 3.057326 1.539796 7.030400 6.048151 5.904408 0.000000 3.842625 3.912123 5.132067 4.042782 2.978127 3.228426 2.039235 6.816293 6.196558 5.412926 0.988801 0.000000 3.455797 3.648428 3.681977 4.698765 2.503940 1.454111 2.995723 3.293053 4.042569 3.173571 4.091670 4.021823 0.000000 3.545513 3.493524 3.562719 4.901781 2.980419 1.999363 3.612340 2.344743 3.458742 2.471162 4.799853 4.669327 0.984722 0.000000 3.595710 3.970588 4.920653 3.250601 3.030403 3.719865 2.067142 7.657937 6.289472 6.469567 0.965988 1.557960 4.884981 5.510394 0.000000 3.991013 3.966045 4.458127 5.161270 2.975600 2.005752 3.173665 3.648080 4.761798 2.962341 3.944657 3.659676 0.987644 1.559775 4.788630 0.000000 3.655777 3.305058 2.834263 4.749186 4.485584 4.250031 5.371082 3.164659 0.971759 3.967786 6.784061 6.831327 4.387631 3.630300 7.066389 5.045716 0.000000 3.908788 3.268131 3.305548 4.872072 4.910960 4.765064 5.701483 3.708063 1.536739 4.085236 7.017857 7.000868 4.988626 4.230226 7.206693 5.532991 0.965721 0.000000 4.298497 3.820652 4.047162 5.677757 4.286506 3.493193 4.988922 0.965433 3.046064 1.779185 6.201529 5.978286 2.752828 1.771707 6.783927 3.098779 2.727524 3.200728 0.000000 3.915599 3.439522 3.465116 5.249269 4.218525 3.610651 5.018157 1.561580 2.161977 2.442849 6.337290 6.211203 3.227472 2.295537 6.814379 3.734255 1.743380 2.260048 0.987331 0.000000 5.161262 4.214375 5.626653 6.334600 4.970467 4.261583 5.170184 3.320802 4.982349 0.983078 5.790214 5.158105 3.617235 3.121009 6.335681 3.154995 4.803901 4.815832 2.750592 3.381621 0.000000 6.023312 4.991604 6.425964 7.184689 5.915892 5.209288 6.123039 3.647946 5.585048 1.560224 6.706170 6.032981 4.507816 3.941118 7.223010 4.047070 5.267243 5.187338 3.255395 3.865767 0.964896 0.000000 3.965812 2.828664 4.987071 4.653037 4.061934 3.938619 3.896968 5.265236 4.950140 3.221139 4.148272 3.494909 4.257969 4.149975 4.333360 3.885085 5.179167 4.962409 4.365281 4.508148 2.782714 3.400725 0.000000 3.039202 1.864285 4.064383 3.746112 3.330211 3.336761 3.291042 5.000942 4.136268 3.294311 3.805857 3.360893 3.892942 3.775565 3.946831 3.736840 4.478289 4.294382 4.049674 4.027552 3.139565 3.859268 0.970386 0.000000 4.263098 3.138351 5.088425 5.175842 4.259281 3.897051 4.245001 4.502372 4.800313 2.313440 4.663771 3.998075 3.884401 3.635061 5.005343 3.461588 4.882693 4.725228 3.663704 3.946060 1.805859 2.439480 0.981096 1.541292 0.000000 4.746635 4.332805 5.968473 5.223127 4.021610 3.905600 3.331944 6.508158 6.581547 4.667303 2.702958 1.722092 4.205370 4.666795 3.159077 3.523192 7.011728 7.080605 5.704533 6.105915 4.139420 4.884375 2.704463 3.060135 3.051108 0.000000 4.351925 3.681306 5.554366 4.897087 3.905518 3.794663 3.374743 6.032882 5.970251 4.062979 3.078098 2.188682 4.126636 4.395822 3.407304 3.526237 6.343817 6.316238 5.180265 5.505871 3.523433 4.246549 1.722699 2.175283 2.170825 0.991018 0.000000 5.597893 5.122896 6.863211 5.952361 4.931031 4.864880 4.177990 7.347890 7.459496 5.378376 3.312819 2.339734 5.146226 5.593320 3.611551 4.417273 7.870226 7.875843 6.555645 6.969959 4.732723 5.364229 3.200788 3.708725 3.608303 0.965277 1.567438 0.000000 5.254959 4.907442 5.964367 6.289077 4.307211 3.523482 4.163132 4.611929 6.133348 3.158583 4.368666 3.718772 2.755024 3.080449 5.181262 1.772843 6.310290 6.616805 4.106616 4.871351 2.809030 3.535648 3.670258 3.965330 3.179234 2.819451 2.957830 3.469961 0.000000 5.221944 4.644221 