Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF51 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3507,-.9298,.9126;-1.3182,2.8127,-.6343;-2.0082,-.7922,.4043;2.6216,-2.2518,-1.2392;3.3942,-2.7299,-1.5477;3.2713,.3407,-.3218;4.0085,.8036,-.7273;2.945,-1.4176,-.8523;3.1392,.7459,.5758;-.4453,2.9994,-1.0518;-.6045,3.5377,-1.8307;-2.8098,-.6438,-.1451;-2.9507,.3155,-.1285;2.6691,1.5866,1.934;2.0971,2.3714,1.6925;-2.0154,-4.8586,-1.0173;-2.2837,-1.9203,-2.2155;-2.5596,-1.3343,-1.3944;-1.4186,-1.5538,-2.6379;.1783,.509,3.1752;1.097,.7613,3.0095;-.0278,-.1398,2.4747;-1.4499,-4.1815,-1.3945;-.6925,-4.0471,-.7927;-2.0654,-2.8583,-1.8939;-1.3028,2.555,2.6433;-.7711,1.7434,2.9118;-1.7245,2.8857,3.4403;.6885,-3.4093,.1763;1.0568,-3.9753,.8595;1.4495,-3.0696,-.3557;-.0817,-1.0601,-3.0962;.271,-.4103,-2.4443;.5948,-1.7362,-3.1907;-2.6209,2.2489,.3465;-3.428,2.7698,.3498;-2.2322,2.3279,1.2552;1.0572,3.5588,1.3674;.2712,3.4536,1.9277;.7059,3.5692,.4656;.6891,.5673,-1.1352;.3226,1.479,-1.1816;-.0147,-1.8358,.7765;1.6525,.6305,-.9782;.0631,-.3766,.2147;3.362,1.9215,2.5089; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521552/Gau-255482.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521552/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF51/opt-b3lyp.chk #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 14H2OH3O CONF51 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 9 10 10 12 12 14 14 15 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 29 32 32 33 35 35 38 38 41 41 41 3 22 43 45 10 35 12 5 8 31 7 8 9 44 14 11 42 13 18 15 46 38 23 18 19 25 32 21 22 27 24 25 29 27 28 37 30 31 43 33 34 41 36 37 39 40 42 44 45 1.7391 1.7801 0.9758 0.982 0.9855 1.7253 0.9831 0.9595 0.9748 1.6802 0.9603 1.8654 0.9937 1.7708 1.665 0.9601 1.7082 0.9698 1.4492 1.0008 0.9606 1.6115 0.9594 1.0458 1.0301 1.0154 1.4971 0.9671 0.9768 1.5794 0.9767 1.5425 1.8035 1.0067 0.9604 1.6859 0.9606 0.9887 1.8251 0.9857 0.9612 1.6866 0.9607 0.9915 0.971 0.9679 0.9837 0.9781 1.7621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 22 22 43 1 5 5 8 7 7 7 8 8 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 1 16 16 24 27 27 28 24 24 24 30 30 31 19 19 33 2 2 36 15 15 39 33 33 33 42 42 44 6 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 44 22 43 45 43 45 45 12 8 31 31 8 9 44 9 44 44 11 42 42 13 18 18 15 46 46 19 25 25 22 27 27 20 24 25 25 28 37 37 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 45 44 45 45 41 113.218 111.1579 98.5907 118.1588 107.2862 106.1928 162.249 106.6695 119.2246 116.0562 117.9443 106.6785 117.796 128.1693 83.6214 98.4295 107.6381 105.1706 120.7897 104.9691 105.6075 120.7369 111.1307 117.425 106.4574 110.1332 109.0087 106.1367 104.5281 109.7876 105.8259 164.2391 108.171 119.8328 113.0145 106.7546 113.714 119.1777 117.8611 114.9458 100.7539 106.8622 114.947 100.2106 109.5428 115.2542 106.0741 117.3335 101.4763 106.4376 109.0308 115.4725 104.1849 114.091 113.9631 101.3061 108.3448 113.5943 105.1641 161.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 4 6 14 12 17 23 17 20 4 32 26 10 1 1 10 4 6 14 12 17 23 17 20 4 32 26 10 1 1 2 8 9 15 18 19 24 25 27 31 33 37 42 43 45 2 8 9 15 18 19 24 25 27 31 33 37 42 43 45 35 6 14 38 17 32 29 23 26 29 41 35 41 29 41 35 6 14 38 17 32 29 23 26 29 41 35 41 29 41 1 1 1 1 4 1 2 1 3 2 4 1 3 6 4 1 1 1 1 4 1 2 1 3 2 4 1 3 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.7658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5078 175.1403 175.7198 173.6355 173.7464 167.4765 173.0237 178.4837 170.816 179.5235 177.68 172.3939 173.1315 180.6294 173.654 190.8608 190.334 176.4535 174.3468 177.1782 184.3317 188.8287 187.2214 180.8008 190.2832 190.8246 184.197 189.6178 174.6005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 22 43 45 3 43 45 3 3 3 22 22 22 45 45 45 3 3 3 22 22 22 43 43 43 5 5 5 31 31 31 5 5 5 8 8 8 7 7 8 8 44 44 11 11 42 42 1 1 7 8 9 2 2 2 11 11 11 3 3 13 13 9 9 46 46 18 18 19 19 18 18 25 25 21 27 21 21 22 22 16 16 16 25 25 25 27 27 28 28 19 19 19 34 34 34 33 42 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 3 3 6 6 6 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 32 32 32 32 32 32 41 41 41 3 3 3 22 22 22 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 6 6 6 6 6 6 29 29 29 29 29 29 14 14 14 14 14 14 35 35 35 35 12 12 44 44 44 41 41 41 41 41 41 17 17 17 17 38 38 38 38 23 23 23 23 32 32 32 32 22 22 26 26 26 26 29 29 29 29 29 29 35 35 35 35 41 41 41 41 41 41 44 44 44 12 12 12 20 20 20 24 30 31 24 30 31 24 30 31 33 42 44 33 42 44 33 42 44 7 9 44 7 9 44 24 30 43 24 30 43 15 46 15 46 15 46 36 37 36 37 13 18 41 41 41 33 44 45 33 44 45 19 25 19 25 39 40 39 40 16 24 16 24 33 34 33 34 1 1 28 37 28 37 30 31 43 30 31 43 2 36 2 36 42 44 45 42 44 45 6 6 6 134.3585 -89.8631 21.2917 -85.0979 142.4412 22.5835 6.031 -123.3992 122.9645 145.3076 15.8775 -97.7588 -96.6901 133.8798 20.2435 -63.7207 58.0717 177.445 178.9643 -59.2432 60.1301 50.198 171.9904 -68.6363 31.1345 -120.3552 147.2495 172.6318 21.1421 -71.2532 -92.917 44.0436 162.9468 136.2937 -86.7457 32.1575 81.6852 -40.0985 -121.4752 116.7411 -38.337 -160.1207 -27.3408 -142.3673 -158.297 86.6765 -83.3211 45.2873 174.5882 56.287 -71.4517 83.6671 -144.1494 -29.4638 -37.5918 94.5917 -150.7227 -58.9614 54.603 58.6344 172.1988 127.0829 11.4648 -101.7464 142.6354 71.0189 -58.4736 -173.3887 57.1189 10.0456 127.6126 -105.6704 11.8966 -66.7844 49.1251 -113.982 110.0906 135.0893 -0.8382 23.2897 152.9479 -102.6649 157.2406 -73.1012 31.286 -89.0485 149.5286 140.4567 19.0338 -82.6874 149.0944 37.9226 154.9408 26.7226 -84.4492 -96.7932 135.038 13.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1472.9782413473 46 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= 516 RedAO= T EigKep= 9.99D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 49 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00069 0.00080 0.00144 0.00239 0.00268 0.00307 0.00348 0.00377 0.00389 0.00441 0.00467 0.00493 0.00629 0.00714 0.00752 0.00802 0.00844 0.01045 0.01102 0.01231 0.01487 0.01578 0.01702 0.01758 0.01845 0.01991 0.02071 0.02257 0.02291 0.02332 0.02556 0.02720 0.02792 0.02910 0.03052 0.03178 0.03264 0.03634 0.03704 0.03891 0.04082 0.04200 0.04320 0.04502 0.04598 0.04758 0.04989 0.05116 0.05159 0.05335 0.05489 0.05803 0.05875 0.05946 0.06029 0.06275 0.06398 0.06600 0.06705 0.06854 0.06985 0.07130 0.07281 0.07303 0.07702 0.07739 0.08006 0.08125 0.08276 0.08456 0.08722 0.09070 0.09379 0.09458 0.09757 0.10042 0.10141 0.10464 0.10705 0.10945 0.11300 0.11520 0.11720 0.12080 0.12232 0.12630 0.13023 0.13348 0.14211 0.14784 0.15377 0.15716 0.16888 0.17683 0.19433 0.20996 0.27222 0.36361 0.39367 0.40643 0.42436 0.44179 0.46417 0.47049 0.48149 0.48370 0.48827 0.48883 0.49017 0.49936 0.50221 0.50472 0.51057 0.51471 0.52023 0.53035 0.53366 0.54006 0.54387 0.55045 0.55173 0.55365 0.55382 0.55426 0.55497 0.55508 0.55628 0.55995 0.56973 1.93705 2.17756 -3.39482360e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.30725 3.40988 1.84906 1.85673 1.86027 3.36953 1.85992 1.81723 1.84642 3.20752 1.82111 3.49429 1.87460 3.42641 3.23233 1.82078 3.36863 1.84458 2.72338 1.88891 1.82095 3.11419 1.81712 1.99044 1.91619 1.90894 2.93872 1.83717 1.84764 3.06253 1.85235 2.96446 3.38351 1.89770 1.82045 3.23922 1.82099 1.86981 3.42581 1.85872 1.81741 3.31059 1.82185 1.87573 1.84072 1.83647 1.85520 1.85054 3.38458 1.85257 2.03861 1.76635 2.03629 1.88641 1.85991 2.82927 1.87433 2.18373 2.19211 2.01754 1.85651 2.07780 2.10034 1.59419 1.80876 1.86930 1.92721 2.08065 1.84654 1.82726 2.13666 1.94204 2.07293 1.86759 1.90358 1.90950 1.87668 1.83474 1.95713 1.92738 2.91150 1.89727 2.19124 2.15028 1.87023 1.96779 2.09679 2.08759 2.10569 1.61577 1.86412 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0.00003 0.00011 0.00020 0.00029 0.00020 -0.00017 0.00008 -0.00028 -0.00007 0.00004 -0.00008 0.00004 0.00002 0.00005 0.00018 0.00014 0.00010 0.00006 -0.00010 -0.00015 -0.00012 0.00015 0.00010 0.00013 0.00002 0.00006 -0.00008 -0.00004 -0.00003 -0.00003 0.00003 -0.00012 -0.00012 -0.00006 0.00034 0.00029 0.00022 0.00017 0.00011 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00019 0.00000 0.00010 -0.00001 -0.00007 0.00009 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00007 0.00000 0.00003 -0.00003 -0.00000 0.00016 0.00001 -0.00001 0.00001 -0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00008 0.00001 0.00002 0.00020 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00007 -0.00001 0.00010 -0.00021 -0.00002 -0.00014 0.00001 0.00002 -0.00016 0.00009 -0.00007 -0.00014 0.00018 -0.00009 -0.00000 0.00002 -0.00006 0.00003 -0.00004 0.00010 0.00006 0.00007 0.00005 0.00001 -0.00011 0.00001 0.00002 0.00005 -0.00010 0.00009 -0.00017 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-0.00005 0.00004 0.00002 0.00001 0.00013 0.00022 0.00034 -0.00054 -0.00051 -0.00069 -0.00066 -0.00020 -0.00009 -0.00015 -0.00003 0.00013 0.00009 0.00008 -0.00003 0.00002 -0.00008 0.00060 0.00055 0.00066 0.00049 0.00044 0.00055 -0.00007 0.00011 -0.00015 0.00003 -0.00004 -0.00005 0.00012 -0.00010 -0.00011 0.00005 0.00033 0.00021 0.00010 3.30742 3.40999 1.84905 1.85675 1.86026 3.36954 1.85989 1.81722 1.84641 3.20733 1.82112 3.49439 1.87459 3.42634 3.23242 1.82078 3.36866 1.84458 2.72334 1.88893 1.82094 3.11412 1.81712 1.99047 1.91616 1.90894 2.93887 1.83718 1.84763 3.06254 1.85235 2.96441 3.38349 1.89770 1.82045 3.23914 1.82100 1.86983 3.42601 1.85872 1.81740 3.31059 1.82185 1.87573 1.84072 1.83648 1.85519 1.85055 3.38455 1.85259 2.03869 1.76634 2.03639 1.88620 1.85989 2.82913 1.87434 2.18375 2.19195 2.01762 1.85644 2.07766 2.10052 1.59411 1.80876 1.86931 1.92715 2.08068 1.84650 1.82736 2.13672 1.94211 2.07298 1.86760 1.90346 1.90951 1.87670 1.83479 1.95703 1.92747 2.91133 1.89728 2.19127 2.15024 1.87023 1.96774 2.09691 2.08754 2.10585 1.61571 1.86400 2.02587 1.72073 1.98338 2.17194 1.90269 2.07859 1.79574 1.85985 1.93357 2.04263 1.82292 1.80315 2.22444 1.83850 1.88078 1.91874 1.78829 2.84357 2.93784 3.04939 3.02380 2.99841 3.00376 3.00844 2.93887 3.06705 3.10949 2.96028 3.30319 3.02532 2.99862 3.00428 3.24576 2.97183 3.28229 3.26497 3.08311 3.08440 3.16402 3.11545 3.24643 3.30571 3.18470 3.53886 3.31728 3.08747 3.28114 3.15940 2.36208 -1.61616 0.39439 -1.31073 2.66623 0.57236 0.42393 -1.77296 2.53666 2.76184 0.56495 -1.40862 -1.46622 2.62008 0.64651 -0.95873 0.95969 2.95228 -2.87313 -0.95471 1.03788 1.18155 3.09998 -1.19063 0.31864 -2.00781 2.44460 -2.98908 0.96765 -0.86312 -1.66220 0.90425 2.97842 1.78110 -1.93563 0.13853 1.52293 -0.65705 -2.32941 1.77379 -0.65072 -2.83070 -0.38380 -2.41716 -2.72746 1.52237 -1.58820 0.69060 -3.06380 1.11650 -1.00788 1.40826 -2.44861 -0.50508 -0.73208 1.69424 -2.64542 -1.26420 0.74095 0.80179 2.80694 2.23286 0.18832 -1.70037 2.53828 2.01820 -0.81006 -2.23713 1.21780 0.79471 -3.11461 -1.23434 1.13952 -1.28759 0.82671 -1.94332 1.94173 2.33748 -0.06066 -0.44908 2.00452 -2.54889 2.36794 -1.46165 0.26813 -1.44162 2.66113 2.57254 0.39211 -1.72458 2.33984 0.24229 1.99146 -0.22731 -2.32486 -2.25027 1.87985 -0.14371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001458 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.680476e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 9 10 10 12 12 14 14 15 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 29 32 32 33 35 35 38 38 41 41 41 3 22 43 45 10 35 12 5 8 31 7 8 9 44 14 11 42 13 18 15 46 38 23 18 19 25 32 21 22 27 24 25 29 27 28 37 30 31 43 33 34 41 36 37 39 40 42 44 45 1.7501 1.8044 0.9785 0.9825 0.9844 1.7831 0.9842 0.9616 0.9771 1.6973 0.9637 1.8491 0.992 1.8132 1.7105 0.9635 1.7826 0.9761 1.4411 0.9996 0.9636 1.648 0.9616 1.0533 1.014 1.0102 1.5551 0.9722 0.9777 1.6206 0.9802 1.5687 1.7905 1.0042 0.9633 1.7141 0.9636 0.9895 1.8129 0.9836 0.9617 1.7519 0.9641 0.9926 0.9741 0.9718 0.9817 0.9793 1.