Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF22 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1837,1.25,-.6976;-.208,.569,-1.9596;-.1385,2.627,-.9843;-1.3822,.9476,-.0425;.9142,.8245,.1313;-.8479,-1.367,-1.9001;-1.8571,-2.4917,-.32;1.6917,-2.9958,-1.2717;2.3407,-2.4268,-1.7613;-.6042,-2.4096,2.2989;.2669,-2.1496,1.7925;2.043,-3.8917,-1.2943;-1.364,-2.4739,1.5767;-.949,-2.3191,-1.7837;-.0375,-2.6335,-1.6242;-2.3458,-2.5991,.5313;-2.9738,-1.839,.5816;1.6345,.1309,-4.1878;1.2238,-.048,-5.0402;.9098,.1203,-3.5491;3.3827,-1.3724,-2.5429;3.5072,-.6195,-1.9383;2.8317,-.9947,-3.2503;1.4711,-1.7122,1.0872;1.2547,-.8126,.7636;1.5803,-2.249,.2682;-1.8584,2.961,2.4826;-.976,2.5552,2.6063;-1.9204,3.1046,1.5328;-3.3168,.7486,2.9897;-4.0064,.9729,3.6231;-2.8548,1.5988,2.784;-4.0746,-.5131,.6692;-3.8543,-.0599,1.51;-3.7116,.0659,-.0084;-1.0274,-.4791,3.887;-1.905,-.1022,3.6612;-.3968,.2049,3.5844;.5167,1.553,2.7516;.7503,1.3085,1.8304;1.294,1.9837,3.1209;2.5184,2.5992,-3.146;2.2108,1.8374,-3.6707;1.7136,2.9555,-2.7548;3.342,1.0619,-1.054;4.0517,1.4888,-.5632;1.8022,.9883,-.2592;3.1305,1.6665,-1.8024;-.8115,-1.6331,2.9422; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372175/Gau-122847.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372175/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF22/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 -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 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 23 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.4342 1.4072 1.3989 1.44 1.9944 1.7876 1.7742 0.9839 0.9644 1.7312 0.9875 0.9924 0.9625 1.8016 1.7151 1.6758 1.0406 1.0503 1.0294 1.4625 1.4396 0.9773 0.9872 1.7255 0.9629 0.966 1.8919 1.874 0.9737 0.973 1.9069 0.9802 0.9853 0.9791 0.9627 1.7144 1.8038 0.9628 0.9892 1.7698 1.7798 0.9802 0.9624 0.9814 0.9784 1.507 1.829 0.9813 0.9624 0.9748 0.9632 1.7464 0.9627 1.7344 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 19 20 20 23 2 9 9 22 21 18 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 20 21 21 21 22 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 23 43 23 43 43 18 22 23 23 45 21 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 106.6147 107.15 112.2813 109.5398 112.4536 108.6442 142.9994 128.278 113.5944 114.2303 85.9118 96.9446 114.7161 106.4609 114.5753 103.6341 122.2032 116.7506 91.4789 106.6347 106.51 109.2843 104.8018 103.8536 108.6159 106.2016 105.957 109.2648 105.2646 126.7332 122.9976 98.0809 93.3372 102.144 160.9007 106.0488 103.3718 102.9192 163.4923 161.738 104.5943 109.2229 104.4778 104.1504 99.922 104.7475 105.7225 116.0334 115.5538 111.1362 96.8302 109.7519 104.7994 100.7172 103.945 103.6968 106.1405 104.4232 91.8855 105.0602 116.7848 111.2658 123.9571 106.227 104.1291 96.1616 100.2492 163.1862 124.3092 104.595 101.9737 116.0809 105.865 100.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 10 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 10 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 49 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 49 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 36 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 36 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 1 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 1 -1 -1 -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 -2 -2 179.8563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0606 177.5728 179.4809 172.6754 180.133 179.9944 172.2404 175.4759 177.6721 175.7632 168.8608 171.854 176.0133 172.2212 172.2923 179.2372 182.1712 179.294 178.3363 176.4551 179.7542 179.9542 177.7348 180.7971 188.6779 172.3313 177.9552 176.8151 171.0869 187.5713 178.2335 175.2517 183.3066 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 23 43 19 20 43 19 20 23 9 23 9 22 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 37 37 49 49 49 44 48 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 42 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 20 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 20 20 20 23 23 23 43 43 43 22 22 23 23 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 43 43 45 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 18 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 2 2 2 21 21 21 42 42 42 45 45 18 18 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 28 40 41 28 40 41 18 18 22 46 47 22 46 47 70.9153 -171.8679 -52.658 -60.7198 -164.9354 60.8846 179.0357 74.8202 -59.3598 57.6112 -46.6043 179.2157 -14.3046 -54.8295 60.0867 62.7618 177.678 177.258 -67.8258 -6.4896 89.1703 -131.2502 -136.2559 -40.596 98.9835 127.9091 -136.431 3.1485 -88.5523 131.3899 16.3318 46.4743 -93.5834 151.3585 133.8175 -6.2402 -121.2983 -33.3659 -142.5697 -165.4657 85.3305 71.4198 -37.784 -131.4002 121.2571 89.2346 -18.1081 -7.5271 -114.8698 162.5519 52.9872 -80.2646 170.1707 47.406 -62.1587 6.1692 -107.6311 120.9485 7.1482 64.8309 -46.3218 -51.0322 -162.1849 120.237 11.0344 5.58 -103.6226 -81.5782 34.4331 28.712 144.7232 -123.098 -15.3999 -9.0124 98.6857 -145.2786 83.0447 -19.73 -167.3396 -51.3785 43.8251 165.4615 54.8327 -44.1758 -94.1015 14.1316 88.5565 -21.6905 -155.3933 67.9145 -36.5096 131.2177 -98.9555 13.3745 -121.8397 7.987 120.3171 -122.9104 -11.1172 107.2785 -16.6402 95.1531 -146.4513 -131.0515 124.7913 107.532 3.3748 2.5724 -101.5848 -120.6533 132.3191 -10.4296 -117.4572 103.3375 -3.6901 12.3603 -93.2022 136.1542 120.7389 15.1764 -115.4673 -81.4627 20.7606 20.2658 153.1404 -85.7241 125.2001 -101.9253 19.2103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 2104.0502126950 49 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= 598 RedAO= T EigKep= 8.99D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 33 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00109 0.00246 0.00279 0.00339 0.00362 0.00398 0.00426 0.00465 0.00496 0.00558 0.00569 0.00595 0.00662 0.00782 0.00886 0.00953 0.01150 0.01314 0.01387 0.01539 0.01620 0.01679 0.01885 0.02214 0.02297 0.02355 0.02624 0.02705 0.02847 0.02976 0.03091 0.03241 0.03294 0.03326 0.03453 0.03516 0.03719 0.03866 0.03905 0.04008 0.04141 0.04312 0.04464 0.04546 0.04625 0.04698 0.04834 0.04965 0.05018 0.05075 0.05179 0.05215 0.05392 0.05410 0.05551 0.05627 0.05723 0.05916 0.05977 0.06010 0.06126 0.06210 0.06237 0.06286 0.06426 0.06499 0.06576 0.06624 0.06729 0.06760 0.06864 0.06979 0.07099 0.07221 0.07393 0.07431 0.07505 0.07723 0.07788 0.07936 0.08050 0.08170 0.08389 0.08543 0.08841 0.09083 0.09167 0.09366 0.09498 0.09647 0.10119 0.10370 0.10503 0.10798 0.11320 0.11789 0.11902 0.12447 0.13473 0.14218 0.16157 0.17409 0.18311 0.19111 0.21009 0.22479 0.34567 0.36542 0.37780 0.38820 0.39736 0.42452 0.43783 0.45006 0.46534 0.46849 0.47454 0.47976 0.48283 0.48585 0.48832 0.49500 0.49841 0.50178 0.50361 0.50972 0.51050 0.51218 0.51856 0.53056 0.53934 0.54265 0.54848 0.54872 0.54891 0.54920 0.54932 0.54958 0.54990 0.63954 -6.03346603e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.73737 2.68890 2.69446 2.69685 3.50543 3.40223 3.33681 1.85737 1.83464 3.32814 1.86618 1.87326 1.82314 3.42279 3.33123 3.24168 1.95327 1.95777 1.94083 2.84472 2.84342 1.85130 1.86553 3.31733 1.82423 1.83789 3.48541 3.52816 1.84820 1.84791 3.51437 1.85561 1.85948 1.85222 1.83103 3.35384 3.46036 1.82370 1.86510 3.44818 3.42042 1.85151 1.83360 1.85412 1.85719 2.90134 3.38170 1.86203 1.82346 1.84761 1.83464 3.38886 1.82408 3.36584 1.86207 1.86221 1.85818 1.96085 1.88719 1.97302 1.91716 2.26516 2.25624 2.07912 1.97137 1.47471 1.64457 1.95946 1.86542 1.92346 1.80633 2.20043 2.11696 1.50212 1.84582 1.85263 1.90004 1.81635 1.81662 1.94094 1.81310 1.82891 1.82983 1.85152 2.22305 2.17067 1.79006 1.66651 1.65981 2.86134 1.87009 1.84024 1.80212 2.88075 2.89944 1.84564 1.92430 1.83365 1.79052 1.75389 1.73957 1.85976 2.16547 2.14931 1.73932 1.68782 1.76282 1.89197 1.74116 1.81009 1.82152 1.90891 1.82163 1.55594 1.75761 2.14109 1.97917 2.13523 1.85731 1.80150 1.69869 1.64492 2.83893 2.18872 1.78529 1.73132 2.08989 1.85714 1.72410 3.07676 3.02311 3.08031 3.09435 3.00607 3.04484 3.23114 3.01432 2.92681 2.92347 2.94835 2.93903 3.04813 3.06646 3.04249 2.88946 3.10643 3.15326 3.12577 3.11816 3.08555 3.13208 3.16544 3.08408 3.15358 3.28593 3.01909 3.14190 3.06573 3.05655 3.24797 3.11240 3.01274 3.21798 0.81116 2.82355 -1.36031 -0.73452 -2.62442 1.30268 -2.84338 1.54990 -0.80619 1.33032 -0.55958 -2.91567 0.46878 -1.07037 0.99843 1.09125 -3.12313 3.04824 -1.16614 -0.06189 1.54137 -2.32219 -2.35909 -0.75583 1.66380 2.31818 -2.36175 0.05788 -1.45594 2.32960 0.30965 0.88901 -1.60864 2.65459 2.36875 -0.12889 -2.14885 -0.61759 -2.52472 -2.90942 1.46663 1.16975 -0.73738 -2.20448 2.18659 1.60859 -0.28352 0.05461 -1.83750 2.81996 0.87022 -1.36871 2.96474 0.90807 -1.04167 0.18359 -1.72355 2.15648 0.24933 1.07889 -0.88791 -0.92078 -2.88758 2.13348 0.19638 0.16287 -1.77422 -1.41805 0.48109 0.51651 2.41566 -2.46550 -0.59229 -0.58713 1.28608 -2.96645 0.95437 -0.72956 -2.99928 -0.87299 0.81627 2.51586 0.53043 -1.27033 -1.76873 0.16913 1.59258 -0.36725 -2.72627 1.09505 -0.67057 2.20703 -1.78636 -0.02212 -2.26684 0.02296 1.78720 -1.82742 0.15008 2.18541 -0.07613 1.90137 -2.34648 -2.08602 2.40506 2.16243 0.37031 0.45352 -1.33860 -2.14276 2.25834 -0.16609 -2.04817 1.58467 -0.29741 0.14112 -1.61335 2.39108 2.11350 0.35904 -1.91972 -0.77666 0.90124 0.28039 2.61772 -1.50620 2.08328 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-0.00002 -0.00019 0.00020 -0.00022 -0.00001 -0.00018 0.00017 0.00010 -0.00011 -0.00032 0.00038 0.00025 -0.00052 0.00038 -0.00008 -0.00020 0.00009 0.00035 -0.00002 0.00016 -0.00012 -0.00000 0.00023 0.00002 -0.00037 0.00014 0.00100 -0.00054 -0.00012 -0.00063 0.00020 -0.00004 0.00007 -0.00074 0.00075 -0.00033 0.00018 0.00000 0.00006 -0.00040 0.00041 0.00001 -0.00031 0.00011 0.00026 -0.00011 0.00012 -0.00071 -0.00036 -0.00004 0.00002 -0.00019 0.00018 -0.00004 0.00008 0.00009 -0.00006 -0.00001 -0.00004 0.00001 0.00033 -0.00003 0.00005 0.00038 -0.00056 -0.00009 0.00002 -0.00007 0.00038 -0.00037 -0.00000 -0.00004 0.00036 0.00004 0.00028 0.00009 -0.00030 0.00044 -0.00023 0.00028 0.00026 -0.00040 0.00008 0.00073 -0.00035 0.00010 0.00006 -0.00066 0.00001 0.00017 0.00018 -0.00017 -0.00059 -0.00038 -0.00051 0.00030 0.00029 -0.00003 -0.00020 0.00002 0.00021 0.00032 -0.00007 -0.00038 -0.00046 -0.00058 -0.00061 -0.00028 -0.00018 -0.00067 -0.00034 -0.00024 -0.00081 -0.00048 -0.00038 0.00669 0.00046 0.00058 0.00021 0.00034 0.00031 0.00044 0.00043 0.00040 0.00033 0.00036 0.00033 