5.870071 6.328806 4.518333 3.724569 4.493181 4.081103 5.761904 2.320931 4.845579 4.162343 2.931919 2.942965 5.569149 2.072160 5.820572 6.039221 3.557230 4.333569 1.855648 2.558714 3.197870 3.572336 2.511584 3.106624 2.933658 3.734175 0.977854 0.000000 5.029761 4.663797 5.941050 5.901173 4.092424 3.508829 3.739351 5.284461 6.290175 3.625109 3.672090 2.907450 3.137149 3.565969 4.428001 2.212095 6.567006 6.796147 4.651265 5.294935 3.160758 3.920807 3.215928 3.563516 2.967905 1.860015 2.142056 2.509263 0.977455 1.541779 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.631,-1.3166,.0628;1.1365,-.5448,1.1428;2.7742,-.6711,-.4563;1.936,-2.6059,.4979;.6253,-1.4131,-1.0258;.2517,-.5064,-1.402;-.1551,-2.047,-.8347;.9458,3.6484,-1.0902;3.0875,1.0396,.2436;-.7292,2.8179,.3671;-1.3594,-2.9744,-.589;-2.0472,-2.4052,-.1639;-.2786,.7215,-1.9724;.1468,1.4866,-1.5215;-1.1189,-3.6333,.0751;-1.2352,.7969,-1.7388;3.1492,1.9855,.4573;3.1369,2.0245,1.4222;.7777,2.8473,-.5783;1.6419,2.5917,-.1751;-1.5975,2.6433,.7937;-1.846,3.4563,1.2501;-1.4244,.189,2.0937;-.5536,-.136,1.8149;-1.4858,1.0862,1.7015;-3.0953,-1.2034,.4864;-2.54,-.7321,1.1584;-3.8941,-1.4921,.945;-2.8845,1.0804,-1.1535;-2.5911,1.7104,-.4657;-3.0894,.264,-.6566; 0.4962382 0.4324424 0.3010968 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04423847254 -1013.04423847252 0.000000000025 -1013.04423847 2 1.009750426461e+03 -4.568454054178e+03 1.461948618706e+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. 1 Singlet-A 7.7764 159.44 0.0340 0.000 60 62 0.26833 61 62 0.62205 61 64 -0.14810 -1012.75846162 2 Singlet-A 7.8370 158.20 0.0268 0.000 60 62 0.62481 60 64 -0.12191 61 62 -0.26326 3 Singlet-A 7.9854 155.26 0.0228 0.000 56 62 -0.16162 56 63 -0.10302 58 62 0.27299 58 63 0.11798 59 62 0.56782 59 64 -0.10523 4 Singlet-A 8.0054 154.87 0.0440 0.000 56 62 0.43951 56 63 0.19282 58 62 -0.33903 59 62 0.31639 59 63 -0.11505 5 Singlet-A 8.0476 154.06 0.0682 0.000 55 62 -0.15957 56 62 0.41469 56 63 0.13550 57 62 0.20579 58 62 0.41937 58 64 -0.12360 59 62 -0.11551 6 Singlet-A 8.0854 153.34 0.0588 0.000 55 62 -0.17853 56 62 -0.13202 57 62 0.58460 58 62 -0.23411 7 Singlet-A 8.1378 152.36 0.0827 0.000 54 62 -0.15477 54 63 0.10306 55 62 0.58760 55 64 -0.10268 57 62 0.21381 57 63 -0.12037 58 62 0.12064 8 Singlet-A 8.2024 151.16 0.0861 0.000 54 62 0.62007 54 63 -0.20993 55 62 0.13443 57 62 0.14344 9 Singlet-A 8.5229 145.47 0.0023 0.000 60 63 0.12167 61 63 0.67633 10 Singlet-A 8.6004 144.16 0.0075 0.000 60 63 0.68019 61 63 -0.11943 11 Singlet-A 8.6514 143.31 0.0134 0.000 61 62 0.17688 61 64 0.64742 61 67 -0.10841 12 Singlet-A 8.7216 142.16 0.0168 0.000 57 62 -0.12072 59 62 0.18217 59 63 0.61853 59 64 0.10453 13 Singlet-A 8.7445 141.79 0.0053 0.000 58 63 0.12289 60 62 0.14529 60 64 0.63843 14 Singlet-A 8.7833 141.16 0.0101 0.000 53 62 0.12396 54 62 -0.19399 54 63 -0.22652 56 63 -0.10657 57 63 0.56544 59 63 0.11735 15 Singlet-A 8.7972 140.94 0.0112 0.000 55 63 -0.10870 56 62 0.22700 56 63 -0.38299 56 64 -0.11342 57 63 -0.10361 58 62 -0.13121 58 63 0.45077 16 Singlet-A 8.8339 140.35 0.0086 0.000 55 63 -0.12957 56 62 -0.17719 56 63 0.44645 58 63 0.39033 58 64 -0.15083 60 64 -0.12744 17 Singlet-A 8.8704 139.77 0.0100 0.000 54 62 0.18504 54 63 0.52279 57 63 0.23380 58 63 -0.11580 59 64 -0.27562 18 Singlet-A 8.8902 139.46 0.0232 0.000 55 62 -0.17198 55 63 0.50645 57 63 -0.17578 58 64 -0.18872 58 66 0.10933 