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 22 22 43 1 5 5 8 7 7 7 8 8 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 1 16 16 24 27 27 28 24 24 24 30 30 31 19 19 33 2 2 36 15 15 39 33 33 33 42 42 44 6 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 44 22 43 45 43 45 45 12 8 31 31 8 9 44 9 44 44 11 42 42 13 18 18 15 46 46 19 25 25 22 27 27 20 24 25 25 28 37 37 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 45 44 45 45 41 106.1443 116.8039 101.2045 116.6709 108.0836 106.565 162.1053 107.3912 125.1184 125.5985 115.5963 106.37 119.0492 120.3404 91.3405 103.6342 107.1028 110.4211 119.2125 105.7987 104.6941 122.4214 111.2708 118.7699 107.0051 109.067 109.4062 107.5261 105.1228 112.1351 110.4309 166.8168 108.7056 125.549 123.2018 107.1565 112.7461 120.1373 119.6101 120.6472 92.577 106.8063 116.0735 98.5844 113.6338 124.4474 109.0133 119.1006 102.8895 106.5633 110.7862 117.0365 104.447 103.3043 127.4523 105.3465 107.7656 109.9283 102.4612 162.9188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 10 4 6 14 12 17 23 17 20 4 32 26 10 1 1 10 4 6 14 12 17 23 17 20 4 32 26 10 1 2 8 9 15 18 19 24 25 27 31 33 37 42 43 45 2 8 9 15 18 19 24 25 27 31 33 37 42 43 35 6 14 38 17 32 29 23 26 29 41 35 41 29 41 35 6 14 38 17 32 29 23 26 29 41 35 41 29 1 1 1 1 4 1 2 1 3 2 4 1 3 6 4 1 1 1 1 4 1 2 1 3 2 4 1 3 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7216 173.2514 171.8081 172.101 172.3744 168.3809 175.7341 178.1604 169.601 189.2535 173.3309 171.8157 172.1388 185.9742 170.2747 188.058 187.0599 176.6508 176.7226 181.2825 178.5096 186.0038 189.4024 182.4696 202.7808 190.063 176.8958 187.9962 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 43 45 3 43 45 3 3 3 22 22 22 45 45 45 3 3 3 22 22 22 43 43 43 5 5 5 31 31 31 5 5 5 8 8 8 7 7 8 8 44 44 11 11 42 42 1 1 7 8 9 2 2 2 11 11 11 3 3 13 13 9 9 46 46 18 18 19 19 18 18 25 25 21 27 21 21 22 22 16 16 16 25 25 25 27 27 28 28 19 19 19 34 34 34 33 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 3 3 6 6 6 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 32 32 32 32 32 32 41 41 3 3 3 22 22 22 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 6 6 6 6 6 6 29 29 29 29 29 29 14 14 14 14 14 14 35 35 35 35 12 12 44 44 44 41 41 41 41 41 41 17 17 17 17 38 38 38 38 23 23 23 23 32 32 32 32 22 22 26 26 26 26 29 29 29 29 29 29 35 35 35 35 41 41 41 41 41 41 44 44 12 12 12 20 20 20 24 30 31 24 30 31 24 30 31 33 42 44 33 42 44 33 42 44 7 9 44 7 9 44 24 30 43 24 30 43 15 46 15 46 15 46 36 37 36 37 13 18 41 41 41 33 44 45 33 44 45 19 25 19 25 39 40 39 40 16 24 16 24 33 34 33 34 1 1 28 37 28 37 30 31 43 30 31 43 2 36 2 36 42 44 45 42 44 45 6 6 135.33 -92.619 22.5765 -75.0967 152.7781 32.8012 24.3176 -101.5588 145.3585 158.2529 32.3765 -80.7062 -83.9805 150.1431 37.0604 -54.9217 54.9868 169.154 -164.6089 -54.7004 59.4668 67.7066 177.6152 -68.2177 18.229 -115.0524 140.0488 -171.2627 55.4558 -49.4429 -95.2229 51.8315 170.669 102.0282 -110.9173 7.9201 87.2848 -37.6131 -133.4579 101.6442 -37.2702 -162.1682 -21.9814 -138.4912 -156.2624 87.2278 -90.994 39.5648 -175.554 63.96 -57.7488 80.6951 -140.2918 -28.9358 -41.9381 97.075 -151.5689 -72.4316 42.4563 45.9366 160.8246 127.9331 10.7825 -97.4362 145.4132 115.6651 -46.3838 -128.1386 69.8124 45.545 -178.4493 -70.7141 65.2916 -73.7813 47.3619 -111.3485 111.2545 133.9262 -3.4709 -25.7648 114.8187 -146.0784 135.6449 -83.7716 15.3313 -82.5948 152.4653 147.4044 22.4645 -98.8086 134.0657 13.8755 114.1082 -13.0175 -133.2076 -128.9501 107.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0490676217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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5.283214 3.884081 4.693799 4.400283 3.773767 4.177460 3.575233 8.588947 6.623031 5.671858 6.662312 2.616706 3.081299 3.082261 7.757813 7.468884 7.006092 0.000000 3.538533 3.742909 3.711359 6.591164 7.466676 5.358152 6.126827 6.070783 4.671823 4.139584 5.042611 4.249576 3.821812 3.583921 3.189936 8.044936 6.405531 5.490443 6.465022 1.620621 2.181483 2.165322 7.226002 6.836802 6.652722 1.004222 0.000000 4.975273 4.221079 4.752384 8.166211 9.043518 6.793245 7.493383 7.628340 6.070576 4.774386 5.534129 5.042257 4.420551 4.817774 4.252978 9.266507 7.378631 6.389305 7.493456 3.113029 3.629147 3.704313 8.475589 8.182672 7.748450 0.963340 1.583421 0.000000 2.779427 6.728300 3.928020 2.675940 3.365576 4.731245 5.554989 3.296815 5.047139 6.734520 7.475139 4.692946 5.442868 5.880738 6.364129 3.291475 4.462533 4.482998 4.586167 4.912003 5.061861 4.016795 2.757473 1.790475 3.715914 6.906705 6.111570 7.594109 0.000000 3.362173 7.470039 4.507847 3.148241 3.695693 5.301913 6.117932 3.808515 5.526656 7.512170 8.295148 5.300243 6.063604 6.230919 6.797714 3.711904 5.254193 5.218105 5.472444 5.109774 5.284118 4.290455 3.374019 2.416477 4.464851 7.281051 6.422626 7.885815 0.963629 0.000000 3.042736 6.750491 4.429480 1.697346 2.384042 3.999900 4.753521 2.401340 4.420391 6.613517 7.329688 5.226548 5.880783 5.459331 6.013042 3.952637 4.909861 4.983488 4.833617 5.001152 4.959885 4.166561 3.369488 2.447648 4.240081 7.072893 6.267430 7.810985 0.989459 1.568113 0.000000 4.219646 4.253809 4.062428 5.142795 5.830941 5.142903 5.629788 5.072253 5.699525 4.079057 4.190772 3.997993 4.218156 6.692091 6.507669 4.827635 2.563520 3.017402 1.555101 6.522154 6.607406 5.744923 4.010500 4.296114 3.015035 6.832470 6.662721 7.745743 5.045470 6.001501 4.985245 0.000000 3.652712 3.845410 3.829400 4.434406 5.153577 4.173817 4.675673 4.239920 4.721491 3.537899 3.782900 3.974087 4.137312 5.749286 5.597676 5.086245 3.052187 3.275870 2.147600 5.797125 5.786987 5.059008 4.191013 4.253259 3.383670 6.259460 6.027231 7.199236 4.645803 5.599606 4.463668 0.983593 0.000000 5.017399 5.059557 4.982367 5.330076 5.892917 5.454431 5.817360 5.309852 6.128061 4.775988 4.772822 4.928917 5.172986 7.277831 7.135611 5.099702 3.234707 3.857224 2.243931 7.339964 7.354923 6.560201 4.372424 4.685276 3.563617 7.730081 7.547702 8.655481 5.484949 6.443201 5.328389 0.961731 1.583901 0.000000 4.095732 1.783079 3.087779 7.481149 8.417767 6.365100 7.068505 7.056904 6.072818 2.745495 3.293745 2.833862 1.881836 5.647483 4.988974 7.470415 4.780099 3.860919 4.798988 4.306326 4.809960 4.132128 6.642488 6.685213 5.461508 2.692794 3.190205 3.333814 6.771426 7.388155 7.033597 5.090527 4.837482 6.008646 0.000000 5.000065 2.404350 3.831051 8.430084 9.367523 7.298284 7.974863 8.014869 6.996234 3.378186 3.729667 3.401338 2.431663 6.502829 5.790855 8.102994 5.300194 4.389583 5.374513 5.118742 5.657940 5.006035 7.319082 7.441867 6.052957 3.193636 3.856375 3.628638 7.636665 8.240808 7.942738 5.726913 5.582666 6.622301 0.964080 0.000000 4.003146 2.225809 3.260686 7.428094 8.361339 6.202509 6.925028 6.956492 5.768409 3.053589 3.745275 3.252643 2.409905 5.096880 4.440323 7.831785 5.414428 4.453109 5.463038 3.600466 4.131630 3.613693 6.999950 6.916503 5.976817 1.714121 2.297345 2.350397 6.763637 7.291843 7.009306 5.731496 5.346512 6.655961 0.992592 1.568530 0.000000 4.803159 3.154757 5.294147 6.625250 7.361709 4.315384 4.698768 5.801605 3.626691 2.862108 3.537793 5.741313 5.161671 2.640143 1.647959 9.275889 7.245153 6.560198 6.880573 3.551840 3.175003 3.944235 8.338531 7.968105 7.642289 2.847421 2.955859 3.544385 7.223865 7.754043 7.000838 6.398813 5.606684 7.090391 3.982212 4.633732 3.471232 0.000000 4.673666 3.071315 4.959793 6.999929 7.795596 4.947901 5.449986 6.250484 4.231363 3.089662 3.827928 5.366927 4.732391 3.087224 2.191781 9.209692 7.147304 6.356500 6.909561 3.162350 3.022533 3.648965 8.296691 7.951506 7.559843 1.929322 2.201998 2.580489 7.252707 7.732436 7.156790 6.637060 5.912565 7.412443 3.452750 4.046190 2.774192 0.974067 0.000000 4.659799 2.363551 4.988277 6.527028 7.285179 4.260471 4.633786 5.729820 3.764786 1.934250 2.570431 5.328089 4.713261 3.192167 2.261895 8.891752 6.646598 6.015639 6.210460 3.976427 3.696984 4.159587 7.940581 7.661213 7.125163 3.135086 3.336227 3.941585 7.106477 7.734745 6.889834 5.645122 4.901262 6.320595 3.524717 4.179113 3.246292 0.971819 1.538041 0.000000 2.770034 3.193139 3.481505 3.790670 4.602302 2.764252 3.409675 3.291089 3.100796 2.756984 3.346748 3.950680 3.959150 4.000494 3.867961 5.822074 4.051618 3.861903 3.418412 4.323221 4.164079 3.716537 4.867286 4.609691 4.277329 4.992166 4.657061 5.946698 4.346741 5.199894 4.047722 2.696140 1.751887 3.307363 4.273875 5.164114 4.481129 4.073265 4.439296 3.521671 0.000000 3.210080 2.317607 3.611855 4.708212 5.512128 3.245395 3.799820 4.124507 3.378755 1.782601 2.404692 3.951021 3.718076 3.954481 3.579233 6.545013 4.377976 4.047341 3.755974 4.314211 4.176372 3.858978 5.585119 5.403820 4.787566 4.471147 4.314402 5.434116 5.192005 6.016106 4.957583 3.020137 2.196466 3.688299 3.634470 4.483215 3.868451 3.414123 3.782128 2.722516 0.981728 0.000000 0.978482 5.091971 2.358980 3.280502 4.203587 4.148665 5.088823 3.398404 4.225732 5.204805 6.022604 3.265353 3.861691 4.718395 5.007480 4.053344 3.834109 3.475304 3.956686 3.372367 3.663303 2.407992 3.260956 2.604640 3.439694 5.124227 4.379071 5.838487 1.812861 2.398057 2.191116 4.429658 3.914628 5.121913 5.028250 5.911957 4.961458 5.645109 5.568470 5.526964 3.242153 3.880856 0.000000 3.150928 3.845140 4.210524 3.299105 4.028078 1.813179 2.431708 2.619858 2.262662 3.265211 3.849124 4.796020 4.814409 3.436500 3.454898 6.323371 4.918018 4.761779 4.281394 4.336186 3.967893 3.826510 5.391486 4.993204 5.026262 5.295115 4.870535 6.232950 4.426579 5.216302 3.933705 3.455555 2.472757 3.899231 5.000064 5.910600 5.067693 3.982977 4.498176 3.569966 0.979263 1.584114 3.504008 0.000000 0.982541 3.684039 2.167159 3.510193 4.464232 3.331952 4.237844 3.252376 3.405941 3.676742 4.485220 2.960237 3.229149 3.937359 3.992416 4.916006 3.635262 3.203906 3.442450 3.153411 3.281953 2.306946 3.987699 3.569683 3.621762 4.362243 3.790248 5.226202 3.095583 3.837010 3.102363 3.511873 2.817404 4.279844 4.010092 4.949014 4.028887 4.399921 4.443433 4.124455 1.791042 2.317379 1.571945 2.218940 0.000000 5.121801 5.773165 6.411352 5.445209 5.929854 3.308135 3.575733 4.590407 2.332554 5.366246 6.117494 7.205158 6.991964 0.963604 1.578308 9.489497 8.457748 7.912334 8.119753 3.486929 2.535116 3.972117 8.631841 7.954024 8.494253 4.724820 4.159938 5.236205 6.620843 6.886601 6.163672 7.624540 6.671887 8.180824 6.446804 7.261005 5.827645 3.119696 3.566554 3.813203 4.928703 4.867749 5.555951 4.305043 4.876949 0.000000 H31O15(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6065,.14,-1.1934;1.847,-2.0919,1.3496;-.7147,-1.6041,-1.2902;-2.0411,3.3936,.2176;-2.4153,4.2438,.4664;.5117,3.0268,1.3511;.7398,3.5915,2.098;-1.1298,3.3616,.5684;1.3286,2.9585,.7925;1.892,-1.3792,2.0272;1.9721,-1.809,2.8857;-.8604,-2.5481,-1.0528;.0012,-2.878,-.7342;2.7076,2.5533,-.1348;3.1768,1.7555,.2427;-5.2253,-.671,-1.1995;-2.9189,-2.3839,.3344;-2.0389,-2.5388,-.2234;-2.6766,-1.9659,1.226;1.878,.7577,-2.2389;2.1468,1.5255,-1.7066;.946,.5916,-1.9945;-4.3527,-.5765,-.8067;-3.9549,.2619,-1.1223;-3.516,-1.7323,-.1548;3.3309,-1.3164,-1.58;2.7856,-.5485,-1.9285;3.9324,-1.5806,-2.2845;-2.9128,1.6363,-1.6026;-3.0562,2.0686,-2.4518;-2.6861,2.3482,-.9539;-2.1578,-1.2195,2.4877;-1.524,-.4953,2.2847;-2.7109,-.9535,3.2282;1.7916,-3.0193,-.1723;2.1264,-3.9234,-.1829;2.3798,-2.4927,-.774;3.7985,.304,.7143;3.9044,-.2912,-.0495;3.2796,-.212,1.3537;-.1905,.3596,1.5364;.5888,-.1909,1.7674;-1.4008,.6467,-1.4576;.0595,1.2983,1.6603;-.4997,.2712,-.2255;3.378,3.2282,-.2882; 0.3190816 0.2343024 0.1881045 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= 531 530 530 531 531 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 -1.33390753e-01 1.20988761e+00 8.11775624e-02 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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001380721 -0.000053413 0.001668874 -0.002209149 0.000434148 -0.000072350 0.000928956 0.000163105 0.001078792 -0.003554962 -0.000122897 -0.000635456 0.003021986 -0.001680266 -0.001498707 -0.002693645 -0.003292935 -0.001159429 0.002973515 0.001108012 -0.001065122 0.001740498 0.003592467 0.000985271 0.000862013 0.000808040 0.000770888 0.002677938 -0.000645299 0.002081790 -0.000477969 0.002131730 -0.002498150 -0.001172677 -0.000008198 0.000213011 -0.000909707 0.003523188 0.001010856 -0.002260973 -0.002565939 0.001059110 0.000596269 0.001034430 0.000145909 -0.001432075 -0.003342981 0.000639417 -0.001240415 -0.000411889 -0.001169249 0.000384804 -0.001257249 -0.001815265 -0.001836791 -0.000578213 0.000962742 -0.001126821 0.000273086 0.001393588 0.004047632 0.000157545 -0.000789852 0.000208863 -0.001817501 -0.001173549 -0.000614539 0.000899727 -0.001407457 0.002366369 -0.000173768 0.002193919 -0.000620139 0.002172277 -0.000770875 0.001621324 0.000930708 -0.001852302 -0.000447475 -0.000033220 0.001149136 -0.001665193 0.001308095 0.002538067 -0.003229437 0.001061304 -0.000893678 0.001366312 -0.002182407 0.002179721 0.001371750 -0.000319833 0.000010809 -0.001227266 0.000404964 -0.001409814 0.001214446 0.000716104 0.000959510 0.002795557 -0.001661089 -0.001263422 0.001234664 -0.003714056 -0.002296807 -0.003031889 0.001545609 0.000111933 -0.000234328 0.000995390 0.001638849 0.001670991 -0.000221187 0.000575898 -0.003387956 0.000197650 0.001399085 -0.001655512 0.000609891 -0.003486006 -0.001148160 -0.001182543 0.000441104 0.000472771 0.001214812 -0.000160023 0.000768008 -0.001819874 -0.000329872 0.001718566 0.000621896 0.000209811 0.000961230 0.000373034 -0.001673500 0.002553338 0.000807545 0.002002795 0.004047632 0.001639561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.55856969378 -1147.55856995922 -0.000000265437 -1147.55856995988 -0.000000000658 -1147.55856996245 -0.000000002578 -1147.55856996259 -0.000000000132 -1147.55856996252 0.000000000070 -1147.55856996 6 1.143867420736e+03 -5.604368781249e+03 1.859028434766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT50124.100S Tue Nov 5 13:19:00 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.785835 0.389284 0.343850 -0.698328 0.326522 -0.742368 0.306594 0.391119 0.424948 -0.739703 0.327741 -0.650988 0.365450 -0.764480 0.435631 0.305661 -0.598668 0.474885 0.453541 -0.655137 0.330859 0.376149 -0.655131 0.382071 0.438984 -0.787870 0.450567 0.320321 -0.720960 0.312433 0.404783 -0.613135 0.382979 0.283441 -0.713223 0.307535 0.401570 -0.598688 0.322203 0.328991 -0.822182 0.463592 0.423795 0.384120 0.371489 0.315589 1.00000 -19.28501 -19.25985 -19.25951 -19.25862 -19.25691 -19.25145 -19.25057 -19.24692 -19.24573 -19.24480 -19.24083 -19.23801 -19.23704 -19.22415 -19.21588 -1.19247 -1.15667 -1.15290 -1.15002 -1.14523 -1.14145 -1.13737 -1.13589 -1.13483 -1.12833 -1.12664 -1.12393 -1.11780 -1.11034 -1.10025 -0.69490 -0.69244 -0.67928 -0.67668 -0.67228 -0.67027 -0.66893 -0.66620 -0.66297 -0.65849 -0.65685 -0.65527 -0.65437 -0.64822 -0.63398 -0.62924 -0.56755 -0.56134 -0.55813 -0.55737 -0.54232 -0.53607 -0.52687 -0.51872 -0.51614 -0.50888 -0.50587 -0.50091 -0.49716 -0.49314 -0.47728 -0.45826 -0.45696 -0.45436 -0.45277 -0.45032 -0.44694 -0.44651 -0.44506 -0.44235 -0.44058 -0.43906 -0.43122 -0.42344 -0.41473 -0.12244 -0.09968 -0.09136 -0.08021 -0.06774 -0.06348 -0.05561 -0.04831 -0.04304 -0.03662 -0.02143 -0.01435 -0.00690 -0.00243 0.00077 0.00715 0.00796 0.01135 0.01733 0.02278 0.02919 0.03065 0.03460 0.03952 0.04327 0.04830 0.05399 0.05783 0.06236 0.06467 0.07175 0.07354 0.07999 0.08211 0.08569 0.08794 0.09116 0.09598 0.10210 0.10465 0.10724 0.11200 0.12133 0.12571 0.12710 0.13089 0.13374 0.13570 0.14155 0.14342 0.14837 0.15173 0.15512 0.15824 0.15972 0.16113 0.16551 0.16629 0.16922 0.17065 0.17595 0.17889 0.18050 0.18296 0.18773 0.18969 0.19184 0.19578 0.19927 0.20169 0.21804 0.21933 0.22225 0.23358 0.24838 0.25142 0.26752 0.27499 0.29864 0.30291 0.30871 0.31649 0.32208 0.33100 0.34007 0.34800 0.35370 0.35778 0.36929 0.39021 0.40176 0.40585 0.40858 0.41589 0.41926 0.42538 0.42962 0.43661 0.44299 0.44704 0.44983 0.45655 0.46826 0.47059 0.47999 0.48607 0.49170 0.49877 0.50046 0.50640 0.51700 0.52330 0.52648 0.53166 0.55058 0.55729 0.56296 0.57326 0.58105 0.58729 0.60161 0.62577 0.81473 0.83156 0.83361 0.83975 0.84815 0.85129 0.86397 0.86728 0.87073 0.87692 0.87948 0.89169 0.89344 0.89888 0.91113 0.91502 0.91944 0.92557 0.92913 0.93248 0.93740 0.94462 0.94588 0.94926 0.95806 0.96188 0.96505 0.96892 0.97368 0.97572 0.98550 0.98985 0.99628 0.99910 1.00681 1.00945 1.01470 1.01682 1.02647 1.04066 1.04795 1.05384 1.05497 1.08093 1.09353 1.10174 1.11151 1.13780 1.14952 1.16399 1.16900 1.17035 1.17595 1.18061 1.18880 1.19031 1.20311 1.20867 1.21638 1.21916 1.23195 1.23648 1.24522 1.25043 1.25065 1.26363 1.26977 1.27751 1.28529 1.28798 1.30386 1.31751 1.32493 1.33429 1.34745 1.35362 1.35963 1.36508 1.37662 1.37865 1.38942 1.39862 1.40225 1.40749 1.41619 1.42699 1.43623 1.43754 1.44255 1.46005 1.46622 1.47487 1.47734 1.49363 1.49969 1.50537 1.50823 1.51885 1.52544 1.53956 1.54192 1.56427 1.57148 1.58145 1.59486 1.59796 1.61374 1.62876 1.63557 1.65060 1.66313 1.66523 1.68076 1.69580 1.70842 1.71888 1.73522 1.74173 1.76773 1.78694 1.81828 1.89916 1.90447 1.90777 1.91300 1.91869 1.92399 1.92546 1.93170 1.93473 2.06204 2.08749 2.11036 2.11455 2.12557 2.13930 2.14790 2.15986 2.16617 2.17188 2.18237 2.20171 2.20818 2.21810 2.23846 2.25072 2.25460 2.26494 2.27389 2.28938 2.29557 2.32580 2.33119 2.34502 2.35340 2.37425 2.41285 2.42085 2.42489 2.44722 2.45473 2.45996 2.51393 2.52659 2.54959 2.56417 2.57333 2.57601 2.58239 2.59323 2.60310 2.62053 2.62583 2.64409 2.65425 2.65809 2.67590 2.68895 2.69546 2.71092 2.74459 2.75029 2.78863 2.79209 2.95338 2.95653 2.96021 2.97253 2.97884 2.98280 2.98873 2.99156 2.99584 2.99951 3.00152 3.01563 3.01820 3.02342 3.03088 3.03382 3.03677 3.04140 3.04322 3.04700 3.05080 3.05911 3.08365 3.08616 3.09506 3.10045 3.11764 3.12618 3.16513 3.17202 3.17824 3.17973 3.18165 3.18747 3.19089 3.19538 3.20405 3.20921 3.21604 3.22106 3.23031 3.24173 3.25743 3.26298 3.52313 3.56010 3.58146 3.58291 3.58827 3.59537 3.60294 3.60904 3.61800 3.63056 3.63498 3.64195 3.65903 3.66425 3.68184 3.73549 3.75284 3.76911 3.77621 3.78413 3.78770 3.79439 3.79778 3.80670 3.81171 3.82179 3.82877 3.83985 3.85567 3.86153 3.88631 4.82990 4.83804 4.85885 4.87588 4.90564 4.90774 4.91261 4.92465 4.93183 4.93805 4.94109 4.95480 4.99098 5.02910 5.06936 5.21276 5.23381 5.26500 5.28365 5.29658 5.30703 5.32074 5.33202 5.33814 5.35132 5.36084 5.37694 5.41338 5.43556 5.53213 5.53731 5.54203 5.54429 5.55179 5.55324 5.55709 5.56349 5.57349 5.58314 5.59366 5.62392 5.64332 5.64617 5.66318 5.71804 49.74672 49.75879 49.76432 49.77750 49.78789 49.79131 49.79505 49.80002 49.80638 49.81107 49.81649 49.84001 49.84596 49.85109 49.86251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791535 0.375460 0.354651 -0.710553 0.320018 -0.723363 0.304093 0.399638 0.409270 -0.715894 0.316473 -0.673396 0.386673 -0.760854 0.432913 0.329418 -0.599339 0.469501 0.470620 -0.668394 0.337469 0.382120 -0.718721 0.424379 0.459703 -0.772516 0.431442 0.322310 -0.765048 0.307993 0.448061 -0.670539 0.370982 0.314760 -0.714998 0.311638 0.401662 -0.612499 0.323266 0.334892 -0.771506 0.414241 0.438302 0.409322 0.350013 0.317874 1.00000 -5.49618442e-01 9.50131482e-01 9.60993195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3970 2.4150 2.4426 3.7081 -46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087 10.6296 7.2568 -17.8864 -14.3491 2.7510 1.5087 -106.1968 84.6107 55.9893 52.2064 1.5236 -69.9100 -22.9366 5.8347 31.1594 22.5445 -2703.8137 -1564.2580 -1009.1438 -25.1545 2.5661 -265.8541 111.4645 10.3604 -30.5617 -634.7725 -532.1687 -489.9077 -5.7979 14.6893 -103.3309 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.55857 2.642E-9 6.491E-6 2.1483463,9.7784146,-11.9267608,-9.5675447,-0.9833237,6.3014848 C01 [X(H31O15)] 1.1144666 -0.3052323 -0.8905816 0.000005612 -0.000011924 0.000001607 0.000007250 0.000000979 -0.000000783 -0.000013266 0.000014152 0.000005252 -0.000012932 -0.000017722 0.000004388 0.000002240 0.000004494 0.000000131 -0.000011954 -0.000016040 0.000007213 0.000001383 0.000005004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.0602,.7921;-1.3611,2.6943,-.6935;-1.9786,-.7747,.4699;3.0413,-2.5057,-.4325;3.875,-2.9333,-.6492;3.334,.2921,-.2815;4.1151,.6697,-.7011;3.224,-1.5535,-.3122;3.2059,.7877,.5682;-.482,2.8469,-1.1095;-.6302,3.3822,-1.8968;-2.8229,-.5743,.0056;-2.9384,.3928,.0696;2.7193,1.7007,1.9303;2.1293,2.4625,1.6643;-1.6157,-4.9055,-1.5373;-2.5138,-1.8296,-2.1198;-2.7161,-1.2577,-1.2587;-1.8282,-1.3433,-2.6869;.302,.5227,2.9831;1.2182,.7967,2.8082;.1021,-.1491,2.3015;-1.3055,-4,-1.4457;-.5534,-3.9874,-.8172;-2.1106,-2.715,-1.8476;-1.2975,2.5711,2.678;-.7367,1.7623,2.8773;-1.6802,2.8642,3.5121;.7378,-3.6101,.3644;.8833,-4.1974,1.1144;1.6298,-3.3106,.0583;-.6894,-.5386,-3.3753;.0159,-.2447,-2.7559;-.2887,-.7746,-4.2172;-2.6909,2.229,.3993;-3.5111,2.7354,.3819;-2.2948,2.3628,1.2996;.965,3.5549,1.2562;.1907,3.4696,1.841;.5983,3.495,.3582;.7716,.3999,-1.3128;.4113,1.3114,-1.2571;.025,-1.9882,.749;1.7288,.444,-1.1109;.1371,-.591,.0375;3.3967,2.0595,2.5142; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF51 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.0602,.7921;-1.3611,2.6943,-.6935;-1.9786,-.7747,.4699;3.0413,-2.5057,-.4325;3.875,-2.9333,-.6492;3.334,.2921,-.2815;4.1151,.6697,-.7011;3.224,-1.5534,-.3122;3.2059,.7877,.5682;-.482,2.8469,-1.1095;-.6302,3.3822,-1.8968;-2.8229,-.5743,.0056;-2.9384,.3928,.0696;2.7193,1.7007,1.9303;2.1293,2.4625,1.6643;-1.6157,-4.9055,-1.5373;-2.5138,-1.8296,-2.1198;-2.7161,-1.2577,-1.2587;-1.8282,-1.3433,-2.6869;.302,.5227,2.9831;1.2182,.7967,2.8082;.1021,-.1491,2.3015;-1.3055,-4,-1.4457;-.5534,-3.9874,-.8172;-2.1106,-2.715,-1.8476;-1.2975,2.5711,2.678;-.7367,1.7623,2.8773;-1.6802,2.8642,3.512;.7378,-3.6101,.3644;.8833,-4.1974,1.1144;1.6298,-3.3106,.0583;-.6894,-.5386,-3.3753;.0159,-.2447,-2.7559;-.2887,-.7746,-4.2172;-2.6909,2.229,.3993;-3.5111,2.7354,.3819;-2.2948,2.3628,1.2996;.965,3.5549,1.2562;.1907,3.4696,1.841;.5983,3.495,.3582;.7716,.3999,-1.3128;.4113,1.3114,-1.2571;.025,-1.9882,.749;1.7288,.444,-1.1109;.1371,-.591,.0375;3.3967,2.0595,2.5142; Optimization 14H2OH3O CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 9 10 10 12 12 14 14 15 16 17 17 17 19 20 20 20 23 23 24 26 26 26 29 29 29 32 32 33 35 35 38 38 41 41 41 3 22 43 45 10 35 12 5 8 31 7 8 9 44 14 11 42 13 18 15 46 38 23 18 19 25 32 21 22 27 24 25 29 27 28 37 30 31 43 33 34 41 36 37 39 40 42 44 45 1.7501 1.8044 0.9785 0.9825 0.9844 1.7831 0.9842 0.9616 0.9771 1.6973 0.9637 1.8491 0.992 1.8132 1.7105 0.9635 1.7826 0.9761 1.4411 0.9996 0.9636 1.648 0.9616 1.0533 1.014 1.0102 1.5551 0.9722 0.9777 1.6206 0.9802 1.5687 1.7905 1.0042 0.9633 1.7141 0.9636 0.9895 1.8129 0.9836 0.9617 1.7519 0.9641 0.9926 0.9741 0.9718 0.9817 0.9793 1.791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 22 22 43 1 5 5 8 7 7 7 8 8 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 1 16 16 24 27 27 28 24 24 24 30 30 31 19 19 33 2 2 36 15 15 39 33 33 33 42 42 44 6 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 22 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 41 41 41 44 22 43 45 43 45 45 12 8 31 31 8 9 44 9 44 44 11 42 42 13 18 18 15 46 46 19 25 25 22 27 27 20 24 25 25 28 37 37 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 45 44 45 45 41 106.1443 116.8039 101.2045 116.6709 108.0836 