Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF40 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2641,-1.2385,-.6775;-2.4893,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6983,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0044;1.7376,-1.8549,-.5911;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0355,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2788;-.1048,1.9992,-1.2739;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228817/Gau-8059.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228817/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #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 basicity/ CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9996 0.9614 1.7502 1.7767 1.6175 1.0916 1.3265 0.969 0.9833 0.9647 0.9646 1.0049 1.0071 1.5977 1.5941 0.9677 1.5666 0.9604 1.0071 0.9611 1.7322 0.9612 0.9848 0.9809 0.9611 1.7461 0.9614 0.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 6 1 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 1 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 3 6 23 6 23 23 17 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.4016 102.5188 102.2375 120.8115 121.0534 100.0178 162.5912 110.2047 110.1911 105.3729 110.9023 108.7546 107.5075 105.3136 113.5721 108.3713 120.7816 111.0338 110.3817 107.2897 105.667 120.5119 117.8004 112.6566 107.905 107.2125 105.4984 119.173 161.6875 116.6754 111.4432 107.7006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 17 22 13 1 9 9 9 17 22 13 2 4 10 12 21 27 28 2 4 10 12 21 27 28 7 15 19 25 19 25 15 7 15 19 25 19 25 15 4 1 5 5 2 2 7 4 1 5 5 2 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4433 175.1918 171.2652 168.7162 168.585 167.8338 180.4623 175.8582 187.458 175.6042 188.5114 172.8813 182.8329 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 6 6 23 23 2 3 23 2 3 6 10 10 12 12 1 1 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 24 27 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 6 6 6 23 23 23 15 15 15 15 17 17 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 23 23 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 16 28 16 28 18 21 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 1 1 12 26 12 26 -122.7616 123.7695 108.1145 -5.3544 6.6782 -106.7907 -51.1006 -170.3833 53.9524 52.8141 172.011 -52.4666 -84.798 47.3455 159.3771 -68.4794 172.3412 42.582 95.185 -32.756 -148.7627 83.2963 -89.7003 35.0411 153.1278 -82.1309 -45.0694 91.3031 68.6147 -155.0129 -91.9849 133.3504 146.5854 11.9207 -172.4669 -44.4814 93.3339 -134.4656 -146.6691 -14.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 633.8115331895 28 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= 312 RedAO= T EigKep= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00280 0.00284 0.00325 0.00437 0.00512 0.00625 0.00693 0.00866 0.01203 0.01450 0.01508 0.01792 0.01843 0.02215 0.02277 0.02380 0.02503 0.02718 0.03074 0.03115 0.03457 0.03668 0.04212 0.04330 0.04853 0.05149 0.05881 0.06056 0.06528 0.06618 0.06979 0.07545 0.07552 0.07710 0.08104 0.09035 0.09513 0.09869 0.10543 0.10875 0.11251 0.11865 0.11925 0.12223 0.12719 0.13428 0.14323 0.14708 0.16522 0.17153 0.17768 0.18168 0.20606 0.23616 0.31421 0.35722 0.38495 0.44630 0.47103 0.48270 0.48991 0.49436 0.50316 0.51533 0.52048 0.53767 0.54245 0.55048 0.55164 0.55232 0.55265 0.55442 0.55517 0.55883 0.56752 0.81474 1.91294 -1.10409938e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.88477 1.82212 3.38924 3.39946 3.13266 2.02735 2.60044 1.83671 1.86042 1.83187 1.83156 1.89611 1.89904 3.07691 3.06761 1.83726 3.08140 1.81796 1.88646 1.82239 3.34049 1.82263 1.86448 1.85945 1.82250 3.35469 1.82283 1.86425 1.88037 1.75694 1.75460 2.11945 2.12007 1.76832 2.78536 1.96160 1.96123 1.84340 1.93265 1.90494 1.88730 1.84109 2.08854 2.00174 2.21968 1.88960 1.94802 1.87191 1.89731 2.12051 2.08659 2.00017 1.88384 1.87205 1.89745 2.10933 2.77658 2.07180 1.98431 1.88242 2.87394 2.98296 3.08317 3.02153 2.92094 2.91489 2.81091 3.14608 3.06412 3.27928 3.04688 3.30691 2.98591 3.20979 -2.12425 2.14778 1.90531 -0.10585 0.12906 -1.88210 -0.87554 -2.94522 0.92462 0.88939 2.95754 -0.91264 -1.55723 0.84677 2.70314 -1.17604 3.09031 0.76800 1.66271 -0.64921 -2.57403 1.39724 -1.58864 0.67646 2.63480 -1.38329 -0.90582 1.60314 1.20116 -2.57307 -1.61842 2.22662 2.47479 0.03665 -3.10447 -0.79634 1.64299 -2.23729 -2.46201 -0.05911 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00014 0.00003 -0.00021 0.00033 0.00001 0.00000 -0.00001 0.00002 0.00008 0.00006 -0.00054 -0.00037 0.00002 0.00028 -0.00002 -0.00009 0.00000 0.00007 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00033 0.00011 -0.00001 -0.00001 -0.00032 0.00012 0.00005 -0.00023 -0.00005 -0.00002 0.00002 0.00003 -0.00017 0.00037 0.00037 0.00035 0.00001 0.00016 -0.00001 -0.00027 -0.00005 0.00003 -0.00003 -0.00002 -0.00005 0.00012 -0.00008 0.00010 0.00008 0.00000 -0.00000 -0.00036 -0.00008 0.00024 0.00005 -0.00003 -0.00016 -0.00042 0.00006 0.00013 0.00002 -0.00016 -0.00004 -0.00004 0.00007 0.00008 0.00033 -0.00013 0.00011 0.00018 0.00043 -0.00025 -0.00052 -0.00014 -0.00004 0.00005 -0.00033 -0.00074 -0.00001 -0.00076 -0.00003 -0.00013 0.00014 -0.00011 -0.00014 -0.00000 -0.00003 0.00018 0.00032 0.00016 0.00030 -0.00042 0.00032 -0.00015 0.00059 -0.00022 -0.00028 0.00015 0.00010 0.00028 0.00022 -0.00005 0.00015 -0.00009 0.00010 0.00002 -0.00000 -0.00008 0.00015 -0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00006 -0.00008 -0.00001 -0.00018 0.00000 0.00004 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00009 0.00000 -0.00000 0.00007 -0.00011 0.00002 0.00013 0.00013 -0.00029 0.00013 0.00005 -0.00020 -0.00001 0.00006 0.00021 -0.00001 0.00002 -0.00015 0.00004 0.00002 -0.00010 -0.00001 -0.00002 0.00007 0.00009 -0.00005 0.00029 0.00005 0.00004 -0.00010 0.00002 0.00011 0.00005 0.00013 0.00004 0.00013 -0.00013 -0.00017 0.00001 -0.00020 0.00020 0.00021 -0.00001 -0.00004 -0.00009 0.00026 0.00030 -0.00013 -0.00004 -0.00011 -0.00003 -0.00022 -0.00013 0.00008 0.00016 0.00031 0.00024 0.00024 -0.00039 -0.00022 -0.00022 0.00041 0.00024 0.00031 0.00014 0.00014 -0.00002 -0.00000 -0.00032 0.00025 -0.00007 0.00031 0.00046 0.00012 0.00028 -0.00009 -0.00019 -0.00009 -0.00018 0.00018 -0.00013 -0.00000 -0.00032 0.00014 0.00012 -0.00022 -0.00012 -0.00019 -0.00008 0.00002 0.00000 -0.00009 0.00001 -0.00002 -0.00018 0.00034 0.00001 0.00001 -0.00000 0.00002 0.00007 0.00006 -0.00048 -0.00044 0.00000 0.00010 -0.00002 -0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 0.00000 0.00008 0.00022 0.00013 0.00012 0.00013 -0.00061 0.00024 0.00010 -0.00044 -0.00006 0.00004 0.00023 0.00003 -0.00014 0.00022 0.00040 0.00037 -0.00009 0.00015 -0.00003 -0.00019 0.00004 -0.00002 0.00027 0.00003 -0.00001 0.00002 -0.00007 0.00020 0.00013 0.00013 0.00004 -0.00023 -0.00021 0.00008 0.00006 -0.00024 0.00004 -0.00021 0.00005 0.00009 -0.00008 0.00010 0.00026 -0.00016 0.00003 -0.00003 0.00030 -0.00035 -0.00002 0.00026 0.00059 0.00006 -0.00029 0.00010 -0.00044 -0.00017 -0.00055 -0.00033 0.00023 -0.00045 0.00012 0.00001 0.00012 -0.00011 -0.00046 0.00024 -0.00010 0.00049 0.00078 0.00028 0.00058 -0.00050 0.00013 -0.00023 0.00040 -0.00004 -0.00041 0.00015 -0.00021 0.00042 0.00034 -0.00027 0.00003 -0.00028 0.00002 1.88479 1.82212 3.38915 3.39947 3.13265 2.02717 2.60077 1.83673 1.86044 1.83187 1.83158 1.89618 1.89910 3.07643 3.06717 1.83727 3.08151 1.81794 1.88641 1.82240 3.34055 1.82263 1.86448 1.85945 1.82251 3.35476 1.82283 1.86425 1.88044 1.75716 1.75473 2.11957 2.12019 1.76771 2.78560 1.96170 1.96079 1.84334 1.93269 1.90516 1.88733 1.84095 2.08876 2.00215 2.22005 1.88952 1.94817 1.87189 1.89712 2.12055 2.08657 2.00043 1.88387 1.87204 1.89747 2.10927 2.77678 2.07193 1.98444 1.88246 2.87371 2.98275 3.08325 3.02159 2.92071 2.91493 2.81070 3.14612 3.06421 3.27920 3.04698 3.30717 2.98575 3.20981 -2.12428 2.14808 1.90496 -0.10587 0.12932 -1.88151 -0.87548 -2.94551 0.92472 0.88895 2.95737 -0.91319 -1.55757 0.84700 2.70269 -1.17593 3.09032 0.76812 1.66259 -0.64967 -2.57378 1.39714 -1.58815 0.67724 2.63508 -1.38271 -0.90632 1.60326 1.20093 -2.57267 -1.61846 2.22621 2.47495 0.03644 -3.10405 -0.79600 1.64272 -2.23726 -2.46230 -0.05909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.001303 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.251498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9974 0.9642 1.7935 1.7989 1.6577 1.0728 