59 64 -0.24213 60 64 -0.10427 19 Singlet-A 8.9339 138.78 0.0072 0.000 54 63 0.19743 55 63 0.36089 56 63 0.10362 57 63 0.11103 58 63 0.22148 58 64 0.26656 59 64 0.35123 20 Singlet-A 8.9509 138.52 0.0157 0.000 54 63 -0.11345 56 64 0.11664 57 63 -0.10347 57 64 -0.10517 58 62 0.10764 58 64 0.47834 59 63 0.10651 59 64 -0.37072 PT6662.100S Fri Sep 30 00:44:03 2022 -24.65587 -24.65376 -24.64987 -19.16107 -19.13508 -19.13435 -19.13327 -19.13158 -19.13123 -19.12646 -19.12099 -19.11651 -6.87202 -1.21082 -1.16734 -1.16511 -1.06204 -1.03197 -1.02896 -1.02319 -1.01632 -1.01515 -1.00950 -1.00392 -0.99638 -0.59691 -0.58128 -0.54956 -0.54664 -0.54483 -0.54413 -0.53941 -0.53780 -0.53267 -0.52547 -0.52203 -0.51010 -0.50241 -0.44784 -0.43612 -0.43285 -0.43089 -0.42382 -0.41602 -0.40909 -0.40553 -0.39895 -0.39548 -0.39364 -0.38518 -0.38017 -0.37365 -0.36974 -0.33620 -0.33366 -0.33188 -0.33115 -0.32999 -0.32743 -0.32217 -0.31763 -0.00472 0.01668 0.02336 0.03525 0.05378 0.05791 0.07624 0.08091 0.08477 0.10352 0.10767 0.12101 0.12467 0.12858 0.13124 0.13460 0.13983 0.15247 0.15933 0.16374 0.17157 0.17581 0.17665 0.18117 0.18452 0.19190 0.19450 0.20365 0.20791 0.21189 0.22159 0.22346 0.22460 0.23112 0.23603 0.23993 0.24323 0.25148 0.25432 0.25689 0.26322 0.26862 0.27335 0.27533 0.27945 0.28429 0.28610 0.28957 0.29766 0.29906 0.30446 0.30734 0.31378 0.31718 0.32376 0.33014 0.33390 0.35529 0.35948 0.37714 0.37789 0.38843 0.39910 0.40738 0.42739 0.43678 0.45106 0.46373 0.46885 0.48402 0.49320 0.49863 0.50280 0.51157 0.52535 0.53674 0.54094 0.54968 0.56134 0.56939 0.57255 0.58507 0.59308 0.60071 0.60362 0.61178 0.62505 0.63150 0.65149 0.66177 0.66681 0.67818 0.69292 0.71119 0.71381 0.78200 0.93963 0.94322 0.95222 0.96141 0.97523 0.97930 0.99161 1.01128 1.01271 1.01678 1.02622 1.03397 1.04481 1.04800 1.05948 1.07207 1.07967 1.08086 1.09274 1.09383 1.09743 1.10687 1.11010 1.11989 1.12791 1.14111 1.15901 1.16590 1.18529 1.22910 1.24492 1.25528 1.26163 1.27440 1.29601 1.29820 1.31143 1.31440 1.31668 1.32134 1.33662 1.33692 1.35323 1.36694 1.36805 1.37658 1.37890 1.38849 1.39981 1.40313 1.41007 1.43218 1.44146 1.44949 1.46977 1.47229 1.47707 1.49708 1.50244 1.50669 1.50871 1.53000 1.54695 1.55641 1.57857 1.58980 1.59189 1.60476 1.61977 1.63752 1.64438 1.66018 1.67314 1.69471 1.70284 1.71608 1.72600 1.73795 1.75105 1.78339 1.79440 1.80868 1.83686 1.87592 1.88096 1.95365 1.99768 2.01747 2.02299 2.04089 2.04600 2.05685 2.06804 2.12217 2.19464 2.21171 2.24259 2.25060 2.28897 2.29242 2.30812 2.33108 2.35495 2.36983 2.37436 2.39086 2.40087 2.41989 2.44679 2.47582 2.55601 2.57168 2.61308 2.62683 2.63781 2.69656 2.70115 2.70848 2.71462 2.71978 2.73651 2.78013 2.80549 2.81561 2.83192 2.85344 2.89713 2.91393 3.07176 3.08382 3.08910 3.09789 3.10343 3.11443 3.12019 3.12926 3.13898 3.14654 3.16127 3.16439 3.17503 3.18688 3.20398 3.21484 3.24081 3.27650 3.29366 3.29855 3.31458 3.31808 3.32555 3.34358 3.35675 3.35971 3.46814 3.62816 3.67588 3.68407 3.69291 3.72260 3.73435 3.73670 3.76117 3.77263 3.79456 3.80260 3.81148 3.82175 3.83192 3.83672 3.88268 3.89616 3.90130 3.91750 3.92396 3.92954 3.93232 3.93872 3.95449 3.95582 3.96195 3.96992 4.08502 4.23345 4.25314 4.38992 4.64514 4.65486 4.99219 5.00266 5.00643 5.01942 5.03286 5.04724 5.05954 5.07237 5.08778 5.35699 5.38442 5.39199 5.42095 5.44601 5.46083 5.47724 5.49794 5.57575 5.62959 5.65467 5.66192 5.67109 5.67358 5.69544 5.74456 