106.565 162.1053 107.3912 125.1184 125.5985 115.5963 106.37 119.0492 120.3404 91.3405 103.6342 107.1028 110.4211 119.2125 105.7987 104.6941 122.4214 111.2708 118.7699 107.0051 109.067 109.4062 107.5261 105.1228 112.1351 110.4309 166.8168 108.7056 125.549 123.2018 107.1565 112.7461 120.1373 119.6101 120.6472 92.577 106.8063 116.0735 98.5844 113.6338 124.4474 109.0133 119.1006 102.8895 106.5633 110.7862 117.0365 104.447 103.3043 127.4523 105.3465 107.7656 109.9283 102.4612 162.9188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 4 6 14 12 17 23 17 20 4 32 26 10 1 1 10 4 6 14 12 17 23 17 20 4 32 26 10 1 1 2 8 9 15 18 19 24 25 27 31 33 37 42 43 45 2 8 9 15 18 19 24 25 27 31 33 37 42 43 45 35 6 14 38 17 32 29 23 26 29 41 35 41 29 41 35 6 14 38 17 32 29 23 26 29 41 35 41 29 41 1 1 1 1 4 1 2 1 3 2 4 1 3 6 4 1 1 1 1 4 1 2 1 3 2 4 1 3 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7216 173.2514 171.8081 172.101 172.3744 168.3809 175.7341 178.1604 169.601 189.2535 173.3309 171.8157 172.1388 185.9742 170.2747 188.058 187.0599 176.6508 176.7226 181.2825 178.5096 186.0038 189.4024 182.4696 202.7808 190.063 176.8958 187.9962 181.0338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 22 43 45 3 43 45 3 3 3 22 22 22 45 45 45 3 3 3 22 22 22 43 43 43 5 5 5 31 31 31 5 5 5 8 8 8 7 7 8 8 44 44 11 11 42 42 1 1 7 8 9 2 2 2 11 11 11 3 3 13 13 9 9 46 46 18 18 19 19 18 18 25 25 21 27 21 21 22 22 16 16 16 25 25 25 27 27 28 28 19 19 19 34 34 34 33 42 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 3 3 6 6 6 10 10 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 32 32 32 32 32 32 41 41 41 3 3 3 22 22 22 29 29 29 29 29 29 29 29 29 41 41 41 41 41 41 41 41 41 6 6 6 6 6 6 29 29 29 29 29 29 14 14 14 14 14 14 35 35 35 35 12 12 44 44 44 41 41 41 41 41 41 17 17 17 17 38 38 38 38 23 23 23 23 32 32 32 32 22 22 26 26 26 26 29 29 29 29 29 29 35 35 35 35 41 41 41 41 41 41 44 44 44 12 12 12 20 20 20 24 30 31 24 30 31 24 30 31 33 42 44 33 42 44 33 42 44 7 9 44 7 9 44 24 30 43 24 30 43 15 46 15 46 15 46 36 37 36 37 13 18 41 41 41 33 44 45 33 44 45 19 25 19 25 39 40 39 40 16 24 16 24 33 34 33 34 1 1 28 37 28 37 30 31 43 30 31 43 2 36 2 36 42 44 45 42 44 45 6 6 6 135.33 -92.619 22.5765 -75.0967 152.7781 32.8012 24.3176 -101.5588 145.3585 158.2529 32.3765 -80.7062 -83.9805 150.1431 37.0604 -54.9217 54.9868 169.154 -164.6089 -54.7004 59.4668 67.7066 177.6152 -68.2177 18.229 -115.0524 140.0488 -171.2627 55.4558 -49.4429 -95.2229 51.8315 170.669 102.0282 -110.9173 7.9201 87.2848 -37.6131 -133.4579 101.6442 -37.2702 -162.1682 -21.9814 -138.4912 -156.2624 87.2278 -90.994 39.5648 -175.554 63.96 -57.7488 80.6951 -140.2918 -28.9358 -41.9381 97.075 -151.5689 -72.4316 42.4563 45.9366 160.8246 127.9331 10.7825 -97.4362 145.4132 115.6651 -46.3838 -128.1386 69.8124 45.545 -178.4493 -70.7141 65.2916 -73.7813 47.3619 -111.3485 111.2545 133.9262 -3.4709 -25.7648 114.8187 -146.0784 135.6449 -83.7716 15.3313 -82.5948 152.4653 147.4044 22.4645 -98.8086 134.0657 13.8755 114.1082 -13.0175 -133.2076 -128.9501 107.6951 -8.2399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00028 0.00032 0.00039 0.00051 0.00057 0.00077 0.00128 0.00178 0.00210 0.00237 0.00261 0.00291 0.00347 0.00367 0.00404 0.00411 0.00447 0.00513 0.00536 0.00564 0.00613 0.00636 0.00698 0.00735 0.00760 0.00764 0.00845 0.00911 0.00945 0.00978 0.01017 0.01022 0.01064 0.01111 0.01133 0.01203 0.01233 0.01244 0.01276 0.01299 0.01344 0.01406 0.01431 0.01478 0.01528 0.01588 0.01636 0.01655 0.01729 0.01740 0.01762 0.01796 0.01831 0.01964 0.01983 0.02019 0.02058 0.02173 0.02215 0.02250 0.02300 0.02382 0.02414 0.02513 0.02536 0.02567 0.02668 0.02787 0.02880 0.03109 0.03334 0.03372 0.03543 0.03562 0.03752 0.04067 0.04139 0.04430 0.05163 0.05604 0.05875 0.05985 0.06056 0.06293 0.06636 0.06870 0.07170 0.07248 0.07400 0.08480 0.08754 0.08870 0.09499 0.10936 0.11961 0.15592 0.23014 0.28702 0.35240 0.36782 0.37428 0.39509 0.41581 0.42617 0.42823 0.43747 0.44199 0.44526 0.45018 0.45591 0.45879 0.46662 0.47251 0.47509 0.47787 0.48135 0.48627 0.48902 0.49223 0.51560 0.53405 0.53457 0.53463 0.53519 0.53567 0.53617 0.54167 0.54198 0.54256 1.51924 1.98377 Angle between quadratic step and forces= 74.29 degrees. 1 2 0.00059897 0.00000065 0.00000053 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.30725 3.40988 1.84906 1.85673 1.86027 3.36953 1.85992 1.81723 1.84642 3.20752 1.82111 3.49429 1.87460 3.42641 3.23233 1.82078 3.36863 1.84458 2.72338 1.88891 1.82095 3.11419 1.81712 1.99044 1.91619 1.90894 2.93872 1.83717 1.84764 3.06253 1.85235 2.96446 3.38351 1.89770 1.82045 3.23922 1.82099 1.86981 3.42581 1.85872 1.81741 3.31059 1.82185 1.87573 1.84072 1.83647 1.85520 1.85054 3.38458 1.85257 2.03861 1.76635 2.03629 1.88641 1.85991 2.82927 1.87433 2.18373 2.19211 2.01754 1.85651 2.07780 2.10034 1.59419 1.80876 1.86930 1.92721 2.08065 1.84654 1.82726 2.13666 1.94204 2.07293 1.86759 1.90358 1.90950 1.87668 1.83474 1.95713 1.92738 2.91150 1.89727 2.19124 2.15028 1.87023 1.96779 2.09679 2.08759 2.10569 1.61577 1.86412 2.02586 1.72062 1.98328 2.17202 1.90264 2.07870 1.79576 1.85988 1.93358 2.04267 1.82294 1.80300 2.22446 1.83864 1.88086 1.91861 1.78828 2.84347 2.93783 3.04947 3.02381 2.99862 3.00373 3.00850 2.93880 3.06714 3.10949 2.96010 3.30310 3.02520 2.99875 3.00439 3.24586 2.97185 3.28223 3.26481 3.08314 3.08439 3.16398 3.11558 3.24638 3.30570 3.18470 3.53919 3.31723 3.08741 3.28115 3.15964 2.36195 -1.61651 0.39403 -1.31068 2.66648 0.57249 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0.64656 -0.95924 0.95948 2.95199 -2.87301 -0.95430 1.03822 1.18151 3.10022 -1.19045 0.31894 -2.00789 2.44442 -2.98846 0.96789 -0.86298 -1.66180 0.90451 2.97881 1.78125 -1.93562 0.13868 1.52237 -0.65808 -2.32958 1.77315 -0.65063 -2.83108 -0.38370 -2.41693 -2.72733 1.52262 -1.58849 0.69026 -3.06440 1.11609 -1.00885 1.40796 -2.44824 -0.50506 -0.73227 1.69472 -2.64529 -1.26420 0.74084 0.80181 2.80685 2.23263 0.18825 -1.70017 2.53863 2.01953 -0.81045 -2.23593 1.21727 0.79435 -3.11472 -1.23461 1.13949 -1.28659 0.82791 -1.94350 1.94170 2.33700 -0.06098 -0.45029 2.00324 -2.54997 2.36806 -1.46159 0.26838 -1.44183 2.66089 2.57256 0.39209 -1.72458 2.33907 0.24264 1.99132 -0.22823 -2.32465 -2.24892 1.88048 -0.14328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002336 0.000599 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.970319e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1453.9613285786 46 46 46 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) -0.0469727936 0.000000 4.179415 0.000000 1.750123 3.710616 0.000000 3.825530 6.818305 5.386054 0.000000 4.782000 7.686834 6.338397 0.961634 0.000000 4.007290 5.289963 5.470439 2.817164 3.291038 0.000000 4.955637 5.838411 6.370998 3.362819 3.611339 0.963692 0.000000 3.708990 6.261953 5.318380 0.977081 1.562404 1.849098 2.426433 0.000000 3.953746 5.107344 5.415688 3.446003 3.971770 0.991993 1.565763 2.501270 0.000000 4.349943 0.984412 4.224952 6.443850 7.252993 4.666323 5.102975 5.808100 4.544959 0.000000 5.204521 1.566943 4.969844 7.091744 7.857426 5.279499 5.595133 6.459690 5.246401 0.963516 0.000000 2.703702 3.648240 0.984226 6.189631 7.131283 6.224214 7.083988 6.133984 6.206372 4.292814 4.907291 0.000000 3.112660 2.892568 1.563528 6.664097 7.615840 6.282983 7.100816 6.473734 6.177159 3.666946 4.258027 0.976111 0.000000 4.234092 4.951924 5.507316 4.835327 5.427968 2.693359 3.152052 3.984120 1.710474 4.561066 5.356712 6.292615 6.097749 0.000000 4.357262 4.218545 5.364758 5.469090 6.124797 3.154007 3.571015 4.607878 2.272746 3.829002 4.598146 6.041396 5.701609 0.999571 0.000000 4.689408 7.650733 4.606962 5.354205 5.901368 7.286418 8.038913 6.013360 7.752035 7.846549 8.353866 4.753644 5.692437 8.628970 8.863568 0.000000 3.748458 4.881491 2.847049 5.844935 6.648076 6.486723 7.225040 6.022160 6.840410 5.197975 5.546283 2.487688 3.148471 7.500148 7.368864 3.256787 0.000000 3.188784 4.215930 1.940412 5.948723 6.827915 6.321389 7.119709 6.022302 6.526222 4.675628 5.127126 1.441150 2.130284 6.961729 6.772134 3.820268 1.053298 0.000000 3.817523 4.527050 3.211100 5.490481 6.261460 5.925229 6.581623 5.586423 6.362343 4.675306 4.938663 2.971607 3.441647 7.159932 7.005637 3.749077 1.014003 1.683878 0.000000 2.765398 4.582423 3.633214 5.323648 6.156559 4.461355 5.304164 4.869075 3.786099 4.771343 5.732273 4.453533 4.359493 2.887790 2.973354 7.319658 6.284998 5.501921 6.337833 0.000000 3.124738 4.745070 4.261015 4.973025 5.737917 3.778508 4.552212 4.391255 2.994720 4.737386 5.677941 5.105403 4.994041 1.959876 2.216619 7.709049 6.716413 6.019855 6.637463 0.972186 0.000000 1.804430 4.381305 2.841670 4.654751 5.540040 4.160716 5.078357 4.306967 3.676347 4.577375 5.534659 3.742671 3.810444 3.226371 3.366913 6.349034 5.405021 4.673932 5.480479 0.977731 1.548248 0.000000 3.833636 6.736600 3.811119 4.706830 5.348805 6.426680 7.193257 5.271353 6.879723 6.904411 7.426735 4.017925 4.925315 7.752051 7.951927 0.961578 2.573824 3.089376 2.978481 6.530899 6.890008 5.554391 0.000000 3.351373 6.731465 3.742883 3.907063 4.555182 5.806278 6.595188 4.521959 6.233241 6.840940 7.448693 4.180550 5.065664 7.114355 7.413208 1.577984 3.193078 3.510414 3.480194 5.959461 6.258544 4.988795 0.980221 0.000000 3.612409 5.581592 3.025400 5.346864 6.108299 6.413990 7.178443 5.671464 6.809632 5.842264 6.274572 2.919641 3.744244 7.556441 7.557587 2.267057 1.010170 1.684322 1.632657 6.295967 6.714880 5.356745 1.568723 2.259597 0.000000 4.215928 3.374338 4.066211 7.367088 8.253607 5.950014 6.657989 6.811560 5.283214 3.884081 4.693799 4.400283 3.773767 4.177460 3.575233 8.588947 6.623031 5.671858 6.662312 2.616706 3.081299 3.082261 7.757813 7.468884 7.006092 0.000000 3.538533 3.742909 3.711359 6.591164 7.466676 5.358152 6.126827 6.070783 4.671823 4.139584 5.042611 4.249576 3.821812 3.583921 3.189936 8.044936 6.405531 5.490443 6.465022 1.620621 2.181483 2.165322 7.226002 6.836802 6.652722 1.004222 0.000000 4.975273 4.221079 4.752384 8.166211 9.043518 6.793245 7.493383 7.628340 6.070576 4.774386 5.534129 5.042257 4.420551 4.817774 4.252978 9.266507 7.378631 6.389305 7.493456 3.113029 3.629147 3.704313 8.475589 8.182672 7.748450 0.963340 1.583421 0.000000 2.779427 6.728300 3.928020 2.675940 3.365576 4.731245 5.554989 3.296815 5.047139 6.734520 7.475139 4.692946 5.442868 5.880738 6.364129 3.291475 4.462533 4.482998 4.586167 4.912003 5.061861 4.016795 2.757473 1.790475 3.715914 6.906705 6.111570 7.594109 0.000000 3.362173 7.470039 4.507847 3.148241 3.695693 5.301913 6.117932 3.808515 5.526656 7.512170 8.295148 5.300243 6.063604 6.230919 6.797714 3.711904 5.254193 5.218105 5.472444 5.109774 5.284118 4.290455 3.374019 2.416477 4.464851 7.281051 6.422626 7.885815 0.963629 0.000000 3.042736 6.750491 4.429480 1.697346 2.384042 3.999900 4.753521 2.401340 4.420391 6.613517 7.329688 5.226548 5.880783 5.459331 6.013042 3.952637 4.909861 4.983488 4.833617 5.001152 4.959885 4.166561 3.369488 2.447648 4.240081 7.072893 6.267430 7.810985 0.989459 1.568113 0.000000 4.219646 4.253809 4.062428 5.142795 5.830941 5.142903 5.629788 5.072253 5.699525 4.079057 4.190772 3.997993 4.218156 6.692091 6.507669 4.827635 2.563520 3.017402 1.555101 6.522154 6.607406 5.744923 4.010500 4.296114 3.015035 6.832470 6.662721 7.745743 5.045470 6.001501 4.985245 0.000000 3.652712 3.845410 3.829400 4.434406 5.153577 4.173817 4.675673 4.239920 4.721491 3.537899 3.782900 3.974087 4.137312 5.749286 5.597676 5.086245 3.052187 3.275870 2.147600 5.797125 5.786987 5.059008 4.191013 4.253259 3.383670 6.259460 6.027231 7.199236 4.645803 5.599606 4.463668 0.983593 0.000000 5.017399 5.059557 4.982367 5.330076 5.892917 5.454431 5.817360 5.309852 6.128061 4.775988 4.772822 4.928917 5.172986 7.277831 7.135611 5.099702 