0.00026 0.00025 0.00022 0.00016 -0.00057 -0.00060 -0.00065 -0.00001 -0.00004 -0.00010 0.00002 -0.00001 -0.00006 -0.00005 -0.00048 0.00020 -0.00024 0.00048 0.00004 0.00097 0.00083 0.00075 0.00061 0.00032 0.00018 -0.00040 0.00005 -0.00041 0.00003 -0.00011 0.00034 0.00027 0.00019 0.00014 0.00006 -0.00030 -0.00020 -0.00027 -0.00017 0.00003 -0.00002 0.00015 0.00010 -0.00030 -0.00018 -0.00015 -0.00003 0.00020 -0.00011 0.00021 -0.00010 -0.00644 -0.00665 -0.00652 -0.00033 0.00046 -0.00001 0.00231 0.00266 0.00172 0.00022 0.00028 -0.00017 -0.00040 -0.00048 -0.00019 -0.00045 0.00059 0.00030 0.00043 0.00066 0.00036 0.00049 -0.00063 -0.00068 -0.00062 -0.00017 -0.00022 -0.00016 -0.00016 0.00031 -0.00023 0.00025 -0.00021 0.00027 -0.00009 -0.00031 -0.00011 -0.00033 0.00016 -0.00007 0.00006 0.00003 0.00016 -0.00018 -0.00022 -0.00009 -0.00128 -0.00123 0.00017 0.00069 0.00073 0.00018 0.00070 0.00074 2.73767 2.68870 2.69465 2.69668 3.50561 3.40177 3.33675 1.85740 1.83465 3.32851 1.86616 1.87332 1.82316 3.42224 3.33106 3.24118 1.95336 1.95778 1.94097 2.84441 2.84338 1.85134 1.86552 3.31763 1.82423 1.83787 3.48478 3.52815 1.84817 1.84794 3.51497 1.85568 1.85947 1.85222 1.83102 3.35402 3.46072 1.82370 1.86511 3.44911 3.42063 1.85148 1.83364 1.85410 1.85716 2.90075 3.38198 1.86205 1.82347 1.84763 1.83463 3.38806 1.82409 3.36567 1.86212 1.86215 1.85804 1.96085 1.88721 1.97321 1.91714 2.26497 2.25644 2.07890 1.97136 1.47453 1.64473 1.95956 1.86531 1.92314 1.80671 2.20068 2.11644 1.50251 1.84575 1.85244 1.90013 1.81670 1.81660 1.94110 1.81298 1.82891 1.83005 1.85153 2.22268 2.17081 1.79105 1.66597 1.65970 2.86070 1.87029 1.84020 1.80219 2.88001 2.90020 1.84531 1.92448 1.83365 1.79058 1.75349 1.73998 1.85977 2.16516 2.14941 1.73958 1.68771 1.76295 1.89126 1.74079 1.81006 1.82154 1.90872 1.82181 1.55590 1.75769 2.14118 1.97911 2.13523 1.85727 1.80151 1.69902 1.64489 2.83898 2.18910 1.78472 1.73123 2.08991 1.85707 1.72447 3.07640 3.02310 3.08027 3.09471 3.00611 3.04512 3.23123 3.01401 2.92725 2.92323 2.94864 2.93929 3.04772 3.06654 3.04322 2.88911 3.10653 3.15332 3.12511 3.11817 3.08573 3.13225 3.16528 3.08349 3.15321 3.28542 3.01939 3.14219 3.06570 3.05635 3.24799 3.11261 3.01306 3.21791 0.81078 2.82310 -1.36089 -0.73513 -2.62471 1.30249 -2.84405 1.54956 -0.80643 1.32952 -0.56006 -2.91605 0.47547 -1.06992 0.99901 1.09146 -3.12280 3.04855 -1.16571 -0.06146 1.54177 -2.32186 -2.35873 -0.75550 1.66406 2.31843 -2.36153 0.05804 -1.45651 2.32900 0.30899 0.88900 -1.60868 2.65449 2.36878 -0.12890 -2.14891 -0.61764 -2.52520 -2.90923 1.46640 1.17023 -0.73733 -2.20351 2.18742 1.60935 -0.28291 0.05493 -1.83732 2.81956 0.87027 -1.36912 2.96477 0.90797 -1.04132 0.18386 -1.72337 2.15662 0.24939 1.07859 -0.88811 -0.92106 -2.88775 2.13351 0.19636 0.16302 -1.77412 -1.41835 0.48091 0.51637 2.41563 -2.46530 -0.59240 -0.58692 1.28598 -2.97290 0.94772 -0.73608 -2.99961 -0.87253 0.81627 2.51817 0.53309 -1.26861 -1.76851 0.16941 1.59241 -0.36765 -2.72675 1.09485 -0.67102 2.20762 -1.78606 -0.02170 -2.26618 0.02333 1.78769 -1.82805 0.14940 2.18479 -0.07630 1.90115 -2.34664 -2.08618 2.40537 2.16220 0.37056 0.45331 -1.33833 -2.14285 2.25802 -0.16620 -2.04850 1.58483 -0.29748 0.14119 -1.61332 2.39124 2.11332 0.35882 -1.91981 -0.77794 0.90002 0.28056 2.61840 -1.50547 2.08346 -1.86188 0.29743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.001678 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.841425e-07 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 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 23 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.4486 1.4229 1.4258 1.4271 1.855 1.8004 1.7658 0.9829 0.9708 1.7612 0.9875 0.9913 0.9648 1.8113 1.7628 1.7154 1.0336 1.036 1.027 1.5054 1.5047 0.9797 0.9872 1.7555 0.9653 0.9726 1.8444 1.867 0.978 0.9779 1.8597 0.9819 0.984 0.9802 0.9689 1.7748 1.8311 0.9651 0.987 1.8247 1.81 0.9798 0.9703 0.9812 0.9828 1.5353 1.7895 0.9853 0.9649 0.9777 0.9709 1.7933 0.9653 1.7811 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 19 20 20 23 2 9 9 22 21 18 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 20 21 21 21 22 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 23 43 23 43 43 18 22 23 23 45 21 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 106.6968 106.4657 112.3485 108.128 113.0456 109.8451 129.7844 129.2731 119.1246 112.9513 84.4946 94.2268 112.2686 106.8806 110.2059 103.495 126.0753 121.2928 86.0652 105.758 106.148 108.8644 104.069 104.0846 111.2076 103.883 104.789 104.8413 106.0841 127.3713 124.3703 102.5626 95.484 95.1004 163.9426 107.1481 105.438 103.2539 165.0547 166.126 105.7472 110.2541 105.0605 102.5892 100.4903 99.6703 106.5565 124.0723 123.1461 99.6558 96.7049 101.0023 108.4018 99.7609 103.7107 104.3656 109.3723 104.3717 89.1485 100.7036 122.6755 113.3981 122.3399 106.4158 103.2186 97.3276 94.2469 162.659 125.4043 102.2894 99.1973 119.7416 106.4064 98.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 10 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 49 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 36 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 1 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 -1 -1 -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 -2 176.