5.75440 5.81290 6.31282 6.33495 6.37865 6.39565 6.41417 6.45719 6.48485 6.62535 6.66575 14.55744 49.88379 49.88993 49.89973 49.91357 49.92221 49.92823 49.94315 49.95416 49.98108 66.82397 66.83357 66.85402 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.985503 -0.429616 -0.424388 -0.423361 -0.925190 0.600729 0.581655 0.337599 0.333683 0.409424 -0.760760 0.447104 -0.821758 0.428684 0.326576 0.406939 -0.653039 0.309374 -0.790970 0.451945 -0.756784 0.358548 -0.682532 0.308529 0.388453 -0.750247 0.392119 0.347233 -0.731872 0.361234 0.375186 0.00000 -4.8543 5.9732 4.6482 8.9917 -89.9311 -58.7442 -94.0039 14.9438 -7.9076 0.5369 -9.0381 22.1489 -13.1108 14.9438 -7.9076 0.5369 -63.1953 92.7337 14.3135 -39.0177 -13.6558 61.8355 25.8158 15.3683 28.1360 5.6414 -2041.6357 -1266.4632 -751.3440 118.4938 -108.6428 28.7760 -50.4858 17.3084 17.9857 -634.2786 -437.9764 -352.2036 31.3421 -97.2512 38.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442385 RMSD=6.331e-09 PG=C01 [X(B1F3H18O9)] 0 1.3985383331 -1.3228915563 -0.9552924487 0 1.0622116871 -1.2623752322 0.419475014 0 2.6327645623 -0.6627080929 -1.1390072659 0 1.4728897092 -2.6521329164 -1.370243403 0 0.3795801275 -0.6281035618 -1.7827512693 0 0.1699004536 0.369582766 -1.5301250765 0 -0.499333853 -1.1389225141 -1.9003258733 0 1.5993203137 3.4243180135 1.0129302699 0 3.2548052817 0.2591813247 0.3701788782 0 -0.1807120046 2.1448965507 1.9149305807 0 -1.8473192289 -1.8578274697 -2.0928939715 0 -2.4173844698 -1.5524938825 -1.34488074 0 -0.1385578688 1.7595910515 -1.2348818572 0 0.4218309326 2.0521131086 -0.4798503534 0 -1.7210094628 -2.8055355894 -1.9549529297 0 -1.0636116356 1.8175247519 -0.8937669101 0 3.4871164618 0.8851675496 1.0762154511 0 3.492759656 0.3577562965 1.8851796287 0 1.2964249449 2.5078700933 0.9919910269 0 2.1055229638 1.9484519441 1.0770453995 0 -1.0614094405 1.8778894207 2.2606498275 0 -1.1553240151 2.2995292743 3.123450416 0 -1.3154135198 -0.8697326594 1.9007145542 0 -0.5199549418 -1.0896270573 1.3902821877 0 -1.2197795016 0.086204757 2.0996814779 0 -3.2263018225 -0.8204540473 -0.0124502247 0 -2.5881142096 -0.910054677 0.7404139751 0 -4.0586609939 -1.2072058836 0.286481424 0 -2.6289156005 1.9343889961 -0.0696677832 0 -2.2198850658 1.9994158829 0.8161443372 0 -2.9709652261 1.0195091885 -0.1072964936 Gaussian 16 30-Sep-2022 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 scrf=(smd,Solvent=Water) 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3985,-1.3229,-.9553;1.0622,-1.2624,.4195;2.6328,-.6627,-1.139;1.4729,-2.6521,-1.3702;.3796,-.6281,-1.7828;.1699,.3696,-1.5301;-.4993,-1.1389,-1.9003;1.5993,3.4243,1.0129;3.2548,.2592,.3702;-.1807,2.1449,1.9149;-1.8473,-1.8578,-2.0929;-2.4174,-1.5525,-1.3449;-.1386,1.7596,-1.2349;.4218,2.0521,-.4798;-1.721,-2.8055,-1.955;-1.0636,1.8175,-.8938;3.4871,.8852,1.0762;3.4928,.3578,1.8852;1.2964,2.5079,.992;2.1055,1.9485,1.077;-1.0614,1.8779,2.2607;-1.1553,2.2995,3.1235;-1.3154,-.8697,1.9007;-.52,-1.0896,1.3903;-1.2198,.0862,2.0997;-3.2263,-.8205,-.0124;-2.5881,-.9101,.7404;-4.0587,-1.2072,.2865;-2.6289,1.9344,-.0697;-2.2199,1.9994,.8161;-2.971,1.0195,-.1073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF6 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1083.7313655205 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) -0.0333028371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416603 0.000000 1.411704 2.292401 