Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF23 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8645,1.6531,1.26;1.4427,.8456,1.5709;1.1831,1.9278,.3104;1.5176,-1.1283,2.0296;-.6257,1.8526,-2.6459;-1.2768,1.3192,-2.1698;-1.3362,.4961,.8965;-.0774,1.2699,1.1466;-.478,1.3832,-3.469;-2.1847,.8602,1.1567;2.1692,-.4088,1.8624;2.6073,-.6432,1.0309;.2706,-2.3308,2.2557;-.2165,-2.1609,3.0646;-.3978,-2.3018,1.5588;1.6016,2.1428,-1.0962;2.1464,1.3744,-1.316;.8135,2.0924,-1.6849;2.557,-.6453,-1.0011;1.6127,-.8594,-1.0063;2.9904,-1.2955,-1.5563;-1.4509,-.5123,-.1554;-1.9315,-1.7206,.3506;-2.2788,-.0556,-1.1879;-.1529,-.7309,-.6743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071780/Gau-27304.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071780/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF23/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0407 1.0386 1.0231 1.4786 1.4832 0.985 1.747 0.9671 0.9589 1.7471 1.4987 0.9593 1.4617 0.9686 0.9594 0.9661 0.9673 0.985 0.9683 0.9586 1.8011 1.3953 1.4 1.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 107.9321 104.7131 106.2742 104.8497 111.0726 114.3584 120.1162 122.8381 112.8025 109.157 104.9645 105.5518 110.4626 112.3245 104.5718 105.0236 109.4948 105.9137 106.7305 159.9203 111.3146 110.6168 107.3653 110.2609 108.3724 108.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 5 20 1 1 11 1 5 20 2 3 4 8 18 25 2 3 4 8 18 25 11 16 13 7 16 22 11 16 13 7 16 22 17 12 5 4 7 1 17 12 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1506 175.7837 171.9281 175.1728 169.0766 187.1579 174.4015 181.5798 185.7979 176.7624 185.1177 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 24 138.2184 -65.105 -110.0422 46.6344 -120.7508 -9.5984 -9.9312 101.2212 11.2048 123.0705 -98.6632 13.2025 -22.6969 88.2523 -139.8405 -28.8913 -68.2524 47.1978 -179.4662 -64.0161 127.7106 -109.3367 9.2532 -75.4882 47.4644 166.0543 -176.1616 -7.0838 -124.5529 111.5257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 823.9161333322 25 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= 326 RedAO= T EigKep= 1.38D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 60 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00124 0.00198 0.00279 0.00429 0.00457 0.00574 0.00905 0.00992 0.01094 0.02009 0.02167 0.02271 0.02578 0.02790 0.03520 0.03757 0.03916 0.04002 0.04294 0.04604 0.05292 0.05770 0.06088 0.06696 0.06779 0.07379 0.08089 0.08685 0.08953 0.10679 0.10969 0.11156 0.11509 0.12524 0.12629 0.13679 0.14650 0.14835 0.16163 0.16847 0.18572 0.18793 0.22598 0.24452 0.27475 0.35072 0.38996 0.40021 0.41507 0.44594 0.45449 0.47026 0.48855 0.50599 0.51581 0.53260 0.54146 0.54249 0.54744 0.55321 0.55705 0.55847 0.56689 0.60306 0.72595 1.54305 2.74338 2.86230 -7.88542448e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.95984 1.96001 1.92581 2.84377 2.84318 1.85995 3.32378 1.83979 1.81627 3.32412 2.88725 1.81435 2.75458 1.83769 1.81628 1.83976 1.83773 1.85991 1.84047 1.81821 3.36065 2.66614 2.66646 2.69790 1.85659 1.84313 1.84356 1.85869 2.02517 2.19522 2.20503 2.09614 1.98200 1.90796 1.83552 1.83685 2.19451 2.02477 1.85841 1.83554 1.90786 1.83687 1.86799 2.65200 1.94481 1.94469 1.85883 1.92531 1.89380 1.89385 3.04242 3.04240 2.99346 3.03817 3.02817 3.10921 3.23294 3.05060 3.11799 3.28874 3.04205 3.14105 2.18634 -0.96068 -2.17749 0.95868 -2.10543 -0.16712 -0.18572 1.75260 0.16704 2.10538 -1.75241 0.18594 -0.56218 1.35689 1.83775 -2.52637 -1.83547 0.56235 2.52862 -1.35674 2.06364 -2.06088 0.00138 -1.08276 1.07591 3.13816 3.13951 0.00072 -2.08969 2.09072 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00016 0.00005 -0.00000 0.00006 0.00000 0.00000 -0.00006 -0.00007 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00008 -0.00004 -0.00004 0.00004 0.00010 -0.00003 0.00007 0.00001 -0.00019 0.00008 -0.00005 0.00012 -0.00006 -0.00010 -0.00012 0.00001 -0.00022 0.00011 -0.00004 -0.00004 -0.00009 0.00011 -0.00001 0.00017 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00008 0.00002 0.00005 0.00005 0.00011 -0.00029 0.00007 -0.00008 -0.00004 0.00001 0.00031 -0.00033 -0.00135 -0.00010 -0.00122 0.00003 -0.00021 -0.00029 -0.00010 -0.00018 0.00007 0.00013 0.00006 0.00012 -0.00054 -0.00049 -0.00079 -0.00073 0.00058 0.00034 0.00073 0.00050 0.00020 0.00021 0.00018 0.00124 0.00125 0.00122 -0.00081 0.00034 0.00033 0.00021 0.00000 -0.00002 -0.00002 -0.00006 0.00002 -0.00003 0.00030 -0.00001 -0.00000 0.00014 0.00007 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00010 0.00005 -0.00003 -0.00001 0.00003 0.00007 -0.00010 0.00003 -0.00001 0.00023 0.00003 0.00005 -0.00009 0.00010 -0.00017 0.00001 0.00039 -0.00005 0.00001 -0.00016 0.00010 0.00004 0.00001 -0.00006 -0.00001 -0.00000 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00013 -0.00011 -0.00003 -0.00012 -0.00013 -0.00002 -0.00007 0.00018 0.00007 -0.00005 0.00018 -0.00036 0.00011 -0.00035 0.00012 0.00008 0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00005 -0.00003 -0.00008 -0.00024 0.00030 0.00013 -0.00054 -0.00008 -0.00037 0.00008 -0.00023 -0.00025 -0.00021 0.00017 0.00015 0.00019 0.00044 -0.00021 -0.00014 -0.00016 0.00005 -0.00005 -0.00001 -0.00022 0.00007 -0.00003 0.00037 -0.00001 0.00000 0.00007 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00007 0.00003 0.00013 0.00004 -0.00003 0.00005 -0.00021 0.00031 -0.00001 0.00017 -0.00015 -0.00000 -0.00028 0.00002 0.00017 0.00006 -0.00003 -0.00020 0.00001 0.00015 -0.00000 0.00011 -0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00009 0.00015 -0.00007 0.00001 -0.00001 -0.00042 0.00005 -0.00014 0.00014 0.00007 0.00027 -0.00015 -0.00171 0.00002 -0.00157 0.00015 -0.00013 -0.00024 -0.00010 -0.00021 0.00009 0.00016 0.00001 0.00009 -0.00061 -0.00073 -0.00049 -0.00060 0.00004 0.00026 0.00036 0.00058 -0.00004 -0.00005 -0.00004 0.00141 0.00140 0.00141 -0.00037 0.00013 0.00019 0.00005 1.95989 1.95996 1.92579 2.84356 2.84325 1.85992 3.32414 1.83978 1.81628 3.32419 2.88725 1.81436 2.75457 1.83771 1.81628 1.83975 1.83771 1.85989 1.84046 1.81821 3.36063 2.66615 2.66640 2.69793 1.85672 1.84317 1.84353 1.85873 2.02497 2.19553 2.20501 2.09631 1.98185 1.90795 1.83524 1.83687 2.19468 2.02482 1.85838 1.83534 1.90786 1.83701 1.86798 2.65211 1.94478 1.94471 1.85886 1.92532 1.89379 1.89383 3.04250 3.04256 2.99339 3.03818 3.02816 3.10879 3.23299 3.05046 3.11812 3.28882 3.04232 3.14089 2.18463 -0.96066 -2.17906 0.95883 -2.10556 -0.16736 -0.18581 1.75239 0.16712 2.10555 -1.75240 0.18602 -0.56279 1.35616 1.83726 -2.52697 -1.83543 0.56261 2.52898 -1.35616 2.06360 -2.06092 0.00134 -1.08135 1.07731 3.13958 3.13914 0.00085 -2.08950 2.09077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000020 0.001713 0.000559 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.942604e-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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0371 1.0372 1.0191 1.5049 1.5045 0.9842 1.7589 0.9736 0.9611 1.759 1.5279 0.9601 1.4577 0.9725 0.9611 0.9736 0.9725 0.9842 0.9739 0.9622 1.7784 1.4109 1.411 1.