3.234707 3.857224 2.243931 7.339964 7.354923 6.560201 4.372424 4.685276 3.563617 7.730081 7.547702 8.655481 5.484949 6.443201 5.328389 0.961731 1.583901 0.000000 4.095732 1.783079 3.087779 7.481149 8.417767 6.365100 7.068505 7.056904 6.072818 2.745495 3.293745 2.833862 1.881836 5.647483 4.988974 7.470415 4.780099 3.860919 4.798988 4.306326 4.809960 4.132128 6.642488 6.685213 5.461508 2.692794 3.190205 3.333814 6.771426 7.388155 7.033597 5.090527 4.837482 6.008646 0.000000 5.000065 2.404350 3.831051 8.430084 9.367523 7.298284 7.974863 8.014869 6.996234 3.378186 3.729667 3.401338 2.431663 6.502829 5.790855 8.102994 5.300194 4.389583 5.374513 5.118742 5.657940 5.006035 7.319082 7.441867 6.052957 3.193636 3.856375 3.628638 7.636665 8.240808 7.942738 5.726913 5.582666 6.622301 0.964080 0.000000 4.003146 2.225809 3.260686 7.428094 8.361339 6.202509 6.925028 6.956492 5.768409 3.053589 3.745275 3.252643 2.409905 5.096880 4.440323 7.831785 5.414428 4.453109 5.463038 3.600466 4.131630 3.613693 6.999950 6.916503 5.976817 1.714121 2.297345 2.350397 6.763637 7.291843 7.009306 5.731496 5.346512 6.655961 0.992592 1.568530 0.000000 4.803159 3.154757 5.294147 6.625250 7.361709 4.315384 4.698768 5.801605 3.626691 2.862108 3.537793 5.741313 5.161671 2.640143 1.647959 9.275889 7.245153 6.560198 6.880573 3.551840 3.175003 3.944235 8.338531 7.968105 7.642289 2.847421 2.955859 3.544385 7.223865 7.754043 7.000838 6.398813 5.606684 7.090391 3.982212 4.633732 3.471232 0.000000 4.673666 3.071315 4.959793 6.999929 7.795596 4.947901 5.449986 6.250484 4.231363 3.089662 3.827928 5.366927 4.732391 3.087224 2.191781 9.209692 7.147304 6.356500 6.909561 3.162350 3.022533 3.648965 8.296691 7.951506 7.559843 1.929322 2.201998 2.580489 7.252707 7.732436 7.156790 6.637060 5.912565 7.412443 3.452750 4.046190 2.774192 0.974067 0.000000 4.659799 2.363551 4.988277 6.527028 7.285179 4.260471 4.633786 5.729820 3.764786 1.934250 2.570431 5.328089 4.713261 3.192167 2.261895 8.891752 6.646598 6.015639 6.210460 3.976427 3.696984 4.159587 7.940581 7.661213 7.125163 3.135086 3.336227 3.941585 7.106477 7.734745 6.889834 5.645122 4.901262 6.320595 3.524717 4.179113 3.246292 0.971819 1.538041 0.000000 2.770034 3.193139 3.481505 3.790670 4.602302 2.764252 3.409675 3.291089 3.100796 2.756984 3.346748 3.950680 3.959150 4.000494 3.867961 5.822074 4.051618 3.861903 3.418412 4.323221 4.164079 3.716537 4.867286 4.609691 4.277329 4.992166 4.657061 5.946698 4.346741 5.199894 4.047722 2.696140 1.751887 3.307363 4.273875 5.164114 4.481129 4.073265 4.439296 3.521671 0.000000 3.210080 2.317607 3.611855 4.708212 5.512128 3.245395 3.799820 4.124507 3.378755 1.782601 2.404692 3.951021 3.718076 3.954481 3.579233 6.545013 4.377976 4.047341 3.755974 4.314211 4.176372 3.858978 5.585119 5.403820 4.787566 4.471147 4.314402 5.434116 5.192005 6.016106 4.957583 3.020137 2.196466 3.688299 3.634470 4.483215 3.868451 3.414123 3.782128 2.722516 0.981728 0.000000 0.978482 5.091971 2.358980 3.280502 4.203587 4.148665 5.088823 3.398404 4.225732 5.204805 6.022604 3.265353 3.861691 4.718395 5.007480 4.053344 3.834109 3.475304 3.956686 3.372367 3.663303 2.407992 3.260956 2.604640 3.439694 5.124227 4.379071 5.838487 1.812861 2.398057 2.191116 4.429658 3.914628 5.121913 5.028250 5.911957 4.961458 5.645109 5.568470 5.526964 3.242153 3.880856 0.000000 3.150928 3.845140 4.210524 3.299105 4.028078 1.813179 2.431708 2.619858 2.262662 3.265211 3.849124 4.796020 4.814409 3.436500 3.454898 6.323371 4.918018 4.761779 4.281394 4.336186 3.967893 3.826510 5.391486 4.993204 5.026262 5.295115 4.870535 6.232950 4.426579 5.216302 3.933705 3.455555 2.472757 3.899231 5.000064 5.910600 5.067693 3.982977 4.498176 3.569966 0.979263 1.584114 3.504008 0.000000 0.982541 3.684039 2.167159 3.510193 4.464232 3.331952 4.237844 3.252376 3.405941 3.676742 4.485220 2.960237 3.229149 3.937359 3.992416 4.916006 3.635262 3.203906 3.442450 3.153411 3.281953 2.306946 3.987699 3.569683 3.621762 4.362243 3.790248 5.226202 3.095583 3.837010 3.102363 3.511873 2.817404 4.279844 4.010092 4.949014 4.028887 4.399921 4.443433 4.124455 1.791042 2.317379 1.571945 2.218940 0.000000 5.121801 5.773165 6.411352 5.445209 5.929854 3.308135 3.575733 4.590407 2.332554 5.366246 6.117494 7.205158 6.991964 0.963604 1.578308 9.489497 8.457748 7.912334 8.119753 3.486929 2.535116 3.972117 8.631841 7.954024 8.494253 4.724820 4.159938 5.236205 6.620843 6.886601 6.163672 7.624540 6.671887 8.180824 6.446804 7.261005 5.827645 3.119696 3.566554 3.813203 4.928703 4.867749 5.555951 4.305043 4.876949 0.000000 H31O15(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6065,.14,-1.1934;1.847,-2.0919,1.3496;-.7147,-1.6041,-1.2902;-2.0411,3.3936,.2176;-2.4153,4.2438,.4664;.5117,3.0268,1.3511;.7398,3.5915,2.098;-1.1298,3.3616,.5684;1.3286,2.9585,.7925;1.892,-1.3792,2.0272;1.9721,-1.809,2.8857;-.8604,-2.5481,-1.0528;.0012,-2.878,-.7342;2.7076,2.5533,-.1348;3.1768,1.7555,.2427;-5.2253,-.671,-1.1995;-2.9189,-2.3839,.3344;-2.0389,-2.5388,-.2234;-2.6766,-1.9659,1.226;1.878,.7577,-2.2389;2.1468,1.5255,-1.7066;.946,.5916,-1.9945;-4.3527,-.5765,-.8067;-3.9549,.2619,-1.1223;-3.516,-1.7323,-.1548;3.3309,-1.3164,-1.58;2.7856,-.5485,-1.9285;3.9324,-1.5806,-2.2845;-2.9128,1.6363,-1.6026;-3.0562,2.0686,-2.4518;-2.6861,2.3482,-.9539;-2.1578,-1.2195,2.4877;-1.524,-.4953,2.2847;-2.7109,-.9535,3.2282;1.7916,-3.0193,-.1723;2.1264,-3.9234,-.1829;2.3798,-2.4927,-.774;3.7985,.304,.7143;3.9044,-.2912,-.0495;3.2796,-.212,1.3537;-.1905,.3596,1.5364;.5888,-.1909,1.7674;-1.4008,.6467,-1.4576;.0595,1.2983,1.6603;-.4997,.2712,-.2255;3.378,3.2282,-.2882; 0.3190816 0.2343024 0.1881045 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55856996261 -1147.55856996 1 1.143867422817e+03 -5.604368780370e+03 1.859028431805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. 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= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.28D+01 1.13D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.05D+00 1.61D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.81D-02 1.44D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.25D-05 8.43D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.66D-08 1.74D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 4.85D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.61D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 770 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.633 -1.626 133.694 -0.162 0.446 122.137 153.570 -1.602 156.135 -0.620 0.553 149.431 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15197.800S Tue Nov 5 13:50:59 2024 -19.28501 -19.25985 -19.25951 -19.25862 -19.25691 -19.25145 -19.25057 -19.24692 -19.24573 -19.24480 -19.24083 -19.23801 -19.23704 -19.22415 -19.21588 -1.19247 -1.15667 -1.15290 -1.15002 -1.14523 -1.14145 -1.13737 -1.13589 -1.13483 -1.12833 -1.12664 -1.12393 -1.11780 -1.11034 -1.10025 -0.69490 -0.69244 -0.67928 -0.67668 -0.67228 -0.67027 -0.66893 -0.66620 -0.66297 -0.65849 -0.65685 -0.65527 -0.65437 -0.64822 -0.63398 -0.62924 -0.56755 -0.56134 -0.55813 -0.55737 -0.54232 -0.53607 -0.52687 -0.51872 -0.51614 -0.50888 -0.50587 -0.50091 -0.49716 -0.49314 -0.47728 -0.45826 -0.45696 -0.45436 -0.45277 -0.45032 -0.44694 -0.44651 -0.44506 -0.44235 -0.44058 -0.43906 -0.43122 -0.42344 -0.41473 -0.12244 -0.09968 -0.09136 -0.08021 -0.06774 -0.06348 -0.05561 -0.04831 -0.04304 -0.03662 -0.02143 -0.01435 -0.00690 -0.00243 0.00077 0.00715 0.00796 0.01135 0.01733 0.02278 0.02919 0.03065 0.03460 0.03952 0.04327 0.04830 0.05399 0.05783 0.06236 0.06467 0.07175 0.07354 0.07999 0.08211 0.08569 0.08794 0.09116 0.09598 0.10210 0.10465 0.10724 0.11200 0.12133 0.12571 0.12710 0.13089 0.13374 0.13570 0.14155 0.14342 0.14837 0.15173 0.15512 0.15824 0.15972 0.16113 0.16551 0.16629 0.16922 0.17065 0.17595 0.17889 0.18050 0.18296 0.18773 0.18969 0.19184 0.19578 0.19927 0.20169 0.21804 0.21933 0.22225 0.23358 0.24838 0.25142 0.26752 0.27499 0.29864 0.30291 0.30871 0.31649 0.32208 0.33100 0.34007 0.34800 0.35370 0.35778 0.36929 0.39021 0.40176 0.40585 0.40858 0.41589 0.41926 0.42538 0.42962 0.43661 0.44299 0.44704 0.44983 0.45655 0.46826 0.47059 0.47999 0.48607 0.49170 0.49877 0.50046 0.50640 0.51700 0.52330 0.52648 0.53166 0.55058 0.55729 0.56296 0.57326 0.58105 0.58729 0.60161 0.62577 0.81473 0.83156 0.83361 0.83975 0.84815 0.85129 0.86397 0.86728 0.87073 0.87692 0.87948 0.89169 0.89344 0.89888 0.91113 0.91502 0.91944 0.92557 0.92913 0.93248 0.93740 0.94462 0.94588 0.94926 0.95806 0.96188 0.96505 0.96892 0.97368 0.97572 0.98550 0.98985 0.99628 0.99910 1.00681 1.00945 1.01470 1.01682 1.02647 1.04066 1.04795 1.05384 1.05497 1.08093 1.09353 1.10174 1.11151 1.13780 1.14952 1.16399 1.16900 1.17035 1.17595 1.18061 1.18880 1.19031 1.20311 1.20867 1.21638 1.21916 1.23195 1.23648 1.24522 1.25043 1.25065 1.26363 1.26977 1.27751 1.28529 1.28798 1.30386 1.31751 1.32493 1.33429 1.34745 1.35362 1.35963 1.36508 1.37662 1.37865 1.38942 1.39862 1.40225 1.40749 1.41619 1.42699 1.43623 1.43754 1.44255 1.46005 1.46622 1.47487 1.47734 1.49363 1.49969 1.50537 1.50823 1.51885 1.52544 1.53956 1.54192 1.56427 1.57148 1.58145 1.59486 1.59796 1.61374 1.62876 1.63557 1.65060 1.66313 1.66523 1.68076 1.69580 1.70842 1.71888 1.73522 1.74173 1.76773 1.78694 1.81828 1.89916 1.90447 1.90777 1.91300 1.91869 1.92399 1.92546 1.93170 1.93473 2.06204 2.08749 2.11036 2.11455 2.12557 2.13930 2.14790 2.15986 2.16617 2.17188 2.18237 2.20171 2.20818 2.21810 2.23846 2.25072 2.25460 2.26494 2.27389 2.28938 2.29557 2.32580 2.33119 2.34502 2.35340 2.37425 2.41285 2.42085 2.42489 2.44722 2.45473 2.45996 2.51393 2.52659 2.54959 2.56417 2.57333 2.57601 2.58239 2.59323 2.60310 2.62053 2.62583 2.64409 2.65425 2.65809 2.67590 2.68895 2.69546 2.71092 2.74459 2.75029 2.78863 2.79209 2.95338 2.95653 2.96021 2.97253 2.97884 2.98280 2.98873 2.99156 2.99584 2.99951 3.00152 3.01563 3.01820 3.02342 3.03088 3.03382 3.03677 3.04140 3.04322 3.04700 3.05080 3.05911 3.08365 3.08616 3.09506 3.10045 3.11764 3.12618 3.16513 3.17202 3.17824 3.17973 3.18165 3.18747 3.19089 3.19538 3.20405 3.20921 3.21604 3.22106 3.23031 3.24173 3.25743 3.26298 3.52313 3.56010 3.58146 3.58291 3.58827 3.59537 3.60294 3.60904 3.61800 3.63056 3.63498 3.64195 3.65903 3.66425 3.68184 3.73549 3.75284 3.76911 3.77621 3.78413 3.78770 3.79439 3.79778 3.80670 3.81171 3.82179 3.82877 3.83985 3.85567 3.86153 3.88631 4.82990 4.83804 4.85885 4.87588 4.90564 4.90774 4.91261 4.92465 4.93182 4.93805 4.94109 4.95480 4.99098 5.02910 5.06936 5.21276 5.23381 5.26500 5.28365 5.29658 5.30703 5.32074 5.33202 5.33814 5.35132 5.36084 5.37694 5.41338 5.43556 5.53213 5.53731 5.54203 5.54429 5.55179 5.55324 5.55709 5.56349 5.57349 5.58314 5.59366 5.62392 5.64332 5.64617 5.66318 5.71804 49.74672 49.75879 49.76432 49.77750 49.78789 49.79131 49.79505 49.80002 49.80638 49.81107 49.81649 49.84001 49.84596 49.85109 49.86251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791535 0.375460 0.354651 -0.710553 0.320018 -0.723363 0.304093 0.399638 0.409270 -0.715895 0.316473 -0.673396 0.386673 -0.760854 0.432913 0.329418 -0.599339 0.469501 0.470620 -0.668394 0.337469 0.382120 -0.718721 0.424379 0.459703 -0.772516 0.431442 0.322310 -0.765048 0.307993 0.448061 -0.670539 0.370982 0.314760 -0.714998 0.311638 0.401662 -0.612499 0.323266 0.334892 -0.771506 0.414241 0.438302 0.409322 0.350013 0.317874 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.003221 0.009104 -0.010001 -0.023961 0.067928 -0.010067 0.800484 0.051195 0.035075 -0.018764 -0.008994 0.015204 -0.001698 0.045658 0.052057 1.00000 -5.49618558e-01 9.50131597e-01 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF51/opt-b3lyp.chk #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 14H2OH3O CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 531 A 516 A 516 788 531 75 75 1453.9613285786 46 46 46 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) -0.0469727936 0.000000 4.179415 0.000000 1.750123 3.710616 0.000000 3.825530 6.818305 5.386054 0.000000 4.782000 7.686834 6.338397 0.961634 0.000000 4.007290 5.289963 5.470439 2.817164 3.291038 0.000000 4.955637 5.838411 6.370998 3.362819 3.611339 0.963692 0.000000 3.708990 6.261953 5.318380 0.977081 1.562404 1.849098 2.426433 0.000000 3.953746 5.107344 5.415688 3.446003 3.971770 0.991993 1.565763 2.501270 0.000000 4.349943 0.984412 4.224952 6.443850 7.252993 4.666323 5.102975 5.808100 4.544959 0.000000 5.204521 1.566943 4.969844 7.091744 7.857426 5.279499 5.595133 6.459690 5.246401 0.963516 0.000000 2.703702 3.648240 0.984226 6.189631 7.131283 6.224214 7.083988 6.133984 6.206372 4.292814 4.907291 0.000000 3.112660 2.892568 1.563528 6.664097 7.615840 6.282983 7.100816 6.473734 6.177159 3.666946 4.258027 0.976111 0.000000 4.234092 4.951924 5.507316 4.835327 5.427968 2.693359 3.152052 3.984120 1.710474 4.561066 5.356712 6.292615 6.097749 0.000000 4.357262 4.218545 5.364758 5.469090 6.124797 3.154007 3.571015 4.607878 2.272746 3.829002 4.598146 6.041396 5.701609 0.999571 0.000000 4.689408 7.650733 4.606962 5.354205 5.901368 7.286418 8.038913 6.013360 7.752035 7.846549 8.353866 4.753644 5.692437 8.628970 8.863568 0.000000 3.748458 4.881491 2.847049 5.844935 6.648076 6.486723 7.225040 6.022160 6.840410 5.197975 5.546283 2.487688 3.148471 7.500148 7.368864 3.256787 0.000000 3.188784 4.215930 1.940412 5.948723 6.827915 6.321389 7.119709 6.022302 6.526222 4.675628 5.127126 1.441150 2.130284 6.961729 6.772134 3.820268 1.053298 0.000000 3.817523 4.527050 3.211100 5.490481 6.261460 5.925229 6.581623 5.586423 6.362343 4.675306 4.938663 2.971607 3.441647 7.159932 7.005637 3.749077 1.014003 1.683878 0.000000 2.765398 4.582423 3.633214 5.323648 6.156559 4.461355 5.304164 4.869075 3.786099 4.771343 5.732273 4.453533 4.359493 2.887790 2.973354 7.319658 6.284998 5.501921 6.337833 0.000000 3.124738 4.745070 4.261015 4.973025 5.737917 3.778508 4.552212 4.391255 2.994720 4.737386 5.677941 5.105403 4.994041 1.959876 2.216619 7.709049 6.716413 6.019855 6.637463 0.972186 0.000000 1.804430 4.381305 2.841670 4.654751 5.540040 4.160716 5.078357 4.306967 3.676347 4.577375 5.534659 3.742671 3.810444 3.226371 3.366913 6.349034 5.405021 4.673932 5.480479 0.977731 1.548248 0.000000 3.833636 6.736600 3.811119 4.706830 5.348805 6.426680 7.193257 5.271353 6.879723 6.904411 7.426735 4.017925 4.925315 7.752051 7.951927 0.961578 2.573824 3.089376 2.978481 6.530899 6.890008 5.554391 0.000000 3.351373 6.731465 3.742883 3.907063 4.555182 5.806278 6.595188 4.521959 6.233241 6.840940 7.448693 4.180550 5.065664 7.114355 7.413208 1.577984 3.193078 3.510414 3.480194 5.959461 6.258544 4.988795 0.980221 0.000000 3.612409 5.581592 3.025400 5.346864 6.108299 6.413990 7.178443 5.671464 6.809632 5.842264 6.274572 2.919641 3.744244 7.556441 7.557587 2.267057 1.010170 1.684322 1.632657 6.295967 6.714880 5.356745 1.568723 2.259597 0.000000 4.215928 3.374338 4.066211 7.367088 8.253607 5.950014 6.657989 6.811560 5.283214 3.884081 4.693799 4.400283 3.773767 4.177460 3.575233 8.588947 6.623031 5.671858 6.662312 2.616706 3.081299 3.082261 7.757813 7.468884 7.006092 0.000000 3.538533 3.742909 3.711359 6.591164 7.466676 5.358152 6.126827 6.070783 4.671823 4.139584 5.042611 4.249576 3.821812 3.583921 3.189936 8.044936 6.405531 5.490443 6.465022 1.620621 2.181483 2.165322 7.226002 6.836802 6.652722 1.004222 0.000000 4.975273 4.221079 4.752384 8.166211 9.043518 6.793245 7.493383 7.628340 6.070576 4.774386 5.534129 5.042257 4.420551 4.817774 4.252978 9.266507 7.378631 6.389305 7.493456 3.113029 3.629147 3.704313 8.475589 8.182672 7.748450 0.963340 1.583421 0.000000 2.779427 6.728300 3.928020 2.675940 3.365576 4.731245 5.554989 3.296815 5.047139 6.734520 7.475139 4.692946 5.442868 5.880738 6.364129 3.291475 4.462533 4.482998 4.586167 4.912003 5.061861 4.016795 2.757473 1.790475 3.715914 6.906705 6.111570 7.594109 0.000000 3.362173 7.470039 4.507847 3.148241 3.695693 5.301913 6.117932 3.808515 5.526656 7.512170 8.295148 5.300243 6.063604 6.230919 6.797714 3.711904 5.254193 5.218105 5.472444 5.109774 5.284118 4.290455 3.374019 2.416477 4.464851 7.281051 6.422626 7.885815 0.963629 0.000000 3.042736 6.750491 4.429480 1.697346 2.384042 3.999900 4.753521 2.401340 4.420391 6.613517 7.329688 5.226548 5.880783 5.459331 6.013042 3.952637 4.909861 4.983488 4.833617 5.001152 4.959885 4.166561 3.369488 2.447648 4.240081 7.072893 6.267430 7.810985 0.989459 1.568113 0.000000 4.219646 4.253809 4.062428 5.142795 5.830941 5.142903 5.629788 5.072253 5.699525 4.079057 4.190772 3.997993 4.218156 6.692091 6.507669 4.827635 2.563520 3.017402 1.555101 6.522154 6.607406 5.744923 4.010500 4.296114 3.015035 6.832470 6.662721 7.745743 5.045470 6.001501 4.985245 0.000000 3.652712 3.845410 3.829400 4.434406 5.153577 4.173817 4.675673 4.239920 4.721491 3.537899 3.782900 3.974087 4.137312 5.749286 5.597676 5.086245 3.052187 3.275870 2.147600 5.797125 5.786987 5.059008 4.191013 4.253259 3.383670 6.259460 6.027231 7.199236 4.645803 5.599606 4.463668 0.983593 0.000000 5.017399 5.059557 4.982367 5.330076 5.892917 5.454431 5.817360 5.309852 6.128061 4.775988 4.772822 4.928917 5.172986 7.277831 7.135611 5.099702 3.234707 3.857224 2.243931 7.339964 7.354923 6.560201 4.372424 4.685276 3.563617 7.730081 7.547702 8.655481 5.484949 6.443201 5.328389 0.961731 1.583901 0.000000 4.095732 1.783079 3.087779 7.481149 8.417767 6.365100 7.068505 7.056904 6.072818 2.745495 3.293745 2.833862 1.881836 5.647483 4.988974 7.470415 4.780099 3.860919 4.798988 4.306326 4.809960 4.132128 6.642488 6.685213 5.461508 2.692794 3.190205 3.333814 6.771426 7.388155 7.033597 5.090527 4.837482 6.008646 0.000000 5.000065 2.404350 3.831051 8.430084 9.367523 7.298284 7.974863 8.014869 6.996234 3.378186 3.729667 3.401338 2.431663 6.502829 5.790855 8.102994 5.300194 4.389583 5.374513 5.118742 5.657940 5.006035 7.319082 7.441867 6.052957 3.193636 3.856375 3.628638 7.636665 8.240808 7.942738 5.726913 5.582666 6.622301 0.964080 0.000000 4.003146 2.225809 3.260686 7.428094 8.361339 6.202509 6.925028 6.956492 5.768409 3.053589 3.745275 3.252643 2.409905 5.096880 4.440323 7.831785 5.414428 4.453109 5.463038 3.600466 4.131630 3.613693 6.999950 6.916503 5.976817 1.714121 2.297345 2.350397 6.763637 7.291843 7.009306 5.731496 5.346512 6.655961 0.992592 1.568530 0.000000 4.803159 3.154757 5.294147 6.625250 7.361709 4.315384 4.698768 5.801605 3.626691 2.862108 3.537793 5.741313 5.161671 2.640143 1.647959 9.275889 7.245153 6.560198 6.880573 3.551840 3.175003 3.944235 8.338531 7.968105 7.642289 2.847421 2.955859 3.544385 7.223865 7.754043 7.000838 6.398813 5.606684 7.090391 3.982212 4.633732 3.471232 0.000000 4.673666 3.071315 4.959793 6.999929 7.795596 4.947901 5.449986 6.250484 4.231363 3.089662 3.827928 5.366927 4.732391 3.087224 2.191781 9.209692 7.147304 6.356500 6.909561 3.162350 3.022533 3.648965 8.296691 7.951506 7.559843 1.929322 2.201998 2.580489 7.252707 7.732436 7.156790 6.637060 5.912565 7.412443 3.452750 4.046190 2.774192 0.974067 0.000000 4.659799 2.363551 4.988277 6.527028 7.285179 4.260471 4.633786 5.729820 3.764786 1.934250 2.570431 5.328089 4.713261 3.192167 2.261895 8.891752 6.646598 6.015639 6.210460 3.976427 3.696984 4.159587 7.940581 7.661213 7.125163 3.135086 3.336227 3.941585 7.106477 7.734745 6.889834 5.645122 4.901262 6.320595 3.524717 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2.604640 3.439694 5.124227 4.379071 5.838487 1.812861 2.398057 2.191116 4.429658 3.914628 5.121913 5.028250 5.911957 4.961458 5.645109 5.568470 5.526964 3.242153 3.880856 0.000000 3.150928 3.845140 4.210524 3.299105 4.028078 1.813179 2.431708 2.619858 2.262662 3.265211 3.849124 4.796020 4.814409 3.436500 3.454898 6.323371 4.918018 4.761779 4.281394 4.336186 3.967893 3.826510 5.391486 4.993204 5.026262 5.295115 4.870535 6.232950 4.426579 5.216302 3.933705 3.455555 2.472757 3.899231 5.000064 5.910600 5.067693 3.982977 4.498176 3.569966 0.979263 1.584114 3.504008 0.000000 0.982541 3.684039 2.167159 3.510193 4.464232 3.331952 4.237844 3.252376 3.405941 3.676742 4.485220 2.960237 3.229149 3.937359 3.992416 4.916006 3.635262 3.203906 3.442450 3.153411 3.281953 2.306946 3.987699 3.569683 3.621762 4.362243 3.790248 5.226202 3.095583 3.837010 3.102363 3.511873 2.817404 4.279844 4.010092 4.949014 4.028887 4.399921 4.443433 4.124455 1.791042 2.317379 1.571945 2.218940 0.000000 5.121801 5.773165 6.411352 5.445209 5.929854 3.308135 3.575733 4.590407 2.332554 5.366246 6.117494 7.205158 6.991964 0.963604 1.578308 9.489497 8.457748 7.912334 8.119753 3.486929 2.535116 3.972117 8.631841 7.954024 8.494253 4.724820 4.159938 5.236205 6.620843 6.886601 6.163672 7.624540 6.671887 8.180824 6.446804 7.261005 5.827645 3.119696 3.566554 3.813203 4.928703 4.867749 5.555951 4.305043 4.876949 0.000000 H31O15(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6065,.14,-1.1934;1.847,-2.0919,1.3496;-.7147,-1.6041,-1.2902;-2.0411,3.3936,.2176;-2.4153,4.2438,.4664;.5117,3.0268,1.3511;.7398,3.5915,2.098;-1.1298,3.3616,.5684;1.3286,2.9585,.7925;1.892,-1.3792,2.0272;1.9721,-1.809,2.8857;-.8604,-2.5481,-1.0528;.0012,-2.878,-.7342;2.7076,2.5533,-.1348;3.1768,1.7555,.2427;-5.2253,-.671,-1.1995;-2.9189,-2.3839,.3344;-2.0389,-2.5388,-.2234;-2.6766,-1.9659,1.226;1.878,.7577,-2.2389;2.1468,1.5255,-1.7066;.946,.5916,-1.9945;-4.3527,-.5765,-.8067;-3.9549,.2619,-1.1223;-3.516,-1.7323,-.1548;3.3309,-1.3164,-1.58;2.7856,-.5485,-1.9285;3.9324,-1.5806,-2.2845;-2.9128,1.6363,-1.6026;-3.0562,2.0686,-2.4518;-2.6861,2.3482,-.9539;-2.1578,-1.2195,2.4877;-1.524,-.4953,2.2847;-2.7109,-.9535,3.2282;1.7916,-3.0193,-.1723;2.1264,-3.9234,-.1829;2.3798,-2.4927,-.774;3.7985,.304,.7143;3.9044,-.2912,-.0495;3.2796,-.212,1.3537;-.1905,.3596,1.5364;.5888,-.1909,1.7674;-1.4008,.6467,-1.4576;.0595,1.2983,1.6603;-.4997,.2712,-.2255;3.378,3.2282,-.2882; 0.3190816 0.2343024 0.1881045 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55856996254 -1147.55856996 1 1.143867419995e+03 -5.604368779169e+03 1.859028433427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT121.700S Tue Nov 5 13:51:14 2024 -19.28501 -19.25985 -19.25951 -19.25862 -19.25691 -19.25145 -19.25057 -19.24692 -19.24573 -19.24480 -19.24083 -19.23801 -19.23704 -19.22415 -19.21588 -1.19247 -1.15667 -1.15290 -1.15002 -1.14523 -1.14145 -1.13737 -1.13589 -1.13483 -1.12833 -1.12664 -1.12393 -1.11780 -1.11034 -1.10025 -0.69490 -0.69244 -0.67928 -0.67668 -0.67228 -0.67027 -0.66893 -0.66620 -0.66297 -0.65849 -0.65685 -0.65527 -0.65437 -0.64822 -0.63398 -0.62924 -0.56755 -0.56134 -0.55813 -0.55737 -0.54232 -0.53607 -0.52687 -0.51872 -0.51614 -0.50888 -0.50587 -0.50091 -0.49716 -0.49314 -0.47728 -0.45826 -0.45696 -0.45436 -0.45277 -0.45032 -0.44694 -0.44651 -0.44506 -0.44235 -0.44058 -0.43906 -0.43122 -0.42344 -0.41473 -0.12244 -0.09968 -0.09136 -0.08021 -0.06774 -0.06348 -0.05561 -0.04831 -0.04304 -0.03662 -0.02143 -0.01435 -0.00690 -0.00243 0.00077 0.00715 0.00796 0.01135 0.01733 0.02278 0.02919 0.03065 0.03460 0.03952 0.04327 0.04830 0.05399 0.05783 0.06236 0.06467 0.07175 0.07354 0.07999 0.08211 0.08569 0.08794 0.09116 0.09598 0.10210 0.10465 0.10724 0.11200 0.12133 0.12571 0.12710 0.13089 0.13374 0.13570 0.14155 0.14343 0.14837 0.15173 0.15512 0.15824 0.15972 0.16113 0.16551 0.16629 0.16922 0.17065 0.17595 0.17889 0.18050 0.18296 0.18773 0.18969 0.19184 0.19578 0.19927 0.20169 0.21804 0.21933 0.22225 0.23358 0.24838 0.25142 0.26752 0.27499 0.29864 0.30291 0.30871 0.31649 0.32208 0.33100 0.34007 0.34800 0.35370 0.35778 0.36929 0.39021 0.40176 0.40585 0.40858 