0.000000 1.394487 2.302862 2.314431 0.000000 1.485158 2.391252 2.343596 2.337131 0.000000 2.168975 2.694522 2.698944 3.294557 1.050316 0.000000 2.128110 2.799132 3.258286 2.541743 1.023352 1.691305 0.000000 5.142977 4.754552 4.733141 6.528304 5.072053 4.223953 5.806425 0.000000 2.775888 2.669275 1.874689 3.831454 3.699906 3.624911 4.604720 3.629304 0.000000 4.770510 3.923104 5.012468 6.044688 4.655782 3.891411 5.043924 2.370451 4.212477 0.000000 3.480788 3.889978 4.733853 3.489546 2.562711 3.057326 1.539796 7.030400 6.048151 5.904408 0.000000 3.842625 3.912123 5.132067 4.042782 2.978127 3.228426 2.039235 6.816293 6.196558 5.412926 0.988801 0.000000 3.455797 3.648428 3.681977 4.698765 2.503940 1.454111 2.995723 3.293053 4.042569 3.173571 4.091670 4.021823 0.000000 3.545513 3.493524 3.562719 4.901781 2.980419 1.999363 3.612340 2.344743 3.458742 2.471162 4.799853 4.669327 0.984722 0.000000 3.595710 3.970588 4.920653 3.250601 3.030403 3.719865 2.067142 7.657937 6.289472 6.469567 0.965988 1.557960 4.884981 5.510394 0.000000 3.991013 3.966045 4.458127 5.161270 2.975600 2.005752 3.173665 3.648080 4.761798 2.962341 3.944657 3.659676 0.987644 1.559775 4.788630 0.000000 3.655777 3.305058 2.834263 4.749186 4.485584 4.250031 5.371082 3.164659 0.971759 3.967786 6.784061 6.831327 4.387631 3.630300 7.066389 5.045716 0.000000 3.908788 3.268131 3.305548 4.872072 4.910960 4.765064 5.701483 3.708063 1.536739 4.085236 7.017857 7.000868 4.988626 4.230226 7.206693 5.532991 0.965721 0.000000 4.298497 3.820652 4.047162 5.677757 4.286506 3.493193 4.988922 0.965433 3.046064 1.779185 6.201529 5.978286 2.752828 1.771707 6.783927 3.098779 2.727524 3.200728 0.000000 3.915599 3.439522 3.465116 5.249269 4.218525 3.610651 5.018157 1.561580 2.161977 2.442849 6.337290 6.211203 3.227472 2.295537 6.814379 3.734255 1.743380 2.260048 0.987331 0.000000 5.161262 4.214375 5.626653 6.334600 4.970467 4.261583 5.170184 3.320802 4.982349 0.983078 5.790214 5.158105 3.617235 3.121009 6.335681 3.154995 4.803901 4.815832 2.750592 3.381621 0.000000 6.023312 4.991604 6.425964 7.184689 5.915892 5.209288 6.123039 3.647946 5.585048 1.560224 6.706170 6.032981 4.507816 3.941118 7.223010 4.047070 5.267243 5.187338 3.255395 3.865767 0.964896 0.000000 3.965812 2.828664 4.987071 4.653037 4.061934 3.938619 3.896968 5.265236 4.950140 3.221139 4.148272 3.494909 4.257969 4.149975 4.333360 3.885085 5.179167 4.962409 4.365281 4.508148 2.782714 3.400725 0.000000 3.039202 1.864285 4.064383 3.746112 3.330211 3.336761 3.291042 5.000942 4.136268 3.294311 3.805857 3.360893 3.892942 3.775565 3.946831 3.736840 4.478289 4.294382 4.049674 4.027552 3.139565 3.859268 0.970386 0.000000 4.263098 3.138351 5.088425 5.175842 4.259281 3.897051 4.245001 4.502372 4.800313 2.313440 4.663771 3.998075 3.884401 3.635061 5.005343 3.461588 4.882693 4.725228 3.663704 3.946060 1.805859 2.439480 0.981096 1.541292 0.000000 4.746635 4.332805 5.968473 5.223127 4.021610 3.905600 3.331944 6.508158 6.581547 4.667303 2.702958 1.722092 4.205370 4.666795 3.159077 3.523192 7.011728 7.080605 5.704533 6.105915 4.139420 4.884375 2.704463 3.060135 3.051108 0.000000 4.351925 3.681306 5.554366 4.897087 3.905518 3.794663 3.374743 6.032882 5.970251 4.062979 3.078098 2.188682 4.126636 4.395822 3.407304 3.526237 6.343817 6.316238 5.180265 5.505871 3.523433 4.246549 1.722699 2.175283 2.170825 0.991018 0.000000 5.597893 5.122896 6.863211 5.952361 