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 106.3745 105.6036 105.6283 106.4949 116.0339 125.7766 126.3387 120.1001 113.5605 109.3179 105.1677 105.244 125.736 116.0106 106.479 105.1689 109.312 105.2448 107.0277 151.9482 111.4295 111.4227 106.5029 110.3123 108.5065 108.5094 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 5 20 1 1 11 1 5 2 3 4 8 18 25 2 3 4 8 18 11 16 13 7 16 22 11 16 13 7 16 17 12 5 4 7 1 17 12 5 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3177 -DE/DX = 0.0|-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 = 0.0 174.3168 171.5125 174.074 173.5016 178.1445 185.2338 174.7865 178.6476 188.431 174.2967 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 125.2678 -55.043 -124.761 54.9282 -120.6324 -9.575 -10.6408 100.4166 9.5705 120.6296 -100.4058 10.6533 -32.2105 77.744 105.2951 -144.7504 -105.1648 32.2202 144.8793 -77.7357 118.238 -118.0795 0.0791 -62.0375 61.645 179.8036 179.8808 0.041 -119.7303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0267644607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8645,1.6531,1.26;1.4427,.8456,1.5709;1.1831,1.9278,.3104;1.5176,-1.1283,2.0296;-.6257,1.8526,-2.6459;-1.2768,1.3192,-2.1698;-1.3362,.4961,.8965;-.0774,1.2699,1.1466;-.478,1.3832,-3.469;-2.1847,.8602,1.1567;2.1692,-.4088,1.8624;2.6073,-.6432,1.0309;.2706,-2.3308,2.2557;-.2165,-2.1609,3.0646;-.3978,-2.3018,1.5588;1.6016,2.1428,-1.0962;2.1464,1.3744,-1.316;.8135,2.0924,-1.6849;2.557,-.6453,-1.0011;1.6127,-.8594,-1.0063;2.9904,-1.2955,-1.5563;-1.451,-.5123,-.1554;-1.9315,-1.7206,.3506;-2.2788,-.0556,-1.1879;-.1529,-.7309,-.6743; 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0.7215143 0.6926206 0.4705021 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.05546192e-02 -4.70419430e-01 -5.50235840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001036785 0.001615663 0.001131984 -0.001083958 0.001841762 -0.000777176 -0.000475068 -0.000590888 0.002210123 -0.000027283 -0.001646446 0.000424020 0.002392466 0.003119368 0.001656929 -0.004012845 -0.004001395 0.002548345 0.000901507 0.002627101 0.002420188 0.000126851 -0.000909684 -0.000396089 -0.000219141 -0.001061208 -0.003612666 -0.001830144 -0.000173480 0.000072660 0.000875047 0.000375786 0.001229898 0.001724032 -0.000928035 -0.002620541 0.004026902 0.000906648 -0.000025181 -0.001984191 -0.000695983 0.003345901 -0.004740653 0.000472755 -0.004232261 0.000554716 0.001865173 0.000131910 0.001914914 -0.002910335 -0.000976973 -0.000467587 0.000236149 -0.001350811 0.001641152 0.004746199 0.003442411 -0.005568623 -0.001385180 -0.000501727 0.001939279 -0.002141555 -0.002090210 -0.003515416 0.000500549 0.001570045 -0.000529513 -0.006481446 0.004966423 -0.003346730 0.004833634 -0.006576580 0.010667503 -0.000215154 -0.001990621 0.010667503 0.002765196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.033002261461 -860.033003102469 -0.000000841007 -860.033003104233 -0.000000001765 -860.033003112464 -0.000000008230 -860.033003112680 -0.000000000217 -860.033003112732 -0.000000000052 -860.033003112722 0.000000000010 -860.033003113 7 8.574112132904e+02 -3.698437201471e+03 1.152077110006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT25658.900S Mon Apr 24 21:16:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.652550 0.442918 0.466830 0.414034 -0.602486 0.309513 -0.833683 0.478398 0.265986 0.305422 -0.682637 0.334764 -0.567582 0.255600 0.298354 -0.702440 0.326642 0.443329 -0.653703 0.310461 0.306361 1.017785 -0.386269 -0.395573 -0.499472 -0.00000 -24.65096 -24.64331 -24.64328 -19.18126 -19.16342 -19.14282 -19.14280 -19.13896 -19.13888 -19.13518 -6.86074 -1.20252 -1.16017 -1.15671 -1.08942 -1.05296 -1.03712 -1.03471 -1.02468 -1.02285 -1.01814 -0.59931 -0.58760 -0.58013 -0.57150 -0.55973 -0.55673 -0.55047 -0.54946 -0.52959 -0.50420 -0.50067 -0.45810 -0.44614 -0.43919 -0.42885 -0.42258 -0.41578 -0.41109 -0.40290 -0.39561 -0.38806 -0.38685 -0.37293 -0.36773 -0.35713 -0.34080 -0.34048 -0.33511 -0.33452 -0.33025 -0.01777 0.00366 0.00747 0.03220 0.04232 0.07084 0.07767 0.07913 0.09428 0.10273 0.10591 0.11501 0.13191 0.13755 0.14312 0.15124 0.15407 0.15541 0.16053 0.16172 0.17790 0.17869 0.18470 0.19535 0.21133 0.21143 0.21900 0.22084 0.22725 0.22795 0.23211 0.24138 0.24220 0.25786 0.26197 0.26261 0.26965 0.27507 0.28562 0.29155 0.29496 0.30241 0.30615 0.31394 0.32005 0.32257 0.33711 0.35074 0.35099 0.36972 0.36996 0.37454 0.39339 0.41025 0.43761 0.44106 0.45258 0.46321 0.47711 0.49244 0.49747 0.50271 0.50999 0.52753 0.52922 0.52961 0.55476 0.55965 0.56819 0.57325 0.59209 0.60404 0.61310 0.62407 0.63277 0.63699 0.66249 0.67353 0.69983 0.77466 0.90466 0.91592 0.93125 0.95773 0.96273 0.96717 0.98086 1.00016 1.00119 1.01449 1.02078 1.02562 1.03016 1.03766 1.04047 1.04250 1.06931 1.08379 1.09747 1.10551 1.11191 1.11758 1.17205 1.24129 1.24277 1.24966 1.28594 1.28807 1.30113 1.30369 1.31600 1.32328 1.32960 1.35907 1.36339 1.36584 1.37945 1.38127 1.38314 1.39597 1.41798 1.41882 1.42603 1.44302 1.44919 1.46289 1.47485 1.48242 1.50338 1.51204 1.52506 1.54520 1.55311 1.57413 1.59439 1.61244 1.63832 1.63925 1.66428 1.68880 1.69067 1.70799 1.73813 1.74603 1.76901 1.77850 1.80365 1.83033 1.89005 1.89246 1.99736 2.00925 2.03107 2.03744 2.09372 2.11326 2.14419 2.16753 2.19654 2.19900 2.27535 2.27836 2.28790 2.33583 2.34182 2.35608 2.37332 2.41476 2.42796 2.46118 2.46695 2.48603 2.50527 2.60957 2.62277 2.66292 2.67145 2.70863 2.73056 2.74756 2.76970 2.79574 2.84568 2.93731 3.02776 3.05528 3.10023 3.11154 3.11313 3.12178 3.12281 3.13681 3.14416 3.14644 3.16923 3.18196 3.22639 3.27491 3.29647 3.29793 3.30918 3.31722 3.31908 3.33684 3.50240 3.54286 3.66233 3.67662 3.70872 3.71722 3.73316 3.77540 3.80198 3.81306 3.81315 3.84288 3.85823 3.86457 3.86670 3.88407 3.89550 3.89566 3.90791 3.91648 3.92621 3.93568 3.96161 3.96316 4.09195 4.22063 4.25246 4.37732 4.65364 4.73198 4.94959 4.96609 4.96982 4.99483 5.00057 5.05379 5.16650 5.29761 5.34927 5.37613 5.39222 5.39457 5.44924 5.55839 5.63031 5.64581 5.64802 5.65002 5.68752 5.73559 5.75455 6.32131 6.35392 6.40570 6.43587 6.46071 6.49398 6.52093 6.65250 6.73071 14.56561 49.86620 49.87259 49.88163 49.88871 49.91696 49.93846 49.96632 66.82541 66.85497 66.87136 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658259 0.455966 0.456448 0.406862 -0.640424 0.313820 -0.868996 0.515114 0.285941 0.293854 -0.666390 0.325463 -0.640133 0.285804 0.313778 -0.666568 0.325433 0.407075 -0.640963 0.299677 0.308130 1.013778 -0.365540 -0.365591 -0.494280 -0.00000 2.91202747e-03 -9.87112379e-02 -8.35624771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0074 -0.2509 -0.2124 0.3288 -56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832 7.4641 -10.3679 2.9037 0.0282 -0.0166 13.8832 -0.0550 -0.9858 -24.2771 0.1094 42.1085 8.8242 0.0235 -2.7556 -8.8164 0.0228 -851.5554 -1195.6532 -374.5086 0.5655 -0.3067 0.0231 85.2976 -0.0271 91.0672 -432.2219 -315.3700 -210.3779 17.0010 -0.0182 -0.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0330031 1.772E-9 1.291E-5 -1.4529756,-1.76869,3.2216656,-9.4283296,-6.2696556,-4.2385697 C01 [X(B1F3H14O7)] 0.1165057 -0.0314531 -0.0466068 -0.000003754 -0.000001140 0.000000366 0.000022945 -0.000012462 -0.000003883 0.000001067 -0.000014746 0.000009764 0.000024651 0.000017926 -0.000015344 0.000007763 0.000023103 -0.000012337 0.000006832 0.000017563 -0.000000791 0.000003437 0.000004580 -0.000007830 0.000012510 0.000009533 -0.000011883 -0.000013176 -0.000023096 0.000004146 -0.000004487 -0.000011126 -0.000001119 -0.000027762 -0.000004570 0.000027087 -0.000002997 0.000011274 -0.000010543 -0.000006249 -0.000012573 0.000031589 -0.000007332 -0.000005879 -0.000012488 0.000007229 0.000002904 0.000004963 -0.000018146 -0.000000689 -0.000017838 -0.000004739 0.000004724 0.000013221 0.000013771 -0.000000924 0.000009798 -0.000006500 -0.000003779 -0.000009508 0.000007317 -0.000008362 0.000008441 -0.000001778 0.000005090 -0.000000855 0.000008627 0.000033653 -0.000024520 -0.000008012 -0.000014942 -0.000000192 0.000003246 -0.000013621 0.000022603 -0.000014461 -0.000002442 -0.000002847 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9108,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7619;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF23 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9109,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7618;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; Optimization 