1.3761 0.9719 0.9845 0.9694 0.9692 1.0034 1.0049 1.6282 1.6233 0.9722 1.6306 0.962 0.9983 0.9644 1.7677 0.9645 0.9866 0.984 0.9644 1.7752 0.9646 0.9865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 6 1 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 1 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 3 6 23 6 23 23 17 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.7371 100.6651 100.5312 121.4354 121.471 101.3175 159.5894 112.3914 112.3702 105.6189 110.7325 109.1448 108.1344 105.487 119.6643 114.6914 127.1783 108.2662 111.6132 107.2528 108.708 121.4965 119.5529 114.6012 107.936 107.2605 108.7157 120.856 159.0862 118.7052 113.6924 107.855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 9 9 9 17 22 13 1 9 9 9 17 22 2 4 10 12 21 27 28 2 4 10 12 21 27 7 15 19 25 19 25 15 7 15 19 25 19 25 4 1 5 5 2 2 7 4 1 5 5 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9107 176.6525 173.1208 167.3578 167.0109 161.0534 180.2569 175.561 187.889 174.5734 189.4718 171.0801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 3 6 6 23 23 2 3 23 2 3 6 10 10 12 12 1 1 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 24 27 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 6 6 6 23 23 23 15 15 15 15 17 17 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 23 23 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 16 28 16 28 18 21 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 1 1 12 26 12 -121.7108 123.0585 109.166 -6.0647 7.3943 -107.8364 -50.1649 -168.7487 52.9769 50.9584 169.4547 -52.2903 -89.223 48.5161 154.8786 -67.3823 177.0615 44.003 95.2661 -37.197 -147.4808 80.056 -91.0224 38.7583 150.9629 -79.2565 -51.8995 91.8529 68.8216 -147.426 -92.7287 127.576 141.7952 2.1 -177.8728 -45.6267 94.1365 -128.1872 -141.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269495090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2641,-1.2385,-.6775;-2.4894,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6982,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0045;1.7376,-1.8549,-.5912;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0354,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2789;-.1048,1.9992,-1.274;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; 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0.8252680 0.6359211 0.6225912 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 4.28098465e-01 2.78255023e-01 2.74852157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002236747 -0.000043797 -0.000134386 -0.001469773 0.000324884 0.000115723 -0.002437647 -0.001604355 -0.000917488 -0.001289588 0.001211524 0.000550545 -0.002752146 -0.001252538 0.002196310 -0.002106108 -0.000819948 -0.001386986 -0.001139961 -0.001691286 -0.000955003 0.002343734 0.003114424 -0.002054138 -0.001317984 0.001321555 0.000025133 0.000832548 0.000649559 -0.000767534 0.001979357 0.000545154 0.003898422 0.000790983 -0.000179251 0.001347163 0.001798268 0.000205654 0.000047681 -0.002551779 0.000763179 -0.003167532 0.001758320 -0.000596922 -0.000347579 0.002927345 -0.000151579 0.000310336 0.003334222 0.001866432 -0.001126419 -0.000503574 -0.002875138 0.001742126 -0.001497037 0.002152337 -0.001829318 -0.000448508 0.000234661 0.003259568 -0.000058203 -0.002261770 0.000508013 0.003183024 0.000460356 0.002889069 -0.002479384 -0.001618511 0.000248025 -0.000046368 -0.000723949 -0.003253088 -0.001919052 -0.000173572 0.002499809 -0.000008404 0.002475612 -0.002102178 0.000106858 -0.001059670 -0.001839632 0.000734109 -0.000273045 0.000243359 0.003898422 0.001702746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.664477859736 -688.664478337957 -0.000000478221 -688.664478325264 0.000000012693 -688.664478353943 -0.000000028680 -688.664478354146 -0.000000000203 -688.664478354184 -0.000000000038 -688.664478354 6 6.864423164311e+02 -2.883276667235e+03 8.740095699369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT26534.300S Tue Aug 1 12:52:15 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 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.775499 0.428875 0.340039 0.503596 0.328303 0.385152 -0.536253 0.302601 -0.599170 0.436954 0.302393 0.427457 -0.565682 0.309088 -0.692166 0.324084 -0.708882 0.331158 -0.728803 0.338437 0.395863 -0.702039 0.380773 0.325878 -0.725635 0.336868 0.400118 0.436493 1.00000 -19.32305 -19.29574 -19.29485 -19.28707 -19.28608 -19.27982 -19.27722 -19.26178 -19.25101 -1.22988 -1.18641 -1.18516 -1.17574 -1.16993 -1.16671 -1.16342 -1.14700 -1.13769 -0.73447 -0.72977 -0.71273 -0.70984 -0.70371 -0.69683 -0.69427 -0.68560 -0.67306 -0.66453 -0.60430 -0.58197 -0.57630 -0.55955 -0.55123 -0.55070 -0.53686 -0.52737 -0.51554 -0.49399 -0.49290 -0.48630 -0.47894 -0.47832 -0.47672 -0.45757 -0.44948 -0.14372 -0.11026 -0.10243 -0.08978 -0.07793 -0.07467 -0.04523 -0.03291 -0.02881 -0.02576 -0.01792 -0.01163 -0.00588 0.00044 0.01081 0.02396 0.02560 0.03206 0.03328 0.04702 0.04778 0.05281 0.06283 0.07768 0.08477 0.08856 0.09148 0.09293 0.09668 0.09961 0.10779 0.10896 0.11445 0.11664 0.12694 0.12818 0.13004 0.13754 0.14065 0.14411 0.15134 0.16338 0.17396 0.17685 0.18800 0.19087 0.22747 0.23795 0.25427 0.28797 0.29502 0.31998 0.32430 0.32817 0.36376 0.37580 0.38528 0.39053 0.39812 0.40118 0.40666 0.41410 0.42230 0.42950 0.43467 0.44471 0.45208 0.46219 0.47643 0.48595 0.49906 0.53577 0.54572 0.56812 0.76312 0.77927 0.78275 0.79091 0.81586 0.81710 0.82702 0.83527 0.84271 0.86063 0.86440 0.87923 0.88432 0.89417 0.90366 0.91074 0.91417 0.91671 0.93298 0.93502 0.93935 0.94889 0.95135 0.97182 0.97432 0.99387 1.02938 1.06670 1.09730 1.10541 1.11654 1.12039 1.12687 1.14562 1.15938 1.16281 1.18484 1.20458 1.20910 1.21676 1.24556 1.25452 1.26328 1.28685 1.29304 1.30229 1.32873 1.33426 1.34477 1.35204 1.36276 1.39057 1.40173 1.41153 1.43880 1.45150 1.47948 1.49024 1.49547 1.51408 1.53650 1.54496 1.55115 1.59028 1.59768 1.61986 1.62208 1.63298 1.66042 1.68769 1.73161 1.73821 1.77129 1.87533 1.88396 1.88462 1.88860 1.89303 1.90223 1.98365 1.99942 2.06624 2.07184 2.08158 2.11057 2.13125 2.14707 2.15709 2.16827 2.19859 2.21510 2.23156 2.24631 2.35739 2.36830 2.37810 2.39762 2.40328 2.41485 2.44486 2.47566 2.48775 2.51013 2.55879 2.56481 2.58102 2.61690 2.65283 2.66813 2.67381 2.68535 2.73018 2.91311 2.94078 2.95321 2.96573 2.97404 2.98118 2.98437 2.98812 2.99114 3.00090 3.00754 3.02090 3.03671 3.05035 3.06586 3.10107 3.11360 3.13127 3.14221 3.15038 3.16426 3.17315 3.19099 3.20676 3.21305 3.23238 3.49223 3.53268 3.54170 3.54553 3.56203 3.57040 3.59109 3.61613 3.63672 3.68141 3.69058 3.72996 3.74658 3.75693 3.76201 3.77535 3.78661 3.80002 3.82254 4.80758 4.83066 4.86044 4.86696 4.87072 4.88798 4.90407 4.90901 4.93823 5.15971 5.22456 5.24316 5.25802 5.28131 5.29689 5.33496 5.37646 5.48442 5.49281 5.49562 5.51013 5.52433 5.54282 5.54628 5.55647 5.59592 5.72174 49.71420 49.75321 49.75962 49.76220 49.77027 49.77962 49.79052 49.79363 49.81874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.751052 0.423252 0.346713 0.488164 0.329194 0.369370 -0.576662 0.312862 -0.536031 0.420673 0.312312 0.413464 -0.593161 0.321203 -0.688636 0.333336 -0.705383 0.334070 -0.732621 0.346534 0.397649 -0.703461 0.368096 0.331005 -0.730554 0.345252 0.401718 0.422695 1.00000 3.14452170e-01 2.47051999e-01 2.37748094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7993 0.6279 0.6043 1.1825 -33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174 2.7568 -13.3263 10.5694 8.8019 -3.2630 2.5174 -17.7336 -5.1695 0.8273 7.4653 41.1656 10.0670 13.2707 -2.9974 -0.5326 -3.2628 -644.7145 -735.6375 -362.9616 18.3056 -68.9484 52.1050 38.9558 -1.3371 -11.3114 -306.3531 -288.3468 -109.2133 14.9598 11.0539 49.6489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6644784 7.945E-9 1.456E-5 -2.2887014,-4.269001,6.5577024,7.670235,4.714302,-4.4698131 C01 [X(H19O9)] -0.2519955 -0.371321 0.1227111 -0.000046958 -0.000020982 -0.000008434 0.000016689 0.000003657 0.000015774 0.000000080 -0.000003282 0.000000010 -0.000015963 0.000012862 0.000023925 0.000015807 -0.000002333 0.000013314 0.000014306 0.000027863 -0.000018983 -0.000008108 0.000012885 -0.000000693 0.000004342 0.000006099 0.000003000 0.000020757 -0.000018010 -0.000025566 -0.000004220 0.000017645 0.000003231 -0.000000130 -0.000016387 -0.000003287 -0.000027081 0.000013720 0.000007765 -0.000017772 0.000006992 -0.000020095 0.000014614 -0.000004201 0.000001975 0.000023519 0.000015738 -0.000000639 0.000006482 -0.000010549 -0.000005458 -0.000005337 -0.000005834 0.000016594 0.000004365 -0.000007502 -0.000003401 0.000009059 -0.000031197 -0.000016202 0.000004769 0.000007283 0.000000729 -0.000015088 0.000007685 0.000009021 -0.000019947 -0.000012306 -0.000026718 0.000034592 0.000007554 0.000031863 0.000005234 0.000003878 -0.000002227 0.000011711 -0.000005778 -0.000001451 -0.000000706 0.000004751 -0.000000716 -0.000013479 0.000002468 0.000003646 -0.000011536 -0.000012716 0.000003024 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3523,-1.2915,-.7133;-2.5212,-.382,-.3404;-3.205,-1.6763,-.9468;2.244,1.1198,.6217;.9766,-1.9776,.1178;-1.331,-1.9967,.5815;-2.3612,1.1311,.3175;-1.8249,1.7195,-.2356;1.3792,1.7133,.8473;.7719,1.229,1.4824;-1.9221,1.1132,1.1814;.8694,1.8885,-.0008;1.6189,-1.663,-.5403;1.0904,-1.3921,-1.3101;3.2139,.2569,.1653;4.0832,.1044,.5481;-.6039,-2.0817,1.2397;-.7436,-2.9092,1.7149;-.3578,.4127,2.3241;-.3832,.4899,3.2852;-.4298,-.5441,2.0941;-.3014,-.5385,-2.3679;-1.1196,-.9093,-1.9665;-.3162,-.7619,-3.306;-.0917,1.977,-1.3061;.0245,2.7136,-1.9178;-.1184,1.1452,-1.8358;2.7726,-.599,-.0977; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF40 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3523,-1.2915,-.7133;-2.5212,-.382,-.3404;-3.205,-1.6763,-.9468;2.244,1.1198,.6217;.9766,-1.9776,.1178;-1.331,-1.9967,.5815;-2.3612,1.1311,.3175;-1.8249,1.7195,-.2356;1.3792,1.7133,.8473;.7719,1.229,1.4824;-1.9221,1.1132,1.1814;.8694,1.8885,-.0008;1.6189,-1.663,-.5403;1.0904,-1.3921,-1.3101;3.2139,.2569,.1653;4.0832,.1044,.5481;-.6039,-2.0817,1.2397;-.7436,-2.9092,1.7149;-.3578,.4127,2.3241;-.3832,.4899,3.2852;-.4298,-.5441,2.0941;-.3014,-.5385,-2.3679;-1.1196,-.9093,-1.9665;-.3162,-.7619,-3.306;-.0917,1.977,-1.3061;.0245,2.7136,-1.9178;-.1184,1.1452,-1.8358;2.7726,-.599,-.0977; Optimization basicity/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9974 0.9642 1.7935 1.7989 1.6577 1.0728 1.3761 0.9719 0.9845 0.9694 0.9692 1.0034 1.0049 1.6282 1.6233 0.9722 1.6306 0.962 0.9983 0.9644 1.7677 0.9645 0.9866 0.984 0.9644 1.7752 0.9646 0.9865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 6 1 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 23 23 24 1 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 3 6 23 6 23 23 17 8 11 11 10 12 12 14 28 28 16 28 28 18 21 21 20 21 21 24 27 27 22 26 27 27 107.7371 100.6651 100.5312 121.4354 121.471 101.3175 159.5894 112.3914 112.3702 105.6189 110.7325 109.1448 108.1344 105.487 119.6643 114.6914 127.1783 108.2662 111.6132 107.2528 108.708 121.4965 119.5529 114.6012 107.936 107.2605 108.7157 120.856 159.0862 118.7052 113.6924 107.855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 9 17 22 13 1 9 9 9 17 22 13 2 4 10 12 21 27 28 2 4 10 12 21 27 28 7 15 19 25 19 25 15 7 15 19 25 19 25 15 4 1 5 5 2 2 7 4 1 5 5 2 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.6645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9107 176.6525 173.1208 167.3578 167.0109 161.0534 180.2569 175.561 187.889 174.5734 189.4718 171.0801 183.9072 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 3 6 6 23 23 2 3 23 2 3 6 10 10 12 12 1 1 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 24 27 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 6 6 6 23 23 23 15 15 15 15 17 17 19 19 19 19 25 25 25 25 15 15 15 15 19 19 19 19 23 23 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 16 28 16 28 18 21 20 21 20 21 26 27 26 27 4 16 4 16 10 20 10 20 1 1 12 26 12 26 -121.7108 123.0585 109.166 -6.0647 7.3943 -107.8364 -50.1649 -168.7487 52.9769 50.9584 169.4547 -52.2903 -89.223 48.5161 154.8786 -67.3823 177.0615 44.003 95.2661 -37.197 -147.4808 80.056 -91.0224 38.7583 150.9629 -79.2565 -51.8995 91.8529 68.8216 -147.426 -92.7287 127.576 141.7952 2.1 -177.8728 -45.6267 94.1365 -128.1872 -141.063 -3.3867 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00079 0.00129 0.00209 0.00259 0.00287 0.00387 0.00432 0.00544 0.00705 0.00768 0.00869 0.00880 0.00945 0.00986 0.01087 0.01130 0.01206 0.01252 0.01320 0.01403 0.01450 0.01484 0.01651 0.01771 0.01968 0.01984 0.02137 0.02163 0.02340 0.02380 0.02412 0.02536 0.02865 0.03029 0.03093 0.03231 0.03559 0.04209 0.04378 0.05239 0.05585 0.05997 0.06147 0.06311 0.06600 0.07287 0.07374 0.07751 0.07913 0.08752 0.09610 0.10005 0.11135 0.19321 0.29425 0.29623 0.36452 0.40607 0.41089 0.43633 0.43741 0.43943 0.46050 0.46442 0.48550 0.48759 0.49198 0.50568 0.50702 0.53180 0.53230 0.53239 0.53264 0.53363 0.54069 0.87284 1.34661 Angle between quadratic step and forces= 73.27 degrees. 1 2 3 0.00099386 0.00000306 0.00000000 0.00000181 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.88477 1.82212 3.38924 3.39946 3.13266 2.02735 2.60044 1.83671 1.86042 1.83187 1.83156 1.89611 1.89904 3.07691 3.06761 1.83726 3.08140 1.81796 1.88646 1.82239 3.34049 1.82263 1.86448 1.85945 1.82250 3.35469 1.82283 1.86425 1.88037 1.75694 1.75460 2.11945 2.12007 1.76832 2.78536 1.96160 1.96123 1.84340 1.93265 1.90494 1.88730 1.84109 2.08854 2.00174 2.21968 1.88960 1.94802 1.87191 1.89731 2.12051 2.08659 2.00017 1.88384 1.87205 1.89745 2.10933 2.77658 2.07180 1.98431 1.88242 2.87394 2.98296 3.08317 3.02153 2.92094 2.91489 2.81091 3.14608 3.06412 3.27928 3.04688 3.30691 2.98591 3.20979 -2.12425 2.14778 1.90531 -0.10585 0.12906 -1.88210 -0.87554 -2.94522 0.92462 0.88939 2.95754 -0.91264 -1.55723 0.84677 2.70314 -1.17604 3.09031 0.76800 1.66271 -0.64921 -2.57403 1.39724 -1.58864 0.67646 2.63480 -1.38329 -0.90582 1.60314 1.20116 -2.57307 -1.61842 2.22662 2.47479 0.03665 -3.10447 -0.79634 1.64299 -2.23729 -2.46201 -0.05911 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00064 0.00023 0.00020 -0.00055 0.00120 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00013 -0.00008 -0.00080 -0.00006 0.00058 0.00000 -0.00008 0.00000 -0.00044 0.00000 0.00000 -0.00005 -0.00001 -0.00000 0.00001 0.00001 0.00018 0.00006 -0.00003 0.00082 0.00086 -0.00206 0.00154 0.00039 -0.00082 0.00001 -0.00007 0.00040 -0.00002 0.00009 -0.00009 0.00061 0.00098 -0.00022 -0.00014 -0.00005 -0.00036 0.00057 -0.00038 0.00074 0.00009 0.00003 -0.00031 0.00012 0.00137 -0.00002 0.00032 0.00004 -0.00008 -0.00034 -0.00018 0.00026 -0.00038 0.00048 -0.00006 0.00012 -0.00009 0.00003 0.00005 0.00071 -0.00029 -0.00009 -0.00000 0.00026 -0.00101 -0.00075 0.00110 0.00136 0.00243 0.00169 0.00192 -0.00298 -0.00230 -0.00255 -0.00001 0.00063 -0.00006 0.00058 -0.00136 -0.00180 -0.00030 -0.00090 0.00010 -0.00050 0.00083 0.00119 0.00065 0.00101 -0.00069 0.00042 -0.00009 0.00102 0.00060 0.00019 0.00051 0.00010 0.00289 0.00284 -0.00100 -0.00095 -0.00112 -0.00106 -0.00000 -0.00001 -0.00064 0.00023 0.00020 -0.00055 0.00120 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00013 -0.00008 -0.00080 -0.00006 0.00058 0.00000 -0.00008 0.00000 -0.00044 0.00000 0.00000 -0.00005 -0.00001 -0.00000 0.00001 0.00001 0.00018 0.00006 -0.00003 0.00082 0.00086 -0.00206 0.00154 0.00039 -0.00082 0.00001 -0.00007 0.00040 -0.00002 0.00009 -0.00009 0.00061 0.00098 -0.00022 -0.00014 -0.00005 -0.00036 0.00057 -0.00038 0.00074 0.00009 0.00003 -0.00031 0.00012 0.00137 -0.00002 0.00032 0.00004 -0.00008 -0.00034 -0.00018 0.00026 -0.00038 0.00048 -0.00006 0.00012 -0.00009 0.00002 0.00005 0.00071 -0.00029 -0.00009 -0.00000 0.00026 -0.00101 -0.00075 0.00110 0.00136 0.00243 0.00169 0.00192 -0.00298 -0.00230 -0.00255 -0.00001 0.00063 -0.00006 0.00058 -0.00136 -0.00180 -0.00030 -0.00090 0.00010 -0.00050 0.00083 0.00119 0.00065 0.00101 -0.00069 0.00042 -0.00009 0.00102 0.00060 0.00019 0.00051 0.00010 0.00289 0.00284 -0.00100 -0.00095 -0.00112 -0.00106 1.88477 1.82210 3.38860 3.39969 3.13286 2.02680 2.60164 1.83669 1.86047 1.83185 1.83158 1.89613 1.89917 3.07683 3.06681 1.83721 3.08198 1.81796 1.88639 1.82239 3.34006 1.82263 1.86448 1.85940 1.82249 3.35469 1.82283 1.86425 1.88055 1.75700 1.75457 2.12027 2.12093 1.76626 2.78690 1.96199 1.96041 1.84340 1.93257 1.90534 1.88728 1.84118 2.08844 2.00235 2.22066 1.88938 1.94787 1.87187 1.89695 2.12109 2.08622 2.00091 1.88393 1.87208 1.89714 2.10945 2.77795 2.07178 1.98463 1.88246 2.87386 2.98261 3.08298 3.02179 2.92057 2.91536 2.81086 3.14620 3.06403 3.27931 3.04693 3.30762 2.98562 3.20970 -2.12425 2.14803 1.90430 -0.10660 0.13016 -1.88074 -0.87311 -2.94353 0.92654 0.88641 2.95524 -0.91519 -1.55725 0.84739 2.70308 -1.17547 3.08895 0.76620 1.66241 -0.65011 -2.57393 1.39674 -1.58781 0.67765 2.63545 -1.38228 -0.90651 1.60355 1.20108 -2.57205 -1.61783 2.22681 2.47530 0.03676 -3.10157 -0.79349 1.64199 -2.23823 -2.46313 -0.06017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.003356 0.000996 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.832156e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.1874280875 28 28 28 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) -0.0271255747 0.000000 0.997377 0.000000 0.964223 1.584439 0.000000 5.359386 5.088091 6.322238 0.000000 3.499020 3.871765 4.325563 3.384368 0.000000 1.793508 2.207608 2.439309 4.742910 2.353855 0.000000 2.632839 1.657733 3.192512 4.615245 4.565594 3.303634 0.000000 3.093923 2.216320 3.733855 4.201264 4.652024 3.836826 0.969382 0.000000 5.038700 4.584133 5.976898 1.072829 3.783724 4.602178 3.822315 3.382151 0.000000 4.575436 4.094197 5.491594 1.708763 3.490868 3.954623 3.344019 3.152012 1.003379 0.000000 3.091525 2.215955 3.735806 4.203599 4.368838 3.221885 0.969220 1.544349 3.372065 2.713251 0.000000 4.582486 4.094703 5.495743 1.693514 3.869318 4.502808 3.333394 2.709770 1.004928 1.626137 3.129143 0.000000 3.992318 4.338389 4.841081 3.079790 0.971946 3.173660 4.938033 4.836702 3.658160 3.629412 4.817751 3.669544 0.000000 3.495466 3.873501 4.320101 3.372291 1.547441 3.131567 4.574796 4.397146 3.792206 3.843099 4.643175 3.539036 0.972238 0.000000 5.843996 5.792719 6.795358 1.376092 3.162382 5.090046 5.645261 5.262050 2.439718 2.939961 5.305171 2.861150 2.593818 3.066790 0.000000 6.704876 6.681639 7.650093 2.102165 3.764370 5.807720 6.529726 6.174799 3.160633 3.619759 6.122335 3.716546 3.221939 3.827418 0.962024 0.000000 2.737806 3.010304 3.422164 4.329269 1.941024 0.984494 3.776366 4.256354 4.299899 3.593448 3.456686 4.412719 2.878355 3.138088 4.604304 5.217906 0.000000 3.331800 3.710897 3.829287 5.133614 2.525464 1.569205 4.570911 5.137903 5.160103 4.413120 4.225268 5.344443 3.495845 3.849126 5.299808 5.808748 0.964368 0.000000 4.013494 3.522998 4.813461 3.188691 3.515939 3.128740 2.925057 3.226778 2.624881 1.628231 2.059981 3.014863 4.052295 4.308338 4.176397 4.792925 2.731065 3.399241 0.000000 4.799864 4.298417 5.528565 3.793794 4.239042 3.793609 3.623633 3.998299 3.247490 2.265065 2.680070 3.784559 4.824705 5.179708 4.767303 5.252502 3.293317 3.761554 0.964492 0.000000 3.483720 3.213599 4.269796 3.476474 2.817590 2.282636 3.113318 3.535179 3.150077 2.227589 2.409677 3.463244 3.519912 3.823441 4.199875 4.814369 1.767713 2.415796 0.986642 1.577913 0.000000 2.740670 3.010498 3.427163 4.262297 3.143753 3.447555 3.773879 3.459242 4.269952 4.370473 4.237092 3.586635 2.879617 1.945422 4.405336 5.304804 3.935526 4.741901 4.787841 5.746488 4.463937 0.000000 1.798917 2.210592 2.444777 4.704289 3.143170 2.778327 3.304804 3.225530 4.586889 4.477168 3.826750 3.955703 3.178271 2.355397 4.968283 5.866843 3.452556 4.206358 4.553831 5.484542 4.134959 0.983978 0.000000 3.338905 3.714984 3.840190 5.052033 3.856399 4.203217 4.571159 4.226204 5.123572 5.298741 5.121728 4.399365 3.493666 2.521788 5.054665 5.912656 4.742182 5.477517 5.751510 6.709351 5.405738 0.964425 1.568911 0.000000 4.018071 3.521365 4.813349 3.147483 4.336711 4.570429 2.915848 2.053349 2.621054 3.013413 3.206934 1.623309 4.094122 3.570403 4.006276 4.937008 4.818365 5.781527 3.961833 4.834881 4.246344 2.738453 3.134273 3.398795 0.000000 4.810559 4.307213 5.535719 3.730430 5.201720 5.501936 3.632177 2.690459 3.237570 3.784746 3.994550 2.251609 4.857434 4.285145 4.532896 5.418684 5.775889 6.738199 4.840959 5.672999 5.187983 3.299269 3.799662 3.758022 0.964599 0.000000 3.491127 3.215921 4.275317 3.408995 3.842827 4.145502 3.109205 2.408858 3.124828 3.436585 3.515439 2.212541 3.547172 2.859243 3.987176 4.941626 4.484167 5.425558 4.230720 5.169549 4.288958 1.775224 2.289241 2.416136 0.986518 1.577086 0.000000 5.207974 5.303797 6.132981 1.936830 2.274273 4.387989 5.433343 5.150831 2.860271 3.137071 5.158313 3.133521 1.630609 2.220051 0.998273 1.621579 3.922734 4.581080 4.085118 4.752712 3.881045 3.821895 4.328715 4.456523 4.037308 4.673185 3.797510 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6519,.7564,-.1865;2.5571,-.2311,-.0839;3.5929,.9557,-.2539;-2.5081,-.6513,.1524;-.502,2.0319,.6316;1.6714,1.3302,1.2013;1.9691,-1.7701,.0998;1.3829,-2.0307,-.627;-1.8399,-1.4859,.2419;-1.2196,-1.3622,1.0208;1.4433,-1.8702,.9078;-1.2844,-1.5543,-.5927;-1.1137,2.081,-.1221;-.5721,1.8979,-.9085;-3.1865,.5221,-.0857;-4.0367,.7863,.2788;.9087,1.4216,1.817;1.1776,2.0273,2.5176;-.0434,-1.1201,2.1204;-.1554,-1.4543,3.0182;.2772,-.1889,2.1806;.7021,1.0276,-2.0933;1.5283,1.0537,-1.5595;.8841,1.4811,-2.9247;-.217,-1.537,-1.8156;-.4253,-2.0282,-2.6193;.0678,-.6304,-2.0804;-2.529,1.273,-.0667; 0.8252680 0.6359211 0.6225912 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= 312 RedAO= T EigKep= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664478354186 -688.664478354 1 6.864423245728e+02 -2.883276685989e+03 8.740095805497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.62D+01 1.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.36D+00 1.69D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.28D-02 1.56D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.91D-05 7.87D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.68D-08 1.51D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.39D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.75D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.832 0.987 73.944 -0.231 0.105 75.166 90.461 2.122 87.253 -0.483 0.321 90.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8143.400S Tue Aug 1 13:09:15 2023 -19.32305 -19.29574 -19.29485 -19.28707 -19.28608 -19.27982 -19.27722 -19.26178 -19.25101 -1.22988 -1.18641 -1.18516 -1.17574 -1.16993 -1.16671 -1.16342 -1.14700 -1.13769 -0.73447 -0.72977 -0.71273 -0.70984 -0.70371 -0.69683 -0.69427 -0.68560 -0.67306 -0.66453 -0.60430 -0.58197 -0.57630 -0.55955 -0.55123 -0.55070 -0.53686 -0.52737 -0.51554 -0.49399 -0.49290 -0.48630 -0.47894 -0.47832 -0.47672 -0.45757 -0.44948 -0.14372 -0.11026 -0.10243 -0.08978 -0.07793 -0.07467 -0.04523 -0.03291 -0.02881 -0.02576 -0.01792 -0.01163 -0.00588 0.00044 0.01081 0.02396 0.02560 0.03206 0.03328 0.04702 0.04778 0.05281 0.06283 0.07768 0.08477 0.08856 0.09148 0.09293 0.09668 0.09961 0.10779 0.10896 0.11445 0.11664 0.12694 0.12818 0.13004 0.13754 0.14065 0.14411 0.15134 0.16338 0.17396 0.17685 0.18800 0.19087 0.22747 0.23795 0.25427 0.28797 0.29502 0.31998 0.32430 0.32817 0.36376 0.37580 0.38528 0.39053 0.39812 0.40118 0.40666 0.41410 0.42230 0.42950 0.43467 0.44471 0.45208 0.46219 0.47643 0.48595 0.49906 0.53577 0.54572 0.56812 0.76312 0.77927 0.78275 0.79091 0.81586 0.81710 0.82702 0.83527 0.84271 0.86063 0.86440 0.87923 0.88432 0.89417 0.90366 0.91074 0.91417 0.91671 0.93298 0.93502 0.93935 0.94889 0.95135 0.97182 0.97432 0.99387 1.02938 1.06670 1.09730 1.10541 1.11654 1.12039 1.12687 1.14562 1.15938 1.16281 1.18484 1.20458 1.20910 1.21676 1.24556 1.25452 1.26328 1.28685 1.29304 1.30229 1.32873 1.33426 1.34477 1.35204 1.36276 1.39057 1.40173 1.41153 1.43880 1.45150 1.47948 1.49024 1.49547 1.51408 1.53650 1.54496 1.55115 1.59028 1.59768 1.61986 1.62208 1.63298 1.66042 1.68769 1.73161 1.73821 1.77129 1.87533 1.88396 1.88462 1.88860 1.89303 1.90223 1.98365 1.99942 2.06624 2.07184 2.08158 2.11057 2.13125 2.14707 2.15709 2.16827 2.19859 2.21510 2.23156 2.24631 2.35739 2.36830 2.37810 2.39762 2.40328 2.41485 2.44486 2.47566 2.48775 2.51013 2.55879 2.56481 2.58102 2.61690 2.65283 2.66813 2.67381 2.68535 2.73018 2.91311 2.94078 2.95321 2.96573 2.97404 2.98118 2.98437 2.98812 2.99114 3.00090 3.00754 3.02090 3.03671 3.05035 3.06586 3.10107 3.11360 3.13127 3.14221 3.15038 3.16426 3.17315 3.19099 3.20676 3.21305 3.23238 3.49223 3.53268 3.54170 3.54553 3.56203 3.57040 3.59109 3.61613 3.63672 3.68141 3.69058 3.72996 3.74658 3.75693 3.76201 3.77535 3.78661 3.80002 3.82254 4.80758 4.83066 4.86044 4.86696 4.87072 4.88798 4.90406 4.90901 4.93823 5.15971 5.22456 5.24316 5.25802 5.28131 5.29689 5.33496 5.37646 5.48442 5.49281 5.49562 5.51013 5.52433 5.54282 5.54628 5.55647 5.59592 5.72174 49.71420 49.75321 49.75962 49.76220 49.77027 49.77962 49.79052 49.79363 49.81874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.751052 0.423252 0.346713 0.488164 0.329194 0.369370 -0.576662 0.312862 -0.536032 0.420673 0.312312 0.413464 -0.593160 0.321203 -0.688636 0.333336 -0.705383 