4.931031 4.864880 4.177990 7.347890 7.459496 5.378376 3.312819 2.339734 5.146226 5.593320 3.611551 4.417273 7.870226 7.875843 6.555645 6.969959 4.732723 5.364229 3.200788 3.708725 3.608303 0.965277 1.567438 0.000000 5.254959 4.907442 5.964367 6.289077 4.307211 3.523482 4.163132 4.611929 6.133348 3.158583 4.368666 3.718772 2.755024 3.080449 5.181262 1.772843 6.310290 6.616805 4.106616 4.871351 2.809030 3.535648 3.670258 3.965330 3.179234 2.819451 2.957830 3.469961 0.000000 5.221944 4.644221 5.870071 6.328806 4.518333 3.724569 4.493181 4.081103 5.761904 2.320931 4.845579 4.162343 2.931919 2.942965 5.569149 2.072160 5.820572 6.039221 3.557230 4.333569 1.855648 2.558714 3.197870 3.572336 2.511584 3.106624 2.933658 3.734175 0.977854 0.000000 5.029761 4.663797 5.941050 5.901173 4.092424 3.508829 3.739351 5.284461 6.290175 3.625109 3.672090 2.907450 3.137149 3.565969 4.428001 2.212095 6.567006 6.796147 4.651265 5.294935 3.160758 3.920807 3.215928 3.563516 2.967905 1.860015 2.142056 2.509263 0.977455 1.541779 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.631,-1.3166,.0628;1.1365,-.5448,1.1428;2.7742,-.6711,-.4563;1.936,-2.6059,.4979;.6253,-1.4131,-1.0258;.2517,-.5064,-1.402;-.1551,-2.047,-.8347;.9458,3.6484,-1.0902;3.0875,1.0396,.2436;-.7292,2.8179,.3671;-1.3594,-2.9744,-.589;-2.0472,-2.4052,-.1639;-.2786,.7215,-1.9724;.1468,1.4866,-1.5215;-1.1189,-3.6333,.0751;-1.2352,.7969,-1.7388;3.1492,1.9855,.4573;3.1369,2.0245,1.4222;.7777,2.8473,-.5783;1.6419,2.5917,-.1751;-1.5975,2.6433,.7937;-1.846,3.4563,1.2501;-1.4244,.189,2.0937;-.5536,-.136,1.8149;-1.4858,1.0862,1.7015;-3.0953,-1.2034,.4864;-2.54,-.7321,1.1584;-3.8941,-1.4921,.945;-2.8845,1.0804,-1.1535;-2.5911,1.7104,-.4657;-3.0894,.264,-.6566; 0.4962382 0.4324424 0.3010968 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= 4.07D-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= 740 729 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05120766715 -1013.09019824482 -0.038990577670 -1013.09037073087 -0.000172486056 -1013.09052960992 -0.000158879046 -1013.09053969468 -0.000010084766 -1013.09054060007 -0.000000905391 -1013.09054063837 -0.000000038300 -1013.09054064965 -0.000000011273 -1013.09054064968 -0.000000000038 -1013.09054064979 -0.000000000101 -1013.09054065 10 1.009622096054e+03 -4.568773101760e+03 1.462349694517e+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. PT3382.300S Fri Sep 30 00:51:07 2022 -24.65384 -24.65168 -24.64782 -19.15892 -19.13476 -19.13403 -19.13298 -19.13140 -19.13083 -19.12611 -19.12078 -19.11646 -6.86142 -1.20681 -1.16411 -1.16184 -1.05976 -1.03106 -1.02792 -1.02211 -1.01536 -1.01398 -1.00847 -1.00277 -0.99531 -0.59340 -0.57902 -0.54759 -0.54502 -0.54358 -0.54293 -0.53816 -0.53665 -0.53151 -0.52392 -0.52061 -0.50727 -0.49954 -0.44735 -0.43586 -0.43168 -0.42985 -0.42280 -0.41572 -0.40879 -0.40495 -0.39872 -0.39507 -0.39293 -0.38508 -0.37933 -0.37350 -0.36926 -0.33614 -0.33390 -0.33206 -0.33111 -0.33025 -0.32743 -0.32233 -0.31788 -0.00520 0.01604 0.02265 0.03440 0.05190 0.05657 0.07407 0.07860 0.08267 0.10098 0.10674 0.11902 0.12252 0.12613 0.12879 0.13269 0.13766 0.15028 0.15747 0.16232 0.16906 0.17328 0.17393 0.17852 0.18232 0.18878 0.19087 0.20018 0.20359 0.20685 0.21536 0.21757 0.21992 0.22353 0.22845 0.23267 0.23935 0.24478 0.24898 0.25180 0.25746 0.26379 0.26867 0.27254 0.27458 0.27905 0.28303 0.28405 0.29157 0.29517 0.29556 0.30131 0.30447 