7H2O-BF3/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF23/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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0371 1.0372 1.0191 1.5049 1.5045 0.9842 1.7589 0.9736 0.9611 1.759 1.5279 0.9601 1.4577 0.9725 0.9611 0.9736 0.9725 0.9842 0.9739 0.9622 1.7784 1.4109 1.411 1.4277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 106.3745 105.6036 105.6283 106.4949 116.0339 125.7766 126.3387 120.1001 113.5605 109.3179 105.1677 105.244 125.736 116.0106 106.479 105.1689 109.312 105.2448 107.0277 151.9482 111.4295 111.4227 106.5029 110.3123 108.5065 108.5094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 5 20 1 1 11 1 5 20 2 3 4 8 18 25 2 3 4 8 18 25 11 16 13 7 16 22 11 16 13 7 16 22 17 12 5 4 7 1 17 12 5 4 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3168 171.5125 174.074 173.5016 178.1445 185.2338 174.7865 178.6476 188.431 174.2967 179.9687 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 21 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 20 20 20 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 20 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 7 23 24 125.2678 -55.043 -124.761 54.9282 -120.6324 -9.575 -10.6408 100.4166 9.5705 120.6296 -100.4058 10.6533 -32.2105 77.744 105.2951 -144.7504 -105.1648 32.2202 144.8793 -77.7357 118.238 -118.0795 0.0791 -62.0375 61.645 179.8036 179.8808 0.041 -119.7303 119.7895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00083 0.00115 0.00151 0.00306 0.00308 0.00426 0.00528 0.00695 0.00835 0.00878 0.01132 0.01398 0.01566 0.01589 0.01668 0.02073 0.02230 0.02246 0.02304 0.02536 0.02776 0.02819 0.02857 0.03409 0.03518 0.04058 0.04380 0.04916 0.05070 0.05828 0.05949 0.06277 0.07065 0.08028 0.08572 0.09141 0.09910 0.10519 0.11235 0.12497 0.13754 0.14094 0.14998 0.17730 0.19462 0.23464 0.27446 0.29297 0.31857 0.33350 0.36124 0.39115 0.41060 0.46129 0.46834 0.47614 0.48503 0.48832 0.48916 0.51147 0.54116 0.54379 0.54396 0.54632 0.63802 1.31207 2.36931 2.48939 Angle between quadratic step and forces= 79.93 degrees. 1 2 3 0.00121574 0.00000385 0.00000000 0.00000166 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.95984 1.96001 1.92581 2.84377 2.84318 1.85995 3.32378 1.83979 1.81627 3.32412 2.88725 1.81435 2.75458 1.83769 1.81628 1.83976 1.83773 1.85991 1.84047 1.81821 3.36065 2.66614 2.66646 2.69790 1.85659 1.84313 1.84356 1.85869 2.02517 2.19522 2.20503 2.09614 1.98200 1.90796 1.83552 1.83685 2.19451 2.02477 1.85841 1.83554 1.90786 1.83687 1.86799 2.65200 1.94481 1.94469 1.85883 1.92531 1.89380 1.89385 3.04242 3.04240 2.99346 3.03817 3.02817 3.10921 3.23294 3.05060 3.11799 3.28874 3.04205 3.14105 2.18634 -0.96068 -2.17749 0.95868 -2.10543 -0.16712 -0.18572 1.75260 0.16704 2.10538 -1.75241 0.18594 -0.56218 1.35689 1.83775 -2.52637 -1.83547 0.56235 2.52862 -1.35674 2.06364 -2.06088 0.00138 -1.08276 1.07591 3.13816 3.13951 0.00072 -2.08969 2.09072 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00005 -0.00049 0.00006 -0.00012 0.00095 -0.00004 -0.00002 0.00060 0.00016 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00044 0.00016 -0.00017 -0.00005 0.00021 0.00014 -0.00029 -0.00022 -0.00061 0.00182 -0.00001 0.00023 -0.00021 0.00027 -0.00045 0.00018 0.00250 -0.00021 0.00006 -0.00048 0.00036 0.00017 0.00005 -0.00044 -0.00008 0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00017 0.00020 -0.00062 0.00047 -0.00043 -0.00035 -0.00006 -0.00028 0.00057 0.00031 -0.00012 0.00060 -0.00443 0.00083 -0.00424 0.00102 -0.00075 -0.00062 -0.00091 -0.00078 0.00077 0.00087 0.00066 0.00076 -0.00117 -0.00162 0.00004 -0.00041 -0.00230 0.00095 -0.00183 0.00142 -0.00130 -0.00136 -0.00133 0.00336 0.00330 0.00333 0.00217 -0.00081 -0.00054 -0.00064 0.00009 -0.00006 -0.00005 -0.00049 0.00006 -0.00012 0.00095 -0.00004 -0.00002 0.00060 0.00016 0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00044 0.00016 -0.00017 -0.00005 0.00021 0.00014 -0.00029 -0.00022 -0.00061 0.00182 -0.00001 0.00023 -0.00021 0.00027 -0.00045 0.00018 0.00250 -0.00021 0.00005 -0.00048 0.00036 0.00017 0.00005 -0.00044 -0.00008 0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00017 0.00020 -0.00062 0.00047 -0.00043 -0.00035 -0.00006 -0.00028 0.00057 0.00031 -0.00012 0.00060 -0.00443 0.00083 -0.00424 0.00102 -0.00075 -0.00062 -0.00091 -0.00078 0.00077 0.00087 0.00066 0.00076 -0.00117 -0.00162 0.00004 -0.00041 -0.00230 0.00095 -0.00183 0.00142 -0.00130 -0.00136 -0.00133 0.00336 0.00330 0.00333 0.00217 -0.00081 -0.00054 -0.00064 1.95994 1.95995 1.92575 2.84328 2.84324 1.85982 3.32472 1.83975 1.81625 3.32471 2.88742 1.81436 2.75457 1.83772 1.81625 1.83975 1.83772 1.85982 1.84046 1.81821 3.36021 2.66630 2.66630 2.69785 1.85679 1.84327 1.84328 1.85847 2.02457 2.19704 2.20502 2.09637 1.98180 1.90822 1.83507 1.83703 2.19701 2.02456 1.85846 1.83506 1.90822 1.83704 1.86803 2.65155 1.94473 1.94473 1.85889 1.92530 1.89382 1.89383 3.04259 3.04261 2.99284 3.03863 3.02774 3.10886 3.23288 3.05032 3.11856 3.28905 3.04194 3.14165 2.18191 -0.95985 -2.18173 0.95970 -2.10618 -0.16774 -0.18662 1.75182 0.16781 2.10626 -1.75175 0.18670 -0.56335 1.35527 1.83778 -2.52679 -1.83777 0.56330 2.52679 -1.35532 2.06234 -2.06224 0.00005 -1.07940 1.07921 3.14150 -3.14150 -0.00009 -2.09023 2.09008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000020 0.003868 0.001216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799945e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.9428200075 25 25 25 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) -0.0269449452 0.000000 1.037105 0.000000 1.037194 1.660680 0.000000 2.996379 2.052629 3.518808 0.000000 4.181502 4.740379 3.467629 5.833993 0.000000 4.146817 4.645879 3.632489 5.512869 0.973575 0.000000 2.537367 2.936171 2.937016 3.653260 3.705247 3.107106 0.000000 1.019093 1.637898 1.638237 3.090515 3.854612 3.610840 1.527869 0.000000 4.861176 5.527557 4.159866 6.725858 0.961130 1.550156 4.282466 4.507272 0.000000 3.243125 3.718650 3.718018 4.400637 4.247674 3.593369 0.960114 2.234878 4.665298 0.000000 2.536497 1.504859 2.954324 0.984241 5.653967 5.494328 3.877942 2.945903 6.537886 4.685874 0.000000 2.909931 1.994011 2.996252 1.554907 5.339274 5.255085 4.208873 3.339776 6.261969 5.103209 0.972463 0.000000 4.182091 3.468234 4.740912 1.758866 6.290901 5.720931 3.703377 3.854786 7.149590 4.250489 2.736018 3.092404 0.000000 4.860670 4.159528 5.527206 2.447872 7.149004 6.534743 4.279176 4.506205 7.977978 4.667157 3.419237 3.896652 0.961135 0.000000 4.147245 3.632872 4.646220 2.354421 5.720777 5.051794 3.105335 3.610969 6.535196 3.596125 3.244521 3.521488 0.973560 1.549988 0.000000 2.536291 2.954068 1.504545 4.484701 2.736165 3.244891 3.879521 2.946223 3.419806 4.684761 3.891867 3.559022 5.654356 6.537641 5.494580 0.000000 2.909768 2.996031 1.993764 4.151114 3.092801 3.522152 4.210146 3.340055 3.897105 5.102566 3.558953 3.011585 5.339635 6.261931 5.255314 0.972485 0.000000 2.996178 3.518542 2.052264 4.918792 1.759047 2.354865 3.655372 3.090918 2.448436 4.399167 4.484578 4.150960 5.834351 6.725606 5.513112 0.984220 1.554916 0.000000 3.651528 3.176514 3.176414 3.213341 4.215705 4.289196 4.544469 3.938655 5.152556 5.502854 2.858235 1.975149 4.215872 5.152869 4.289071 2.858166 1.975102 3.213023 0.000000 3.521137 3.133524 3.133261 3.054094 3.717001 3.603603 3.859296 3.550438 4.676402 4.798865 2.952582 2.248289 3.717721 4.677225 3.603935 2.952222 2.248061 3.053407 0.973936 0.000000 4.613362 4.109843 4.109894 3.891442 4.733439 4.828274 5.382899 4.880511 5.647270 6.332407 3.611506 2.666523 4.732981 5.647204 4.827636 3.611885 2.666953 3.891631 