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2113 176.4888 177.2932 172.2351 174.4562 185.1307 172.7077 167.6937 167.5023 168.9281 168.3943 174.645 175.6951 174.3218 165.5538 177.9856 180.6687 179.0933 178.6572 176.7892 179.4549 181.3665 176.7048 180.6871 188.2698 172.9814 180.0176 175.6535 175.1273 186.0951 178.3275 172.6176 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 23 43 19 20 43 19 20 23 9 23 9 22 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 37 37 49 49 49 44 48 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 20 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 20 20 20 23 23 23 43 43 43 22 22 23 23 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 43 43 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 18 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 2 2 2 21 21 21 42 42 42 45 45 18 18 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 28 40 41 28 40 41 18 18 22 46 47 22 46 46.4761 161.7778 -77.9402 -42.0846 -150.3683 74.6379 -162.9135 88.8028 -46.191 76.2219 -32.0618 -167.0556 26.8589 -61.3278 57.2057 62.5241 -178.9423 174.6513 -66.8151 -3.5459 88.3139 -133.0516 -135.1659 -43.306 95.3285 132.8218 -135.3183 3.3162 -83.4191 133.4763 17.7414 50.9365 -92.1681 152.097 135.7196 -7.385 -123.1199 -35.3854 -144.6557 -166.6977 84.032 67.0218 -42.2485 -126.3072 125.2825 92.1656 -16.2447 3.1291 -105.2812 161.5717 49.8598 -78.4211 169.8669 52.0288 -59.6832 10.5189 -98.7523 123.557 14.2857 61.8159 -50.8733 -52.757 -165.4462 122.2394 11.252 9.3318 -101.6556 -81.2485 27.5645 29.5939 138.407 -141.2627 -33.9358 -33.64 73.687 -169.9651 54.6816 -41.8006 -171.846 -50.0186 46.7691 144.1484 30.3914 -72.7846 -101.3409 9.6906 91.2481 -21.042 -156.2039 62.7415 -38.4208 126.4534 -102.3507 -1.2676 -129.8801 1.3158 102.3989 -104.7036 8.5987 125.2149 -4.3618 108.9405 -134.4433 -119.5199 137.7995 123.8979 21.2173 25.9846 -76.6959 -122.7713 129.3933 -9.516 -117.3515 90.7951 -17.0404 8.0856 -92.4379 136.999 121.0949 20.5714 -109.9917 -44.4994 51.6373 16.0649 149.9841 -86.2991 119.3629 -106.7179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0567803129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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6.585187 6.184019 8.747269 9.612690 8.124689 7.617003 8.031936 6.669834 8.355004 8.523442 7.580210 6.197351 5.302810 6.313111 0.000000 3.640918 3.301753 3.109314 4.974589 4.010021 4.675698 6.790499 5.424255 4.649585 7.815340 6.990169 6.200233 7.656265 5.463739 5.356703 7.576516 7.464542 1.867022 2.540197 2.186029 3.416991 3.135113 2.738586 5.851887 5.112198 5.621334 7.204120 6.949657 6.451524 8.841433 9.730591 8.303691 7.431706 7.947465 6.518787 8.457112 8.619415 7.758797 6.540647 5.593406 6.753655 0.977712 0.000000 2.891683 3.149659 1.920627 4.121838 3.355778 4.874536 6.786423 6.016494 5.373776 7.521374 6.765321 6.888432 7.413453 5.779057 5.791836 7.429224 7.157434 3.056836 3.743663 2.914083 4.380615 3.840714 3.860609 5.745298 4.863712 5.769958 5.972013 5.757591 5.267424 7.905609 8.748079 7.254639 6.835864 7.217639 5.874531 7.707238 7.797966 6.935137 5.556518 4.684399 5.752961 0.970851 1.527278 0.000000 3.560757 3.903555 3.634323 4.886333 2.760622 4.861546 6.403297 4.428191 3.740132 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6.231668 7.157600 5.744548 5.592789 5.786858 4.750010 5.229173 5.568509 4.468026 3.283415 2.323644 3.509541 3.285364 3.446397 2.915146 1.781124 2.410383 0.000000 3.499768 3.772616 3.233767 4.886746 3.075790 4.999373 6.756488 4.979424 4.225808 6.942999 6.019348 5.734097 7.067584 5.719631 5.385945 7.414620 7.377953 3.343114 4.262278 3.409972 3.065900 2.239492 3.004784 4.701057 4.016622 4.681155 6.569831 6.053209 6.036701 8.294949 9.201349 7.730412 7.467171 7.768374 6.566131 7.365784 7.717563 6.568133 5.201086 4.317469 5.180923 1.793308 2.149215 2.101516 0.985364 1.562040 2.163178 0.000000 4.882571 5.363752 6.172879 4.417330 4.202237 4.777301 3.536854 5.189277 5.802661 1.027044 1.647329 5.725958 1.678150 4.751545 4.753992 3.049529 3.163428 7.658536 8.328907 6.880731 6.948197 6.634662 7.180262 2.965677 3.156762 3.676115 4.706864 4.195373 4.732403 3.584366 4.357289 3.933544 3.942184 3.626912 3.983778 1.535325 2.078283 2.017954 3.452795 3.550921 4.134934 8.074407 8.011009 7.522226 6.398348 6.789959 4.932619 7.043802 0.000000 BF3H30O15 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4972,-1.2797,-.6317;-1.2296,-.3707,-1.4894;-1.1019,-2.5591,-.7809;.827,-1.3512,-1.1556;-.4586,-.8346,.7236;-.8657,1.4494,-1.6785;.9966,2.6281,-1.5454;-2.1026,3.1121,.6162;-2.8755,2.5007,.7231;2.2168,2.4814,1.0947;1.2715,2.1975,1.4017;-2.3933,3.9847,.9073;2.1623,2.5722,.0641;-.7433,2.4119,-1.7116;-1.2184,2.74,-.9201;1.9747,2.6909,-1.4241;2.329,1.846,-1.7918;-4.0206,-.1245,-1.5485;-4.4189,.0498,-2.4104;-3.0596,-.1481,-1.6956;-4.0816,1.2899,.8714;-3.6966,.5627,1.4002;-4.1675,.8975,-.0201;-.0856,1.6936,1.8147;-.1933,.8241,1.3713;-.7911,2.264,1.4337;2.9789,-2.8394,.0845;2.6247,-2.4717,.9212;2.2897,-2.6083,-.5562;4.6785,-.7705,-.5092;5.5964,-1.0189,-.6739;4.1898,-1.6075,-.3228;2.8436,.2612,-2.3442;3.5742,-.0451,-1.7677;2.0843,-.2687,-2.0542;3.6801,.4873,1.7555;4.1451,.1204,.9733;3.0169,-.1993,1.9892;1.772,-1.4685,2.1939;.9264,-1.2655,1.7306;1.5311,-1.8204,3.0594;-3.8782,-2.543,-.1143;-4.1056,-1.7645,-.6603;-2.9732,-2.7545,-.3952;-2.9142,-1.0251,1.9706;-3.0026,-1.4067,2.8528;-1.3133,-.9597,1.1926;-3.3571,-1.6503,1.3511;2.8397,1.6985,1.3266; 0.2850139 0.1693846 0.1459815 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= 613 613 613 613 613 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 8.70D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 605 611 611 612 MxSgAt= 49 MxSgA2= 49. 