0.30891 0.31137 0.31332 0.32142 0.34796 0.35091 0.35973 0.37079 0.37461 0.38990 0.39028 0.40709 0.41819 0.42180 0.42914 0.44588 0.44833 0.44999 0.46126 0.46652 0.47497 0.47894 0.50163 0.50748 0.51275 0.51737 0.52446 0.52967 0.53322 0.54581 0.55090 0.55498 0.55871 0.56675 0.57154 0.58108 0.58873 0.59646 0.60841 0.62136 0.62517 0.63537 0.63816 0.64090 0.65711 0.66101 0.66576 0.67000 0.68510 0.68774 0.69717 0.70642 0.71519 0.72292 0.72592 0.74613 0.75360 0.76306 0.76662 0.78783 0.79792 0.79936 0.81356 0.82973 0.83506 0.83892 0.84811 0.85774 0.86092 0.87349 0.87932 0.88947 0.90022 0.90554 0.91200 0.92159 0.92424 0.92894 0.93582 0.94397 0.95339 0.95743 0.96926 0.97865 0.98968 0.99523 1.00220 1.00722 1.01246 1.01307 1.02274 1.02474 1.03090 1.03973 1.04298 1.05152 1.05794 1.06203 1.06879 1.08055 1.08369 1.09013 1.09578 1.11026 1.11740 1.12579 1.13364 1.13776 1.14363 1.14547 1.14878 1.15815 1.16825 1.17149 1.18087 1.19026 1.19893 1.20638 1.21239 1.22883 1.23138 1.23918 1.24324 1.26020 1.26539 1.27313 1.28201 1.29090 1.29744 1.30515 1.31629 1.32394 1.32495 1.33371 1.34181 1.34671 1.35871 1.36815 1.37219 1.38616 1.39122 1.40807 1.41214 1.41386 1.42076 1.43276 1.43346 1.43904 1.44293 1.44955 1.46663 1.47998 1.48562 1.50064 1.50341 1.51532 1.52042 1.54269 1.54852 1.55165 1.56231 1.56422 1.56886 1.58083 1.59196 1.59341 1.61027 1.61805 1.63283 1.65517 1.65776 1.67004 1.68422 1.69022 1.69618 1.71188 1.73018 1.74326 1.75958 1.76864 1.77799 1.79610 1.80466 1.81943 1.85105 1.86034 1.87839 1.88749 1.90615 1.93409 1.96937 1.98116 1.98380 2.02259 2.06900 2.08134 2.09302 2.11251 2.11941 2.14560 2.18015 2.19579 2.20014 2.23671 2.25244 2.26671 2.27004 2.28900 2.29821 2.32463 2.34638 2.35751 2.37580 2.41259 2.43997 2.56721 2.57392 2.63211 2.65190 2.70343 2.72314 2.72961 2.74628 2.75067 2.76875 2.79204 2.79369 2.80065 2.81303 2.83376 2.84017 2.85874 2.87306 2.89384 2.91304 2.93261 2.97461 2.98031 3.02534 3.07740 3.12469 3.13244 3.14920 3.16318 3.17405 3.18232 3.19947 3.22897 3.23564 3.26369 3.28022 3.28739 3.30169 3.31603 3.32958 3.33877 3.34579 3.35513 3.36794 3.38012 3.39280 3.39940 3.41034 3.42788 3.43264 3.43944 3.45164 3.45866 3.46966 3.47539 3.48055 3.48794 3.49999 3.51032 3.52547 3.53097 3.54592 3.55571 3.56092 3.56636 3.58249 3.59930 3.61537 3.62716 3.63521 3.69009 3.70925 3.74028 3.80280 3.81511 3.82623 3.83537 3.85063 3.93584 3.96222 4.00204 4.01609 4.02352 4.03564 4.04148 4.06910 4.12141 4.12682 4.14059 4.14700 4.16480 4.16954 4.17817 4.20270 4.21598 4.22642 4.23879 4.25983 4.27555 4.29082 4.29533 4.32725 4.33939 4.35099 4.37392 4.37541 4.40743 4.41833 4.46684 4.62864 4.63548 4.63762 4.64029 4.64993 4.65736 4.66847 4.67430 4.68348 4.70575 4.72385 4.73094 4.74271 4.76133 4.76945 4.78676 4.79829 4.80659 4.80957 4.84112 4.84394 4.85700 4.86329 4.87805 4.89872 4.90422 4.91241 4.92412 4.94490 4.97721 4.98538 4.98909 5.01360 5.03160 5.04939 5.05683 5.06136 5.08613 5.11056 5.13526 5.15267 5.16600 5.17972 5.18555 5.19467 5.19955 5.20494 5.23501 5.24030 5.24777 5.25750 5.27406 5.28081 5.28767 5.29397 5.29665 5.30506 5.32299 5.33331 5.33980 5.34760 5.37298 5.39411 5.39725 5.40435 5.40957 5.41800 5.42715 5.43050 5.43696 5.45471 5.46406 5.47042 5.47397 5.49700 5.50229 5.50583 5.51606 5.55571 5.56598 5.57287 5.57656 5.58343 5.59187 5.59479 5.60151 5.60784 5.61367 5.62941 5.65851 5.67673 5.68173 5.70352 5.71525 5.73052 5.73494 5.74816 5.75373 5.77059 5.80251 