Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 5H2O-BF3/ CONF49 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1245;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070932/Gau-5763.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070932/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF49/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 5H2O-BF3/ CONF49 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 18 9 16 11 12 14 15 17 18 19 0.9946 1.6688 0.9599 1.003 1.4428 0.9591 0.9668 1.7653 1.6109 1.8966 1.0433 1.5329 0.9628 0.9616 0.9822 0.9618 1.3749 1.4075 1.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 162.467 106.4866 113.3208 107.168 105.0311 112.9867 100.3612 112.6856 110.7708 117.0915 100.7561 106.3638 104.9024 107.3605 103.6067 103.7183 107.1624 107.9614 106.6583 110.815 113.6824 110.2715 125.275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 2 4 2 4 2 4 2 4 6 7 9 14 6 7 9 14 13 18 8 13 13 18 8 13 16 2 4 1 16 2 4 1 -1 -1 -1 -1 -2 -2 -2 -2 171.6823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6378 177.5374 168.147 176.1145 168.0623 182.5939 188.0678 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 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 5 14 1 1 1 9 9 9 1 8 17 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 16 16 16 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 18 18 16 16 16 16 16 16 11 18 18 18 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 16 16 17 18 19 17 18 19 12 7 7 7 -149.7327 -16.3825 -37.9885 71.1956 -102.6073 127.1219 140.9653 10.6945 172.365 -79.6298 -68.2909 39.7143 149.8545 44.0308 40.955 -64.8686 -85.0551 29.2425 176.3828 -64.2056 54.2955 -52.5203 66.8914 -174.6076 110.3228 -97.7709 19.3003 146.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 561.3301720488 19 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= 258 RedAO= T EigKep= 2.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00179 0.00218 0.00274 0.00536 0.00813 0.00951 0.01251 0.01330 0.01822 0.02332 0.02495 0.02878 0.03393 0.03757 0.05285 0.05509 0.05882 0.06348 0.07493 0.07723 0.07933 0.08532 0.09266 0.09759 0.10536 0.11184 0.11457 0.11964 0.12172 0.13452 0.14707 0.17429 0.18339 0.20466 0.22176 0.28743 0.29444 0.39498 0.41416 0.46745 0.47735 0.49243 0.50030 0.50927 0.53620 0.54963 0.55155 0.55288 0.55632 0.56380 -7.11490292e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87366 3.22442 1.81770 1.89209 2.83460 1.81672 1.83530 3.42601 3.10454 3.49076 1.94475 2.90697 1.83069 1.81959 1.85131 1.82800 2.61478 2.66769 2.62043 2.69978 1.87376 2.08551 1.84784 1.85804 2.20249 1.75167 1.98397 1.92058 2.03355 1.68148 2.10069 1.85202 1.90040 1.80865 1.81042 1.86992 1.88110 1.84728 1.93818 1.99482 1.92600 2.29065 2.92093 2.84910 3.05667 2.79830 3.10348 3.00731 3.20554 3.24483 -2.82426 -0.50738 -0.01728 1.95277 -1.63957 2.39120 2.55018 0.29775 2.65244 -1.74735 -1.42692 0.45648 3.00015 1.16618 1.00173 -0.83224 -1.87566 0.39349 2.98322 -1.21294 0.84786 -1.00886 1.07817 3.13897 2.16694 -1.77722 0.26595 2.49654 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00032 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00036 0.00002 0.00046 0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00006 -0.00003 0.00024 -0.00026 -0.00008 -0.00031 0.00002 -0.00027 -0.00009 0.00009 -0.00027 0.00026 -0.00001 -0.00032 -0.00008 0.00004 -0.00002 0.00004 -0.00005 -0.00001 0.00008 -0.00004 0.00006 0.00027 0.00027 0.00009 0.00013 -0.00006 -0.00029 -0.00021 -0.00023 -0.00045 -0.00065 0.00072 0.00062 -0.00020 0.00015 -0.00016 0.00019 -0.00029 -0.00034 -0.00013 -0.00017 -0.00015 -0.00006 0.00000 0.00010 -0.00019 -0.00062 0.00027 0.00027 0.00022 -0.00012 -0.00013 -0.00018 0.00017 0.00088 0.00088 0.00094 -0.00000 0.00000 0.00001 0.00003 0.00005 0.00001 0.00001 0.00001 -0.00011 -0.00006 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00004 0.00008 -0.00014 -0.00003 -0.00026 0.00009 0.00003 0.00003 0.00008 -0.00007 -0.00013 -0.00003 -0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00009 0.00001 -0.00000 0.00005 -0.00005 0.00002 0.00014 -0.00019 -0.00002 0.00002 -0.00011 -0.00007 -0.00023 0.00006 -0.00011 -0.00006 -0.00008 -0.00004 -0.00006 -0.00002 0.00001 0.00008 0.00011 0.00022 -0.00008 0.00001 0.00000 0.00001 0.00015 0.00015 0.00015 -0.00018 0.00008 0.00006 0.00010 -0.00003 0.00032 0.00002 0.00006 0.00003 0.00002 0.00000 -0.00036 -0.00009 0.00041 0.00002 0.00005 0.00002 0.00001 0.00004 0.00001 -0.00002 0.00004 -0.00000 -0.00001 -0.00007 0.00033 -0.00040 -0.00011 -0.00057 0.00012 -0.00024 -0.00006 0.00018 -0.00034 0.00013 -0.00004 -0.00035 -0.00008 0.00002 -0.00003 0.00002 -0.00006 -0.00000 0.00009 -0.00002 0.00004 0.00034 0.00018 0.00010 0.00013 -0.00002 -0.00035 -0.00018 -0.00009 -0.00063 -0.00066 0.00074 0.00051 -0.00027 -0.00009 -0.00011 0.00008 -0.00035 -0.00042 -0.00017 -0.00024 -0.00017 -0.00006 0.00009 0.00020 0.00003 -0.00070 0.00028 0.00028 0.00023 0.00003 0.00002 -0.00003 -0.00001 0.00097 0.00094 0.00103 1.87363 3.22474 1.81771 1.89215 2.83464 1.81674 1.83530 3.42565 3.10445 3.49117 1.94477 2.90701 1.83071 1.81960 1.85135 1.82800 2.61476 2.66773 2.62043 2.69977 1.87368 2.08584 1.84744 1.85793 2.20193 1.75178 1.98373 1.92051 2.03372 1.68115 2.10082 1.85199 1.90005 1.80857 1.81044 1.86989 1.88111 1.84722 1.93818 1.99490 1.92598 2.29069 2.92126 2.84929 3.05677 2.79843 3.10346 3.00696 3.20535 3.24474 -2.82490 -0.50804 -0.01654 1.95328 -1.63984 2.39111 2.55007 0.29783 2.65209 -1.74776 -1.42709 0.45624 2.99998 1.16613 1.00182 -0.83204 -1.87563 0.39279 2.98350 -1.21266 0.84809 -1.00883 1.07819 3.13894 2.16692 -1.77626 0.26688 2.49758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.000969 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.124732e-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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 18 9 16 11 12 14 15 17 18 19 0.9915 1.7063 0.9619 1.0013 1.5 0.9614 0.9712 1.813 1.6429 1.8472 1.0291 1.5383 0.9688 0.9629 0.9797 0.9673 1.3837 1.4117 1.3867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 154.6861 107.3584 119.4908 105.8732 106.4576 126.1934 100.3632 113.6733 110.0411 116.5136 96.3419 120.3605 106.1131 108.885 103.628 103.7295 107.1387 107.7788 105.8412 111.0498 114.2945 110.3519 131.2448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 2 4 2 4 2 4 2 6 7 9 14 6 7 9 13 18 8 13 13 18 8 16 2 4 1 16 2 4 -1 -1 -1 -1 -2 -2 -2 167.3568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.2415 175.1343 160.3307 177.8162 172.3062 183.6637 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 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 5 14 1 1 1 9 9 9 1 8 17 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 