1 -1.60374042e+00 -1.28525806e+00 1.06815944e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 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 0.006342064 -0.003572984 0.004005827 0.001704615 -0.007126053 -0.008637105 0.001276156 0.009562440 -0.002062639 -0.010337669 -0.001699267 0.005514059 0.001850996 -0.001344802 0.002589042 0.000809447 0.005927384 -0.000507372 0.000391056 -0.000143502 -0.000742692 -0.001668463 0.000010266 0.000200232 0.000619541 -0.000119991 -0.000679958 -0.000612539 -0.001110947 0.000890013 -0.001649531 -0.000658001 0.001102484 0.000702658 -0.002599045 -0.000015317 0.002214650 0.000434891 0.001903279 -0.002629263 -0.002445342 -0.000642798 0.003110774 -0.000916226 0.000347872 -0.002098123 -0.001754369 -0.001198554 -0.000807484 0.000104334 0.000033789 0.003259392 0.000471801 0.000448806 -0.000491110 -0.000488372 -0.002842144 -0.004075583 0.000618203 0.004287294 0.001486359 -0.001925326 -0.000250000 0.000418164 0.003266359 0.002310289 -0.001627458 0.001665337 -0.002659993 0.002869650 -0.000431178 0.001374504 -0.001150258 0.003669696 -0.001716521 0.000125752 -0.000608740 -0.000830063 -0.001559165 0.001457521 0.001922113 0.002838562 -0.001827295 0.000345104 -0.000239980 0.000755912 -0.003788490 0.000133381 -0.001688989 -0.000673954 -0.002164379 0.000197916 0.001801448 0.000244706 0.000851949 0.000203075 -0.002172100 -0.002282663 0.000005472 0.000761447 0.001540820 0.002565919 0.001780561 0.002428469 -0.003017065 0.000095968 0.000163408 0.002368879 -0.001782248 0.000707193 -0.000286888 0.001578487 0.002040456 -0.000920117 -0.002693769 -0.000422091 0.003167934 0.000421841 -0.000985699 -0.004772925 0.002305506 0.001033525 0.001194199 0.002347401 0.000724329 -0.000241404 -0.000367745 -0.002807138 -0.001960170 -0.003250347 0.001978658 0.001654895 0.000373391 -0.002645696 -0.000364847 0.002147979 0.000740338 0.001516645 -0.001666708 0.000065171 -0.000912758 0.000270414 0.001275774 -0.000989286 0.000563003 -0.002088433 -0.001040113 0.010337669 0.002439467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94729301534 -1471.94729711247 -0.000004097130 -1471.94729707634 0.000000036133 -1471.94729718358 -0.000000107238 -1471.94729718447 -0.000000000892 -1471.94729718452 -0.000000000050 -1471.94729718 6 1.467093894732e+03 -7.712510588962e+03 2.659320245725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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) PT69333.600S Fri Jul 19 06:07:39 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 47 48 49 B F F F 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 1.000014 -0.521530 -0.450833 -0.445433 -0.925144 0.288389 0.409786 -0.816363 0.453079 -0.750955 0.496309 0.346076 0.515220 -0.673362 0.393251 -0.836347 0.439954 -0.677474 0.354016 0.334072 -0.696272 0.342767 0.356509 -0.804539 0.399472 0.444241 -0.663024 0.381794 0.300317 -0.774019 0.344252 0.419767 -0.677996 0.399339 0.296452 -0.733962 0.390333 0.374329 -0.721689 0.374028 0.341636 -0.649508 0.363580 0.302309 -0.767394 0.340282 0.477956 0.406175 0.500137 -0.00000 -24.65233 -24.65226 -24.64643 -19.16314 -19.13822 -19.13246 -19.13177 -19.13134 -19.12927 -19.12433 -19.12418 -19.12283 -19.12248 -19.12040 -19.12016 -19.11896 -19.11754 -19.11479 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1.07445 1.07586 1.08497 1.08832 1.09207 1.09773 1.10000 1.10594 1.10906 1.11170 1.11380 1.11977 1.12304 1.12527 1.13003 1.13820 1.13922 1.14724 1.16438 1.17016 1.19334 1.19869 1.21190 1.22029 1.23153 1.25237 1.26334 1.27478 1.27926 1.28489 1.29316 1.29553 1.30510 1.31124 1.31803 1.32235 1.32606 1.33451 1.33605 1.33725 1.35157 1.35646 1.36277 1.37321 1.37845 1.38613 1.38794 1.39243 1.39536 1.40581 1.41318 1.41577 1.42039 1.42852 1.43236 1.44338 1.45393 1.46034 1.46687 1.47152 1.47824 1.48881 1.49341 1.50094 1.50589 1.51148 1.51195 1.53328 1.53989 1.54365 1.55636 1.56040 1.57398 1.57609 1.58078 1.59362 1.59819 1.60274 1.61346 1.61733 1.62498 1.62890 1.64353 1.64998 1.65855 1.65901 1.66917 1.67223 1.68284 1.69652 1.70971 1.71876 1.73058 1.73804 1.74214 1.74998 1.75966 1.76867 1.76892 1.77696 1.79397 1.80310 1.81571 1.82321 1.84145 1.85518 1.85977 1.87157 1.90012 1.91832 2.01728 2.02979 2.04514 2.05311 2.05840 2.07255 2.09934 2.15642 2.16029 2.18131 2.19000 2.20242 2.21168 2.22160 2.22800 2.23285 2.24478 2.26996 2.28317 2.28893 2.31580 2.34039 2.34406 2.35070 2.37094 2.37380 2.38614 2.39529 2.40371 2.41254 2.42419 2.43184 2.43754 2.45308 2.49119 2.51955 2.53754 2.54519 2.57036 2.58276 2.59068 2.59789 2.66085 2.67686 2.68086 2.69095 2.70393 2.71375 2.71461 2.72652 2.73991 2.74863 2.76031 2.77041 2.77591 2.79555 2.80335 2.81616 2.82093 2.83045 2.84822 2.86726 2.87008 2.90669 2.91513 2.93508 2.96713 3.07479 3.07752 3.08334 3.08747 3.09474 3.10164 3.10515 3.10796 3.11302 3.11987 3.12787 3.13094 3.13441 