0.334070 -0.732622 0.346534 0.397649 -0.703460 0.368096 0.331005 -0.730554 0.345252 0.401718 0.422695 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.018913 0.048513 0.786269 0.057236 0.067394 -0.001944 0.011562 -0.004359 0.016416 1.00000 3.14451669e-01 2.47052548e-01 2.37747977e-01 7.88319031e+01 9.86780391e-01 7.39444451e+01 -2.31206313e-01 1.04635772e-01 7.51655866e+01 -6.4636 -2.8834 -1.0493 0.0006 0.0008 0.0009 56.4735 63.7352 72.2728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.4718 63.7344 72.2725 83.3281 85.4750 87.1260 99.9840 125.9371 136.1125 157.8108 171.3396 173.7504 196.9831 213.7402 241.7450 247.3625 267.2913 285.6582 299.1321 307.2761 316.1952 318.7953 343.5308 369.4733 404.9433 411.1234 435.3329 467.9009 471.5667 508.1036 527.3396 553.2883 572.3365 583.5239 586.8987 626.2373 627.5117 649.9333 700.0314 740.8469 774.5463 778.9967 830.6874 913.8283 938.2978 967.6484 1056.1755 1105.4487 1415.4273 1568.3721 1630.1331 1645.5413 1656.4124 1659.5517 1663.1004 1677.6444 1704.6499 1732.3405 1765.4667 2045.1782 3045.0799 3131.2744 3183.8984 3197.9148 3381.6472 3415.0295 3447.9799 3495.1844 3660.2646 3711.3990 3713.8763 3779.8830 3846.5863 3847.6469 3848.6646 3850.1014 3853.1977 3879.9556 6.5674 5.4231 6.1466 5.8648 5.4635 5.6557 6.4335 6.6778 4.6404 4.2687 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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 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3523,-1.2915,-.7133;-2.5212,-.382,-.3404;-3.205,-1.6763,-.9468;2.244,1.1198,.6217;.9766,-1.9776,.1178;-1.331,-1.9967,.5815;-2.3612,1.1311,.3175;-1.8249,1.7195,-.2356;1.3792,1.7133,.8473;.7719,1.229,1.4824;-1.9221,1.1132,1.1814;.8694,1.8885,-.0008;1.6189,-1.663,-.5403;1.0904,-1.3921,-1.3101;3.2139,.2569,.1653;4.0832,.1044,.5481;-.6039,-2.0817,1.2397;-.7436,-2.9092,1.7149;-.3578,.4127,2.3241;-.3832,.4899,3.2852;-.4298,-.5441,2.0941;-.3014,-.5385,-2.3679;-1.1196,-.9093,-1.9665;-.3162,-.7619,-3.306;-.0917,1.977,-1.3061;.0245,2.7136,-1.9178;-.1184,1.1452,-1.8358;2.7726,-.599,-.0977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.1874280875 28 28 28 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) -0.0271255747 0.000000 0.997377 0.000000 0.964223 1.584439 0.000000 5.359386 5.088091 6.322238 0.000000 3.499020 3.871765 4.325563 3.384368 0.000000 1.793508 2.207608 2.439309 4.742910 2.353855 0.000000 2.632839 1.657733 3.192512 4.615245 4.565594 3.303634 0.000000 3.093923 2.216320 3.733855 4.201264 4.652024 3.836826 0.969382 0.000000 5.038700 4.584133 5.976898 1.072829 3.783724 4.602178 3.822315 3.382151 0.000000 4.575436 4.094197 5.491594 1.708763 3.490868 3.954623 3.344019 3.152012 1.003379 0.000000 3.091525 2.215955 3.735806 4.203599 4.368838 3.221885 0.969220 1.544349 3.372065 2.713251 0.000000 4.582486 4.094703 5.495743 1.693514 3.869318 4.502808 3.333394 2.709770 1.004928 1.626137 3.129143 0.000000 3.992318 4.338389 4.841081 3.079790 0.971946 3.173660 4.938033 4.836702 3.658160 3.629412 4.817751 3.669544 0.000000 3.495466 3.873501 4.320101 3.372291 1.547441 3.131567 4.574796 4.397146 3.792206 3.843099 4.643175 3.539036 0.972238 0.000000 5.843996 5.792719 6.795358 1.376092 3.162382 5.090046 5.645261 5.262050 2.439718 2.939961 5.305171 2.861150 2.593818 3.066790 0.000000 6.704876 6.681639 7.650093 2.102165 3.764370 5.807720 6.529726 6.174799 3.160633 3.619759 6.122335 3.716546 3.221939 3.827418 0.962024 0.000000 2.737806 3.010304 3.422164 4.329269 1.941024 0.984494 3.776366 4.256354 4.299899 3.593448 3.456686 4.412719 2.878355 3.138088 4.604304 5.217906 0.000000 3.331800 3.710897 3.829287 5.133614 2.525464 1.569205 4.570911 5.137903 5.160103 4.413120 4.225268 5.344443 3.495845 3.849126 5.299808 5.808748 0.964368 0.000000 4.013494 3.522998 4.813461 3.188691 3.515939 3.128740 2.925057 3.226778 2.624881 1.628231 2.059981 3.014863 4.052295 4.308338 4.176397 4.792925 2.731065 3.399241 0.000000 4.799864 4.298417 5.528565 3.793794 4.239042 3.793609 3.623633 3.998299 3.247490 2.265065 2.680070 3.784559 4.824705 5.179708 4.767303 5.252502 3.293317 3.761554 0.964492 0.000000 3.483720 3.213599 4.269796 3.476474 2.817590 2.282636 3.113318 3.535179 3.150077 2.227589 2.409677 3.463244 3.519912 3.823441 4.199875 4.814369 1.767713 2.415796 0.986642 1.577913 0.000000 2.740670 3.010498 3.427163 4.262297 3.143753 3.447555 3.773879 3.459242 4.269952 4.370473 4.237092 3.586635 2.879617 1.945422 4.405336 5.304804 3.935526 4.741901 4.787841 5.746488 4.463937 0.000000 1.798917 2.210592 2.444777 4.704289 3.143170 2.778327 3.304804 3.225530 4.586889 4.477168 3.826750 3.955703 3.178271 2.355397 4.968283 5.866843 3.452556 4.206358 4.553831 5.484542 4.134959 0.983978 0.000000 3.338905 3.714984 3.840190 5.052033 3.856399 4.203217 4.571159 4.226204 5.123572 5.298741 5.121728 4.399365 3.493666 2.521788 5.054665 5.912656 4.742182 5.477517 5.751510 6.709351 5.405738 0.964425 1.568911 0.000000 4.018071 3.521365 4.813349 3.147483 4.336711 4.570429 2.915848 2.053349 2.621054 3.013413 3.206934 1.623309 4.094122 3.570403 4.006276 4.937008 4.818365 5.781527 3.961833 4.834881 4.246344 2.738453 3.134273 3.398795 0.000000 4.810559 4.307213 5.535719 3.730430 5.201720 5.501936 3.632177 2.690459 3.237570 3.784746 3.994550 2.251609 4.857434 4.285145 4.532896 5.418684 5.775889 6.738199 4.840959 5.672999 5.187983 3.299269 3.799662 3.758022 0.964599 0.000000 3.491127 3.215921 4.275317 3.408995 3.842827 4.145502 3.109205 2.408858 3.124828 3.436585 3.515439 2.212541 3.547172 2.859243 3.987176 4.941626 4.484167 5.425558 4.230720 5.169549 4.288958 1.775224 2.289241 2.416136 0.986518 1.577086 0.000000 5.207974 5.303797 6.132981 1.936830 2.274273 4.387989 5.433343 5.150831 2.860271 3.137071 5.158313 3.133521 1.630609 2.220051 0.998273 1.621579 3.922734 4.581080 4.085118 4.752712 3.881045 3.821895 4.328715 4.456523 4.037308 4.673185 3.797510 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6519,.7564,-.1865;2.5571,-.2311,-.0839;3.5929,.9557,-.2539;-2.5081,-.6513,.1524;-.502,2.0319,.6316;1.6714,1.3302,1.2013;1.9691,-1.7701,.0998;1.3829,-2.0307,-.627;-1.8399,-1.4859,.2419;-1.2196,-1.3622,1.0208;1.4433,-1.8702,.9078;-1.2844,-1.5543,-.5927;-1.1137,2.081,-.1221;-.5721,1.8979,-.9085;-3.1865,.5221,-.0857;-4.0367,.7863,.2788;.9087,1.4216,1.817;1.1776,2.0273,2.5176;-.0434,-1.1201,2.1204;-.1554,-1.4543,3.0182;.2772,-.1889,2.1806;.7021,1.0276,-2.0933;1.5283,1.0537,-1.5595;.8841,1.4811,-2.9247;-.217,-1.537,-1.8156;-.4253,-2.0282,-2.6193;.0678,-.6304,-2.0804;-2.529,1.273,-.0667; 0.8252680 0.6359211 0.6225912 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= 312 RedAO= T EigKep= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664478354170 -688.664478354 1 6.864423136405e+02 -2.883276681660e+03 8.740095871523e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT95.700S Tue Aug 1 13:09:27 2023 -19.32305 -19.29574 -19.29485 -19.28707 -19.28609 -19.27982 -19.27722 -19.26178 -19.25101 -1.22988 -1.18641 -1.18516 -1.17574 -1.16993 -1.16671 -1.16342 -1.14700 -1.13769 -0.73447 -0.72977 -0.71273 -0.70984 -0.70371 -0.69683 -0.69427 -0.68560 -0.67306 -0.66453 -0.60430 -0.58197 -0.57630 -0.55955 -0.55123 -0.55070 -0.53686 -0.52737 -0.51554 -0.49399 -0.49290 -0.48630 -0.47894 -0.47832 -0.47672 -0.45757 -0.44948 -0.14372 -0.11026 -0.10243 -0.08978 -0.07793 -0.07467 -0.04523 -0.03291 -0.02881 -0.02576 -0.01792 -0.01163 -0.00588 0.00044 0.01081 0.02396 0.02560 0.03206 0.03328 0.04702 0.04778 0.05281 0.06283 0.07768 0.08477 0.08856 0.09148 0.09293 0.09668 0.09961 0.10779 0.10896 0.11445 0.11664 0.12694 0.12818 0.13004 0.13754 0.14065 0.14411 0.15134 0.16338 0.17396 0.17685 0.18800 0.19087 0.22747 0.23795 0.25427 0.28797 0.29502 0.31998 0.32430 0.32817 0.36376 0.37580 0.38528 0.39053 0.39812 0.40118 0.40666 0.41410 0.42230 0.42950 0.43467 0.44471 0.45208 0.46219 0.47643 0.48595 0.49906 0.53577 0.54572 0.56812 0.76312 0.77927 0.78275 0.79091 0.81586 0.81710 0.82702 0.83527 0.84271 0.86063 0.86440 0.87923 0.88432 0.89417 0.90366 0.91074 0.91417 0.91671 0.93298 0.93502 0.93935 0.94889 0.95135 0.97182 0.97432 0.99387 1.02938 1.06670 1.09730 1.10541 1.11654 1.12039 1.12687 1.14562 1.15938 1.16281 1.18484 1.20458 1.20910 1.21676 1.24556 1.25452 1.26328 1.28685 1.29304 1.30229 1.32873 1.33426 1.34477 1.35204 1.36276 1.39057 1.40173 1.41153 1.43880 1.45150 1.47948 1.49024 1.49547 1.51408 1.53650 1.54496 1.55115 1.59028 1.59768 1.61986 1.62208 1.63298 1.66042 