16 16 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 18 18 16 16 16 16 16 16 11 18 18 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 16 16 17 18 19 17 18 19 12 7 7 -161.8184 -29.0708 -0.9898 111.8855 -93.9403 137.0055 146.1143 17.0601 151.9739 -100.1155 -81.7565 26.1542 171.896 66.8174 57.3947 -47.6838 -107.4674 22.5453 170.9259 -69.4963 48.5791 -57.8035 61.7743 179.8497 124.1564 -101.8273 15.2377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179486312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1246;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; 0.000000 3.036259 0.000000 3.566318 0.959935 0.000000 4.994372 4.178799 5.010367 0.000000 5.592541 4.956535 5.745097 0.959124 0.000000 3.627323 1.002998 1.572882 3.480819 4.209991 0.000000 4.175812 3.893084 4.780759 0.966842 1.528298 3.372667 0.000000 0.994563 2.484960 3.001549 4.480022 5.034571 2.920980 3.740000 0.000000 1.696466 1.442824 2.024800 4.205531 4.878105 1.985464 3.625673 1.043298 0.000000 1.668770 4.516645 5.063985 5.998696 6.573205 5.147514 5.096510 2.634224 3.308236 0.000000 2.076390 5.102115 5.619766 6.324424 6.783972 5.660764 5.386093 2.891338 3.762859 0.962765 0.000000 2.147917 4.720208 5.400780 5.587877 6.158851 5.246428 4.676969 3.017202 3.606151 0.961560 1.525671 0.000000 4.737994 2.606014 3.034934 2.727861 3.220420 1.610933 2.983458 3.912968 3.228290 6.246053 6.628212 6.230427 0.000000 4.780322 3.046498 3.683913 1.765314 2.314879 2.122306 2.159874 4.048906 3.479399 6.141885 6.524346 5.979653 0.982242 0.000000 4.622557 2.934496 3.288988 2.997257 3.283382 2.061347 3.112018 3.702806 3.207530 6.177890 6.428273 6.234055 0.961791 1.529025 0.000000 2.102462 3.431090 4.072043 3.753911 4.068049 3.442921 2.942959 1.532926 2.212468 3.273806 3.232264 3.369741 3.819967 3.718159 3.412368 0.000000 3.206089 3.477399 3.972705 3.579304 3.731038 3.184334 3.039869 2.341792 2.632446 4.581990 4.532957 4.724212 3.104685 3.165834 2.428574 1.374885 0.000000 2.637157 3.706288 4.552066 2.841983 3.222172 3.600298 1.896559 2.379390 2.764587 3.429194 3.563661 3.124446 3.829396 3.388324 3.675732 1.407467 2.290536 0.000000 2.521364 4.643320 5.195165 4.890995 5.064211 4.764867 4.027945 2.331403 3.283868 3.146046 2.703372 3.338409 5.147094 5.040012 4.643591 1.371279 2.298973 2.280079 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8048,1.0016,.2384;.9272,2.3256,.1927;1.0195,3.0891,-.3819;2.435,-1.4022,1.3294;2.6948,-2.243,.948;1.7379,1.7551,.0403;1.4713,-1.3801,1.2547;-1.0221,.8888,-.3648;-.2271,1.5161,-.114;-3.1801,.6995,1.134;-3.6552,.1093,.54;-2.9077,.1434,1.8696;2.8861,.6962,-.3541;2.8639,-.0229,.3146;2.5446,.2781,-1.1501;-.7021,-.5965,-.5683;.3315,-.6687,-1.4721;-.3174,-1.1319,.6752;-1.858,-1.1914,-1.0047; 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0.000000 3.099430 0.000000 3.681995 0.961884 0.000000 5.037636 4.131308 4.985159 0.000000 5.785411 5.067239 5.911461 0.961366 0.000000 3.663627 1.001252 1.581897 3.477945 4.377319 0.000000 4.250571 3.913652 4.833970 0.971198 1.548057 3.419323 0.000000 0.991499 2.525732 3.129187 4.523314 5.281588 2.924942 3.809741 0.000000 1.691613 1.500007 2.143784 4.238634 5.097912 2.018436 3.696216 1.029119 0.000000 1.706287 4.706903 5.284870 6.089641 6.724059 5.294667 5.199534 2.636884 3.378307 0.000000 2.053069 5.101376 5.731191 6.013772 6.547115 5.548353 5.075314 2.762682 3.671820 0.968760 0.000000 2.345079 5.064920 5.710472 6.071338 6.674479 5.641392 5.188316 3.267437 3.876441 0.962886 1.543831 0.000000 4.676119 2.628529 3.117991 2.751973 3.445712 1.642854 2.968952 3.814302 3.200564 6.245777 6.276689 6.585069 0.000000 4.838886 3.082433 3.741778 1.812964 2.503898 2.168083 2.205342 4.076031 3.545149 6.268397 6.268416 6.482423 0.979670 0.000000 4.404069 2.942216 3.446672 2.998012 3.582292 2.093702 2.996826 3.473162 3.083462 5.948955 5.854941 6.379359 0.967334 1.531446 0.000000 2.096379 3.433695 4.184140 3.791073 4.348448 3.407451 2.973806 1.538300 2.199744 3.185610 2.864391 3.684210 3.632438 3.672116 3.069505 0.000000 3.205208 3.520541 4.142738 3.718630 4.201338 3.181056 3.148128 2.352749 2.661769 4.491773 4.157225 5.049870 2.918638 3.141871 2.102885 1.383682 0.000000 2.670127 3.621089 4.534055 2.785959 3.318460 3.499534 1.847233 2.384403 2.717169 3.484891 3.262885 3.618641 3.607887 3.283209 3.303665 1.411683 2.304476 0.000000 2.468867 4.671824 5.353693 4.916759 5.329118 4.753702 4.023492 2.335333 3.275821 2.853523 2.162663 3.431455 4.975238 4.999289 4.322984 1.386670 2.327283 2.297240 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7988,1.0184,.3514;1.0183,2.3091,.4216;1.1572,3.1966,.0777;2.4916,-1.4552,1.2742;2.8154,-2.3593,1.2298;1.784,1.7446,.1094;1.529,-1.5014,1.1536;-1.0123,.9655,-.25;-.2248,1.558,.0465;-3.2774,.4766,1.0083;-3.3561,-.3153,.4559;-3.3219,.1715,1.9205;2.7741,.6014,-.5324;2.9003,-.114,.1249;2.2314,.1893,-1.219;-.6857,-.5048,-.5626;.276,-.5063,-1.5575;-.1927,-1.0977,.6199;-1.888,-1.0897,-.9304; 1.4311569 0.7344581 0.6497869 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -4.22723951e-01 3.69399171e-01 3.12247390e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.001586599 -0.001404373 0.000502743 -0.000329533 0.000915832 0.001051572 0.002646492 0.002001111 -0.000244699 0.002885276 0.001969936 0.001845100 -0.001052737 -0.003490499 0.001076500 0.001259804 0.000039466 0.000657401 -0.003636243 0.001340586 -0.004257188 0.000528303 0.003236926 -0.000048552 -0.002724935 -0.001791836 -0.002030940 0.002178727 0.001324184 -0.000176770 -0.001626396 -0.001914494 -0.002696644 -0.002486965 0.000142262 0.002670339 0.000703736 0.002203131 0.001236724 -0.000419830 -0.001137589 0.001639195 -0.000444643 -0.002849032 -0.003156696 0.001170338 0.001058838 -0.002284424 0.008234180 -0.003773370 0.002657004 -0.002588697 0.001599461 0.007921062 -0.005883476 0.000529462 -0.006361727 0.008234180 0.002700072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067231823350 -707.067232525093 -0.000000701743 -707.067232515355 0.000000009737 -707.067232541256 -0.000000025900 -707.067232541419 -0.000000000163 -707.067232541431 -0.000000000013 -707.067232541450 -0.000000000018 -707.067232541 7 7.049440171616e+02 -2.804074787742e+03 8.292792230172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT5906.800S Fri Apr 21 22:27:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.489598 -0.719133 0.285439 -0.607715 0.271215 0.444830 0.312868 -0.871519 0.558981 -0.550202 0.288846 0.282892 -0.639291 0.408917 0.265953 0.856307 -0.319721 -0.414945 -0.343320 -0.00000 -24.65784 -24.65559 -24.65369 -19.18818 -19.17250 -19.15291 -19.14071 -19.13073 -6.87963 -1.21530 -1.17284 -1.17010 -1.08775 -1.06027 -1.04321 -1.03190 -1.01532 -0.61988 -0.60216 -0.57953 -0.56528 -0.56109 -0.54468 -0.53119 -0.51858 -0.50909 -0.45748 -0.43992 -0.43524 -0.42859 -0.42291 -0.41314 -0.40677 -0.40037 -0.38606 -0.38145 -0.37837 -0.36402 -0.35323 -0.33348 -0.32798 -0.02110 0.00092 0.01586 0.03747 0.05973 0.06890 0.07778 0.09139 0.10426 0.12051 0.13335 0.13938 0.14295 0.14735 0.15202 0.15623 0.15996 0.17215 0.17944 0.18454 0.18825 0.19857 0.20942 0.22582 0.22774 0.23149 0.24326 0.24900 0.25383 0.26077 0.27473 0.28275 0.28868 0.29865 0.30207 0.30356 0.32758 0.33514 0.34157 0.34733 0.35401 0.36696 0.37411 0.38125 0.40859 0.43472 0.46097 0.47249 0.47622 0.49163 0.49506 0.49786 0.50992 0.52195 0.53374 0.55196 0.56021 0.56737 0.60326 0.61869 0.62558 0.63750 0.67118 0.74045 0.90111 0.91440 0.93459 0.94831 0.95911 0.97163 0.98088 0.98891 0.99705 0.99955 1.01803 1.03286 1.06188 1.07147 1.09618 1.10476 1.13425 1.21099 1.25068 1.25371 1.25583 1.27335 1.28180 1.30571 1.31488 1.31628 1.34583 1.35358 1.36889 1.38030 1.38131 1.39021 1.39934 1.42141 1.43044 1.43705 1.44580 1.45690 1.48637 1.51597 1.51863 1.54979 1.57262 1.58759 1.62014 1.62218 1.67520 1.68331 1.71825 1.73855 1.76698 1.79193 1.87887 1.94967 1.95459 1.97819 2.00633 2.02392 2.03582 2.05792 2.08233 2.11521 2.20271 2.22398 2.25877 2.26359 2.29754 2.35455 2.38552 2.39583 2.46611 2.50624 2.51620 2.60351 2.64124 2.66670 2.69704 2.74505 2.76565 2.83682 3.06791 3.07415 3.09759 3.11486 3.12090 3.14101 3.16501 3.19552 3.22955 3.24678 3.27670 3.28951 3.30609 3.33807 3.41971 3.61490 3.65988 3.69220 3.70554 3.76255 3.77948 3.78981 3.79444 3.81396 3.81887 3.82829 3.85251 3.86264 3.87494 3.88857 3.90211 3.91372 3.95741 3.97860 4.07231 4.24461 4.26191 4.37306 4.63802 4.65654 4.95998 4.96560 4.97347 5.00285 5.03435 5.31468 5.33336 5.36429 5.40154 5.43731 5.58378 5.61951 5.64155 5.64947 5.75163 6.28839 6.31337 6.36097 6.36289 6.41971 6.44367 6.49644 6.61360 6.65924 14.52826 49.83497 49.86052 49.86783 49.91937 49.93440 66.81982 66.82594 66.84489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.481844 -0.707417 0.288601 -0.615521 0.279295 0.413144 0.306505 -0.838246 0.562858 -0.556721 0.285550 0.278448 -0.611731 0.376860 0.271300 0.862781 -0.328308 -0.395649 -0.353591 -0.00000 -4.25920656e-01 2.31157065e-01 8.34857668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0826 0.5875 2.1220 2.4536 -53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702 -2.4560 7.6652 -5.2092 -2.6680 -7.5621 -4.3702 -29.0792 11.1481 6.1880 28.2442 -32.2890 19.8286 -17.9436 -2.4595 2.2548 -0.2595 -1304.9415 -345.5346 -297.8553 -2.6628 -30.2234 -11.0135 -34.7533 -57.0391 -1.3827 -253.3976 -232.7763 -142.3975 -21.5370 12.1881 -4.3522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0672325 1.785E-9 1.386E-5 4.338206,2.7377261,-7.0759321,0.9792616,-2.8081389,-4.9467756 C01 [X(B1F3H10O5)] -0.5340137 0.7625011 0.2554423 0.000001854 -0.000015594 0.000019059 -0.000007278 0.000054583 -0.000014683 0.000017269 -0.000000387 0.000012544 0.000007344 0.000032974 -0.000002514 0.000004086 -0.000015324 -0.000005624 -0.000004206 -0.000043745 -0.000000734 -0.000014421 -0.000004580 0.000006677 0.000007423 -0.000005543 -0.000009732 -0.000009831 -0.000003577 0.000001961 -0.000005230 0.000029447 -0.000015620 0.000010918 -0.000014682 0.000003393 -0.000004670 -0.000001747 0.000003397 0.000010931 0.000005838 -0.000000903 -0.000005301 -0.000005645 0.000013787 -0.000003262 0.000000801 -0.000005836 -0.000014426 -0.000014701 -0.000012485 0.000009459 0.000000263 0.000004972 -0.000001184 -0.000003515 0.000000989 0.000000525 0.000005132 0.000001349 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7861;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 5H2O-BF3/ CONF49 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7862;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; Optimization 5H2O-BF3/ CONF49 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/gas/CONF49/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 18 9 16 11 12 14 15 17 18 19 0.9915 1.7063 0.9619 1.0013 1.5 0.9614 0.9712 1.813 1.6429 1.8472 1.0291 1.5383 0.9688 0.9629 0.9797 0.9673 1.3837 1.4117 1.3867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 154.6861 107.3584 119.4908 105.8732 106.4576 126.1934 100.3632 113.6733 110.0411 116.5136 96.3419 120.3605 106.1131 108.885 103.628 103.7295 107.1387 107.7788 105.8412 111.0498 114.2945 110.3519 131.2448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 2 4 2 4 2 4 2 4 6 7 9 14 6 7 9 14 13 18 8 13 13 18 8 13 16 2 4 1 16 2 4 1 -1 -1 -1 -1 -2 -2 -2 -2 167.3568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.2415 175.1343 160.3307 177.8162 172.3062 183.6637 185.915 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 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 5 14 1 1 1 9 9 9 1 8 17 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 16 16 16 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 18 18 16 16 16 16 16 16 11 18 18 18 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 16 16 17 18 19 17 18 19 12 7 7 7 -161.8184 -29.0708 -0.9898 111.8855 -93.9403 137.0055 146.1143 17.0601 151.9739 -100.1155 -81.7565 26.1542 171.896 66.8174 57.3947 -47.6838 -107.4674 22.5453 170.9259 -69.4963 48.5791 -57.8035 61.7743 179.8497 124.1564 -101.8273 15.2377 143.0414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00085 0.00128 0.00201 0.00309 0.00449 0.00482 0.00600 0.00672 0.00844 0.00938 0.01347 0.01431 0.01541 0.01580 0.01718 0.01974 0.02224 0.02333 0.02376 0.02899 0.03343 0.03607 0.03772 0.04526 0.05978 0.06225 0.06511 0.08076 0.08770 0.09163 0.09963 0.10316 0.11443 0.13263 0.16577 0.19709 0.24876 0.28234 0.30717 0.35279 0.40190 0.40686 0.45430 0.46780 0.50103 0.51302 0.51867 0.53851 0.54055 0.54266 Angle between quadratic step and forces= 64.01 degrees. 