3.14265 3.14366 3.14930 3.15133 3.15265 3.16136 3.16441 3.16655 3.16927 3.17152 3.17356 3.18300 3.18998 3.19612 3.21426 3.24852 3.29208 3.30572 3.30962 3.31375 3.32022 3.32036 3.32593 3.32879 3.34472 3.35603 3.36175 3.36640 3.36926 3.38308 3.39260 3.52156 3.56142 3.67364 3.68666 3.69293 3.69835 3.70653 3.71772 3.72249 3.73550 3.74179 3.74386 3.75403 3.75513 3.77836 3.79408 3.81569 3.81858 3.82827 3.84322 3.85473 3.88470 3.89759 3.90577 3.91112 3.91627 3.91785 3.92771 3.93376 3.93733 3.94066 3.94503 3.95121 3.95563 3.95685 3.96265 3.96917 3.97421 3.97594 4.00373 4.09798 4.20827 4.22496 4.37837 4.66120 4.69494 4.97953 5.00333 5.01416 5.02540 5.03033 5.03438 5.03716 5.04005 5.04454 5.04858 5.05935 5.07476 5.10678 5.17548 5.21824 5.38199 5.39946 5.40266 5.40488 5.42525 5.44063 5.45164 5.45913 5.46229 5.47356 5.48541 5.49626 5.50659 5.50781 5.63942 5.65344 5.65819 5.66674 5.66928 5.67229 5.67860 5.69359 5.69902 5.71653 5.72938 5.73575 5.75445 5.76648 5.77844 5.79611 6.36153 6.41571 6.41798 6.45060 6.47628 6.51873 6.61678 6.71368 6.74648 14.59593 49.89417 49.90213 49.91456 49.91728 49.92224 49.92670 49.93271 49.93649 49.94216 49.94451 49.95092 49.96179 49.96533 49.98188 49.99581 66.84937 66.86119 66.87237 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 47 48 49 B F F F 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 1.087822 -0.513156 -0.454526 -0.485414 -0.927244 0.296398 0.403864 -0.804212 0.427994 -0.685274 0.481671 0.352067 0.493403 -0.691356 0.391332 -0.812730 0.419677 -0.681559 0.360289 0.315646 -0.707450 0.346013 0.363499 -0.799352 0.405761 0.439352 -0.641101 0.356212 0.299648 -0.764204 0.360656 0.387848 -0.707716 0.385190 0.319851 -0.745580 0.390755 0.385370 -0.734686 0.403355 0.350405 -0.648095 0.355247 0.301819 -0.744763 0.347271 0.460598 0.370019 0.489388 -0.00000 -8.69594313e-01 -3.45807313e-01 2.12045921e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2103 -0.8790 5.3897 5.8912 -118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673 9.5044 -15.1106 5.6062 -18.0928 6.3638 -4.0673 127.8950 70.4279 60.5945 -40.5265 -14.2699 -66.3027 -88.2406 -74.6561 60.1484 13.8907 -4951.6813 -2737.9168 -1455.9790 -339.6681 83.4747 -261.9803 120.3577 105.1418 -95.8813 -1572.7547 -1089.0209 -708.2383 -39.6082 -53.6670 -31.5825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9472972 7.953E-9 2.762E-5 0.697985,-11.3210248,10.6230398,-6.4911725,-0.7275153,12.0754197 C01 [X(B1F3H30O15)] 2.1756636 0.3385634 0.7238696 0.000004600 -0.000000226 0.000090390 0.000002586 -0.000039753 0.000021429 -0.000021357 -0.000006561 -0.000007190 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1696,1.3156,-.8401;-.3445,.4119,-1.9586;.1137,2.5969,-1.3902;-1.4298,1.3863,-.1768;.8325,.8645,.0704;-.7283,-1.4081,-1.8142;-1.8432,-2.5916,-.3203;1.8152,-3.078,-1.2645;2.4011,-2.4653,-1.7783;-.6357,-2.4592,2.3263;.2138,-2.1745,1.8108;2.2239,-3.9512,-1.2992;-1.382,-2.5454,1.613;-.835,-2.3708,-1.7473;.0743,-2.7013,-1.5933;-2.3887,-2.6572,.5003;-2.897,-1.8115,.5332;1.4292,.1723,-4.1153;1.0347,.0027,-4.9798;.6913,.1944,-3.4821;3.3018,-1.2524,-2.5909;3.4533,-.5284,-1.951;2.6823,-.856,-3.2353;1.4123,-1.6693,1.0529;1.1478,-.7977,.6862;1.5821,-2.2364,.2669;-1.8888,2.8642,2.2703;-1.0241,2.4937,2.5452;-1.9261,2.6375,1.329;-3.4506,.7941,3.1631;-4.1732,1.0411,3.7531;-2.9891,1.6314,2.9177;-3.6485,-.2255,.5708;-3.6868,.0766,1.5021;-2.9327,.3049,.1863;-1.0844,-.4713,3.8759;-1.9801,-.102,3.7205;-.4738,.2158,3.5283;.4951,1.4869,2.7233;.6944,1.2879,1.7791;1.3092,1.8356,3.1062;2.4285,2.5842,-3.0616;2.1612,1.8086,-3.5934;1.6261,2.7949,-2.5573;3.3789,1.055,-.9786;4.1063,1.4331,-.469;1.7454,.9894,-.2717;3.1988,1.684,-1.7154;-.8643,-1.6787,2.9535; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF22 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1696,1.3156,-.8401;-.3445,.4119,-1.9586;.1137,2.5969,-1.3902;-1.4298,1.3863,-.1768;.8325,.8645,.0704;-.7283,-1.4081,-1.8142;-1.8432,-2.5916,-.3203;1.8152,-3.078,-1.2645;2.4011,-2.4653,-1.7783;-.6357,-2.4592,2.3263;.2138,-2.1745,1.8108;2.2239,-3.9512,-1.2992;-1.382,-2.5454,1.613;-.835,-2.3708,-1.7473;.0743,-2.7013,-1.5933;-2.3887,-2.6572,.5003;-2.897,-1.8115,.5332;1.4292,.1723,-4.1153;1.0347,.0027,-4.9798;.6913,.1944,-3.4821;3.3018,-1.2524,-2.5909;3.4533,-.5284,-1.951;2.6823,-.856,-3.2353;1.4123,-1.6693,1.0529;1.1478,-.7977,.6862;1.5821,-2.2364,.2669;-1.8888,2.8642,2.2703;-1.0241,2.4937,2.5452;-1.9261,2.6375,1.329;-3.4506,.7941,3.1631;-4.1732,1.0411,3.7531;-2.9891,1.6314,2.9177;-3.6485,-.2255,.5708;-3.6868,.0766,1.5021;-2.9327,.3049,.1863;-1.0844,-.4713,3.8759;-1.9801,-.102,3.7205;-.4738,.2158,3.5283;.4951,1.4869,2.7233;.6944,1.2879,1.7791;1.3092,1.8356,3.1062;2.4285,2.5842,-3.0616;2.1612,1.8086,-3.5934;1.6261,2.7949,-2.5573;3.3789,1.055,-.9786;4.1063,1.4331,-.469;1.7454,.9894,-.2717;3.1988,1.684,-1.7154;-.8643,-1.6787,2.9535; Optimization 15-agua-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF22/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 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 23 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.4486 1.4229 1.4258 1.4271 1.855 1.8004 1.7658 0.9829 0.9708 1.7612 0.9875 0.9913 0.9648 1.8113 1.7628 1.7154 1.0336 1.036 1.027 1.5054 1.5047 0.9797 0.9872 1.7555 