0.962157 1.556636 0.000000 3.436618 3.570825 3.571102 3.721212 3.404045 2.606670 1.457663 2.587088 4.088498 2.040938 4.104901 4.176136 3.403291 4.086980 2.605807 4.105725 4.176968 3.722268 4.085623 3.205630 4.753647 0.000000 4.391312 4.292058 4.718911 3.788527 4.740152 3.886893 2.370247 3.552321 5.404491 2.640159 4.459583 4.622330 2.810736 3.275307 1.846190 5.376328 5.324060 5.074289 4.800014 3.900872 5.356497 1.410862 0.000000 4.390066 4.717808 4.290913 5.073327 2.810205 1.845707 2.370291 3.551177 3.275341 2.637505 5.375285 5.323046 4.739983 5.403736 3.886727 4.459134 4.622235 3.788224 4.799680 3.900429 5.356549 1.411032 2.315963 0.000000 3.113344 3.008382 3.008684 3.061964 3.172166 2.648005 2.311994 2.629878 4.061631 3.179091 3.286667 3.077346 3.171221 4.060350 2.646895 3.287615 3.078332 3.063077 2.677368 1.778380 3.326567 1.427666 2.303790 2.303969 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0018,-1.3036,1.849;-.8282,-1.6239,1.3161;.8324,-1.6222,1.3158;-2.458,-1.2044,.1408;3.1451,.3397,-.3655;2.5249,1.0888,-.4108;-.0023,1.1926,1.3938;.0005,-.2873,1.7736;3.9886,.7008,-.0793;0,1.9359,2.0015;-1.9437,-2.0082,.3819;-1.5033,-2.286,-.4395;-3.1458,.3332,-.3654;-3.9893,.6927,-.0775;-2.5269,1.0834,-.411;1.9482,-2.0046,.3817;1.5082,-2.2834,-.4396;2.4608,-1.1998,.1403;.0023,-2.1285,-1.7081;.0016,-1.1554,-1.669;.0021,-2.3731,-2.6387;-.002,1.5872,-.0094;-1.1603,2.3225,-.3383;1.1557,2.3243,-.3373;-.0008,.3792,-.7704; 0.7215143 0.6926206 0.4705021 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= 326 RedAO= T EigKep= 1.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033003112711 -860.033003113 1 8.574112125971e+02 -3.698437201904e+03 1.152077111132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 1.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D+00 2.23D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.26D-02 1.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.50D-05 1.12D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-07 4.06D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-10 1.55D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-13 5.31D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.974 0.001 75.768 -0.000 2.274 68.678 90.479 0.000 89.843 0.001 3.242 84.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4260.100S Mon Apr 24 21:25:15 2023 -24.65096 -24.64331 -24.64328 -19.18126 -19.16342 -19.14282 -19.14280 -19.13896 -19.13888 -19.13518 -6.86074 -1.20252 -1.16017 -1.15671 -1.08942 -1.05296 -1.03712 -1.03471 -1.02468 -1.02285 -1.01814 -0.59931 -0.58760 -0.58012 -0.57150 -0.55973 -0.55673 -0.55047 -0.54946 -0.52959 -0.50420 -0.50067 -0.45810 -0.44614 -0.43919 -0.42885 -0.42258 -0.41578 -0.41109 -0.40290 -0.39561 -0.38806 -0.38685 -0.37293 -0.36773 -0.35713 -0.34080 -0.34048 -0.33511 -0.33452 -0.33025 -0.01777 0.00366 0.00747 0.03220 0.04232 0.07084 0.07767 0.07913 0.09428 0.10273 0.10591 0.11501 0.13191 0.13755 0.14312 0.15124 0.15407 0.15541 0.16053 0.16172 0.17790 0.17869 0.18470 0.19535 0.21133 0.21143 0.21900 0.22084 0.22725 0.22795 0.23211 0.24138 0.24220 0.25786 0.26197 0.26261 0.26965 0.27507 0.28562 0.29155 0.29496 0.30241 0.30615 0.31394 0.32005 0.32257 0.33711 0.35074 0.35099 0.36972 0.36996 0.37454 0.39339 0.41025 0.43761 0.44106 0.45258 0.46321 0.47711 0.49244 0.49747 0.50271 0.50999 0.52753 0.52922 0.52961 0.55476 0.55965 0.56819 0.57325 0.59209 0.60404 0.61310 0.62407 0.63277 0.63699 0.66249 0.67353 0.69983 0.77466 0.90466 0.91592 0.93125 0.95773 0.96273 0.96717 0.98086 1.00016 1.00119 1.01449 1.02078 1.02562 1.03016 1.03766 1.04047 1.04250 1.06931 1.08379 1.09747 1.10551 1.11191 1.11758 1.17205 1.24129 1.24277 1.24966 1.28594 1.28807 1.30113 1.30369 1.31600 1.32328 1.32960 1.35907 1.36339 1.36584 1.37945 1.38127 1.38314 1.39597 1.41798 1.41882 1.42603 1.44302 1.44919 1.46289 1.47485 1.48242 1.50338 1.51204 1.52506 1.54520 1.55311 1.57413 1.59439 1.61244 1.63832 1.63925 1.66428 1.68880 1.69067 1.70799 1.73813 1.74603 1.76901 1.77850 1.80365 1.83033 1.89005 1.89246 1.99736 2.00925 2.03107 2.03744 2.09372 2.11326 2.14419 2.16753 2.19654 2.19900 2.27535 2.27836 2.28790 2.33583 2.34182 2.35608 2.37332 2.41476 2.42796 2.46118 2.46695 2.48603 2.50527 2.60957 2.62277 2.66292 2.67145 2.70863 2.73056 2.74756 2.76970 2.79574 2.84568 2.93731 3.02776 3.05528 3.10023 3.11154 3.11313 3.12178 3.12281 3.13681 3.14416 3.14644 3.16923 3.18196 3.22639 3.27491 3.29647 3.29793 3.30918 3.31722 3.31908 3.33684 3.50240 3.54286 3.66233 3.67662 3.70872 3.71722 3.73316 3.77540 3.80198 3.81306 3.81315 3.84288 3.85823 3.86457 3.86671 3.88407 3.89550 3.89566 3.90791 3.91648 3.92621 3.93568 3.96161 3.96316 4.09195 4.22063 4.25246 4.37732 4.65364 4.73198 4.94959 4.96609 4.96982 4.99483 5.00057 5.05379 5.16650 5.29761 5.34927 5.37613 5.39222 5.39457 5.44924 5.55839 5.63031 5.64581 5.64802 5.65002 5.68752 5.73559 5.75455 6.32131 6.35392 6.40570 6.43587 6.46071 6.49398 6.52093 6.65250 6.73071 14.56561 49.86620 49.87259 49.88163 49.88871 49.91696 49.93846 49.96632 66.82541 66.85497 66.87136 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658259 0.455966 0.456448 0.406862 -0.640424 0.313820 -0.868996 0.515113 0.285941 0.293854 -0.666390 0.325463 -0.640133 0.285804 0.313778 -0.666568 0.325433 0.407075 -0.640963 0.299677 0.308130 1.013778 -0.365540 -0.365591 -0.494280 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.769269 -0.040663 -0.575142 0.065935 -0.040550 0.065940 -0.033156 1.013778 -0.365540 -0.365591 -0.494280 0.00000 2.91200132e-03 -9.87114110e-02 -8.35621729e-02 7.99739946e+01 1.11152829e-03 7.57678900e+01 -2.93209340e-04 2.27449370e+00 6.86776669e+01 -5.4107 -5.2092 -0.0009 0.0002 0.0008 6.0541 42.5328 46.4934 53.0063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5317 46.4870 53.0031 73.9599 82.3498 87.3607 88.7922 125.8523 142.4423 156.3553 159.0593 170.7361 171.7254 191.6893 202.6391 206.1962 233.8017 241.8418 273.9598 321.1439 344.3149 346.5174 358.5392 371.6538 388.0578 390.3931 403.1465 494.5966 501.5747 514.1775 534.4191 594.0981 599.9738 620.2861 647.8358 732.8443 751.7305 776.6297 804.2444 830.5614 926.8411 957.0319 989.7015 1038.6554 1051.0982 1056.7089 1170.9868 1445.8451 1616.4292 1646.2880 1650.7828 1697.1494 1713.3858 1795.3256 1846.3353 2432.7976 2586.2925 2902.5149 3454.5188 3462.1301 3645.4252 3655.3227 3667.4294 3678.0374 3709.4194 3884.4612 3894.1762 3894.3118 3896.1736 5.6341 8.8239 5.5934 12.2765 9.2961 6.7382 6.8665 6.6740 6.2034 1.4282 4.0268 3.7464 1.9040 1.9817 1.1080 4.2619 5.2240 5.2751 7.2846 1.5043 2.9676 1.0714 2.5035 5.3363 3.5212 1.3391 1.3952 6.1257 8.3622 5.3053 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0.000017565 -0.000000793 0.000003434 0.000004580 -0.000007830 0.000012563 0.000009563 -0.000011868 -0.000013178 -0.000023093 0.000004145 -0.000004492 -0.000011125 -0.000001117 -0.000027751 -0.000004578 0.000027087 -0.000002997 0.000011273 -0.000010541 -0.000006245 -0.000012573 0.000031587 -0.000007333 -0.000005880 -0.000012483 0.000007226 0.000002906 0.000004959 -0.000018144 -0.000000700 -0.000017850 -0.000004743 0.000004734 0.000013220 0.000013778 -0.000000922 0.000009800 -0.000006509 -0.000003781 -0.000009508 0.000007331 -0.000008364 0.000008437 -0.000001784 0.000005092 -0.000000852 0.000008624 0.000033645 -0.000024507 -0.000008011 -0.000014942 -0.000000194 0.000003237 -0.000013619 0.000022592 -0.000014454 -0.000002441 -0.000002848 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9108,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7619;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9109,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7618;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.9428200075 