1 2 3 0.00105602 0.00000156 0.00000000 0.00000139 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87366 3.22442 1.81770 1.89209 2.83460 1.81672 1.83530 3.42601 3.10454 3.49076 1.94475 2.90697 1.83069 1.81959 1.85131 1.82800 2.61478 2.66769 2.62043 2.69978 1.87376 2.08551 1.84784 1.85804 2.20249 1.75167 1.98397 1.92058 2.03355 1.68148 2.10069 1.85202 1.90040 1.80865 1.81042 1.86992 1.88110 1.84728 1.93818 1.99482 1.92600 2.29065 2.92093 2.84910 3.05667 2.79830 3.10348 3.00731 3.20554 3.24483 -2.82426 -0.50738 -0.01728 1.95277 -1.63957 2.39120 2.55018 0.29775 2.65244 -1.74735 -1.42692 0.45648 3.00015 1.16618 1.00173 -0.83224 -1.87566 0.39349 2.98322 -1.21294 0.84786 -1.00886 1.07817 3.13897 2.16694 -1.77722 0.26595 2.49654 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00039 0.00001 0.00014 0.00019 0.00005 0.00001 -0.00046 -0.00051 0.00049 -0.00004 0.00006 0.00004 0.00001 0.00008 0.00002 0.00002 -0.00005 0.00001 -0.00020 -0.00008 0.00089 -0.00080 -0.00021 -0.00307 0.00035 -0.00009 0.00014 0.00060 -0.00091 0.00020 -0.00004 -0.00055 0.00001 0.00003 -0.00005 0.00008 -0.00011 0.00001 0.00006 0.00001 0.00020 0.00039 -0.00011 0.00008 0.00064 0.00026 -0.00093 -0.00010 -0.00005 -0.00331 -0.00241 0.00244 0.00184 0.00033 -0.00038 0.00052 -0.00019 -0.00065 -0.00071 0.00004 -0.00003 -0.00078 -0.00081 0.00047 0.00044 0.00230 -0.00160 -0.00006 -0.00003 -0.00004 0.00050 0.00053 0.00052 -0.00018 0.00191 0.00190 0.00199 -0.00004 0.00039 0.00001 0.00014 0.00019 0.00005 0.00001 -0.00046 -0.00051 0.00049 -0.00004 0.00006 0.00004 0.00001 0.00008 0.00002 0.00002 -0.00005 0.00001 -0.00020 -0.00008 0.00089 -0.00080 -0.00021 -0.00307 0.00034 -0.00009 0.00014 0.00060 -0.00091 0.00020 -0.00004 -0.00055 0.00001 0.00003 -0.00005 0.00008 -0.00011 0.00001 0.00006 0.00001 0.00020 0.00039 -0.00011 0.00008 0.00064 0.00026 -0.00093 -0.00010 -0.00005 -0.00331 -0.00241 0.00244 0.00184 0.00033 -0.00038 0.00052 -0.00019 -0.00065 -0.00071 0.00004 -0.00003 -0.00078 -0.00081 0.00047 0.00044 0.00230 -0.00160 -0.00006 -0.00003 -0.00004 0.00050 0.00053 0.00052 -0.00018 0.00191 0.00190 0.00199 1.87362 3.22481 1.81771 1.89223 2.83479 1.81676 1.83530 3.42554 3.10403 3.49125 1.94471 2.90703 1.83073 1.81960 1.85138 1.82801 2.61480 2.66764 2.62043 2.69959 1.87367 2.08639 1.84704 1.85783 2.19942 1.75201 1.98388 1.92072 2.03415 1.68058 2.10089 1.85198 1.89986 1.80866 1.81045 1.86987 1.88117 1.84716 1.93820 1.99487 1.92602 2.29086 2.92132 2.84899 3.05675 2.79894 3.10374 3.00638 3.20544 3.24478 -2.82758 -0.50979 -0.01484 1.95461 -1.63923 2.39082 2.55069 0.29756 2.65180 -1.74806 -1.42688 0.45645 2.99937 1.16538 1.00219 -0.83180 -1.87336 0.39189 2.98316 -1.21297 0.84783 -1.00836 1.07870 3.13949 2.16676 -1.77531 0.26785 2.49854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.004639 0.001056 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.311797e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.8023454322 19 19 19 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) -0.0180304109 0.000000 3.099430 0.000000 3.681995 0.961884 0.000000 5.037636 4.131308 4.985159 0.000000 5.785411 5.067239 5.911461 0.961366 0.000000 3.663627 1.001252 1.581897 3.477945 4.377319 0.000000 4.250571 3.913652 4.833970 0.971198 1.548057 3.419323 0.000000 0.991499 2.525732 3.129187 4.523314 5.281588 2.924942 3.809741 0.000000 1.691613 1.500007 2.143784 4.238634 5.097912 2.018436 3.696216 1.029119 0.000000 1.706287 4.706903 5.284870 6.089641 6.724059 5.294667 5.199534 2.636884 3.378307 0.000000 2.053069 5.101376 5.731191 6.013772 6.547115 5.548353 5.075314 2.762682 3.671820 0.968760 0.000000 2.345079 5.064920 5.710472 6.071338 6.674479 5.641392 5.188316 3.267437 3.876441 0.962886 1.543831 0.000000 4.676119 2.628529 3.117991 2.751973 3.445712 1.642854 2.968952 3.814302 3.200564 6.245777 6.276689 6.585069 0.000000 4.838886 3.082433 3.741778 1.812964 2.503898 2.168083 2.205342 4.076031 3.545149 6.268397 6.268416 6.482423 0.979670 0.000000 4.404069 2.942216 3.446672 2.998012 3.582292 2.093702 2.996826 3.473162 3.083462 5.948955 5.854941 6.379359 0.967334 1.531446 0.000000 2.096379 3.433695 4.184140 3.791073 4.348448 3.407451 2.973806 1.538300 2.199744 3.185610 2.864391 3.684210 3.632438 3.672116 3.069505 0.000000 3.205208 3.520541 4.142738 3.718630 4.201338 3.181056 3.148128 2.352749 2.661769 4.491773 4.157225 5.049870 2.918638 3.141871 2.102885 1.383682 0.000000 2.670127 3.621089 4.534055 2.785959 3.318460 3.499534 1.847233 2.384403 2.717169 3.484891 3.262885 3.618641 3.607887 3.283209 3.303665 1.411683 2.304476 0.000000 2.468867 4.671824 5.353693 4.916759 5.329118 4.753702 4.023492 2.335333 3.275821 2.853523 2.162663 3.431455 4.975238 4.999289 4.322984 1.386670 2.327283 2.297240 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7988,1.0184,.3514;1.0183,2.3091,.4216;1.1572,3.1966,.0777;2.4916,-1.4552,1.2742;2.8154,-2.3593,1.2298;1.784,1.7446,.1094;1.529,-1.5014,1.1536;-1.0123,.9655,-.25;-.2248,1.558,.0465;-3.2774,.4766,1.0083;-3.3561,-.3153,.4559;-3.3219,.1715,1.9205;2.7741,.6014,-.5324;2.9003,-.114,.1249;2.2314,.1893,-1.219;-.6857,-.5048,-.5626;.276,-.5063,-1.5575;-.1927,-1.0977,.6199;-1.888,-1.0897,-.9304; 1.4311569 0.7344581 0.6497869 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067232541440 -707.067232541 1 7.049440208134e+02 -2.804074788013e+03 8.292792196369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.67D+01 9.85D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.23D+00 2.15D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.55D-02 1.71D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.08D-04 1.08D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.55D-07 3.65D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.56D-10 1.17D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.34D-13 3.71D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.32D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.053 0.496 56.690 -1.848 -0.480 51.744 69.278 0.817 66.926 -1.377 -0.221 64.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2187.900S Fri Apr 21 22:32:25 2023 -24.65784 -24.65559 -24.65369 -19.18818 -19.17250 -19.15291 -19.14071 -19.13074 -6.87963 -1.21530 -1.17284 -1.17010 -1.08775 -1.06027 -1.04321 -1.03190 -1.01532 -0.61988 -0.60216 -0.57953 -0.56528 -0.56109 -0.54468 -0.53119 -0.51858 -0.50909 -0.45748 -0.43992 -0.43524 -0.42859 -0.42291 -0.41314 -0.40677 -0.40037 -0.38606 -0.38145 -0.37837 -0.36402 -0.35323 -0.33348 -0.32798 -0.02110 0.00092 0.01586 0.03747 0.05973 0.06890 0.07778 0.09139 0.10426 0.12051 0.13335 0.13938 0.14295 0.14735 0.15202 0.15623 0.15996 0.17215 0.17944 0.18454 0.18825 0.19857 0.20942 0.22582 0.22774 0.23149 0.24326 0.24900 0.25383 0.26077 0.27473 0.28275 0.28868 0.29865 0.30207 0.30356 0.32758 0.33514 0.34157 0.34733 0.35401 0.36696 0.37411 0.38125 0.40859 0.43472 0.46097 0.47249 0.47622 0.49163 0.49506 0.49786 0.50992 0.52195 0.53374 0.55196 0.56021 0.56737 0.60326 0.61869 0.62558 0.63750 0.67118 0.74045 0.90111 0.91440 0.93459 0.94831 0.95911 0.97163 0.98088 0.98891 0.99705 0.99955 1.01803 1.03286 1.06188 1.07147 1.09618 1.10476 1.13425 1.21099 1.25068 1.25371 1.25583 1.27335 1.28180 1.30571 1.31488 1.31628 1.34583 1.35358 1.36889 1.38030 1.38131 1.39021 1.39934 1.42141 1.43044 1.43705 1.44580 1.45690 1.48637 1.51597 1.51863 1.54979 1.57262 1.58759 1.62014 1.62218 1.67520 1.68331 1.71825 1.73855 1.76698 1.79193 1.87887 1.94967 1.95459 1.97819 2.00633 2.02392 2.03582 2.05792 2.08233 2.11521 2.20271 2.22398 2.25877 2.26359 2.29754 2.35455 2.38552 2.39583 2.46611 2.50624 2.51620 2.60351 2.64124 2.66670 2.69704 2.74505 2.76565 2.83682 3.06791 3.07415 3.09759 3.11486 