0.9653 0.9726 1.8444 1.867 0.978 0.9779 1.8597 0.9819 0.984 0.9802 0.9689 1.7748 1.8311 0.9651 0.987 1.8247 1.81 0.9798 0.9703 0.9812 0.9828 1.5353 1.7895 0.9853 0.9649 0.9777 0.9709 1.7933 0.9653 1.7811 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 19 20 20 23 2 9 9 22 21 18 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 20 21 21 21 22 23 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 23 43 23 43 43 18 22 23 23 45 21 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 106.6968 106.4657 112.3485 108.128 113.0456 109.8451 129.7844 129.2731 119.1246 112.9513 84.4946 94.2268 112.2686 106.8806 110.2059 103.495 126.0753 121.2928 86.0652 105.758 106.148 108.8644 104.069 104.0846 111.2076 103.883 104.789 104.8413 106.0841 127.3713 124.3703 102.5626 95.484 95.1004 163.9426 107.1481 105.438 103.2539 165.0547 166.126 105.7472 110.2541 105.0605 102.5892 100.4903 99.6703 106.5565 124.0723 123.1461 99.6558 96.7049 101.0023 108.4018 99.7609 103.7107 104.3656 109.3723 104.3717 89.1485 100.7036 122.6755 113.3981 122.3399 106.4158 103.2186 97.3276 94.2469 162.659 125.4043 102.2894 99.1973 119.7416 106.4064 98.7834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 10 14 8 10 10 8 16 5 8 27 27 30 30 36 5 5 42 10 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 49 7 9 11 13 15 17 25 26 28 32 34 37 38 40 47 48 49 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 36 16 21 24 16 14 33 24 24 39 30 33 36 39 39 45 45 36 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 1 1 1 4 1 1 1 6 1 1 2 1 1 6 10 8 1 1 -1 -1 -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 -2 -2 176.2854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2113 176.4888 177.2932 172.2351 174.4562 185.1307 172.7077 167.6937 167.5023 168.9281 168.3943 174.645 175.6951 174.3218 165.5538 177.9856 180.6687 179.0933 178.6572 176.7892 179.4549 181.3665 176.7048 180.6871 188.2698 172.9814 180.0176 175.6535 175.1273 186.0951 178.3275 172.6176 184.3764 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 23 43 19 20 43 19 20 23 9 23 9 22 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 37 37 49 49 49 44 48 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 42 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 20 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 20 20 20 23 23 23 43 43 43 22 22 23 23 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 43 43 45 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 18 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 2 2 2 21 21 21 42 42 42 45 45 18 18 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 28 40 41 28 40 41 18 18 22 46 47 22 46 47 46.4761 161.7778 -77.9402 -42.0846 -150.3683 74.6379 -162.9135 88.8028 -46.191 76.2219 -32.0618 -167.0556 26.8589 -61.3278 57.2057 62.5241 -178.9423 174.6513 -66.8151 -3.5459 88.3139 -133.0516 -135.1659 -43.306 95.3285 132.8218 -135.3183 3.3162 -83.4191 133.4763 17.7414 50.9365 -92.1681 152.097 135.7196 -7.385 -123.1199 -35.3854 -144.6557 -166.6977 84.032 67.0218 -42.2485 -126.3072 125.2825 92.1656 -16.2447 3.1291 -105.2812 161.5717 49.8598 -78.4211 169.8669 52.0288 -59.6832 10.5189 -98.7523 123.557 14.2857 61.8159 -50.8733 -52.757 -165.4462 122.2394 11.252 9.3318 -101.6556 -81.2485 27.5645 29.5939 138.407 -141.2627 -33.9358 -33.64 73.687 -169.9651 54.6816 -41.8006 -171.846 -50.0186 46.7691 144.1484 30.3914 -72.7846 -101.3409 9.6906 91.2481 -21.042 -156.2039 62.7415 -38.4208 126.4534 -102.3507 -1.2676 -129.8801 1.3158 102.3989 -104.7036 8.5987 125.2149 -4.3618 108.9405 -134.4433 -119.5199 137.7995 123.8979 21.2173 25.9846 -76.6959 -122.7713 129.3933 -9.516 -117.3515 90.7951 -17.0404 8.0856 -92.4379 136.999 121.0949 20.5714 -109.9917 -44.4994 51.6373 16.0649 149.9841 -86.2991 119.3629 -106.7179 16.999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00026 0.00027 0.00036 0.00052 0.00072 0.00089 0.00124 0.00139 0.00166 0.00176 0.00208 0.00233 0.00238 0.00246 0.00270 0.00286 0.00318 0.00360 0.00375 0.00398 0.00425 0.00438 0.00473 0.00487 0.00505 0.00518 0.00562 0.00570 0.00605 0.00656 0.00681 0.00687 0.00730 0.00766 0.00810 0.00835 0.00841 0.00876 0.00895 0.00924 0.00955 0.00963 0.00995 0.01001 0.01069 0.01071 0.01126 0.01148 0.01193 0.01214 0.01236 0.01273 0.01321 0.01348 0.01359 0.01382 0.01435 0.01443 0.01514 0.01533 0.01576 0.01588 0.01676 0.01730 0.01743 0.01806 0.01839 0.01881 0.01901 0.01987 0.02017 0.02042 0.02150 0.02188 0.02305 0.02489 0.02557 0.02695 0.02796 0.02919 0.03175 0.03407 0.03872 0.04279 0.04324 0.04374 0.04540 0.04709 0.04905 0.05260 0.05356 0.05465 0.05603 0.05693 0.05855 0.05976 0.06217 0.06756 0.07109 0.07624 0.08178 0.09982 0.12050 0.13876 0.17114 0.19788 0.21627 0.23219 0.29428 0.30052 0.30702 0.32561 0.38099 0.38623 0.39663 0.41615 0.42166 0.42567 0.43091 0.43340 0.43933 0.44149 0.44609 0.45478 0.45965 0.46338 0.46603 0.46873 0.46958 0.47049 0.49214 0.49549 0.49723 0.50030 0.50992 0.52671 0.52703 0.52751 0.52824 0.52833 Angle between quadratic step and forces= 73.79 degrees. 