0.41589 0.41926 0.42538 0.42962 0.43661 0.44299 0.44704 0.44983 0.45655 0.46826 0.47059 0.47999 0.48607 0.49170 0.49877 0.50046 0.50640 0.51700 0.52330 0.52648 0.53166 0.55058 0.55729 0.56296 0.57326 0.58105 0.58729 0.60161 0.62577 0.81473 0.83156 0.83361 0.83975 0.84815 0.85129 0.86397 0.86728 0.87073 0.87692 0.87948 0.89169 0.89344 0.89888 0.91113 0.91502 0.91944 0.92557 0.92913 0.93248 0.93740 0.94462 0.94588 0.94926 0.95806 0.96188 0.96505 0.96892 0.97368 0.97572 0.98550 0.98985 0.99628 0.99910 1.00681 1.00945 1.01470 1.01682 1.02647 1.04066 1.04795 1.05384 1.05497 1.08093 1.09353 1.10174 1.11151 1.13780 1.14952 1.16399 1.16900 1.17035 1.17595 1.18061 1.18880 1.19031 1.20311 1.20867 1.21638 1.21916 1.23195 1.23648 1.24522 1.25043 1.25065 1.26363 1.26977 1.27751 1.28529 1.28798 1.30386 1.31751 1.32493 1.33429 1.34745 1.35362 1.35963 1.36508 1.37662 1.37865 1.38942 1.39862 1.40225 1.40749 1.41619 1.42699 1.43623 1.43754 1.44255 1.46005 1.46622 1.47487 1.47734 1.49363 1.49969 1.50537 1.50823 1.51885 1.52544 1.53956 1.54192 1.56427 1.57148 1.58145 1.59486 1.59796 1.61374 1.62876 1.63557 1.65060 1.66313 1.66523 1.68076 1.69580 1.70842 1.71888 1.73522 1.74173 1.76773 1.78694 1.81828 1.89916 1.90447 1.90777 1.91300 1.91869 1.92399 1.92546 1.93170 1.93473 2.06204 2.08749 2.11036 2.11455 2.12557 2.13930 2.14790 2.15986 2.16617 2.17188 2.18237 2.20171 2.20818 2.21810 2.23846 2.25072 2.25460 2.26494 2.27389 2.28938 2.29557 2.32580 2.33119 2.34502 2.35340 2.37425 2.41285 2.42085 2.42489 2.44722 2.45473 2.45996 2.51393 2.52659 2.54959 2.56417 2.57333 2.57601 2.58239 2.59323 2.60310 2.62053 2.62583 2.64409 2.65425 2.65809 2.67590 2.68895 2.69546 2.71092 2.74459 2.75029 2.78863 2.79209 2.95338 2.95653 2.96021 2.97253 2.97884 2.98280 2.98873 2.99156 2.99584 2.99951 3.00152 3.01563 3.01820 3.02342 3.03088 3.03382 3.03677 3.04140 3.04322 3.04700 3.05080 3.05911 3.08365 3.08616 3.09506 3.10045 3.11764 3.12618 3.16513 3.17202 3.17824 3.17973 3.18165 3.18747 3.19089 3.19538 3.20405 3.20921 3.21604 3.22106 3.23031 3.24173 3.25743 3.26298 3.52313 3.56010 3.58146 3.58291 3.58827 3.59537 3.60294 3.60904 3.61800 3.63056 3.63498 3.64195 3.65903 3.66425 3.68184 3.73549 3.75284 3.76911 3.77621 3.78413 3.78770 3.79439 3.79778 3.80670 3.81171 3.82179 3.82877 3.83985 3.85567 3.86153 3.88631 4.82990 4.83804 4.85885 4.87588 4.90564 4.90774 4.91261 4.92465 4.93183 4.93805 4.94109 4.95480 4.99098 5.02910 5.06936 5.21276 5.23381 5.26500 5.28365 5.29658 5.30703 5.32074 5.33202 5.33814 5.35132 5.36084 5.37694 5.41338 5.43556 5.53213 5.53731 5.54203 5.54429 5.55179 5.55324 5.55709 5.56349 5.57349 5.58314 5.59366 5.62392 5.64332 5.64617 5.66318 5.71804 49.74672 49.75879 49.76432 49.77750 49.78789 49.79131 49.79505 49.80002 49.80638 49.81107 49.81649 49.84001 49.84596 49.85109 49.86251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791535 0.375460 0.354651 -0.710552 0.320018 -0.723363 0.304093 0.399638 0.409270 -0.715894 0.316473 -0.673396 0.386673 -0.760854 0.432913 0.329418 -0.599339 0.469501 0.470620 -0.668394 0.337469 0.382120 -0.718722 0.424379 0.459703 -0.772516 0.431442 0.322310 -0.765048 0.307993 0.448061 -0.670539 0.370982 0.314760 -0.714998 0.311638 0.401662 -0.612500 0.323266 0.334892 -0.771506 0.414241 0.438302 0.409322 0.350013 0.317874 1.00000 -1.3970 2.4150 2.4426 3.7081 -46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087 10.6296 7.2568 -17.8864 -14.3491 2.7510 1.5087 -106.1968 84.6107 55.9893 52.2064 1.5236 -69.9099 -22.9366 5.8347 31.1594 22.5445 -2703.8137 -1564.2580 -1009.1438 -25.1546 2.5661 -265.8541 111.4645 10.3604 -30.5617 -634.7725 -532.1687 -489.9077 -5.7979 14.6893 -103.3309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF51 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.55857 RMSD=8.974e-10 Dipole=1.1144666,-0.3052323,-0.8905818 Quadrupole=2.1483463,9.7784148,-11.926761,-9.5675449,-0.9833242,6.301485 PG=C01 [X(H31O15)] 0 -0.2822099096 -1.0602354338 0.7920944662 0 -1.3610724181 2.6942960594 -0.6935228857 0 -1.9785508476 -0.774693121 0.4698800843 0 3.0412978604 -2.5057289188 -0.4324568595 0 3.8749581127 -2.9332642058 -0.6491709109 0 3.3339810384 0.2921220914 -0.2815286825 0 4.1150611566 0.6697097907 -0.7011033415 0 3.2240460894 -1.5534502543 -0.3122230752 0 3.2059494584 0.7876646764 0.568233765 0 -0.482032779 2.8469263547 -1.1095272417 0 -0.6302436613 3.3822466704 -1.8968197678 0 -2.8229399922 -0.5743165597 0.005598703 0 -2.9383759197 0.3928307999 0.0695759385 0 2.719330301 1.7006902726 1.9303307212 0 2.129348125 2.4624589544 1.6643024066 0 -1.6157252249 -4.9054958487 -1.5373374661 0 -2.5138031319 -1.8296393977 -2.1197691763 0 -2.7160630376 -1.2577489564 -1.2586835389 0 -1.8281745665 -1.3433375706 -2.6868897828 0 0.301985645 0.5227485392 2.9830543213 0 1.2182439208 0.7966666582 2.808165639 0 0.102099088 -0.1491317932 2.3014530211 0 -1.3055309033 -3.999951483 -1.4456827367 0 -0.5533880134 -3.987393173 -0.8172263663 0 -2.1106390415 -2.7149879053 -1.8476296319 0 -1.2974532044 2.5711297904 2.6779663501 0 -0.7366692583 1.7622754036 2.8773074964 0 -1.6801502902 2.8641687959 3.5120500157 0 0.7378169584 -3.6101057584 0.3644016653 0 0.8833143608 -4.1974138544 1.1143887515 0 1.6297996584 -3.3105798628 0.0583281234 0 -0.6894122904 -0.5386021846 -3.3753381214 0 0.0158554292 -0.2447133695 -2.755916813 0 -0.2886928316 -0.7745775812 -4.2171617402 0 -2.6909361538 2.2289558035 0.39931294 0 -3.5111237776 2.7353530885 0.3818811835 0 -2.2948461236 2.3627678781 1.2995604178 0 0.9649680047 3.5549027682 1.256190287 0 0.1906956807 3.4695837118 1.8410224654 0 0.598300221 3.49499897 0.358193474 0 0.7715804098 0.3998706154 -1.3128296101 0 0.4113077787 1.3113983603 -1.2570513235 0 0.0249927271 -1.9882416465 0.7489852517 0 1.7287819102 0.4440323045 -1.1109124393 0 0.1370776084 -0.5910201787 0.037493638 0 3.3967255073 2.0594574437 2.5142441385 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.0602,.7921;-1.3611,2.6943,-.6935;-1.9786,-.7747,.4699;3.0413,-2.5057,-.4325;3.875,-2.9333,-.6492;3.334,.2921,-.2815;4.1151,.6697,-.7011;3.224,-1.5534,-.3122;3.2059,.7877,.5682;-.482,2.8469,-1.1095;-.6302,3.3822,-1.8968;-2.8229,-.5743,.0056;-2.9384,.3928,.0696;2.7193,1.7007,1.9303;2.1293,2.4625,1.6643;-1.6157,-4.9055,-1.5373;-2.5138,-1.8296,-2.1198;-2.7161,-1.2577,-1.2587;-1.8282,-1.3433,-2.6869;.302,.5227,2.9831;1.2182,.7967,2.8082;.1021,-.1491,2.3015;-1.3055,-4,-1.4457;-.5534,-3.9874,-.8172;-2.1106,-2.715,-1.8476;-1.2975,2.5711,2.678;-.7367,1.7623,2.8773;-1.6802,2.8642,3.512;.7378,-3.6101,.3644;.8833,-4.1974,1.1144;1.6298,-3.3106,.0583;-.6894,-.5386,-3.3753;.0159,-.2447,-2.7559;-.2887,-.7746,-4.2172;-2.6909,2.229,.3993;-3.5111,2.7354,.3819;-2.2948,2.3628,1.2996;.965,3.5549,1.2562;.1907,3.4696,1.841;.5983,3.495,.3582;.7716,.3999,-1.3128;.4113,1.3114,-1.2571;.025,-1.9882,.749;1.7288,.444,-1.1109;.1371,-.591,.0375;3.3967,2.0595,2.5142; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF51/opt-b3lyp.chk #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 14H2OH3O CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 531 A 516 A 516 788 531 75 75 1453.9613285786 46 46 46 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) -0.0469727936 0.000000 4.179415 0.000000 1.750123 3.710616 0.000000 3.825530 6.818305 5.386054 0.000000 4.782000 7.686834 6.338397 0.961634 0.000000 4.007290 5.289963 5.470439 2.817164 3.291038 0.000000 4.955637 5.838411 6.370998 3.362819 3.611339 0.963692 0.000000 3.708990 6.261953 5.318380 0.977081 1.562404 1.849098 2.426433 0.000000 3.953746 5.107344 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6065,.14,-1.1934;1.847,-2.0919,1.3496;-.7147,-1.6041,-1.2902;-2.0411,3.3936,.2176;-2.4153,4.2438,.4664;.5117,3.0268,1.3511;.7398,3.5915,2.098;-1.1298,3.3616,.5684;1.3286,2.9585,.7925;1.892,-1.3792,2.0272;1.9721,-1.809,2.8857;-.8604,-2.5481,-1.0528;.0012,-2.878,-.7342;2.7076,2.5533,-.1348;3.1768,1.7555,.2427;-5.2253,-.671,-1.1995;-2.9189,-2.3839,.3344;-2.0389,-2.5388,-.2234;-2.6766,-1.9659,1.226;1.878,.7577,-2.2389;2.1468,1.5255,-1.7066;.946,.5916,-1.9945;-4.3527,-.5765,-.8067;-3.9549,.2619,-1.1223;-3.516,-1.7323,-.1548;3.3309,-1.3164,-1.58;2.7856,-.5485,-1.9285;3.9324,-1.5806,-2.2845;-2.9128,1.6363,-1.6026;-3.0562,2.0686,-2.4518;-2.6861,2.3482,-.9539;-2.1578,-1.2195,2.4877;-1.524,-.4953,2.2847;-2.7109,-.9535,3.2282;1.7916,-3.0193,-.1723;2.1264,-3.9234,-.1829;2.3798,-2.4927,-.774;3.7985,.304,.7143;3.9044,-.2912,-.0495;3.2796,-.212,1.3537;-.1905,.3596,1.5364;.5888,-.1909,1.7674;-1.4008,.6467,-1.4576;.0595,1.2983,1.6603;-.4997,.2712,-.2255;3.378,3.2282,-.2882; 0.3190816 0.2343024 0.1881045 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 531 531 531 531 531 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.55856996254 -1147.55856996 1 1.143867419995e+03 -5.604368779169e+03 1.859028433427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14015.400S Tue Nov 5 14:24:39 2024 -19.28501 -19.25985 -19.25951 -19.25862 -19.25691 -19.25145 -19.25057 -19.24692 -19.24573 -19.24480 -19.24083 -19.23801 -19.23704 -19.22415 -19.21588 -1.19247 -1.15667 -1.15290 -1.15002 -1.14523 -1.14145 -1.13737 -1.13589 -1.13483 -1.12833 -1.12664 -1.12393 -1.11780 -1.11034 -1.10025 -0.69490 -0.69244 -0.67928 -0.67668 -0.67228 -0.67027 -0.66893 -0.66620 -0.66297 -0.65849 -0.65685 -0.65527 -0.65437 -0.64822 -0.63398 -0.62924 -0.56755 -0.56134 -0.55813 -0.55737 -0.54232 -0.53607 -0.52687 -0.51872 -0.51614 -0.50888 -0.50587 -0.50091 -0.49716 -0.49314 -0.47728 -0.45826 -0.45696 -0.45436 -0.45277 -0.45032 -0.44694 -0.44651 -0.44506 -0.44235 -0.44058 -0.43906 -0.43122 -0.42344 -0.41473 -0.12244 -0.09968 -0.09136 -0.08021 -0.06774 -0.06348 -0.05561 -0.04831 -0.04304 -0.03662 -0.02143 -0.01435 -0.00690 -0.00243 0.00077 0.00715 0.00796 0.01135 0.01733 0.02278 0.02919 0.03065 0.03460 0.03952 0.04327 0.04830 0.05399 0.05783 0.06236 0.06467 0.07175 0.07354 0.07999 0.08211 0.08569 0.08794 0.09116 0.09598 0.10210 0.10465 0.10724 0.11200 0.12133 0.12571 0.12710 0.13089 0.13374 0.13570 0.14155 0.14343 0.14837 0.15173 0.15512 0.15824 0.15972 0.16113 0.16551 0.16629 0.16922 0.17065 0.17595 0.17889 0.18050 0.18296 0.18773 0.18969 0.19184 0.19578 0.19927 0.20169 0.21804 0.21933 0.22225 0.23358 0.24838 0.25142 0.26752 0.27499 0.29864 0.30291 0.30871 0.31649 0.32208 0.33100 0.34007 0.34800 0.35370 0.35778 0.36929 0.39021 0.40176 0.40585 0.40858 0.41589 0.41926 0.42538 0.42962 0.43661 0.44299 0.44704 0.44983 0.45655 0.46826 0.47059 0.47999 0.48607 0.49170 0.49877 0.50046 0.50640 0.51700 0.52330 0.52648 0.53166 0.55058 0.55729 0.56296 0.57326 0.58105 0.58729 0.60161 0.62577 0.81473 0.83156 0.83361 0.83975 0.84815 0.85129 0.86397 0.86728 0.87073 0.87692 0.87948 0.89169 0.89344 0.89888 0.91113 0.91502 0.91944 0.92557 0.92913 0.93248 0.93740 0.94462 0.94588 0.94926 0.95806 0.96188 0.96505 0.96892 0.97368 0.97572 0.98550 0.98985 0.99628 0.99910 1.00681 1.00945 1.01470 1.01682 1.02647 1.04066 1.04795 1.05384 1.05497 1.08093 1.09353 1.10174 1.11151 1.13780 1.14952 1.16399 1.16900 1.17035 1.17595 1.18061 1.18880 1.19031 1.20311 1.20867 1.21638 1.21916 1.23195 1.23648 1.24522 1.25043 1.25065 1.26363 1.26977 1.27751 1.28529 1.28798 1.30386 1.31751 1.32493 1.33429 1.34745 1.35362 1.35963 1.36508 1.37662 1.37865 1.38942 1.39862 1.40225 1.40749 1.41619 1.42699 1.43623 1.43754 1.44255 1.46005 1.46622 1.47487 1.47734 1.49363 1.49969 1.50537 1.50823 1.51885 1.52544 1.53956 1.54192 1.56427 1.57148 1.58145 1.59486 1.59796 1.61374 1.62876 1.63557 1.65060 1.66313 1.66523 1.68076 1.69580 1.70842 1.71888 1.73522 1.74173 1.76773 1.78694 1.81828 1.89916 1.90447 1.90777 1.91300 1.91869 1.92399 1.92546 1.93170 1.93473 2.06204 2.08749 2.11036 2.11455 2.12557 2.13930 2.14790 2.15986 2.16617 2.17188 2.18237 2.20171 2.20818 