1.68769 1.73161 1.73821 1.77129 1.87533 1.88396 1.88462 1.88860 1.89303 1.90223 1.98365 1.99942 2.06624 2.07184 2.08159 2.11057 2.13125 2.14707 2.15709 2.16827 2.19859 2.21510 2.23156 2.24631 2.35739 2.36830 2.37810 2.39762 2.40328 2.41485 2.44486 2.47566 2.48775 2.51013 2.55879 2.56481 2.58102 2.61690 2.65283 2.66813 2.67381 2.68535 2.73018 2.91311 2.94078 2.95321 2.96573 2.97404 2.98118 2.98437 2.98812 2.99114 3.00090 3.00754 3.02090 3.03671 3.05035 3.06586 3.10107 3.11360 3.13127 3.14221 3.15038 3.16426 3.17315 3.19099 3.20676 3.21305 3.23238 3.49223 3.53268 3.54170 3.54553 3.56203 3.57040 3.59109 3.61613 3.63672 3.68141 3.69058 3.72996 3.74658 3.75693 3.76201 3.77535 3.78661 3.80002 3.82254 4.80758 4.83066 4.86044 4.86696 4.87072 4.88798 4.90407 4.90901 4.93823 5.15971 5.22456 5.24316 5.25802 5.28131 5.29689 5.33496 5.37646 5.48442 5.49281 5.49562 5.51013 5.52433 5.54282 5.54628 5.55647 5.59592 5.72174 49.71420 49.75321 49.75962 49.76220 49.77027 49.77962 49.79052 49.79363 49.81874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.751051 0.423252 0.346713 0.488164 0.329194 0.369370 -0.576662 0.312862 -0.536031 0.420673 0.312312 0.413464 -0.593161 0.321203 -0.688636 0.333336 -0.705383 0.334070 -0.732621 0.346534 0.397649 -0.703461 0.368097 0.331005 -0.730554 0.345252 0.401718 0.422695 1.00000 0.7993 0.6279 0.6043 1.1825 -33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174 2.7568 -13.3263 10.5694 8.8019 -3.2630 2.5174 -17.7336 -5.1695 0.8273 7.4653 41.1656 10.0670 13.2707 -2.9974 -0.5326 -3.2628 -644.7147 -735.6376 -362.9616 18.3055 -68.9484 52.1050 38.9558 -1.3371 -11.3114 -306.3532 -288.3469 -109.2133 14.9598 11.0539 49.6489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6644784 RMSD=4.309e-09 Dipole=-0.2519955,-0.3713208,0.1227111 Quadrupole=-2.2887015,-4.2689998,6.5577014,7.6702353,4.7143026,-4.469812 PG=C01 [X(H19O9)] 0 -2.3523013552 -1.2915159988 -0.7132781644 0 -2.521208983 -0.3820161357 -0.3403953866 0 -3.2050348776 -1.6762717411 -0.9468039585 0 2.2440255691 1.1198139229 0.6217440888 0 0.9766259052 -1.9775572909 0.1178232664 0 -1.3310318162 -1.9966805733 0.5814886454 0 -2.3611694306 1.1311213029 0.3175411735 0 -1.8248835413 1.719464416 -0.2355880647 0 1.3792252112 1.7132937111 0.8472748653 0 0.7718779685 1.2290249756 1.4823984735 0 -1.9221402749 1.1131739125 1.1814391052 0 0.8694038481 1.8884542033 -0.0008291741 0 1.6189330895 -1.662981818 -0.5403280651 0 1.0903758102 -1.392074206 -1.3100574997 0 3.2139154987 0.2569329876 0.1652581237 0 4.0832075317 0.1043914394 0.548081159 0 -0.6038998956 -2.0817472318 1.2397219512 0 -0.743629444 -2.9091864436 1.7149328425 0 -0.3578201908 0.4126902008 2.3241313819 0 -0.3831536172 0.489875205 3.2851961075 0 -0.4298091575 -0.5440686438 2.0941491215 0 -0.3013679189 -0.5384880776 -2.3679357026 0 -1.1195992447 -0.9093485874 -1.9664721674 0 -0.3162270296 -0.7619273864 -3.3060029109 0 -0.0916726966 1.9769791085 -1.3060600232 0 0.0244950666 2.7136494409 -1.9178384104 0 -0.1183953259 1.1451930749 -1.8358097068 0 2.7725864715 -0.5990085165 -0.0976883629 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3523,-1.2915,-.7133;-2.5212,-.382,-.3404;-3.205,-1.6763,-.9468;2.244,1.1198,.6217;.9766,-1.9776,.1178;-1.331,-1.9967,.5815;-2.3612,1.1311,.3175;-1.8249,1.7195,-.2356;1.3792,1.7133,.8473;.7719,1.229,1.4824;-1.9221,1.1132,1.1814;.8694,1.8885,-.0008;1.6189,-1.663,-.5403;1.0904,-1.3921,-1.3101;3.2139,.2569,.1653;4.0832,.1044,.5481;-.6039,-2.0817,1.2397;-.7436,-2.9092,1.7149;-.3578,.4127,2.3241;-.3832,.4899,3.2852;-.4298,-.5441,2.0941;-.3014,-.5385,-2.3679;-1.1196,-.9093,-1.9665;-.3162,-.7619,-3.306;-.0917,1.977,-1.3061;.0245,2.7136,-1.9178;-.1184,1.1452,-1.8358;2.7726,-.599,-.0977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.1874280875 28 28 28 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) -0.0271255747 0.000000 0.997377 0.000000 0.964223 1.584439 0.000000 5.359386 5.088091 6.322238 0.000000 3.499020 3.871765 4.325563 3.384368 0.000000 1.793508 2.207608 2.439309 4.742910 2.353855 0.000000 2.632839 1.657733 3.192512 4.615245 4.565594 3.303634 0.000000 3.093923 2.216320 3.733855 4.201264 4.652024 3.836826 0.969382 0.000000 5.038700 4.584133 5.976898 1.072829 3.783724 4.602178 3.822315 3.382151 0.000000 4.575436 4.094197 5.491594 1.708763 3.490868 3.954623 3.344019 3.152012 1.003379 0.000000 3.091525 2.215955 3.735806 4.203599 4.368838 3.221885 0.969220 1.544349 3.372065 2.713251 0.000000 4.582486 4.094703 5.495743 1.693514 3.869318 4.502808 3.333394 2.709770 1.004928 1.626137 3.129143 0.000000 3.992318 4.338389 4.841081 3.079790 0.971946 3.173660 4.938033 4.836702 3.658160 3.629412 4.817751 3.669544 0.000000 3.495466 3.873501 4.320101 3.372291 1.547441 3.131567 4.574796 4.397146 3.792206 3.843099 4.643175 3.539036 0.972238 0.000000 5.843996 5.792719 6.795358 1.376092 3.162382 5.090046 5.645261 5.262050 2.439718 2.939961 5.305171 2.861150 2.593818 3.066790 0.000000 6.704876 6.681639 7.650093 2.102165 3.764370 5.807720 6.529726 6.174799 3.160633 3.619759 6.122335 3.716546 3.221939 3.827418 0.962024 0.000000 2.737806 3.010304 3.422164 4.329269 1.941024 0.984494 3.776366 4.256354 4.299899 3.593448 3.456686 4.412719 2.878355 3.138088 4.604304 5.217906 0.000000 3.331800 3.710897 3.829287 5.133614 2.525464 1.569205 4.570911 5.137903 5.160103 4.413120 4.225268 5.344443 3.495845 3.849126 5.299808 5.808748 0.964368 0.000000 4.013494 3.522998 4.813461 3.188691 3.515939 3.128740 2.925057 3.226778 2.624881 1.628231 2.059981 3.014863 4.052295 4.308338 4.176397 4.792925 2.731065 3.399241 0.000000 4.799864 4.298417 5.528565 3.793794 4.239042 3.793609 3.623633 3.998299 3.247490 2.265065 2.680070 3.784559 4.824705 5.179708 4.767303 5.252502 3.293317 3.761554 0.964492 0.000000 3.483720 3.213599 4.269796 3.476474 2.817590 2.282636 3.113318 3.535179 3.150077 2.227589 2.409677 3.463244 3.519912 3.823441 4.199875 4.814369 1.767713 2.415796 0.986642 1.577913 0.000000 2.740670 3.010498 3.427163 4.262297 3.143753 3.447555 3.773879 3.459242 4.269952 4.370473 4.237092 3.586635 2.879617 1.945422 4.405336 5.304804 3.935526 4.741901 4.787841 5.746488 4.463937 0.000000 1.798917 2.210592 2.444777 4.704289 3.143170 2.778327 3.304804 3.225530 4.586889 4.477168 3.826750 3.955703 3.178271 2.355397 4.968283 5.866843 3.452556 4.206358 4.553831 5.484542 4.134959 0.983978 0.000000 3.338905 3.714984 3.840190 5.052033 3.856399 4.203217 4.571159 4.226204 5.123572 5.298741 5.121728 4.399365 3.493666 2.521788 5.054665 5.912656 4.742182 5.477517 5.751510 6.709351 5.405738 0.964425 1.568911 0.000000 4.018071 3.521365 4.813349 3.147483 4.336711 4.570429 2.915848 2.053349 2.621054 3.013413 3.206934 1.623309 4.094122 3.570403 4.006276 4.937008 4.818365 5.781527 3.961833 4.834881 4.246344 2.738453 3.134273 3.398795 0.000000 4.810559 4.307213 5.535719 3.730430 5.201720 5.501936 3.632177 2.690459 3.237570 3.784746 3.994550 2.251609 4.857434 4.285145 4.532896 5.418684 5.775889 6.738199 4.840959 5.672999 5.187983 3.299269 3.799662 3.758022 0.964599 0.000000 3.491127 3.215921 4.275317 3.408995 3.842827 4.145502 3.109205 2.408858 3.124828 3.436585 3.515439 2.212541 3.547172 2.859243 3.987176 4.941626 4.484167 5.425558 4.230720 5.169549 4.288958 1.775224 2.289241 2.416136 0.986518 1.577086 0.000000 5.207974 5.303797 6.132981 1.936830 2.274273 4.387989 5.433343 5.150831 2.860271 3.137071 5.158313 3.133521 1.630609 2.220051 0.998273 1.621579 3.922734 4.581080 4.085118 4.752712 3.881045 3.821895 4.328715 4.456523 4.037308 4.673185 3.797510 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6519,.7564,-.1865;2.5571,-.2311,-.0839;3.5929,.9557,-.2539;-2.5081,-.6513,.1524;-.502,2.0319,.6316;1.6714,1.3302,1.2013;1.9691,-1.7701,.0998;1.3829,-2.0307,-.627;-1.8399,-1.4859,.2419;-1.2196,-1.3622,1.0208;1.4433,-1.8702,.9078;-1.2844,-1.5543,-.5927;-1.1137,2.081,-.1221;-.5721,1.8979,-.9085;-3.1865,.5221,-.0857;-4.0367,.7863,.2788;.9087,1.4216,1.817;1.1776,2.0273,2.5176;-.0434,-1.1201,2.1204;-.1554,-1.4543,3.0182;.2772,-.1889,2.1806;.7021,1.0276,-2.0933;1.5283,1.0537,-1.5595;.8841,1.4811,-2.9247;-.217,-1.537,-1.8156;-.4253,-2.0282,-2.6193;.0678,-.6304,-2.0804;-2.529,1.273,-.0667; 0.8252680 0.6359211 0.6225912 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= 312 RedAO= T EigKep= 1.