25 25 25 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) -0.0269449452 0.000000 1.037105 0.000000 1.037194 1.660680 0.000000 2.996379 2.052629 3.518808 0.000000 4.181502 4.740379 3.467629 5.833993 0.000000 4.146817 4.645879 3.632489 5.512869 0.973575 0.000000 2.537367 2.936171 2.937016 3.653260 3.705247 3.107106 0.000000 1.019093 1.637898 1.638237 3.090515 3.854612 3.610840 1.527869 0.000000 4.861176 5.527557 4.159866 6.725858 0.961130 1.550156 4.282466 4.507272 0.000000 3.243125 3.718650 3.718018 4.400637 4.247674 3.593369 0.960114 2.234878 4.665298 0.000000 2.536497 1.504859 2.954324 0.984241 5.653967 5.494328 3.877942 2.945903 6.537886 4.685874 0.000000 2.909931 1.994011 2.996252 1.554907 5.339274 5.255085 4.208873 3.339776 6.261969 5.103209 0.972463 0.000000 4.182091 3.468234 4.740912 1.758866 6.290901 5.720931 3.703377 3.854786 7.149590 4.250489 2.736018 3.092404 0.000000 4.860670 4.159528 5.527206 2.447872 7.149004 6.534743 4.279176 4.506205 7.977978 4.667157 3.419237 3.896652 0.961135 0.000000 4.147245 3.632872 4.646220 2.354421 5.720777 5.051794 3.105335 3.610969 6.535196 3.596125 3.244521 3.521488 0.973560 1.549988 0.000000 2.536291 2.954068 1.504545 4.484701 2.736165 3.244891 3.879521 2.946223 3.419806 4.684761 3.891867 3.559022 5.654356 6.537641 5.494580 0.000000 2.909768 2.996031 1.993764 4.151114 3.092801 3.522152 4.210146 3.340055 3.897105 5.102566 3.558953 3.011585 5.339635 6.261931 5.255314 0.972485 0.000000 2.996178 3.518542 2.052264 4.918792 1.759047 2.354865 3.655372 3.090918 2.448436 4.399167 4.484578 4.150960 5.834351 6.725606 5.513112 0.984220 1.554916 0.000000 3.651528 3.176514 3.176414 3.213341 4.215705 4.289196 4.544469 3.938655 5.152556 5.502854 2.858235 1.975149 4.215872 5.152869 4.289071 2.858166 1.975102 3.213023 0.000000 3.521137 3.133524 3.133261 3.054094 3.717001 3.603603 3.859296 3.550438 4.676402 4.798865 2.952582 2.248289 3.717721 4.677225 3.603935 2.952222 2.248061 3.053407 0.973936 0.000000 4.613362 4.109843 4.109894 3.891442 4.733439 4.828274 5.382899 4.880511 5.647270 6.332407 3.611506 2.666523 4.732981 5.647204 4.827636 3.611885 2.666953 3.891631 0.962157 1.556636 0.000000 3.436618 3.570825 3.571102 3.721212 3.404045 2.606670 1.457663 2.587088 4.088498 2.040938 4.104901 4.176136 3.403291 4.086980 2.605807 4.105725 4.176968 3.722268 4.085623 3.205630 4.753647 0.000000 4.391312 4.292058 4.718911 3.788527 4.740152 3.886893 2.370247 3.552321 5.404491 2.640159 4.459583 4.622330 2.810736 3.275307 1.846190 5.376328 5.324060 5.074289 4.800014 3.900872 5.356497 1.410862 0.000000 4.390066 4.717808 4.290913 5.073327 2.810205 1.845707 2.370291 3.551177 3.275341 2.637505 5.375285 5.323046 4.739983 5.403736 3.886727 4.459134 4.622235 3.788224 4.799680 3.900429 5.356549 1.411032 2.315963 0.000000 3.113344 3.008382 3.008684 3.061964 3.172166 2.648005 2.311994 2.629878 4.061631 3.179091 3.286667 3.077346 3.171221 4.060350 2.646895 3.287615 3.078332 3.063077 2.677368 1.778380 3.326567 1.427666 2.303790 2.303969 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0018,-1.3036,1.849;-.8282,-1.6239,1.3161;.8324,-1.6222,1.3158;-2.458,-1.2044,.1408;3.1451,.3397,-.3655;2.5249,1.0888,-.4108;-.0023,1.1926,1.3938;.0005,-.2873,1.7736;3.9886,.7008,-.0793;0,1.9359,2.0015;-1.9437,-2.0082,.3819;-1.5033,-2.286,-.4395;-3.1458,.3332,-.3654;-3.9893,.6927,-.0775;-2.5269,1.0834,-.411;1.9482,-2.0046,.3817;1.5082,-2.2834,-.4396;2.4608,-1.1998,.1403;.0023,-2.1285,-1.7081;.0016,-1.1554,-1.669;.0021,-2.3731,-2.6387;-.002,1.5872,-.0094;-1.1603,2.3225,-.3383;1.1557,2.3243,-.3373;-.0008,.3792,-.7704; 0.7215143 0.6926206 0.4705021 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= 326 RedAO= T EigKep= 1.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033003112734 -860.033003113 1 8.574112134684e+02 -3.698437201929e+03 1.152077110285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT47.900S Mon Apr 24 21:25:21 2023 -24.65096 -24.64331 -24.64328 -19.18126 -19.16342 -19.14282 -19.14280 -19.13896 -19.13888 -19.13518 -6.86074 -1.20252 -1.16017 -1.15671 -1.08942 -1.05296 -1.03712 -1.03471 -1.02468 -1.02285 -1.01814 -0.59931 -0.58760 -0.58013 -0.57150 -0.55973 -0.55673 -0.55047 -0.54946 -0.52959 -0.50420 -0.50067 -0.45810 -0.44614 -0.43919 -0.42885 -0.42258 -0.41578 -0.41109 -0.40290 -0.39561 -0.38806 -0.38685 -0.37293 -0.36773 -0.35713 -0.34080 -0.34048 -0.33511 -0.33452 -0.33025 -0.01777 0.00366 0.00747 0.03220 0.04232 0.07084 0.07767 0.07913 0.09428 0.10273 0.10591 0.11501 0.13191 0.13755 0.14312 0.15124 0.15407 0.15541 0.16053 0.16172 0.17790 0.17869 0.18470 0.19535 0.21133 0.21143 0.21900 0.22084 0.22725 0.22795 0.23211 0.24138 0.24220 0.25786 0.26197 0.26261 0.26965 0.27507 0.28562 0.29155 0.29496 0.30241 0.30615 0.31394 0.32005 0.32257 0.33711 0.35074 0.35099 0.36972 0.36996 0.37454 0.39339 0.41025 0.43761 0.44106 0.45258 0.46321 0.47711 0.49244 0.49747 0.50271 0.50999 0.52753 0.52922 0.52961 0.55476 0.55965 0.56819 0.57325 0.59209 0.60404 0.61310 0.62407 0.63277 0.63699 0.66249 0.67353 0.69983 0.77466 0.90466 0.91592 0.93125 0.95773 0.96273 0.96717 0.98086 1.00016 1.00119 1.01449 1.02078 1.02562 1.03016 1.03766 1.04047 1.04250 1.06931 1.08379 1.09747 1.10551 1.11191 1.11758 1.17205 1.24129 1.24277 1.24966 1.28594 1.28807 1.30113 1.30369 1.31600 1.32328 1.32960 1.35907 1.36339 1.36584 1.37945 1.38127 1.38314 1.39597 1.41798 1.41882 1.42603 1.44302 1.44919 1.46289 1.47485 1.48242 1.50338 1.51204 1.52506 1.54520 1.55311 1.57413 1.59439 1.61244 1.63832 1.63925 1.66428 1.68880 1.69067 1.70799 1.73813 1.74603 1.76901 1.77850 1.80365 1.83033 1.89005 1.89246 1.99736 2.00925 2.03107 2.03744 2.09372 2.11326 2.14419 2.16753 2.19654 2.19900 2.27535 2.27836 2.28790 2.33583 2.34182 2.35608 2.37332 2.41476 2.42796 2.46118 2.46695 2.48603 2.50527 2.60957 2.62277 2.66292 2.67145 2.70863 2.73056 2.74756 2.76970 2.79574 2.84568 2.93731 3.02776 3.05528 3.10023 3.11154 3.11313 3.12178 3.12281 3.13681 3.14416 3.14644 3.16923 3.18196 3.22639 3.27491 3.29647 3.29793 3.30918 3.31722 3.31908 3.33684 3.50240 3.54286 3.66233 3.67662 3.70872 3.71722 3.73316 3.77540 3.80198 3.81306 3.81315 3.84288 3.85823 3.86457 3.86670 3.88407 3.89550 3.89566 3.90791 3.91648 3.92621 3.93568 3.96161 3.96316 4.09195 4.22063 4.25246 4.37732 4.65364 4.73198 4.94959 4.96609 4.96982 4.99483 5.00057 5.05379 5.16650 5.29761 5.34927 5.37613 5.39222 5.39457 5.44924 5.55839 5.63031 5.64581 5.64802 5.65002 5.68752 5.73559 5.75455 6.32131 6.35392 6.40570 6.43587 6.46071 6.49398 6.52093 6.65250 6.73071 14.56561 49.86620 49.87259 49.88163 49.88871 49.91696 49.93846 49.96632 66.82541 66.85497 66.87137 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658259 0.455966 0.456448 0.406862 -0.640424 0.313820 -0.868996 0.515114 0.285941 0.293854 -0.666390 0.325463 -0.640133 0.285804 0.313778 -0.666568 0.325433 0.407075 -0.640963 0.299677 0.308130 1.013778 -0.365540 -0.365591 -0.494280 -0.00000 0.0074 -0.2509 -0.2124 0.3288 -56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832 7.4641 -10.3679 2.9037 0.0282 -0.0166 13.8832 -0.0550 -0.9858 -24.2771 0.1094 42.1085 8.8242 0.0235 -2.7556 -8.8164 0.0228 -851.5554 -1195.6532 -374.5086 0.5655 -0.3067 0.0231 85.2976 -0.0271 91.0672 -432.2219 -315.3700 -210.3779 17.0010 -0.0182 -0.