3.12090 3.14101 3.16501 3.19552 3.22955 3.24678 3.27670 3.28951 3.30609 3.33807 3.41971 3.61490 3.65988 3.69220 3.70554 3.76255 3.77948 3.78981 3.79444 3.81396 3.81887 3.82829 3.85251 3.86264 3.87494 3.88857 3.90211 3.91372 3.95741 3.97860 4.07231 4.24461 4.26191 4.37306 4.63802 4.65654 4.95998 4.96560 4.97347 5.00285 5.03435 5.31468 5.33336 5.36429 5.40154 5.43731 5.58378 5.61951 5.64155 5.64947 5.75163 6.28839 6.31337 6.36097 6.36289 6.41971 6.44367 6.49644 6.61360 6.65924 14.52826 49.83497 49.86052 49.86783 49.91937 49.93440 66.81982 66.82593 66.84489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.481844 -0.707417 0.288601 -0.615521 0.279295 0.413144 0.306505 -0.838246 0.562858 -0.556721 0.285550 0.278448 -0.611731 0.376860 0.271300 0.862781 -0.328308 -0.395649 -0.353592 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F -0.005672 -0.029721 0.206455 0.007277 0.036429 0.862781 -0.328308 -0.395649 -0.353592 -0.00000 -4.25920618e-01 2.31157117e-01 8.34857742e-01 6.30530702e+01 4.96176592e-01 5.66900944e+01 -1.84847390e+00 -4.80359807e-01 5.17439332e+01 -1.9247 -1.6408 -0.0006 -0.0002 0.0004 4.0022 29.1981 48.8026 60.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1964 48.8020 60.9908 68.3654 80.4653 112.3840 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0672325 8.43E-10 1.386E-5 0.138702 0.1546056 -706.9126269 -706.9116827 -706.971794 4.3382058,2.7377267,-7.0759325,0.9792614,-2.808139,-4.9467763 C01 [X(B1F3H10O5)] -0.5340137 0.7625011 0.2554424 0.8593232 -0.3059602 0.1957083 -0.2963451 0.4111744 -0.1349687 0.147446 -0.1230402 0.3490138 -0.6987981 0.005036 -0.2762937 -0.0802249 -0.995542 0.0547435 -0.2994482 0.0549575 -0.8073415 0.213107 -0.0238239 0.0094498 0.0347721 0.3278494 0.0274176 -0.0100843 0.0282739 0.3021478 -0.67922 0.0621664 0.1081943 0.0726509 -0.5141718 0.0678627 0.1117259 0.0993003 -0.7977002 0.2517851 -0.080016 0.0026847 -0.0557179 0.2387595 0.0201193 -0.0309489 -0.0126482 0.3441943 0.2402553 -0.0965 0.0457447 -0.0859946 1.0112626 -0.2903295 0.0532997 -0.2606222 0.4002267 0.2904828 -0.0654999 0.0570724 -0.0788165 0.3175259 -0.1307216 0.0385478 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-0.5179921 0.1143884 0.143109 0.1810245 -1.1046107 -0.7708335 -0.0303014 -0.3399808 -0.041505 -0.5601782 -0.0776839 -0.3286109 -0.0408366 -0.800972 59.7770223|-0.9076804|56.1862037|4.2096625|-3.5004406|55.5238718 0.000001826 -0.000015574 0.000019056 -0.000007288 0.000054591 -0.000014684 0.000017270 -0.000000385 0.000012542 0.000007343 0.000032970 -0.000002516 0.000004088 -0.000015317 -0.000005626 -0.000004206 -0.000043757 -0.000000734 -0.000014419 -0.000004582 0.000006682 0.000007431 -0.000005553 -0.000009757 -0.000009807 -0.000003567 0.000001985 -0.000005230 0.000029436 -0.000015610 0.000010917 -0.000014670 0.000003395 -0.000004663 -0.000001750 0.000003387 0.000010953 0.000005846 -0.000000901 -0.000005318 -0.000005647 0.000013798 -0.000003267 0.000000797 -0.000005848 -0.000014420 -0.000014711 -0.000012467 0.000009464 0.000000259 0.000004973 -0.000001185 -0.000003513 0.000000990 0.000000512 0.000005128 0.000001335 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7861;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7862;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF49 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 562.8023454322 19 19 19 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) -0.0180304109 0.000000 3.099430 0.000000 3.681995 0.961884 0.000000 5.037636 4.131308 4.985159 0.000000 5.785411 5.067239 5.911461 0.961366 0.000000 3.663627 1.001252 1.581897 3.477945 4.377319 0.000000 4.250571 3.913652 4.833970 0.971198 1.548057 3.419323 0.000000 0.991499 2.525732 3.129187 4.523314 5.281588 2.924942 3.809741 0.000000 1.691613 1.500007 2.143784 4.238634 5.097912 2.018436 3.696216 1.029119 0.000000 1.706287 4.706903 5.284870 6.089641 6.724059 5.294667 5.199534 2.636884 3.378307 0.000000 2.053069 5.101376 5.731191 6.013772 6.547115 5.548353 5.075314 2.762682 3.671820 0.968760 0.000000 2.345079 5.064920 5.710472 6.071338 6.674479 5.641392 5.188316 3.267437 3.876441 0.962886 1.543831 0.000000 4.676119 2.628529 3.117991 2.751973 3.445712 1.642854 2.968952 3.814302 3.200564 6.245777 6.276689 6.585069 0.000000 4.838886 3.082433 3.741778 1.812964 2.503898 2.168083 2.205342 4.076031 3.545149 6.268397 6.268416 6.482423 0.979670 0.000000 4.404069 2.942216 3.446672 2.998012 3.582292 2.093702 2.996826 3.473162 3.083462 5.948955 5.854941 6.379359 0.967334 1.531446 0.000000 2.096379 3.433695 4.184140 3.791073 4.348448 3.407451 2.973806 1.538300 2.199744 3.185610 2.864391 3.684210 3.632438 3.672116 3.069505 0.000000 3.205208 3.520541 4.142738 3.718630 4.201338 3.181056 3.148128 2.352749 2.661769 4.491773 4.157225 5.049870 2.918638 3.141871 2.102885 1.383682 0.000000 2.670127 3.621089 4.534055 2.785959 3.318460 3.499534 1.847233 2.384403 2.717169 3.484891 3.262885 3.618641 3.607887 3.283209 3.303665 1.411683 2.304476 0.000000 2.468867 4.671824 5.353693 4.916759 5.329118 4.753702 4.023492 2.335333 3.275821 2.853523 2.162663 3.431455 4.975238 4.999289 4.322984 1.386670 2.327283 2.297240 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7988,1.0184,.3514;1.0183,2.3091,.4216;1.1572,3.1966,.0777;2.4916,-1.4552,1.2742;2.8154,-2.3593,1.2298;1.784,1.7446,.1094;1.529,-1.5014,1.1536;-1.0123,.9655,-.25;-.2248,1.558,.0465;-3.2774,.4766,1.0083;-3.3561,-.3153,.4559;-3.3219,.1715,1.9205;2.7741,.6014,-.5324;2.9003,-.114,.1249;2.2314,.1893,-1.219;-.6857,-.5048,-.5626;.276,-.5063,-1.5575;-.1927,-1.0977,.6199;-1.888,-1.0897,-.9304; 1.4311569 0.7344581 0.6497869 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067232541451 -707.067232541 1 7.049440158522e+02 -2.804074786547e+03 8.292792231321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT32.900S Fri Apr 21 22:32:29 2023 -24.65784 -24.65559 -24.65369 -19.18818 -19.17250 -19.15291 -19.14071 -19.13073 -6.87963 -1.21530 -1.17284 -1.17010 -1.08775 -1.06027 -1.04321 -1.03190 -1.01532 -0.61988 -0.60216 -0.57953 -0.56528 -0.56109 -0.54468 -0.53119 -0.51858 -0.50909 -0.45748 -0.43992 -0.43524 -0.42859 -0.42291 -0.41314 -0.40677 -0.40037 -0.38606 -0.38145 -0.37837 -0.36402 -0.35323 -0.33348 -0.32798 -0.02110 0.00092 0.01586 0.03747 0.05973 0.06890 0.07778 0.09139 0.10426 0.12051 0.13335 0.13938 0.14295 0.14735 0.15202 0.15623 0.15996 0.17215 0.17944 0.18454 0.18825 0.19857 0.20942 0.22582 0.22774 0.23149 0.24326 0.24900 0.25383 0.26077 0.27473 0.28275 0.28868 0.29865 0.30207 0.30356 0.32758 0.33514 0.34157 0.34733 0.35401 0.36696 0.37411 0.38125 0.40859 0.43472 0.46097 0.47249 0.47622 0.49163 0.49506 0.49786 0.50992 0.52195 0.53374 0.55196 0.56021 0.56737 0.60326 0.61869 0.62558 