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664478354170 -688.664478354 1 6.864423136405e+02 -2.883276681660e+03 8.740095871523e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1848.300S Tue Aug 1 13:13:50 2023 -19.32305 -19.29574 -19.29485 -19.28707 -19.28609 -19.27982 -19.27722 -19.26178 -19.25101 -1.22988 -1.18641 -1.18516 -1.17574 -1.16993 -1.16671 -1.16342 -1.14700 -1.13769 -0.73447 -0.72977 -0.71273 -0.70984 -0.70371 -0.69683 -0.69427 -0.68560 -0.67306 -0.66453 -0.60430 -0.58197 -0.57630 -0.55955 -0.55123 -0.55070 -0.53686 -0.52737 -0.51554 -0.49399 -0.49290 -0.48630 -0.47894 -0.47832 -0.47672 -0.45757 -0.44948 -0.14372 -0.11026 -0.10243 -0.08978 -0.07793 -0.07467 -0.04523 -0.03291 -0.02881 -0.02576 -0.01792 -0.01163 -0.00588 0.00044 0.01081 0.02396 0.02560 0.03206 0.03328 0.04702 0.04778 0.05281 0.06283 0.07768 0.08477 0.08856 0.09148 0.09293 0.09668 0.09961 0.10779 0.10896 0.11445 0.11664 0.12694 0.12818 0.13004 0.13754 0.14065 0.14411 0.15134 0.16338 0.17396 0.17685 0.18800 0.19087 0.22747 0.23795 0.25427 0.28797 0.29502 0.31998 0.32430 0.32817 0.36376 0.37580 0.38528 0.39053 0.39812 0.40118 0.40666 0.41410 0.42230 0.42950 0.43467 0.44471 0.45208 0.46219 0.47643 0.48595 0.49906 0.53577 0.54572 0.56812 0.76312 0.77927 0.78275 0.79091 0.81586 0.81710 0.82702 0.83527 0.84271 0.86063 0.86440 0.87923 0.88432 0.89417 0.90366 0.91074 0.91417 0.91671 0.93298 0.93502 0.93935 0.94889 0.95135 0.97182 0.97432 0.99387 1.02938 1.06670 1.09730 1.10541 1.11654 1.12039 1.12687 1.14562 1.15938 1.16281 1.18484 1.20458 1.20910 1.21676 1.24556 1.25452 1.26328 1.28685 1.29304 1.30229 1.32873 1.33426 1.34477 1.35204 1.36276 1.39057 1.40173 1.41153 1.43880 1.45150 1.47948 1.49024 1.49547 1.51408 1.53650 1.54496 1.55115 1.59028 1.59768 1.61986 1.62208 1.63298 1.66042 1.68769 1.73161 1.73821 1.77129 1.87533 1.88396 1.88462 1.88860 1.89303 1.90223 1.98365 1.99942 2.06624 2.07184 2.08159 2.11057 2.13125 2.14707 2.15709 2.16827 2.19859 2.21510 2.23156 2.24631 2.35739 2.36830 2.37810 2.39762 2.40328 2.41485 2.44486 2.47566 2.48775 2.51013 2.55879 2.56481 2.58102 2.61690 2.65283 2.66813 2.67381 2.68535 2.73018 2.91311 2.94078 2.95321 2.96573 2.97404 2.98118 2.98437 2.98812 2.99114 3.00090 3.00754 3.02090 3.03671 3.05035 3.06586 3.10107 3.11360 3.13127 3.14221 3.15038 3.16426 3.17315 3.19099 3.20676 3.21305 3.23238 3.49223 3.53268 3.54170 3.54553 3.56203 3.57040 3.59109 3.61613 3.63672 3.68141 3.69058 3.72996 3.74658 3.75693 3.76201 3.77535 3.78661 3.80002 3.82254 4.80758 4.83066 4.86044 4.86696 4.87072 4.88798 4.90407 4.90901 4.93823 5.15971 5.22456 5.24316 5.25802 5.28131 5.29689 5.33496 5.37646 5.48442 5.49281 5.49562 5.51013 5.52433 5.54282 5.54628 5.55647 5.59592 5.72174 49.71420 49.75321 49.75962 49.76220 49.77027 49.77962 49.79052 49.79363 49.81874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.751051 0.423252 0.346713 0.488164 0.329194 0.369370 -0.576662 0.312862 -0.536031 0.420673 0.312312 0.413464 -0.593161 0.321203 -0.688636 0.333336 -0.705383 0.334070 -0.732621 0.346534 0.397649 -0.703461 0.368097 0.331005 -0.730554 0.345252 0.401718 0.422695 1.00000 0.7993 0.6279 0.6043 1.1825 -33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174 2.7568 -13.3263 10.5694 8.8019 -3.2630 2.5174 -17.7336 -5.1695 0.8273 7.4653 41.1656 10.0670 13.2707 -2.9974 -0.5326 -3.2628 -644.7147 -735.6376 -362.9616 18.3055 -68.9484 52.1050 38.9558 -1.3371 -11.3114 -306.3532 -288.3469 -109.2133 14.9598 11.0539 49.6489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6644784 RMSD=4.308e-09 Dipole=-0.2519955,-0.3713208,0.1227111 Quadrupole=-2.2887015,-4.2689998,6.5577014,7.6702353,4.7143026,-4.469812 PG=C01 [X(H19O9)] 0 -2.3523013552 -1.2915159988 -0.7132781644 0 -2.521208983 -0.3820161357 -0.3403953866 0 -3.2050348776 -1.6762717411 -0.9468039585 0 2.2440255691 1.1198139229 0.6217440888 0 0.9766259052 -1.9775572909 0.1178232664 0 -1.3310318162 -1.9966805733 0.5814886454 0 -2.3611694306 1.1311213029 0.3175411735 0 -1.8248835413 1.719464416 -0.2355880647 0 1.3792252112 1.7132937111 0.8472748653 0 0.7718779685 1.2290249756 1.4823984735 0 -1.9221402749 1.1131739125 1.1814391052 0 0.8694038481 1.8884542033 -0.0008291741 0 1.6189330895 -1.662981818 -0.5403280651 0 1.0903758102 -1.392074206 -1.3100574997 0 3.2139154987 0.2569329876 0.1652581237 0 4.0832075317 0.1043914394 0.548081159 0 -0.6038998956 -2.0817472318 1.2397219512 0 -0.743629444 -2.9091864436 1.7149328425 0 -0.3578201908 0.4126902008 2.3241313819 0 -0.3831536172 0.489875205 3.2851961075 0 -0.4298091575 -0.5440686438 2.0941491215 0 -0.3013679189 -0.5384880776 -2.3679357026 0 -1.1195992447 -0.9093485874 -1.9664721674 0 -0.3162270296 -0.7619273864 -3.3060029109 0 -0.0916726966 1.9769791085 -1.3060600232 0 0.0244950666 2.7136494409 -1.9178384104 0 -0.1183953259 1.1451930749 -1.8358097068 0 2.7725864715 -0.5990085165 -0.0976883629 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3523,-1.2915,-.7133;-2.5212,-.382,-.3404;-3.205,-1.6763,-.9468;2.244,1.1198,.6217;.9766,-1.9776,.1178;-1.331,-1.9967,.5815;-2.3612,1.1311,.3175;-1.8249,1.7195,-.2356;1.3792,1.7133,.8473;.7719,1.229,1.4824;-1.9221,1.1132,1.1814;.8694,1.8885,-.0008;1.6189,-1.663,-.5403;1.0904,-1.3921,-1.3101;3.2139,.2569,.1653;4.0832,.1044,.5481;-.6039,-2.0817,1.2397;-.7436,-2.9092,1.7149;-.3578,.4127,2.3241;-.3832,.4899,3.2852;-.4298,-.5441,2.0941;-.3014,-.5385,-2.3679;-1.1196,-.9093,-1.9665;-.3162,-.7619,-3.306;-.0917,1.977,-1.3061;.0245,2.7136,-1.9178;-.1184,1.1452,-1.8358;2.7726,-.599,-.0977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 634.1874280875 28 28 28 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) -0.0271255747 0.000000 0.997377 0.000000 0.964223 1.584439 0.000000 5.359386 5.088091 6.322238 0.000000 3.499020 3.871765 4.325563 3.384368 0.000000 1.793508 2.207608 2.439309 4.742910 2.353855 0.000000 2.632839 1.657733 3.192512 4.615245 4.565594 3.303634 0.000000 3.093923 2.216320 3.733855 4.201264 4.652024 3.836826 0.969382 0.000000 5.038700 4.584133 5.976898 1.072829 3.783724 4.602178 3.822315 3.382151 0.000000 4.575436 4.094197 5.491594 1.708763 3.490868 3.954623 3.344019 3.152012 1.003379 0.000000 3.091525 2.215955 3.735806 4.203599 4.368838 3.221885 0.969220 1.544349 3.372065 2.713251 0.000000 4.582486 4.094703 5.495743 1.693514 3.869318 4.502808 3.333394 2.709770 1.004928 1.626137 3.129143 0.000000 3.992318 4.338389 4.841081 3.079790 0.971946 3.173660 4.938033 4.836702 3.658160 3.629412 4.817751 3.669544 0.000000 3.495466 3.873501 4.320101 3.372291 1.547441 3.131567 4.574796 4.397146 3.792206 3.843099 4.643175 3.539036 0.972238 0.000000 5.843996 5.792719 6.795358 1.376092 3.162382 5.090046 5.645261 5.262050 2.439718 2.939961 5.305171 2.861150 2.593818 3.066790 0.000000 6.704876 6.681639 7.650093 2.102165 3.764370 5.807720 6.529726 6.174799 3.160633 3.619759 6.122335 3.716546 3.221939 3.827418 0.962024 0.000000 2.737806 3.010304 3.422164 4.329269 1.941024 0.984494 3.776366 4.256354 4.299899 3.593448 3.456686 4.412719 2.878355 3.138088 4.604304 5.217906 0.000000 3.331800 3.710897 3.829287 5.133614 2.525464 1.569205 4.570911 5.137903 5.160103 4.413120 4.225268 5.344443 3.495845 3.849126 5.299808 5.808748 0.964368 0.000000 4.013494 3.522998 4.813461 3.188691 3.515939 3.128740 2.925057 3.226778 2.624881 1.628231 2.059981 3.014863 4.052295 4.308338 4.176397 4.792925 2.731065 3.399241 0.000000 4.799864 4.298417 5.528565 3.793794 4.239042 3.793609 3.623633 3.998299 3.247490 2.265065 2.680070 3.784559 4.824705 5.179708 4.767303 5.252502 3.293317 3.761554 0.964492 0.000000 3.483720 3.213599 4.269796 3.476474 2.817590 2.282636 3.113318 3.535179 3.150077 2.227589 2.409677 3.463244 3.519912 3.823441 4.199875 4.814369 1.767713 2.415796 0.986642 1.577913 0.000000 2.740670 3.010498 3.427163 4.262297 3.143753 3.447555 3.773879 3.459242 4.269952 4.370473 4.237092 3.586635 2.879617 1.945422 4.405336 5.304804 3.935526 4.741901 4.787841 5.746488 4.463937 0.000000 1.798917 2.210592 2.444777 4.704289 3.143170 2.778327 3.304804 3.225530 4.586889 4.477168 3.826750 3.955703 3.178271 2.355397 4.968283 5.866843 3.452556 4.206358 4.553831 5.484542 4.134959 0.983978 0.000000 3.338905 3.714984 3.840190 5.052033 3.856399 4.203217 4.571159 4.226204 5.123572 5.298741 5.121728 4.399365 3.493666 2.521788 5.054665 5.912656 4.742182 5.477517 5.751510 6.709351 5.405738 0.964425 1.568911 0.000000 4.018071 3.521365 4.813349 3.147483 4.336711 4.570429 2.915848 2.053349 2.621054 3.013413 3.206934 1.623309 4.094122 3.570403 4.006276 4.937008 4.818365 5.781527 3.961833 