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330031 RMSD=1.757e-09 Dipole=0.1165057,-0.0314532,-0.0466069 Quadrupole=-1.4529755,-1.7686903,3.2216658,-9.4283301,-6.2696554,-4.23857 PG=C01 [X(B1F3H14O7)] 0 0.8398174756 1.7295289649 1.2258534808 0 1.3913374109 0.9207261826 1.5682717681 0 1.1866932279 1.9365620169 0.2705599096 0 1.5078831629 -1.0632518629 2.0816266853 0 -0.5149584414 1.5501815804 -2.7260287506 0 -1.1421365382 0.9220826446 -2.3260450907 0 -1.4203133338 0.6751006374 0.7587122293 0 -0.1101515891 1.3814611001 1.1035534727 0 -1.0403275494 2.1736809308 -3.234955844 0 -2.2947623775 0.9108497308 1.077428292 0 2.147377023 -0.3400659461 1.8898440682 0 2.5808559106 -0.5960357414 1.057823047 0 0.2605441862 -2.2986288731 2.1893242297 0 -0.0575099401 -2.7060774574 2.9996380754 0 -0.5191846228 -2.1687531394 1.621015457 0 1.6679908561 2.0410074012 -1.1510942495 0 2.2101211867 1.2466206672 -1.2952207729 0 0.9020754876 1.945933483 -1.7618503147 0 2.5895049619 -0.6543336712 -0.9164463338 0 1.6497140898 -0.9052917785 -0.9650800551 0 3.0747507491 -1.2699125412 -1.4744300044 0 -1.4176584095 -0.4719521372 -0.1407574463 0 -1.8892706502 -1.6343847235 0.5048915419 0 -2.1744278513 -0.2164972801 -1.3039661667 0 -0.0584770808 -0.6851697616 -0.5220622324 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9109,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7618;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 7H2O-BF3/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.9428200075 25 25 25 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) -0.0269449452 0.000000 1.037105 0.000000 1.037194 1.660680 0.000000 2.996379 2.052629 3.518808 0.000000 4.181502 4.740379 3.467629 5.833993 0.000000 4.146817 4.645879 3.632489 5.512869 0.973575 0.000000 2.537367 2.936171 2.937016 3.653260 3.705247 3.107106 0.000000 1.019093 1.637898 1.638237 3.090515 3.854612 3.610840 1.527869 0.000000 4.861176 5.527557 4.159866 6.725858 0.961130 1.550156 4.282466 4.507272 0.000000 3.243125 3.718650 3.718018 4.400637 4.247674 3.593369 0.960114 2.234878 4.665298 0.000000 2.536497 1.504859 2.954324 0.984241 5.653967 5.494328 3.877942 2.945903 6.537886 4.685874 0.000000 2.909931 1.994011 2.996252 1.554907 5.339274 5.255085 4.208873 3.339776 6.261969 5.103209 0.972463 0.000000 4.182091 3.468234 4.740912 1.758866 6.290901 5.720931 3.703377 3.854786 7.149590 4.250489 2.736018 3.092404 0.000000 4.860670 4.159528 5.527206 2.447872 7.149004 6.534743 4.279176 4.506205 7.977978 4.667157 3.419237 3.896652 0.961135 0.000000 4.147245 3.632872 4.646220 2.354421 5.720777 5.051794 3.105335 3.610969 6.535196 3.596125 3.244521 3.521488 0.973560 1.549988 0.000000 2.536291 2.954068 1.504545 4.484701 2.736165 3.244891 3.879521 2.946223 3.419806 4.684761 3.891867 3.559022 5.654356 6.537641 5.494580 0.000000 2.909768 2.996031 1.993764 4.151114 3.092801 3.522152 4.210146 3.340055 3.897105 5.102566 3.558953 3.011585 5.339635 6.261931 5.255314 0.972485 0.000000 2.996178 3.518542 2.052264 4.918792 1.759047 2.354865 3.655372 3.090918 2.448436 4.399167 4.484578 4.150960 5.834351 6.725606 5.513112 0.984220 1.554916 0.000000 3.651528 3.176514 3.176414 3.213341 4.215705 4.289196 4.544469 3.938655 5.152556 5.502854 2.858235 1.975149 4.215872 5.152869 4.289071 2.858166 1.975102 3.213023 0.000000 3.521137 3.133524 3.133261 3.054094 3.717001 3.603603 3.859296 3.550438 4.676402 4.798865 2.952582 2.248289 3.717721 4.677225 3.603935 2.952222 2.248061 3.053407 0.973936 0.000000 4.613362 4.109843 4.109894 3.891442 4.733439 4.828274 5.382899 4.880511 5.647270 6.332407 3.611506 2.666523 4.732981 5.647204 4.827636 3.611885 2.666953 3.891631 0.962157 1.556636 0.000000 3.436618 3.570825 3.571102 3.721212 3.404045 2.606670 1.457663 2.587088 4.088498 2.040938 4.104901 4.176136 3.403291 4.086980 2.605807 4.105725 4.176968 3.722268 4.085623 3.205630 4.753647 0.000000 4.391312 4.292058 4.718911 3.788527 4.740152 3.886893 2.370247 3.552321 5.404491 2.640159 4.459583 4.622330 2.810736 3.275307 1.846190 5.376328 5.324060 5.074289 4.800014 3.900872 5.356497 1.410862 0.000000 4.390066 4.717808 4.290913 5.073327 2.810205 1.845707 2.370291 3.551177 3.275341 2.637505 5.375285 5.323046 4.739983 5.403736 3.886727 4.459134 4.622235 3.788224 4.799680 3.900429 5.356549 1.411032 2.315963 0.000000 3.113344 3.008382 3.008684 3.061964 3.172166 2.648005 2.311994 2.629878 4.061631 3.179091 3.286667 3.077346 3.171221 4.060350 2.646895 3.287615 3.078332 3.063077 2.677368 1.778380 3.326567 1.427666 2.303790 2.303969 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0018,-1.3036,1.849;-.8282,-1.6239,1.3161;.8324,-1.6222,1.3158;-2.458,-1.2044,.1408;3.1451,.3397,-.3655;2.5249,1.0888,-.4108;-.0023,1.1926,1.3938;.0005,-.2873,1.7736;3.9886,.7008,-.0793;0,1.9359,2.0015;-1.9437,-2.0082,.3819;-1.5033,-2.286,-.4395;-3.1458,.3332,-.3654;-3.9893,.6927,-.0775;-2.5269,1.0834,-.411;1.9482,-2.0046,.3817;1.5082,-2.2834,-.4396;2.4608,-1.1998,.1403;.0023,-2.1285,-1.7081;.0016,-1.1554,-1.669;.0021,-2.3731,-2.6387;-.002,1.5872,-.0094;-1.1603,2.3225,-.3383;1.1557,2.3243,-.3373;-.0008,.3792,-.7704; 0.7215143 0.6926206 0.4705021 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= 326 RedAO= T EigKep= 1.21D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033003112735 -860.033003113 1 8.574112134684e+02 -3.698437201929e+03 1.152077110285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.5757 163.66 0.0176 0.000 49 52 0.10673 51 52 0.65116 51 53 -0.21289 -859.754601859 2 Singlet-A 7.7929 159.10 0.0438 0.000 47 52 0.15948 48 54 -0.14530 49 54 0.19466 50 52 0.62200 51 54 -0.10245 3 Singlet-A 7.8027 158.90 0.0025 0.000 47 54 0.13070 48 52 -0.18482 49 52 0.60384 50 54 0.22266 4 Singlet-A 7.9608 155.74 0.0762 0.000 47 54 -0.16993 48 52 0.60758 49 52 0.24057 49 53 0.10630 5 Singlet-A 7.9810 155.35 0.0313 0.000 47 52 0.62400 48 54 -0.17121 50 52 -0.22980 6 Singlet-A 8.2156 150.91 0.0192 0.000 46 52 0.57765 46 53 0.31631 49 53 0.12187 51 53 0.13002 7 Singlet-A 8.3065 149.26 0.0075 0.000 46 52 -0.13476 49 52 0.11152 51 52 0.21650 51 53 0.61670 51 55 0.11928 8 Singlet-A 8.4499 146.73 0.0153 0.000 47 52 0.21397 48 54 0.17751 49 54 -0.24164 50 52 0.17446 50 53 0.22663 50 55 -0.13929 51 54 0.48321 9 Singlet-A 8.4771 146.26 0.0000 0.000 47 54 0.21256 48 52 0.26015 48 53 0.10184 48 55 -0.11045 49 52 -0.17426 49 53 -0.28373 49 55 0.13229 50 54 0.45655 51 55 -0.10067 10 Singlet-A 8.5284 145.38 0.0019 0.000 47 52 -0.11059 48 54 -0.10591 49 54 0.29435 50 53 -0.41351 51 54 0.45108 11 Singlet-A 8.5683 144.70 0.0005 0.000 46 52 -0.11241 47 54 0.12488 48 53 0.17384 49 52 -0.13023 49 53 0.57503 50 53 -0.11530 50 54 0.18699 51 53 -0.13179 12 Singlet-A 8.5722 144.63 0.0131 0.000 47 53 -0.19587 48 54 -0.19346 49 53 0.13116 49 54 0.31670 50 52 -0.15062 50 53 0.47629 51 54 0.16105 13 Singlet-A 8.6663 143.07 0.0163 0.000 45 52 0.61616 45 53 -0.15660 47 53 -0.27411 14 Singlet-A 8.7160 142.25 0.0000 0.000 47 54 0.15320 48 53 0.60778 49 53 -0.13460 50 54 -0.25518 15 Singlet-A 8.7279 142.05 0.0039 0.000 45 52 0.24565 47 53 0.54021 48 54 0.17178 49 54 0.28458 50 53 0.14221 16 Singlet-A 8.7897 141.06 0.0013 0.000 47 52 0.13507 47 53 -0.27768 47 55 -0.11079 48 54 0.52006 49 54 0.29229 17 Singlet-A 8.7946 140.98 0.0008 0.000 44 52 -0.14832 47 54 0.53248 48 52 0.13406 48 53 -0.25506 48 55 -0.11223 50 54 -0.26924 18 Singlet-A 8.8397 140.26 0.0007 0.000 44 52 0.62695 46 52 0.15038 46 53 -0.19510 47 54 0.13879 19 Singlet-A 9.0251 137.38 0.0079 0.000 44 52 0.24480 46 52 -0.30853 46 53 0.53924 51 55 -0.11732 20 Singlet-A 9.0837 136.49 0.0000 0.000 42 52 -0.12880 49 55 0.12720 51 53 -0.14207 51 55 0.63618 PT3432.900S Mon Apr 24 21:32:33 2023 -24.65096 -24.64331 -24.64328 -19.18126 -19.16342 -19.14282 -19.14280 -19.13896 -19.13888 -19.13518 -6.86074 -1.20252 -1.16017 -1.15671 -1.08942 -1.05296 -1.03712 -1.03471 -1.02468 -1.02285 -1.01814 -0.59931 -0.58760 -0.58013 -0.57150 -0.55973 -0.55673 -0.55047 -0.54946 -0.52959 -0.50420 -0.50067 -0.45810 -0.44614 -0.43919 -0.42885 -0.42258 -0.41578 -0.41109 -0.40290 -0.39561 -0.38806 -0.38685 -0.37293 -0.36773 -0.35713 -0.34080 -0.34048 -0.33511 -0.33452 -0.33025 -0.01777 0.00366 0.00747 0.03220 0.04232 0.07084 0.07767 0.07913 0.09428 0.10273 0.10591 0.11501 0.13191 0.13755 0.14312 0.15124 0.15407 0.15541 0.16053 0.16172 0.17790 0.17869 0.18470 0.19535 0.21133 0.21143 0.21900 0.22084 0.22725 0.22795 0.23211 0.24138 0.24220 0.25786 0.26197 0.26261 0.26965 0.27507 0.28562 0.29155 0.29496 0.30241 0.30615 0.31394 0.32005 0.32257 0.33711 0.35074 0.35099 0.36972 0.36996 0.37454 0.39339 0.41025 0.43761 0.44106 0.45258 0.46321 0.47711 0.49244 0.49747 0.50271 0.50999 0.52753 0.52922 0.52961 0.55476 0.55965 0.56819 0.57325 0.59209 0.60404 0.61310 0.62407 0.63277 0.63699 0.66249 0.67353 0.69983 0.77466 0.90466 0.91592 0.93125 0.95773 0.96273 0.96717 0.98086 1.00016 1.00119 1.01449 1.02078 1.02562 1.03016 1.03766 1.04047 1.04250 1.06931 1.08379 1.09747 1.10551 1.11191 1.11758 1.17205 1.24129 1.24277 1.24966 1.28594 1.28807 1.30113 1.30369 1.31600 1.32328 1.32960 1.35907 1.36339 1.36584 1.37945 1.38127 1.38314 1.39597 1.41798 1.41882 1.42603 1.44302 1.44919 1.46289 1.47485 1.48242 1.50338 1.51204 1.52506 1.54520 1.55311 1.57413 1.59439 1.61244 1.63832 1.63925 1.66428 1.68880 1.69067 1.70799 1.73813 1.74603 1.76901 1.77850 1.80365 1.83033 1.89005 1.89246 1.99736 2.00925 2.03107 2.03744 2.09372 2.11326 2.14419 2.16753 2.19654 2.19900 2.27535 2.27836 2.28790 2.33583 2.34182 2.35608 2.37332 2.41476 2.42796 2.46118 2.46695 2.48603 2.50527 2.60957 2.62277 2.66292 2.67145 2.70863 2.73056 2.74756 2.76970 2.79574 2.84568 2.93731 3.02776 3.05528 3.10023 3.11154 3.11313 3.12178 3.12281 3.13681 3.14416 3.14644 3.16923 3.18196 3.22639 3.27491 3.29647 3.29793 3.30918 3.31722 3.31908 3.33684 3.50240 3.54286 3.66233 3.67662 3.70872 3.71722 3.73316 3.77540 3.80198 3.81306 3.81315 3.84288 3.85823 3.86457 3.86670 3.88407 3.89550 3.89566 3.90791 3.91648 3.92621 3.93568 3.96161 3.96316 4.09195 4.22063 4.25246 4.37732 4.65364 4.73198 4.94959 4.96609 4.96982 4.99483 5.00057 5.05379 5.16650 5.29761 5.34927 5.37613 5.39222 5.39457 5.44924 5.55839 5.63031 5.64581 5.64802 5.65002 5.68752 5.73559 5.75455 6.32131 6.35392 6.40570 6.43587 6.46071 6.49398 6.52093 6.65250 6.73071 14.56561 49.86620 49.87259 49.88163 49.88871 49.91696 49.93846 49.96632 66.82541 66.85497 66.87137 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.658259 0.455966 0.456448 0.406862 -0.640424 0.313820 -0.868996 0.515114 0.285941 0.293854 -0.666390 0.325463 -0.640133 0.285804 0.313778 -0.666568 0.325433 0.407075 -0.640963 0.299677 0.308130 1.013778 -0.365540 -0.365591 -0.494280 -0.00000 0.0074 -0.2509 -0.2124 0.3288 -56.5816 -74.4136 -61.1420 0.0282 -0.0166 13.8832 7.4641 -10.3679 2.9037 0.0282 -0.0166 13.8832 -0.0550 -0.9858 -24.2771 0.1094 42.1085 8.8242 0.0235 -2.7556 -8.8164 0.0228 -851.5554 -1195.6532 -374.5086 0.5655 -0.3067 0.0231 85.2976 -0.0271 91.0672 -432.2219 -315.3700 -210.3779 17.0010 -0.0182 -0.0138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330031 RMSD=1.758e-09 PG=C01 [X(B1F3H14O7)] 0 0.8398174756 1.7295289649 1.2258534808 0 1.3913374109 0.9207261826 1.5682717681 0 1.1866932279 1.9365620169 0.2705599096 0 1.5078831629 -1.0632518629 2.0816266853 0 -0.5149584414 1.5501815804 -2.7260287506 0 -1.1421365382 0.9220826446 -2.3260450907 0 -1.4203133338 0.6751006374 0.7587122293 0 -0.1101515891 1.3814611001 1.1035534727 0 -1.0403275494 2.1736809308 -3.234955844 0 -2.2947623775 0.9108497308 1.077428292 0 2.147377023 -0.3400659461 1.8898440682 0 2.5808559106 -0.5960357414 1.057823047 0 0.2605441862 -2.2986288731 2.1893242297 0 -0.0575099401 -2.7060774574 2.9996380754 0 -0.5191846228 -2.1687531394 1.621015457 0 1.6679908561 2.0410074012 -1.1510942495 0 2.2101211867 1.2466206672 -1.2952207729 0 0.9020754876 1.945933483 -1.7618503147 0 2.5895049619 -0.6543336712 -0.9164463338 0 1.6497140898 -0.9052917785 -0.9650800551 0 3.0747507491 -1.2699125412 -1.4744300044 0 -1.4176584095 -0.4719521372 -0.1407574463 0 -1.8892706502 -1.6343847235 0.5048915419 0 -2.1744278513 -0.2164972801 -1.3039661667 0 -0.0584770808 -0.6851697616 -0.5220622324 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8398,1.7295,1.2259;1.3913,.9207,1.5683;1.1867,1.9366,.2706;1.5079,-1.0633,2.0816;-.515,1.5502,-2.726;-1.1421,.9221,-2.326;-1.4203,.6751,.7587;-.1102,1.3815,1.1036;-1.0403,2.1737,-3.235;-2.2948,.9109,1.0774;2.1474,-.3401,1.8898;2.5809,-.596,1.0578;.2605,-2.2986,2.1893;-.0575,-2.7061,2.9996;-.5192,-2.1688,1.621;1.668,2.041,-1.1511;2.2101,1.2466,-1.2952;.9021,1.9459,-1.7618;2.5895,-.6543,-.9164;1.6497,-.9053,-.9651;3.0748,-1.2699,-1.4744;-1.4177,-.472,-.1408;-1.8893,-1.6344,.5049;-2.1744,-.2165,-1.304;-.0585,-.6852,-.5221; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 828.9428200075 25 25 25 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) -0.0269449452 0.000000 1.037105 0.000000 1.037194 1.660680 0.000000 2.996379 2.052629 3.518808 0.000000 4.181502 4.740379 3.467629 5.833993 0.000000 4.146817 4.645879 3.632489 5.512869 0.973575 0.000000 2.537367 2.936171 2.937016 3.653260 3.705247 3.107106 0.000000 1.019093 1.637898 1.638237 3.090515 3.854612 3.610840 1.527869 0.000000 4.861176 5.527557 4.159866 6.725858 0.961130 1.550156 4.282466 4.507272 0.000000 3.243125 3.718650 3.718018 4.400637 4.247674 3.593369 0.960114 2.234878 4.665298 0.000000 2.536497 1.504859 2.954324 0.984241 5.653967 5.494328 3.877942 2.945903 6.537886 4.685874 0.000000 2.909931 1.994011 2.996252 1.554907 5.339274 5.255085 4.208873 3.339776 6.261969 5.103209 0.972463 0.000000 4.182091 3.468234 4.740912 1.758866 6.290901 5.720931 3.703377 3.854786 7.149590 4.250489 2.736018 3.092404 0.000000 4.860670 4.159528 5.527206 2.447872 7.149004 6.534743 4.279176 4.506205 7.977978 4.667157 3.419237 3.896652 0.961135 0.000000 4.147245 3.632872 4.646220 2.354421 5.720777 5.051794 3.105335 3.610969 6.535196 3.596125 3.244521 3.521488 0.973560 1.549988 0.000000 2.536291 2.954068 1.504545 4.484701 2.736165 3.244891 3.879521 2.946223 3.419806 4.684761 3.891867 3.559022 5.654356 6.537641 5.494580 0.000000 2.909768 2.996031 1.993764 4.151114 3.092801 3.522152 4.210146 3.340055 3.897105 5.102566 3.558953 3.011585 5.339635 6.261931 5.255314 0.972485 0.000000 2.996178 3.518542 2.052264 4.918792 1.759047 2.354865 3.655372 3.090918 2.448436 4.399167 4.484578 4.150960 5.834351 6.725606 5.513112 0.984220 1.554916 0.000000 3.651528 3.176514 3.176414 3.213341 4.215705 4.289196 4.544469 3.938655 5.152556 5.502854 2.858235 1.975149 4.215872 5.152869 4.289071 2.858166 1.975102 3.213023 0.000000 3.521137 3.133524 3.133261 3.054094 3.717001 3.603603 3.859296 3.550438 4.676402 4.798865 2.952582 2.248289 3.717721 4.677225 3.603935 2.952222 2.248061 3.053407 0.973936 0.000000 4.613362 4.109843 4.109894 3.891442 4.733439 4.828274 5.382899 4.880511 5.647270 6.332407 3.611506 2.666523 4.732981 5.647204 4.827636 3.611885 2.666953 3.891631 0.962157 1.556636 0.000000 3.436618 3.570825 3.571102 3.721212 3.404045 2.606670 1.457663 2.587088 4.088498 2.040938 4.104901 4.176136 3.403291 4.086980 2.605807 4.105725 4.176968 3.722268 4.085623 3.205630 4.753647 0.000000 4.391312 4.292058 4.718911 3.788527 4.740152 3.886893 2.370247 3.552321 5.404491 2.640159 4.459583 4.622330 2.810736 3.275307 1.846190 5.376328 5.324060 5.074289 4.800014 3.900872 5.356497 1.410862 0.000000 4.390066 4.717808 4.290913 5.073327 2.810205 1.845707 2.370291 3.551177 3.275341 2.637505 5.375285 5.323046 4.739983 5.403736 3.886727 4.459134 4.622235 3.788224 4.799680 3.900429 5.356549 1.411032 2.315963 0.000000 3.113344 3.008382 3.008684 3.061964 3.172166 2.648005 2.311994 2.629878 4.061631 3.179091 3.286667 3.077346 3.171221 4.060350 2.646895 3.287615 3.078332 3.063077 2.677368 1.778380 3.326567 1.427666 2.303790 2.303969 