0.63750 0.67118 0.74045 0.90111 0.91440 0.93459 0.94831 0.95911 0.97163 0.98088 0.98891 0.99705 0.99955 1.01803 1.03286 1.06188 1.07147 1.09618 1.10476 1.13425 1.21099 1.25068 1.25371 1.25583 1.27335 1.28180 1.30571 1.31488 1.31628 1.34583 1.35358 1.36889 1.38030 1.38131 1.39021 1.39934 1.42141 1.43044 1.43705 1.44580 1.45690 1.48637 1.51597 1.51863 1.54979 1.57262 1.58759 1.62014 1.62218 1.67520 1.68331 1.71825 1.73855 1.76698 1.79193 1.87887 1.94967 1.95459 1.97819 2.00633 2.02392 2.03582 2.05792 2.08233 2.11521 2.20271 2.22398 2.25877 2.26359 2.29754 2.35455 2.38552 2.39583 2.46611 2.50624 2.51620 2.60351 2.64124 2.66670 2.69704 2.74505 2.76565 2.83682 3.06791 3.07415 3.09759 3.11486 3.12090 3.14101 3.16501 3.19552 3.22955 3.24678 3.27670 3.28951 3.30609 3.33807 3.41971 3.61490 3.65988 3.69220 3.70554 3.76255 3.77948 3.78981 3.79444 3.81396 3.81887 3.82829 3.85251 3.86264 3.87494 3.88857 3.90211 3.91372 3.95741 3.97860 4.07231 4.24461 4.26191 4.37306 4.63802 4.65654 4.95998 4.96560 4.97347 5.00285 5.03435 5.31468 5.33336 5.36429 5.40154 5.43731 5.58378 5.61951 5.64155 5.64947 5.75163 6.28839 6.31337 6.36097 6.36289 6.41971 6.44367 6.49644 6.61360 6.65924 14.52826 49.83497 49.86052 49.86783 49.91937 49.93440 66.81982 66.82594 66.84489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.481844 -0.707417 0.288601 -0.615521 0.279295 0.413144 0.306505 -0.838246 0.562858 -0.556721 0.285550 0.278448 -0.611731 0.376860 0.271300 0.862781 -0.328308 -0.395649 -0.353591 -0.00000 -1.0826 0.5875 2.1220 2.4536 -53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702 -2.4560 7.6652 -5.2092 -2.6680 -7.5621 -4.3702 -29.0792 11.1481 6.1880 28.2442 -32.2890 19.8286 -17.9436 -2.4595 2.2548 -0.2595 -1304.9415 -345.5347 -297.8553 -2.6628 -30.2234 -11.0135 -34.7533 -57.0391 -1.3827 -253.3976 -232.7763 -142.3975 -21.5370 12.1881 -4.3522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0672325 RMSD=1.194e-09 Dipole=-0.5340137,0.762501,0.2554422 Quadrupole=4.3382064,2.7377256,-7.0759321,0.9792617,-2.8081388,-4.9467755 PG=C01 [X(B1F3H10O5)] 0 -0.6120136829 1.6374840404 -1.1458091301 0 1.8977619111 1.6806351727 0.6723294584 0 2.6930807288 2.1454144754 0.3954387808 0 0.1086151604 -1.3348715598 2.8571367445 0 -0.2178516057 -2.1772317972 3.1858827961 0 2.1850209326 0.8078684269 1.0701553482 0 -0.4613244952 -1.0918424661 2.1092525519 0 0.1412609794 1.0066397462 -1.0128284809 0 0.8483238189 1.3423287187 -0.344651431 0 -2.1865335409 2.0789477817 -1.6330588371 0 -2.4471563183 1.2043294842 -1.9580413569 0 -2.8467484283 2.3282799459 -0.9780022579 0 2.4215240451 -0.7656784815 1.4787953997 0 1.7429565526 -1.0283717758 2.1347617305 0 2.1681159171 -1.2491230726 0.6801711256 0 -0.3967640752 -0.4165649509 -0.786149735 0 0.689856168 -1.2727101953 -0.8152607211 0 -1.0290270377 -0.4424639052 0.4757620808 0 -1.3231864828 -0.6360507952 -1.794327094 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7862;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF49 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 562.8023454322 19 19 19 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) -0.0180304109 0.000000 3.099430 0.000000 3.681995 0.961884 0.000000 5.037636 4.131308 4.985159 0.000000 5.785411 5.067239 5.911461 0.961366 0.000000 3.663627 1.001252 1.581897 3.477945 4.377319 0.000000 4.250571 3.913652 4.833970 0.971198 1.548057 3.419323 0.000000 0.991499 2.525732 3.129187 4.523314 5.281588 2.924942 3.809741 0.000000 1.691613 1.500007 2.143784 4.238634 5.097912 2.018436 3.696216 1.029119 0.000000 1.706287 4.706903 5.284870 6.089641 6.724059 5.294667 5.199534 2.636884 3.378307 0.000000 2.053069 5.101376 5.731191 6.013772 6.547115 5.548353 5.075314 2.762682 3.671820 0.968760 0.000000 2.345079 5.064920 5.710472 6.071338 6.674479 5.641392 5.188316 3.267437 3.876441 0.962886 1.543831 0.000000 4.676119 2.628529 3.117991 2.751973 3.445712 1.642854 2.968952 3.814302 3.200564 6.245777 6.276689 6.585069 0.000000 4.838886 3.082433 3.741778 1.812964 2.503898 2.168083 2.205342 4.076031 3.545149 6.268397 6.268416 6.482423 0.979670 0.000000 4.404069 2.942216 3.446672 2.998012 3.582292 2.093702 2.996826 3.473162 3.083462 5.948955 5.854941 6.379359 0.967334 1.531446 0.000000 2.096379 3.433695 4.184140 3.791073 4.348448 3.407451 2.973806 1.538300 2.199744 3.185610 2.864391 3.684210 3.632438 3.672116 3.069505 0.000000 3.205208 3.520541 4.142738 3.718630 4.201338 3.181056 3.148128 2.352749 2.661769 4.491773 4.157225 5.049870 2.918638 3.141871 2.102885 1.383682 0.000000 2.670127 3.621089 4.534055 2.785959 3.318460 3.499534 1.847233 2.384403 2.717169 3.484891 3.262885 3.618641 3.607887 3.283209 3.303665 1.411683 2.304476 0.000000 2.468867 4.671824 5.353693 4.916759 5.329118 4.753702 4.023492 2.335333 3.275821 2.853523 2.162663 3.431455 4.975238 4.999289 4.322984 1.386670 2.327283 2.297240 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7988,1.0184,.3514;1.0183,2.3091,.4216;1.1572,3.1966,.0777;2.4916,-1.4552,1.2742;2.8154,-2.3593,1.2298;1.784,1.7446,.1094;1.529,-1.5014,1.1536;-1.0123,.9655,-.25;-.2248,1.558,.0465;-3.2774,.4766,1.0083;-3.3561,-.3153,.4559;-3.3219,.1715,1.9205;2.7741,.6014,-.5324;2.9003,-.114,.1249;2.2314,.1893,-1.219;-.6857,-.5048,-.5626;.276,-.5063,-1.5575;-.1927,-1.0977,.6199;-1.888,-1.0897,-.9304; 1.4311569 0.7344581 0.6497869 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= 258 RedAO= T EigKep= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067232541451 -707.067232541 1 7.049440158522e+02 -2.804074786547e+03 8.292792231321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.6852 161.33 0.0469 0.000 41 42 0.64225 41 43 -0.27980 -706.784808434 2 Singlet-A 7.7487 160.01 0.0270 0.000 40 42 0.59401 40 43 -0.31366 40 44 0.17776 3 Singlet-A 8.0998 153.07 0.0895 0.000 38 42 0.44947 38 43 0.17868 39 42 0.48522 4 Singlet-A 8.1911 151.37 0.0245 0.000 40 42 -0.15818 40 43 -0.15551 40 44 0.14255 41 42 0.27238 41 43 0.58299 5 Singlet-A 8.2477 150.33 0.0222 0.000 38 42 0.36009 39 42 -0.27501 39 43 0.19386 39 44 0.10624 40 42 0.22438 40 43 0.32571 40 44 -0.19395 41 43 0.17318 6 Singlet-A 8.2626 150.06 0.0120 0.000 38 42 -0.28305 39 42 0.30131 39 43 -0.17815 39 44 -0.13530 40 42 0.26291 40 43 0.35937 40 44 -0.12280 41 43 0.17563 41 44 0.12314 7 Singlet-A 8.5826 144.46 0.0058 0.000 39 42 -0.11100 40 43 -0.10664 40 44 0.11064 41 44 0.66607 8 Singlet-A 8.6998 142.51 0.0084 0.000 37 42 0.13960 38 42 0.10314 39 42 -0.13186 39 43 -0.18342 40 43 0.32153 40 44 0.51933 9 Singlet-A 8.7775 141.25 0.0004 0.000 37 42 0.43720 38 42 0.17568 39 42 -0.13067 39 43 -0.35473 39 44 -0.17026 40 43 -0.12818 40 44 -0.26073 10 Singlet-A 8.8581 139.97 0.0216 0.000 37 42 0.50046 38 43 -0.14004 39 42 0.19884 39 43 