4.834881 4.246344 2.738453 3.134273 3.398795 0.000000 4.810559 4.307213 5.535719 3.730430 5.201720 5.501936 3.632177 2.690459 3.237570 3.784746 3.994550 2.251609 4.857434 4.285145 4.532896 5.418684 5.775889 6.738199 4.840959 5.672999 5.187983 3.299269 3.799662 3.758022 0.964599 0.000000 3.491127 3.215921 4.275317 3.408995 3.842827 4.145502 3.109205 2.408858 3.124828 3.436585 3.515439 2.212541 3.547172 2.859243 3.987176 4.941626 4.484167 5.425558 4.230720 5.169549 4.288958 1.775224 2.289241 2.416136 0.986518 1.577086 0.000000 5.207974 5.303797 6.132981 1.936830 2.274273 4.387989 5.433343 5.150831 2.860271 3.137071 5.158313 3.133521 1.630609 2.220051 0.998273 1.621579 3.922734 4.581080 4.085118 4.752712 3.881045 3.821895 4.328715 4.456523 4.037308 4.673185 3.797510 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6519,.7564,-.1865;2.5571,-.2311,-.0839;3.5929,.9557,-.2539;-2.5081,-.6513,.1524;-.502,2.0319,.6316;1.6714,1.3302,1.2013;1.9691,-1.7701,.0998;1.3829,-2.0307,-.627;-1.8399,-1.4859,.2419;-1.2196,-1.3622,1.0208;1.4433,-1.8702,.9078;-1.2844,-1.5543,-.5927;-1.1137,2.081,-.1221;-.5721,1.8979,-.9085;-3.1865,.5221,-.0857;-4.0367,.7863,.2788;.9087,1.4216,1.817;1.1776,2.0273,2.5176;-.0434,-1.1201,2.1204;-.1554,-1.4543,3.0182;.2772,-.1889,2.1806;.7021,1.0276,-2.0933;1.5283,1.0537,-1.5595;.8841,1.4811,-2.9247;-.217,-1.537,-1.8156;-.4253,-2.0282,-2.6193;.0678,-.6304,-2.0804;-2.529,1.273,-.0667; 0.8252680 0.6359211 0.6225912 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= 522 RedAO= T EigKep= 1.01D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.672265054968 -688.690737289792 -0.018472234824 -688.690831411142 -0.000094121350 -688.690873724598 -0.000042313457 -688.690882144626 -0.000008420027 -688.690882393898 -0.000000249272 -688.690882430557 -0.000000036659 -688.690882434134 -0.000000003577 -688.690882434184 -0.000000000050 -688.690882434 9 6.863720506934e+02 -2.883355430886e+03 8.741321952459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2115.100S Tue Aug 1 13:18:15 2023 -19.32243 -19.29431 -19.29370 -19.28551 -19.28467 -19.27824 -19.27703 -19.26194 -19.25098 -1.22829 -1.18429 -1.18322 -1.17376 -1.16771 -1.16525 -1.16158 -1.14546 -1.13643 -0.73288 -0.72811 -0.71047 -0.70780 -0.70152 -0.69541 -0.69198 -0.68328 -0.67189 -0.66342 -0.60347 -0.58124 -0.57515 -0.55885 -0.55081 -0.54970 -0.53701 -0.52726 -0.51552 -0.49339 -0.49234 -0.48513 -0.47880 -0.47811 -0.47567 -0.45823 -0.45007 -0.14382 -0.11071 -0.10301 -0.09068 -0.07847 -0.07522 -0.04563 -0.03317 -0.02935 -0.02564 -0.01781 -0.01248 -0.00583 0.00006 0.00937 0.02272 0.02440 0.03102 0.03225 0.04505 0.04662 0.05160 0.06127 0.07307 0.08098 0.08299 0.08727 0.08896 0.09202 0.09587 0.10518 0.10738 0.11287 0.11511 0.12229 0.12540 0.12720 0.13452 0.13686 0.14321 0.14746 0.15972 0.16804 0.17227 0.17804 0.18529 0.21637 0.23017 0.24465 0.27286 0.28781 0.29091 0.30888 0.31940 0.32637 0.34142 0.34879 0.35009 0.35389 0.36639 0.36920 0.37835 0.37934 0.38411 0.39616 0.40202 0.40744 0.41539 0.42439 0.43002 0.43975 0.44285 0.45274 0.46651 0.47793 0.50375 0.50416 0.51333 0.51853 0.53604 0.54108 0.55112 0.56013 0.56429 0.57696 0.58780 0.60571 0.61732 0.63725 0.66443 0.68189 0.68936 0.69373 0.70109 0.70982 0.71603 0.72300 0.72877 0.73305 0.73784 0.74409 0.74661 0.75089 0.75862 0.77526 0.77853 0.79113 0.79610 0.80149 0.80787 0.81387 0.81896 0.82996 0.83718 0.84283 0.84945 0.86376 0.86742 0.87149 0.87820 0.87914 0.89024 0.90180 0.90432 0.90993 0.91721 0.92871 0.93385 0.94897 0.96068 0.96693 0.97886 0.98619 0.99492 1.00575 1.01878 1.02304 1.02881 1.03276 1.03956 1.04404 1.05485 1.08453 1.09840 1.10065 1.10352 1.11490 1.11813 1.12870 1.14747 1.15377 1.15917 1.16465 1.17519 1.18386 1.19671 1.21186 1.21550 1.21777 1.24180 1.25041 1.29150 1.29592 1.30957 1.31536 1.33205 1.33421 1.35036 1.36041 1.36473 1.37492 1.38789 1.40141 1.42286 1.42662 1.43386 1.44020 1.45442 1.48886 1.50790 1.51384 1.51957 1.54047 1.54212 1.55622 1.56162 1.57900 1.59736 1.63362 1.64696 1.65938 1.68056 1.70583 1.72038 1.73115 1.78694 1.79997 1.83391 1.85213 1.86675 1.88682 1.91783 2.00024 2.01079 2.03279 2.05389 2.06636 2.08202 2.09774 2.12143 2.14834 2.16484 2.54817 2.56142 2.57655 2.59661 2.60889 2.62075 2.63221 2.65204 2.67016 2.67656 2.69655 2.70934 2.74014 2.76187 2.82354 2.83392 2.86357 2.88467 2.91225 2.92375 2.99398 3.00258 3.01276 3.03214 3.04761 3.05255 3.06186 3.08198 3.09108 3.09802 3.12014 3.14064 3.16234 3.17764 3.17797 3.18043 3.18464 3.20298 3.20860 3.23033 3.23888 3.25444 3.26872 3.27234 3.27930 3.28399 3.28803 3.29902 3.31425 3.31905 3.32415 3.33107 3.33897 3.34818 3.35893 3.37159 3.38142 3.38556 3.39337 3.40473 3.41717 3.44503 3.44850 3.46695 3.63563 3.64792 3.65368 3.68714 3.69339 3.69843 3.74539 3.78786 3.82254 3.84408 3.85465 3.86262 3.87135 3.90249 3.92819 3.93397 3.93727 3.95153 3.96765 3.98587 3.99767 4.01653 4.02441 4.03707 4.03895 4.05234 4.12593 4.15531 4.17943 4.19186 4.20429 4.20949 4.22430 4.23446 4.23986 4.26394 4.26911 4.30098 4.41622 4.47525 4.47692 4.49144 4.49921 4.51070 4.53454 4.56750 4.61728 4.65728 4.65949 4.67649 4.68412 4.69278 4.70379 4.71330 4.72685 4.73800 4.74825 4.91205 4.96762 4.97987 4.99135 5.00347 5.01285 5.01924 5.02796 5.03997 5.04610 5.05249 5.07562 5.07896 5.09622 5.10165 5.10465 5.10895 5.11676 5.12401 5.12545 5.15285 5.15882 5.16950 5.18248 5.19131 5.19528 5.20524 5.21570 5.22201 5.23244 5.26853 5.27474 5.28821 5.29457 5.30755 5.31346 5.32655 5.33162 5.33460 5.35270 5.39080 5.39525 5.40406 5.41046 5.41547 5.42389 5.42677 5.43335 5.43913 5.44701 5.46158 5.46861 5.47062 5.48335 5.51491 5.52564 5.54144 5.57527 5.59266 5.60683 5.61440 5.62160 5.62851 5.63569 5.64520 5.65814 5.67442 5.68315 5.69375 5.72671 5.73351 6.54266 6.67787 6.78473 6.78701 6.81248 6.81872 6.82499 6.82641 6.85440 6.86514 6.88209 6.88711 6.89983 6.91225 6.93585 6.94682 6.96062 6.98567 7.02692 14.21421 14.21871 14.22138 14.22487 14.22857 14.23343 14.23569 14.25319 14.25786 14.26322 14.27046 14.27344 14.27636 14.28447 14.28746 14.29190 14.30349 14.30571 14.31254 14.32438 14.33164 14.33293 14.33472 14.34447 14.36052 14.37296 14.39142 14.52017 14.52381 14.53045 14.54115 14.54271 14.55603 14.56376 14.57855 14.66021 14.77553 14.87443 14.88053 14.88525 14.89244 14.89426 14.90325 14.95352 14.96023 49.83117 49.85461 49.86094 49.87527 49.90989 49.92883 49.93143 49.94245 49.96252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.764425 0.480071 0.302115 0.552051 0.321769 0.394771 -0.549899 0.279471 -0.671691 0.484911 0.279803 0.481234 -0.609396 0.315058 -0.676190 0.262732 -0.679130 0.293504 -0.703445 0.298915 0.418837 -0.678795 0.392779 0.292460 -0.698252 0.298647 0.420366 0.461730 1.00000 0.6675 0.5275 0.5600 1.0186 -32.6196 -48.4427 -25.6947 8.4674 -3.0426 2.4042 2.9661 -12.8570 9.8909 8.4674 -3.0426 2.4042 -18.2871 -5.4451 0.8788 6.9052 39.4227 9.4061 12.5867 -3.0007 -0.4382 -3.1152 -639.0577 -729.4932 -366.6986 16.9989 -66.2929 49.6968 38.6558 -0.9538 -11.5764 -301.6643 -288.5448 -108.9773 14.1038 10.8126 48.6060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6908824 RMSD=7.522e-09 Dipole=-0.2112769,-0.3175248,0.1229827 Quadrupole=-1.9792844,-4.1324888,6.1117732,7.4559027,4.5060705,-4.2460582 PG=C01 [X(H19O9)] 0 -2.3523013552 -1.2915159988 -0.7132781644 0 -2.521208983 -0.3820161357 -0.3403953866 0 -3.2050348776 -1.6762717411 -0.9468039585 0 2.2440255691 1.1198139229 0.6217440888 0 0.9766259052 -1.9775572909 0.1178232664 0 -1.3310318162 -1.9966805733 0.5814886454 0 -2.3611694306 1.1311213029 0.3175411735 0 -1.8248835413 1.719464416 -0.2355880647 0 1.3792252112 1.7132937111 0.8472748653 0 0.7718779685 1.2290249756 1.4823984735 0 -1.9221402749 1.1131739125 1.1814391052 0 0.8694038481 1.8884542033 -0.0008291741 0 1.6189330895 -1.662981818 -0.5403280651 0 1.0903758102 -1.392074206 -1.3100574997 0 3.2139154987 0.2569329876 0.1652581237 0 4.0832075317 0.1043914394 0.548081159 0 -0.6038998956 -2.0817472318 1.2397219512 0 -0.743629444 -2.9091864436 1.7149328425 0 -0.3578201908 0.4126902008 2.3241313819 0 -0.3831536172 0.489875205 3.2851961075 0 -0.4298091575 -0.5440686438 2.0941491215 0 -0.3013679189 -0.5384880776 -2.3679357026 0 -1.1195992447 -0.9093485874 -1.9664721674 0 -0.3162270296 -0.7619273864 -3.3060029109 0 -0.0916726966 1.9769791085 -1.3060600232 0 0.0244950666 2.7136494409 -1.9178384104 0 -0.1183953259 1.1451930749 -1.8358097068 0 2.7725864715 -0.5990085165 -0.0976883629