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0018,-1.3036,1.849;-.8282,-1.6239,1.3161;.8324,-1.6222,1.3158;-2.458,-1.2044,.1408;3.1451,.3397,-.3655;2.5249,1.0888,-.4108;-.0023,1.1926,1.3938;.0005,-.2873,1.7736;3.9886,.7008,-.0793;0,1.9359,2.0015;-1.9437,-2.0082,.3819;-1.5033,-2.286,-.4395;-3.1458,.3332,-.3654;-3.9893,.6927,-.0775;-2.5269,1.0834,-.411;1.9482,-2.0046,.3817;1.5082,-2.2834,-.4396;2.4608,-1.1998,.1403;.0023,-2.1285,-1.7081;.0016,-1.1554,-1.669;.0021,-2.3731,-2.6387;-.002,1.5872,-.0094;-1.1603,2.3225,-.3383;1.1557,2.3243,-.3373;-.0008,.3792,-.7704; 0.7215143 0.6926206 0.4705021 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= 555 RedAO= T EigKep= 2.11D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038728375727 -860.076940557954 -0.038212182227 -860.077127898098 -0.000187340144 -860.077387822701 -0.000259924603 -860.077402045979 -0.000014223278 -860.077403239267 -0.000001193288 -860.077403301169 -0.000000061903 -860.077403313983 -0.000000012814 -860.077403314041 -0.000000000057 -860.077403314114 -0.000000000073 -860.077403314 10 8.572719641611e+02 -3.698628500401e+03 1.152363257864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1522.200S Mon Apr 24 21:35:44 2023 -24.64737 -24.64043 -24.64040 -19.18017 -19.16162 -19.14118 -19.14116 -19.13888 -19.13881 -19.13164 -6.84893 -1.19724 -1.15553 -1.15248 -1.08732 -1.05018 -1.03509 -1.03224 -1.02256 -1.02004 -1.01466 -0.59491 -0.58505 -0.57833 -0.56777 -0.55660 -0.55399 -0.54873 -0.54793 -0.52533 -0.50006 -0.49606 -0.45671 -0.44483 -0.43864 -0.42767 -0.41966 -0.41366 -0.40989 -0.40179 -0.39419 -0.38645 -0.38548 -0.37097 -0.36530 -0.35608 -0.34064 -0.34023 -0.33483 -0.33442 -0.32837 -0.01725 0.00373 0.00756 0.03086 0.04125 0.06975 0.07666 0.07767 0.09363 0.10226 0.10558 0.11386 0.12991 0.13638 0.14032 0.15054 0.15234 0.15293 0.15648 0.15992 0.17451 0.17573 0.18021 0.19333 0.20440 0.20772 0.21677 0.21737 0.21830 0.22161 0.22785 0.23368 0.23610 0.25093 0.25194 0.25778 0.26619 0.26856 0.27132 0.28342 0.28627 0.29436 0.29849 0.30727 0.31145 0.31862 0.32561 0.33274 0.34617 0.34908 0.35103 0.37049 0.38492 0.38802 0.39651 0.40407 0.43031 0.43873 0.44129 0.45325 0.45598 0.47567 0.48327 0.48496 0.49812 0.49838 0.50744 0.50852 0.52141 0.53834 0.54652 0.54697 0.55562 0.56259 0.57061 0.57633 0.58909 0.58954 0.59633 0.60187 0.61631 0.62489 0.65016 0.66580 0.67360 0.68651 0.68790 0.70278 0.70839 0.71414 0.73064 0.73641 0.75956 0.77957 0.78548 0.80576 0.81266 0.82242 0.84789 0.85178 0.87232 0.87245 0.88318 0.88372 0.90044 0.90479 0.91210 0.92310 0.93321 0.93447 0.94384 0.95463 0.96053 0.96979 0.98031 0.99058 0.99090 1.00450 1.00885 1.02109 1.02308 1.03324 1.03436 1.04326 1.04643 1.06347 1.07500 1.07760 1.08883 1.09143 1.09729 1.11599 1.11846 1.12471 1.14277 1.15589 1.16722 1.17952 1.18193 1.19063 1.19954 1.21981 1.22227 1.22310 1.23945 1.25532 1.26444 1.27783 1.27816 1.29067 1.29171 1.30336 1.31699 1.32620 1.32722 1.33675 1.34407 1.35321 1.35379 1.36717 1.37875 1.39485 1.41009 1.41246 1.42388 1.42810 1.45678 1.46733 1.47056 1.48332 1.49188 1.49973 1.51000 1.52240 1.52490 1.53039 1.55960 1.56306 1.57571 1.60686 1.60741 1.60990 1.63924 1.64399 1.66145 1.67007 1.67471 1.69428 1.71936 1.73452 1.74361 1.75480 1.75854 1.78343 1.79071 1.79710 1.82453 1.83737 1.84497 1.84792 1.86222 1.91451 1.93772 1.94742 1.97327 2.00374 2.02825 2.04956 2.07380 2.09442 2.15371 2.15444 2.18015 2.18956 2.23242 2.29148 2.29165 2.30489 2.32033 2.35049 2.39668 2.48943 2.54571 2.62594 2.62822 2.67576 2.67962 2.68536 2.70601 2.73283 2.74819 2.75740 2.79671 2.80921 2.83878 2.85116 2.88680 2.90529 2.91440 2.96035 2.96278 2.99702 3.02111 3.05868 3.07716 3.17209 3.18118 3.19835 3.20672 3.22403 3.23757 3.26599 3.27425 3.29884 3.31320 3.34820 3.34927 3.35636 3.35968 3.37345 3.38970 3.38991 3.41326 3.41453 3.43226 3.44600 3.45489 3.46433 3.47505 3.49864 3.52412 3.53046 3.54004 3.54009 3.55337 3.56956 3.57987 3.63620 3.65684 3.74100 3.76012 3.78234 3.82645 3.83854 3.89120 3.89477 3.91160 3.99046 4.00429 4.02417 4.05349 4.06886 4.08850 4.10281 4.10523 4.12213 4.17135 4.17336 4.21280 4.24761 4.25499 4.27321 4.28056 4.30949 4.31156 4.32186 4.35099 4.39657 4.43414 4.61739 4.63688 4.63828 4.64008 4.65837 4.67601 4.68313 4.69859 4.70543 4.72003 4.72507 4.73984 4.75209 4.76439 4.76902 4.79467 4.82650 4.83085 4.84255 4.88816 4.89134 4.90683 4.93413 4.96145 4.96190 4.98541 5.01588 5.02153 5.02385 5.04551 5.06320 5.07373 5.08079 5.08466 5.11145 5.12309 5.15062 5.16953 5.17950 5.18773 5.18865 5.19573 5.20446 5.21249 5.21886 5.22746 5.25029 5.28558 5.29174 5.30038 5.30128 5.33003 5.34046 5.36688 5.36874 5.39488 5.39814 5.42486 5.43839 5.45174 5.45322 5.46219 5.48606 5.49618 5.52098 5.52117 5.52629 5.54138 5.56779 5.57838 5.58735 5.59975 5.60405 5.61071 5.61617 5.63288 5.64778 5.69443 5.73066 5.74812 5.75169 5.77291 5.78005 5.79592 5.80124 5.87671 5.90442 5.93010 5.97579 6.09752 6.40561 6.51021 6.52999 6.53105 6.55414 6.62176 6.64822 6.65672 6.66083 6.68205 6.70547 6.70928 6.72788 6.74294 6.76216 6.79916 6.83384 6.86139 6.88363 6.92400 6.93505 6.96531 6.97643 6.97940 6.98504 7.01238 7.02112 7.03948 7.04337 7.07460 7.08648 7.09324 7.14375 7.14800 7.18661 7.26903 7.35328 7.38795 7.38992 7.45586 7.49273 7.67731 8.03482 8.17056 14.32157 14.35188 14.35501 14.37331 14.38425 14.39742 14.39806 14.40699 14.42292 14.42454 14.42757 14.44095 14.44928 14.44951 14.46494 14.46538 14.47308 14.47993 14.48853 14.49657 14.55618 14.65690 14.65762 14.66048 14.68256 14.68854 14.71385 14.83401 14.87430 15.00472 15.04251 15.04988 15.05941 15.07845 15.08327 16.11168 19.33765 19.36177 19.37171 19.38527 19.39485 19.41042 19.42166 19.44160 19.45510 19.49466 19.51913 19.55734 19.61200 19.63182 19.78222 49.98329 49.99708 50.00289 50.01983 50.04676 50.06849 50.17486 67.01508 67.06992 67.13152 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.777904 0.541543 0.541880 0.425312 -0.618748 0.340410 -0.912157 0.542936 0.236445 0.238845 -0.689850 0.296403 -0.618651 0.236431 0.340361 -0.689959 0.296419 0.425341 -0.648199 0.385916 0.269861 0.991762 -0.416690 -0.416022 -0.321681 -0.00000 0.0072 -0.5464 -0.1312 0.5619 -56.4248 -73.2328 -60.7995 0.0265 -0.0155 13.1841 7.0609 -9.7471 2.6862 0.0265 -0.0155 13.1841 -0.0511 -2.6492 -22.9436 0.1056 39.1843 8.6944 0.0229 -3.4269 -8.2137 0.0216 -854.5869 -1181.6665 -373.2304 0.5478 -0.2919 0.0171 81.7560 -0.0220 87.3706 -429.0700 -313.4836 -208.5444 15.2328 -0.0173 -0.0153 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0774033 RMSD=1.915e-09 Dipole=0.2188722,0.0254236,-0.0179834 Quadrupole=-1.3171333,-1.7097869,3.0269202,-8.9213329,-5.9418426,-4.0381004 PG=C01 [X(B1F3H14O7)] 0 0.8398174756 1.7295289649 1.2258534808 0 1.3913374109 0.9207261826 1.5682717681 0 1.1866932279 1.9365620169 0.2705599096 0 1.5078831629 -1.0632518629 2.0816266853 0 -0.5149584414 1.5501815804 -2.7260287506 0 -1.1421365382 0.9220826446 -2.3260450907 0 -1.4203133338 0.6751006374 0.7587122293 0 -0.1101515891 1.3814611001 1.1035534727 0 -1.0403275494 2.1736809308 -3.234955844 0 -2.2947623775 0.9108497308 1.077428292 0 2.147377023 -0.3400659461 1.8898440682 0 2.5808559106 -0.5960357414 1.057823047 0 0.2605441862 -2.2986288731 2.1893242297 0 -0.0575099401 -2.7060774574 2.9996380754 0 -0.5191846228 -2.1687531394 1.621015457 0 1.6679908561 2.0410074012 -1.1510942495 0 2.2101211867 1.2466206672 -1.2952207729 0 0.9020754876 1.945933483 -1.7618503147 0 2.5895049619 -0.6543336712 -0.9164463338 0 1.6497140898 -0.9052917785 -0.9650800551 0 3.0747507491 -1.2699125412 -1.4744300044 0 -1.4176584095 -0.4719521372 -0.1407574463 0 -1.8892706502 -1.6343847235 0.5048915419 0 -2.1744278513 -0.2164972801 -1.3039661667 0 -0.0584770808 -0.6851697616 -0.5220622324