2.21810 2.23846 2.25072 2.25460 2.26494 2.27389 2.28938 2.29557 2.32580 2.33119 2.34502 2.35340 2.37425 2.41285 2.42085 2.42489 2.44722 2.45473 2.45996 2.51393 2.52659 2.54959 2.56417 2.57333 2.57601 2.58239 2.59323 2.60310 2.62053 2.62583 2.64409 2.65425 2.65809 2.67590 2.68895 2.69546 2.71092 2.74459 2.75029 2.78863 2.79209 2.95338 2.95653 2.96021 2.97253 2.97884 2.98280 2.98873 2.99156 2.99584 2.99951 3.00152 3.01563 3.01820 3.02342 3.03088 3.03382 3.03677 3.04140 3.04322 3.04700 3.05080 3.05911 3.08365 3.08616 3.09506 3.10045 3.11764 3.12618 3.16513 3.17202 3.17824 3.17973 3.18165 3.18747 3.19089 3.19538 3.20405 3.20921 3.21604 3.22106 3.23031 3.24173 3.25743 3.26298 3.52313 3.56010 3.58146 3.58291 3.58827 3.59537 3.60294 3.60904 3.61800 3.63056 3.63498 3.64195 3.65903 3.66425 3.68184 3.73549 3.75284 3.76911 3.77621 3.78413 3.78770 3.79439 3.79778 3.80670 3.81171 3.82179 3.82877 3.83985 3.85567 3.86153 3.88631 4.82990 4.83804 4.85885 4.87588 4.90564 4.90774 4.91261 4.92465 4.93183 4.93805 4.94109 4.95480 4.99098 5.02910 5.06936 5.21276 5.23381 5.26500 5.28365 5.29658 5.30703 5.32074 5.33202 5.33814 5.35132 5.36084 5.37694 5.41338 5.43556 5.53213 5.53731 5.54203 5.54429 5.55179 5.55324 5.55709 5.56349 5.57349 5.58314 5.59366 5.62392 5.64332 5.64617 5.66318 5.71804 49.74672 49.75879 49.76432 49.77750 49.78789 49.79131 49.79505 49.80002 49.80638 49.81107 49.81649 49.84001 49.84596 49.85109 49.86251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791535 0.375460 0.354651 -0.710552 0.320018 -0.723363 0.304093 0.399638 0.409270 -0.715894 0.316473 -0.673396 0.386673 -0.760854 0.432913 0.329418 -0.599339 0.469501 0.470620 -0.668394 0.337469 0.382120 -0.718722 0.424379 0.459703 -0.772516 0.431442 0.322310 -0.765048 0.307993 0.448061 -0.670539 0.370982 0.314760 -0.714998 0.311638 0.401662 -0.612500 0.323266 0.334892 -0.771506 0.414241 0.438302 0.409322 0.350013 0.317874 1.00000 -1.3970 2.4150 2.4426 3.7081 -46.2375 -49.6103 -74.7535 -14.3491 2.7510 1.5087 10.6296 7.2568 -17.8864 -14.3491 2.7510 1.5087 -106.1968 84.6107 55.9893 52.2064 1.5236 -69.9099 -22.9366 5.8347 31.1594 22.5445 -2703.8137 -1564.2580 -1009.1438 -25.1546 2.5661 -265.8541 111.4645 10.3604 -30.5617 -634.7725 -532.1687 -489.9077 -5.7979 14.6893 -103.3309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF51 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.55857 RMSD=8.972e-10 Dipole=1.1144666,-0.3052323,-0.8905818 Quadrupole=2.1483463,9.7784148,-11.926761,-9.5675449,-0.9833242,6.301485 PG=C01 [X(H31O15)] 0 -0.2822099096 -1.0602354338 0.7920944662 0 -1.3610724181 2.6942960594 -0.6935228857 0 -1.9785508476 -0.774693121 0.4698800843 0 3.0412978604 -2.5057289188 -0.4324568595 0 3.8749581127 -2.9332642058 -0.6491709109 0 3.3339810384 0.2921220914 -0.2815286825 0 4.1150611566 0.6697097907 -0.7011033415 0 3.2240460894 -1.5534502543 -0.3122230752 0 3.2059494584 0.7876646764 0.568233765 0 -0.482032779 2.8469263547 -1.1095272417 0 -0.6302436613 3.3822466704 -1.8968197678 0 -2.8229399922 -0.5743165597 0.005598703 0 -2.9383759197 0.3928307999 0.0695759385 0 2.719330301 1.7006902726 1.9303307212 0 2.129348125 2.4624589544 1.6643024066 0 -1.6157252249 -4.9054958487 -1.5373374661 0 -2.5138031319 -1.8296393977 -2.1197691763 0 -2.7160630376 -1.2577489564 -1.2586835389 0 -1.8281745665 -1.3433375706 -2.6868897828 0 0.301985645 0.5227485392 2.9830543213 0 1.2182439208 0.7966666582 2.808165639 0 0.102099088 -0.1491317932 2.3014530211 0 -1.3055309033 -3.999951483 -1.4456827367 0 -0.5533880134 -3.987393173 -0.8172263663 0 -2.1106390415 -2.7149879053 -1.8476296319 0 -1.2974532044 2.5711297904 2.6779663501 0 -0.7366692583 1.7622754036 2.8773074964 0 -1.6801502902 2.8641687959 3.5120500157 0 0.7378169584 -3.6101057584 0.3644016653 0 0.8833143608 -4.1974138544 1.1143887515 0 1.6297996584 -3.3105798628 0.0583281234 0 -0.6894122904 -0.5386021846 -3.3753381214 0 0.0158554292 -0.2447133695 -2.755916813 0 -0.2886928316 -0.7745775812 -4.2171617402 0 -2.6909361538 2.2289558035 0.39931294 0 -3.5111237776 2.7353530885 0.3818811835 0 -2.2948461236 2.3627678781 1.2995604178 0 0.9649680047 3.5549027682 1.256190287 0 0.1906956807 3.4695837118 1.8410224654 0 0.598300221 3.49499897 0.358193474 0 0.7715804098 0.3998706154 -1.3128296101 0 0.4113077787 1.3113983603 -1.2570513235 0 0.0249927271 -1.9882416465 0.7489852517 0 1.7287819102 0.4440323045 -1.1109124393 0 0.1370776084 -0.5910201787 0.037493638 0 3.3967255073 2.0594574437 2.5142441385 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2822,-1.0602,.7921;-1.3611,2.6943,-.6935;-1.9786,-.7747,.4699;3.0413,-2.5057,-.4325;3.875,-2.9333,-.6492;3.334,.2921,-.2815;4.1151,.6697,-.7011;3.224,-1.5534,-.3122;3.2059,.7877,.5682;-.482,2.8469,-1.1095;-.6302,3.3822,-1.8968;-2.8229,-.5743,.0056;-2.9384,.3928,.0696;2.7193,1.7007,1.9303;2.1293,2.4625,1.6643;-1.6157,-4.9055,-1.5373;-2.5138,-1.8296,-2.1198;-2.7161,-1.2577,-1.2587;-1.8282,-1.3433,-2.6869;.302,.5227,2.9831;1.2182,.7967,2.8082;.1021,-.1491,2.3015;-1.3055,-4,-1.4457;-.5534,-3.9874,-.8172;-2.1106,-2.715,-1.8476;-1.2975,2.5711,2.678;-.7367,1.7623,2.8773;-1.6802,2.8642,3.512;.7378,-3.6101,.3644;.8833,-4.1974,1.1144;1.6298,-3.3106,.0583;-.6894,-.5386,-3.3753;.0159,-.2447,-2.7559;-.2887,-.7746,-4.2172;-2.6909,2.229,.3993;-3.5111,2.7354,.3819;-2.2948,2.3628,1.2996;.965,3.5549,1.2562;.1907,3.4696,1.841;.5983,3.495,.3582;.7716,.3999,-1.3128;.4113,1.3114,-1.2571;.025,-1.9882,.749;1.7288,.444,-1.1109;.1371,-.591,.0375;3.3967,2.0595,2.5142; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/gas/CONF51/opt-b3lyp.chk #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 14H2OH3O CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 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 954 A 864 A 864 1211 954 75 75 1453.9613285786 46 46 46 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) -0.0469727936 0.000000 4.179415 0.000000 1.750123 3.710616 0.000000 3.825530 6.818305 5.386054 0.000000 4.782000 7.686834 6.338397 0.961634 0.000000 4.007290 5.289963 5.470439 2.817164 3.291038 0.000000 4.955637 5.838411 6.370998 3.362819 3.611339 0.963692 0.000000 3.708990 6.261953 5.318380 0.977081 1.562404 1.849098 2.426433 0.000000 3.953746 5.107344 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6065,.14,-1.1934;1.847,-2.0919,1.3496;-.7147,-1.6041,-1.2902;-2.0411,3.3936,.2176;-2.4153,4.2438,.4664;.5117,3.0268,1.3511;.7398,3.5915,2.098;-1.1298,3.3616,.5684;1.3286,2.9585,.7925;1.892,-1.3792,2.0272;1.9721,-1.809,2.8857;-.8604,-2.5481,-1.0528;.0012,-2.878,-.7342;2.7076,2.5533,-.1348;3.1768,1.7555,.2427;-5.2253,-.671,-1.1995;-2.9189,-2.3839,.3344;-2.0389,-2.5388,-.2234;-2.6766,-1.9659,1.226;1.878,.7577,-2.2389;2.1468,1.5255,-1.7066;.946,.5916,-1.9945;-4.3527,-.5765,-.8067;-3.9549,.2619,-1.1223;-3.516,-1.7323,-.1548;3.3309,-1.3164,-1.58;2.7856,-.5485,-1.9285;3.9324,-1.5806,-2.2845;-2.9128,1.6363,-1.6026;-3.0562,2.0686,-2.4518;-2.6861,2.3482,-.9539;-2.1578,-1.2195,2.4877;-1.524,-.4953,2.2847;-2.7109,-.9535,3.2282;1.7916,-3.0193,-.1723;2.1264,-3.9234,-.1829;2.3798,-2.4927,-.774;3.7985,.304,.7143;3.9044,-.2912,-.0495;3.2796,-.212,1.3537;-.1905,.3596,1.5364;.5888,-.1909,1.7674;-1.4008,.6467,-1.4576;.0595,1.2983,1.6603;-.4997,.2712,-.2255;3.378,3.2282,-.2882; 0.3190816 0.2343024 0.1881045 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= 864 RedAO= T EigKep= 6.65D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 942 942 942 942 942 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57145174432 -1147.60142874090 -0.029976996582 -1147.60156882755 -0.000140086654 -1147.60163328547 -0.000064457917 -1147.60164799440 -0.000014708935 -1147.60164827917 -0.000000284772 -1147.60164836163 -0.000000082458 -1147.60164836597 -0.000000004336 -1147.60164836620 -0.000000000229 -1147.60164837 9 1.143751131952e+03 -5.604464264823e+03 1.859197128720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. 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1.42636 1.43283 1.44738 1.45856 1.46132 1.46987 1.48259 1.49011 1.50023 1.50356 1.51037 1.52436 1.53082 1.53580 1.54123 1.54927 1.55624 1.56111 1.57769 1.59543 1.59724 1.60902 1.61251 1.61629 1.62787 1.63078 1.63662 1.65535 1.67630 1.68487 1.70501 1.72049 1.72593 1.72973 1.74788 1.77632 1.79420 1.80531 1.81976 1.82745 1.86175 1.89948 1.91367 1.93484 1.94410 1.95931 1.97163 1.97796 2.00190 2.02688 2.03993 2.05239 2.06438 2.07980 2.08369 2.09197 2.11822 2.12390 2.12639 2.13521 2.15187 2.16526 2.16798 2.18307 2.19840 2.21561 2.22921 2.26894 2.60959 2.61867 2.62543 2.62926 2.64296 2.64693 2.64948 2.65994 2.66516 2.67422 2.68126 2.69117 2.70270 2.72152 2.72532 2.73238 2.73591 2.74929 2.76115 2.77086 2.78313 2.80491 2.81574 2.82700 2.85594 2.86770 2.87391 2.88287 2.92498 2.92791 2.95299 3.01479 3.01568 3.02269 3.03567 3.04641 3.05160 3.05926 3.07341 3.08150 3.09399 3.09644 3.10758 3.11732 3.12536 3.13864 3.14086 3.15302 3.16008 3.16272 3.17460 3.18413 3.18543 3.20052 3.20996 3.21257 3.21699 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5.72059 5.72564 5.73991 5.75220 5.77177 5.78319 5.79309 5.80205 5.81423 5.83608 5.84398 6.57827 6.65629 6.80522 6.81532 6.82633 6.83333 6.83898 6.85459 6.86343 6.86663 6.87352 6.88466 6.88994 6.89507 6.89932 6.90427 6.91091 6.91218 6.92327 6.93260 6.94188 6.94964 6.95428 6.95498 6.96886 6.99148 7.01052 7.02187 7.03460 7.04571 7.08726 14.23015 14.23612 14.24202 14.24460 14.24939 14.25309 14.25999 14.26579 14.26844 14.27297 14.28102 14.28270 14.28745 14.28925 14.29399 14.29904 14.30286 14.30430 14.30715 14.31163 14.31468 14.31828 14.32191 14.32486 14.33102 14.33520 14.34265 14.34534 14.35013 14.35567 14.35906 14.36266 14.36824 14.37309 14.37442 14.37613 14.38629 14.39433 14.40374 14.41187 14.41569 14.42358 14.42698 14.43204 14.43974 14.54162 14.54527 14.55280 14.56012 14.56307 14.56843 14.57079 14.57886 14.58183 14.58283 14.58500 14.59684 14.59921 14.61958 14.71082 14.79216 14.91460 14.92036 14.92512 14.92662 14.92739 14.92863 14.93235 14.94470 14.94989 14.95824 14.96169 14.97657 14.98871 14.99290 49.86903 49.88400 49.89314 49.89889 49.90783 49.91100 49.92225 49.92727 49.93881 49.94666 49.95628 49.96792 49.97943 49.98728 50.02631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.850413 0.417139 0.398705 -0.641779 0.248609 -0.741600 0.260712 0.401699 0.481923 -0.695511 0.274931 -0.760828 0.383522 -0.789223 0.512225 0.252426 -0.722983 0.573394 0.529739 -0.711284 0.322915 0.406399 -0.655382 0.425276 0.501336 -0.780672 0.510049 0.274356 -0.750248 0.255539 0.474469 -0.670011 0.418496 0.253056 -0.734842 0.274541 0.459565 -0.626026 0.314486 0.320729 -0.829342 0.442850 0.448586 0.413220 0.436382 0.272869 1.00000 -1.5053 2.1320 2.3558 3.5158 -45.7206 -49.5608 -74.2587 -13.3275 2.5538 1.3151 10.7928 6.9526 -17.7454 -13.3275 2.5538 1.3151 -103.9842 78.9531 54.0978 49.2297 0.2531 -67.5907 -22.0587 5.1821 30.3456 22.2356 -2687.9920 -1568.1198 -1003.4748 -15.9052 1.5228 -252.4159 108.8612 8.5222 -32.7766 -633.0261 -532.0290 -488.2848 -5.8951 12.8138 -98.8844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF51 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6016484 RMSD=5.933e-09 Dipole=0.9936781,-0.3300092,-0.9039075 Quadrupole=2.04088,9.4773344,-11.5182144,-8.9743192,-0.5847127,6.4123668 PG=C01 [X(H31O15)] 0 -0.2822099096 -1.0602354338 0.7920944662 0 -1.3610724181 2.6942960594 -0.6935228857 0 -1.9785508476 -0.774693121 0.4698800843 0 3.0412978604 -2.5057289188 -0.4324568595 0 3.8749581127 -2.9332642058 -0.6491709109 0 3.3339810384 0.2921220914 -0.2815286825 0 4.1150611566 0.6697097907 -0.7011033415 0 3.2240460894 -1.5534502543 -0.3122230752 0 3.2059494584 0.7876646764 0.568233765 0 -0.482032779 2.8469263547 -1.1095272417 0 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