0.36701 39 44 0.17696 11 Singlet-A 8.9870 137.96 0.0057 0.000 36 42 0.68864 12 Singlet-A 9.1867 134.96 0.0083 0.000 35 42 0.60358 35 43 -0.18493 39 44 0.11003 41 45 0.19857 13 Singlet-A 9.2263 134.38 0.0044 0.000 38 42 -0.11892 38 43 0.40781 38 44 0.11676 39 43 0.29586 39 44 -0.37210 41 45 0.17549 14 Singlet-A 9.2593 133.90 0.0006 0.000 35 42 -0.22037 38 43 -0.23341 41 45 0.57010 41 46 0.16544 15 Singlet-A 9.2702 133.75 0.0011 0.000 38 42 -0.10494 38 43 0.42600 39 43 -0.18717 39 44 0.44560 41 45 0.18145 16 Singlet-A 9.4779 130.81 0.0042 0.000 34 42 0.15397 40 45 0.64528 40 47 -0.12347 17 Singlet-A 9.5270 130.14 0.0112 0.000 34 42 0.63167 35 43 0.17891 40 45 -0.16854 18 Singlet-A 9.5556 129.75 0.0029 0.000 33 42 -0.11993 37 43 0.67220 19 Singlet-A 9.6045 129.09 0.0372 0.000 33 42 0.45672 35 43 -0.24575 36 43 -0.41217 38 44 -0.13208 20 Singlet-A 9.6582 128.37 0.0107 0.000 33 42 0.28308 34 42 0.13701 35 43 -0.13031 36 43 0.52134 37 44 -0.13784 38 44 -0.23644 PT2098.900S Fri Apr 21 22:36:52 2023 -24.65784 -24.65559 -24.65369 -19.18818 -19.17250 -19.15291 -19.14071 -19.13073 -6.87963 -1.21530 -1.17284 -1.17010 -1.08775 -1.06027 -1.04321 -1.03190 -1.01532 -0.61988 -0.60216 -0.57953 -0.56528 -0.56109 -0.54468 -0.53119 -0.51858 -0.50909 -0.45748 -0.43992 -0.43524 -0.42859 -0.42291 -0.41314 -0.40677 -0.40037 -0.38606 -0.38145 -0.37837 -0.36402 -0.35323 -0.33348 -0.32798 -0.02110 0.00092 0.01586 0.03747 0.05973 0.06890 0.07778 0.09139 0.10426 0.12051 0.13335 0.13938 0.14295 0.14735 0.15202 0.15623 0.15996 0.17215 0.17944 0.18454 0.18825 0.19857 0.20942 0.22582 0.22774 0.23149 0.24326 0.24900 0.25383 0.26077 0.27473 0.28275 0.28868 0.29865 0.30207 0.30356 0.32758 0.33514 0.34157 0.34733 0.35401 0.36696 0.37411 0.38125 0.40859 0.43472 0.46097 0.47249 0.47622 0.49163 0.49506 0.49786 0.50992 0.52195 0.53374 0.55196 0.56021 0.56737 0.60326 0.61869 0.62558 0.63750 0.67118 0.74045 0.90111 0.91440 0.93459 0.94831 0.95911 0.97163 0.98088 0.98891 0.99705 0.99955 1.01803 1.03286 1.06188 1.07147 1.09618 1.10476 1.13425 1.21099 1.25068 1.25371 1.25583 1.27335 1.28180 1.30571 1.31488 1.31628 1.34583 1.35358 1.36889 1.38030 1.38131 1.39021 1.39934 1.42141 1.43044 1.43705 1.44580 1.45690 1.48637 1.51597 1.51863 1.54979 1.57262 1.58759 1.62014 1.62218 1.67520 1.68331 1.71825 1.73855 1.76698 1.79193 1.87887 1.94967 1.95459 1.97819 2.00633 2.02392 2.03582 2.05792 2.08233 2.11521 2.20271 2.22398 2.25877 2.26359 2.29754 2.35455 2.38552 2.39583 2.46611 2.50624 2.51620 2.60351 2.64124 2.66670 2.69704 2.74505 2.76565 2.83682 3.06791 3.07415 3.09759 3.11486 3.12090 3.14101 3.16501 3.19552 3.22955 3.24678 3.27670 3.28951 3.30609 3.33807 3.41971 3.61490 3.65988 3.69220 3.70554 3.76255 3.77948 3.78981 3.79444 3.81396 3.81887 3.82829 3.85251 3.86264 3.87494 3.88857 3.90211 3.91372 3.95741 3.97860 4.07231 4.24461 4.26191 4.37306 4.63802 4.65654 4.95998 4.96560 4.97347 5.00285 5.03435 5.31468 5.33336 5.36429 5.40154 5.43731 5.58378 5.61951 5.64155 5.64947 5.75163 6.28839 6.31337 6.36097 6.36289 6.41971 6.44367 6.49644 6.61360 6.65924 14.52826 49.83497 49.86052 49.86783 49.91937 49.93440 66.81982 66.82594 66.84489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.481844 -0.707417 0.288601 -0.615521 0.279295 0.413144 0.306505 -0.838246 0.562858 -0.556721 0.285550 0.278448 -0.611731 0.376860 0.271300 0.862781 -0.328308 -0.395649 -0.353591 -0.00000 -1.0826 0.5875 2.1220 2.4536 -53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702 -2.4560 7.6652 -5.2092 -2.6680 -7.5621 -4.3702 -29.0792 11.1481 6.1880 28.2442 -32.2890 19.8286 -17.9436 -2.4595 2.2548 -0.2595 -1304.9415 -345.5347 -297.8553 -2.6628 -30.2234 -11.0135 -34.7533 -57.0391 -1.3827 -253.3976 -232.7763 -142.3975 -21.5370 12.1881 -4.3522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0672325 RMSD=1.194e-09 PG=C01 [X(B1F3H10O5)] 0 -0.6120136829 1.6374840404 -1.1458091301 0 1.8977619111 1.6806351727 0.6723294584 0 2.6930807288 2.1454144754 0.3954387808 0 0.1086151604 -1.3348715598 2.8571367445 0 -0.2178516057 -2.1772317972 3.1858827961 0 2.1850209326 0.8078684269 1.0701553482 0 -0.4613244952 -1.0918424661 2.1092525519 0 0.1412609794 1.0066397462 -1.0128284809 0 0.8483238189 1.3423287187 -0.344651431 0 -2.1865335409 2.0789477817 -1.6330588371 0 -2.4471563183 1.2043294842 -1.9580413569 0 -2.8467484283 2.3282799459 -0.9780022579 0 2.4215240451 -0.7656784815 1.4787953997 0 1.7429565526 -1.0283717758 2.1347617305 0 2.1681159171 -1.2491230726 0.6801711256 0 -0.3967640752 -0.4165649509 -0.786149735 0 0.689856168 -1.2727101953 -0.8152607211 0 -1.0290270377 -0.4424639052 0.4757620808 0 -1.3231864828 -0.6360507952 -1.794327094 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.612,1.6375,-1.1458;1.8978,1.6806,.6723;2.6931,2.1454,.3954;.1086,-1.3349,2.8571;-.2179,-2.1772,3.1859;2.185,.8079,1.0702;-.4613,-1.0918,2.1093;.1413,1.0066,-1.0128;.8483,1.3423,-.3447;-2.1865,2.0789,-1.6331;-2.4472,1.2043,-1.958;-2.8467,2.3283,-.978;2.4215,-.7657,1.4788;1.743,-1.0284,2.1348;2.1681,-1.2491,.6802;-.3968,-.4166,-.7862;.6899,-1.2727,-.8153;-1.029,-.4425,.4758;-1.3232,-.6361,-1.7943; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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 5H2O-BF3/ CONF49 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 562.8023454322 19 19 19 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) -0.0180304109 0.000000 3.099430 0.000000 3.681995 0.961884 0.000000 5.037636 4.131308 4.985159 0.000000 5.785411 5.067239 5.911461 0.961366 0.000000 3.663627 1.001252 1.581897 3.477945 4.377319 0.000000 4.250571 3.913652 4.833970 0.971198 1.548057 3.419323 0.000000 0.991499 2.525732 3.129187 4.523314 5.281588 2.924942 3.809741 0.000000 1.691613 1.500007 2.143784 4.238634 5.097912 2.018436 3.696216 1.029119 0.000000 1.706287 4.706903 5.284870 6.089641 6.724059 5.294667 5.199534 2.636884 3.378307 0.000000 2.053069 5.101376 5.731191 6.013772 6.547115 5.548353 5.075314 2.762682 3.671820 0.968760 0.000000 2.345079 5.064920 5.710472 6.071338 6.674479 5.641392 5.188316 3.267437 3.876441 0.962886 1.543831 0.000000 4.676119 2.628529 3.117991 2.751973 3.445712 1.642854 2.968952 3.814302 3.200564 6.245777 6.276689 6.585069 0.000000 4.838886 3.082433 3.741778 1.812964 2.503898 2.168083 2.205342 4.076031 3.545149 6.268397 6.268416 6.482423 0.979670 0.000000 4.404069 2.942216 3.446672 2.998012 3.582292 2.093702 2.996826 3.473162 3.083462 5.948955 5.854941 6.379359 0.967334 1.531446 0.000000 2.096379 3.433695 4.184140 3.791073 4.348448 3.407451 2.973806 1.538300 2.199744 3.185610 2.864391 3.684210 3.632438 3.672116 3.069505 0.000000 3.205208 3.520541 4.142738 3.718630 4.201338 3.181056 3.148128 2.352749 2.661769 4.491773 4.157225 5.049870 