5.80520 5.82456 5.84624 5.88498 5.90371 5.91948 5.93563 5.95768 5.97282 6.10060 6.38229 6.45683 6.46836 6.51387 6.55860 6.58529 6.64311 6.64604 6.65089 6.66192 6.69516 6.70838 6.74107 6.74503 6.75183 6.77985 6.85611 6.90053 6.92106 6.94139 6.95056 6.95715 6.97452 6.97621 6.98943 6.99506 7.00765 7.01200 7.03046 7.03558 7.04335 7.06916 7.08082 7.08699 7.09157 7.12857 7.15732 7.17278 7.18522 7.22647 7.35367 7.38076 7.38665 7.43860 7.45644 7.65679 8.03616 8.06200 14.37219 14.38220 14.38408 14.38962 14.39122 14.39280 14.39986 14.40478 14.41052 14.42273 14.42489 14.43177 14.43890 14.44206 14.44506 14.44940 14.45048 14.45650 14.46162 14.47572 14.48315 14.49321 14.49833 14.50856 14.52466 14.53400 14.59939 14.66453 14.67185 14.67514 14.68479 14.68802 14.69138 14.69808 14.70977 14.77801 14.93425 15.04561 15.04644 15.05150 15.05630 15.07216 15.07695 15.08548 15.08861 15.99698 19.33059 19.34952 19.35969 19.36588 19.37673 19.38230 19.39919 19.43493 19.44828 19.46714 19.50411 19.55015 19.57572 19.61015 19.65477 50.01580 50.02444 50.03337 50.03982 50.05314 50.06418 50.07990 50.10057 50.12671 66.98310 67.06174 67.07960 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.270181 -0.497616 -0.429401 -0.430130 -1.293449 0.772740 0.670826 0.296162 0.365080 0.457555 -0.815464 0.505200 -0.960509 0.485013 0.294059 0.465574 -0.686769 0.284298 -0.806732 0.513146 -0.745897 0.315671 -0.792366 0.357443 0.428933 -0.771281 0.468720 0.302819 -0.799490 0.387773 0.387910 -0.00000 -4.8684 5.8972 4.3180 8.7820 -88.8149 -58.3929 -92.7308 14.9664 -7.7155 0.6481 -8.8353 21.5866 -12.7513 14.9664 -7.7155 0.6481 -62.8614 91.3098 13.4630 -37.9401 -12.3795 59.3193 24.1744 14.9959 26.5317 5.3088 -2024.9371 -1263.8964 -740.4342 120.6952 -105.3959 30.6290 -47.8730 16.7512 17.4229 -627.0471 -432.8530 -349.9525 30.5563 -95.0792 36.6950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-069 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0905406 RMSD=2.119e-09 Dipole=-1.4503632,1.1407114,2.921126 Quadrupole=-2.0556294,3.1392145,-1.083585,15.0073832,3.7786751,10.2529032 PG=C01 [X(B1F3H18O9)] 0 1.3985383331 -1.3228915563 -0.9552924487 0 1.0622116871 -1.2623752322 0.419475014 0 2.6327645623 -0.6627080929 -1.1390072659 0 1.4728897092 -2.6521329164 -1.370243403 0 0.3795801275 -0.6281035618 -1.7827512693 0 0.1699004536 0.369582766 -1.5301250765 0 -0.499333853 -1.1389225141 -1.9003258733 0 1.5993203137 3.4243180135 1.0129302699 0 3.2548052817 0.2591813247 0.3701788782 0 -0.1807120046 2.1448965507 1.9149305807 0 -1.8473192289 -1.8578274697 -2.0928939715 0 -2.4173844698 -1.5524938825 -1.34488074 0 -0.1385578688 1.7595910515 -1.2348818572 0 0.4218309326 2.0521131086 -0.4798503534 0 -1.7210094628 -2.8055355894 -1.9549529297 0 -1.0636116356 1.8175247519 -0.8937669101 0 3.4871164618 0.8851675496 1.0762154511 0 3.492759656 0.3577562965 1.8851796287 0 1.2964249449 2.5078700933 0.9919910269 0 2.1055229638 1.9484519441 1.0770453995 0 -1.0614094405 1.8778894207 2.2606498275 0 -1.1553240151 2.2995292743 3.123450416 0 -1.3154135198 -0.8697326594 1.9007145542 0 -0.5199549418 -1.0896270573 1.3902821877 0 -1.2197795016 0.086204757 2.0996814779 0 -3.2263018225 -0.8204540473 -0.0124502247 0 -2.5881142096 -0.910054677 0.7404139751 0 -4.0586609939 -1.2072058836 0.286481424 0 -2.6289156005 1.9343889961 -0.0696677832 0 -2.2198850658 1.9994158829 0.8161443372 0 -2.9709652261 1.0195091885 -0.1072964936