2.918638 3.141871 2.102885 1.383682 0.000000 2.670127 3.621089 4.534055 2.785959 3.318460 3.499534 1.847233 2.384403 2.717169 3.484891 3.262885 3.618641 3.607887 3.283209 3.303665 1.411683 2.304476 0.000000 2.468867 4.671824 5.353693 4.916759 5.329118 4.753702 4.023492 2.335333 3.275821 2.853523 2.162663 3.431455 4.975238 4.999289 4.322984 1.386670 2.327283 2.297240 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.7988,1.0184,.3514;1.0183,2.3091,.4216;1.1572,3.1966,.0777;2.4916,-1.4552,1.2742;2.8154,-2.3593,1.2298;1.784,1.7446,.1094;1.529,-1.5014,1.1536;-1.0123,.9655,-.25;-.2248,1.558,.0465;-3.2774,.4766,1.0083;-3.3561,-.3153,.4559;-3.3219,.1715,1.9205;2.7741,.6014,-.5324;2.9003,-.114,.1249;2.2314,.1893,-1.219;-.6857,-.5048,-.5626;.276,-.5063,-1.5575;-.1927,-1.0977,.6199;-1.888,-1.0897,-.9304; 1.4311569 0.7344581 0.6497869 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= 441 RedAO= T EigKep= 5.12D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071196036854 -707.106722731359 -0.035526694505 -707.106911235894 -0.000188504535 -707.107180085149 -0.000268849256 -707.107197176778 -0.000017091628 -707.107198237345 -0.000001060567 -707.107198310219 -0.000000072874 -707.107198321255 -0.000000011035 -707.107198321327 -0.000000000073 -707.107198321431 -0.000000000103 -707.107198321 10 7.048247157617e+02 -2.804262412264e+03 8.295461831594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT971.600S Fri Apr 21 22:38:54 2023 -24.65408 -24.65222 -24.65086 -19.18477 -19.17121 -19.15176 -19.13916 -19.12971 -6.86759 -1.20984 -1.16811 -1.16538 -1.08397 -1.05741 -1.04068 -1.02896 -1.01276 -0.61598 -0.59732 -0.57664 -0.56270 -0.55763 -0.54123 -0.52785 -0.51415 -0.50496 -0.45592 -0.43914 -0.43285 -0.42603 -0.42139 -0.41150 -0.40507 -0.39827 -0.38530 -0.37943 -0.37679 -0.36319 -0.35253 -0.33253 -0.32762 -0.02071 0.00105 0.01501 0.03704 0.05884 0.06732 0.07721 0.09050 0.10214 0.11829 0.13022 0.13615 0.14089 0.14601 0.15078 0.15346 0.15611 0.17142 0.17685 0.18065 0.18358 0.19520 0.20573 0.21855 0.22354 0.22502 0.23798 0.24315 0.24485 0.25538 0.26885 0.27425 0.27890 0.29040 0.29259 0.29934 0.31307 0.32339 0.32693 0.33691 0.34381 0.35876 0.36730 0.37181 0.39040 0.40892 0.41989 0.42982 0.44468 0.45370 0.46112 0.47016 0.47492 0.48118 0.49300 0.50193 0.50991 0.52439 0.52647 0.54583 0.56356 0.57122 0.57837 0.60531 0.60987 0.61810 0.63988 0.64714 0.65156 0.67862 0.69348 0.69964 0.71678 0.72739 0.74592 0.75802 0.78877 0.78934 0.80730 0.81680 0.82829 0.84247 0.85036 0.86076 0.87456 0.88986 0.90707 0.91262 0.93526 0.93779 0.95281 0.97232 0.98953 0.99798 1.00902 1.01508 1.02242 1.02710 1.05096 1.06143 1.06810 1.07607 1.08857 1.09639 1.10074 1.12171 1.13742 1.14327 1.14689 1.15380 1.18001 1.18968 1.19972 1.20798 1.22362 1.23272 1.25312 1.25905 1.27104 1.27932 1.28200 1.30064 1.31300 1.31806 1.33628 1.34038 1.35890 1.37519 1.38446 1.40263 1.40974 1.41217 1.41799 1.43236 1.44142 1.46057 1.46527 1.48383 1.50421 1.51590 1.52591 1.54665 1.55762 1.58331 1.59406 1.60737 1.61497 1.62629 1.63497 1.64896 1.66368 1.68600 1.70942 1.72016 1.73501 1.74310 1.78600 1.80333 1.82657 1.84164 1.88421 1.90616 1.94221 1.94971 2.00909 2.02235 2.06079 2.10238 2.15326 2.17992 2.22502 2.25469 2.26918 2.31665 2.32540 2.36342 2.50951 2.55005 2.59403 2.61292 2.66110 2.70969 2.72946 2.73030 2.73775 2.75850 2.78656 2.80613 2.82231 2.87586 2.90111 2.96332 2.98341 3.09270 3.10011 3.14175 3.15290 3.18802 3.21412 3.24773 3.28045 3.31124 3.32519 3.32540 3.33931 3.35246 3.35686 3.37537 3.38858 3.41209 3.42140 3.45607 3.46562 3.48550 3.49727 3.50514 3.55862 3.57127 3.61466 3.65049 3.65953 3.71307 3.77533 3.79018 3.84561 3.93593 3.99361 4.00775 4.01360 4.10063 4.10740 4.12033 4.13391 4.17939 4.20993 4.23479 4.24194 4.26804 4.32104 4.32433 4.44142 4.54747 4.61078 4.61733 4.63191 4.65049 4.65600 4.67305 4.69020 4.69516 4.71006 4.72036 4.74755 4.75578 4.76634 4.78817 4.81878 4.82215 4.83728 4.85652 4.90198 4.93455 4.95208 4.95826 4.97411 5.01794 5.04203 5.05009 5.05596 5.08043 5.09915 5.10756 5.11960 5.12444 5.14513 5.16622 5.17758 5.20161 5.22269 5.23597 5.26897 5.27753 5.28409 5.31070 5.33397 5.34114 5.36686 5.38842 5.39756 5.43489 5.44619 5.46739 5.47940 5.50740 5.55349 5.56000 5.57447 5.57933 5.59243 5.62632 5.64888 5.67560 5.71816 5.72449 5.74940 5.76157 5.77590 5.78182 5.85242 5.89820 6.08089 6.39668 6.44259 6.47015 6.52731 6.54061 6.57053 6.63993 6.64200 6.64673 6.65280 6.66856 6.70023 6.71250 6.75308 6.76381 6.77982 6.87356 6.89917 6.90559 6.92329 6.94538 6.97191 6.99019 6.99311 7.00720 7.04696 7.05169 7.06386 7.10598 7.13747 7.18658 7.24262 7.31756 7.35154 7.43740 7.45584 7.48448 7.63190 8.00713 8.02923 14.33250 14.34490 14.35758 14.37028 14.38424 14.38964 14.40660 14.41049 14.42250 14.43103 14.43776 14.45212 14.46859 14.47830 14.58185 14.64425 14.64892 14.66250 14.67694 14.79059 14.93166 15.01062 15.03629 15.07080 15.08227 16.00892 19.32880 19.33642 19.35941 19.36271 19.38551 19.38721 19.39808 19.43193 19.44495 19.45924 19.49769 19.55378 19.59915 19.60163 19.63593 49.96475 49.99649 50.00702 50.04076 50.07767 66.99280 67.06640 67.07919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.459644 -0.735695 0.240749 -0.630202 0.239115 0.480469 0.368606 -0.981190 0.619443 -0.541930 0.304962 0.231857 -0.639690 0.376254 0.280248 1.175442 -0.363056 -0.430654 -0.454371 -0.00000 -1.0267 0.7633 2.1227 2.4785 -52.5779 -43.4513 -55.7585 -2.6766 -7.1654 -4.0667 -1.9820 7.1446 -5.1626 -2.6766 -7.1654 -4.0667 -27.0295 11.3985 6.1001 27.0545 -29.8416 19.7933 -17.1557 -2.1653 2.1981 -0.7118 -1287.6132 -348.3080 -295.9243 -5.7139 -27.6496 -10.4744 -32.7318 -54.9889 -0.6197 -251.8579 -230.8875 -141.6746 -20.8374 11.6104 -4.3206 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071983 RMSD=2.223e-09 Dipole=-0.4783386,0.8087472,0.2606484 Quadrupole=4.0207146,2.6333598,-6.6540744,0.8383227,-2.492302,-4.8413092 PG=C01 [X(B1F3H10O5)] 0 -0.6120136829 1.6374840404 -1.1458091301 0 1.8977619111 1.6806351727 0.6723294584 0 2.6930807288 2.1454144754 0.3954387808 0 0.1086151604 -1.3348715598 2.8571367445 0 -0.2178516057 -2.1772317972 3.1858827961 0 2.1850209326 0.8078684269 1.0701553482 0 -0.4613244952 -1.0918424661 2.1092525519 0 0.1412609794 1.0066397462 -1.0128284809 0 0.8483238189 1.3423287187 -0.344651431 0 -2.1865335409 2.0789477817 -1.6330588371 0 -2.4471563183 1.2043294842 -1.9580413569 0 -2.8467484283 2.3282799459 -0.9780022579 0 2.4215240451 -0.7656784815 1.4787953997 0 1.7429565526 -1.0283717758 2.1347617305 0 2.1681159171 -1.2491230726 0.6801711256 0 -0.3967640752 -0.4165649509 -0.786149735 0 0.689856168 -1.2727101953 -0.8152607211 0 -1.0290270377 -0.4424639052 0.4757620808 0 -1.3231864828 -0.6360507952 -1.794327094