1 2 3 0.00228661 0.00002667 0.00000001 0.00006089 0.00000989 0.00000989 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 R50 R51 R52 R53 R54 R55 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.73737 2.68890 2.69446 2.69685 3.50543 3.40223 3.33681 1.85737 1.83464 3.32814 1.86618 1.87326 1.82314 3.42279 3.33123 3.24168 1.95327 1.95777 1.94083 2.84472 2.84342 1.85130 1.86553 3.31733 1.82423 1.83789 3.48541 3.52816 1.84820 1.84791 3.51437 1.85561 1.85948 1.85222 1.83103 3.35384 3.46036 1.82370 1.86510 3.44818 3.42042 1.85151 1.83360 1.85412 1.85719 2.90134 3.38170 1.86203 1.82346 1.84761 1.83464 3.38886 1.82408 3.36584 1.86207 1.86221 1.85818 1.96085 1.88719 1.97302 1.91716 2.26516 2.25624 2.07912 1.97137 1.47471 1.64457 1.95946 1.86542 1.92346 1.80633 2.20043 2.11696 1.50212 1.84582 1.85263 1.90004 1.81635 1.81662 1.94094 1.81310 1.82891 1.82983 1.85152 2.22305 2.17067 1.79006 1.66651 1.65981 2.86134 1.87009 1.84024 1.80212 2.88075 2.89944 1.84564 1.92430 1.83365 1.79052 1.75389 1.73957 1.85976 2.16547 2.14931 1.73932 1.68782 1.76282 1.89197 1.74116 1.81009 1.82152 1.90891 1.82163 1.55594 1.75761 2.14109 1.97917 2.13523 1.85731 1.80150 1.69869 1.64492 2.83893 2.18872 1.78529 1.73132 2.08989 1.85714 1.72410 3.07676 3.02311 3.08031 3.09435 3.00607 3.04484 3.23114 3.01432 2.92681 2.92347 2.94835 2.93903 3.04813 3.06646 3.04249 2.88946 3.10643 3.15326 3.12577 3.11816 3.08555 3.13208 3.16544 3.08408 3.15358 3.28593 3.01909 3.14190 3.06573 3.05655 3.24797 3.11240 3.01274 3.21798 0.81116 2.82355 -1.36031 -0.73452 -2.62442 1.30268 -2.84338 1.54990 -0.80619 1.33032 -0.55958 -2.91567 0.46878 -1.07037 0.99843 1.09125 -3.12313 3.04824 -1.16614 -0.06189 1.54137 -2.32219 -2.35909 -0.75583 1.66380 2.31818 -2.36175 0.05788 -1.45594 2.32960 0.30965 0.88901 -1.60864 2.65459 2.36875 -0.12889 -2.14885 -0.61759 -2.52472 -2.90942 1.46663 1.16975 -0.73738 -2.20448 2.18659 1.60859 -0.28352 0.05461 -1.83750 2.81996 0.87022 -1.36871 2.96474 0.90807 -1.04167 0.18359 -1.72355 2.15648 0.24933 1.07889 -0.88791 -0.92078 -2.88758 2.13348 0.19638 0.16287 -1.77422 -1.41805 0.48109 0.51651 2.41566 -2.46550 -0.59229 -0.58713 1.28608 -2.96645 0.95437 -0.72956 -2.99928 -0.87299 0.81627 2.51586 0.53043 -1.27033 -1.76873 0.16913 1.59258 -0.36725 -2.72627 1.09505 -0.67057 2.20703 -1.78636 -0.02212 -2.26684 0.02296 1.78720 -1.82742 0.15008 2.18541 -0.07613 1.90137 -2.34648 -2.08602 2.40506 2.16243 0.37031 0.45352 -1.33860 -2.14276 2.25834 -0.16609 -2.04817 1.58467 -0.29741 0.14112 -1.61335 2.39108 2.11350 0.35904 -1.91972 -0.77666 0.90124 0.28039 2.61772 -1.50620 2.08328 -1.86258 0.29669 0.00001 -0.00001 -0.00004 -0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 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-0.00034 -0.00067 -0.00201 0.00040 0.00070 0.00073 0.00150 0.00005 -0.00197 -0.00113 0.00230 0.00090 -0.00090 0.00000 -0.00009 0.00012 0.00090 0.00008 0.00010 -0.00074 -0.00018 0.00057 0.00001 -0.00431 0.00131 0.00399 -0.00231 0.00222 -0.00404 0.00209 0.00097 0.00003 -0.00293 0.00326 0.00069 0.00074 0.00027 0.00032 0.00127 0.00294 0.00041 -0.00111 0.00030 -0.00148 -0.00135 0.00244 -0.00259 -0.00002 0.00012 0.00008 -0.00186 0.00016 -0.00208 0.00166 -0.00174 0.00090 0.00126 -0.00008 0.00002 0.00267 -0.00062 -0.00151 0.00390 -0.00181 0.00009 -0.00270 -0.00014 0.00070 -0.00083 0.00015 0.00039 0.00033 0.00014 0.00004 -0.00016 0.00037 0.00375 0.00040 0.00084 0.00027 -0.00049 -0.00020 0.00155 -0.00012 0.00023 0.00026 -0.00093 0.00011 -0.00020 -0.00031 -0.00027 0.00014 -0.00078 -0.00153 0.00030 -0.00034 0.00030 0.00045 -0.00022 0.00017 0.00134 -0.00044 -0.00397 -0.00394 -0.00380 -0.00198 -0.00039 -0.00099 -0.00159 0.00000 -0.00060 -0.00183 -0.00024 -0.00084 0.03611 0.00088 0.00213 -0.00154 -0.00029 -0.00011 0.00115 0.00260 0.00110 0.00370 0.00366 0.00217 0.00477 0.00273 0.00123 0.00383 -0.00166 -0.00298 -0.00172 -0.00137 -0.00270 -0.00144 0.00007 -0.00125 0.00001 0.00094 -0.00024 0.00106 -0.00012 -0.00047 -0.00165 0.00341 0.00222 0.00173 0.00054 0.00343 0.00224 -0.00125 -0.00242 -0.00151 -0.00268 0.00094 -0.00022 0.00059 0.00082 0.00065 0.00088 -0.00003 -0.00108 -0.00023 -0.00128 0.00076 0.00126 0.00067 0.00117 0.00055 0.00066 0.00099 0.00110 -0.00078 -0.00128 -0.00143 -0.00193 -0.03590 -0.03324 -0.03548 -0.00482 -0.00384 -0.00524 0.01967 0.02095 0.01692 0.00031 0.00217 0.00573 0.00306 -0.00375 -0.00132 -0.00169 0.00440 0.00230 0.00464 0.00542 0.00332 0.00567 -0.00581 -0.00508 -0.00411 -0.00221 -0.00148 -0.00050 0.00059 0.00091 0.00170 0.00202 0.00296 0.00329 -0.00100 -0.00085 -0.00136 -0.00120 -0.00288 -0.00273 0.00056 -0.00049 -0.00274 -0.00144 -0.00249 -0.00475 -0.01418 -0.01416 0.00018 0.00518 0.00193 0.00023 0.00523 0.00198 0.00031 0.00015 -0.00046 -0.00021 0.00140 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-2.084613e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2114.1916591255 49 49 49 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) -0.0581707107 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.448553 0.000000 1.422903 2.303762 0.000000 1.425849 2.302651 2.306558 0.000000 1.427112 2.388944 2.377213 2.334795 0.000000 2.946111 1.865675 4.114505 3.313893 3.339542 0.000000 4.282227 3.735209 5.647584 4.001914 4.388245 2.208070 0.000000 4.839716 4.162386 5.925817 5.625182 4.276767 3.091918 3.809462 0.000000 4.667298 3.981084 5.568556 5.663492 4.118954 3.303317 4.489523 0.991285 0.000000 4.948971 5.166131 6.319650 4.656623 4.276851 4.272842 2.912058 4.391266 5.105833 0.000000 4.399375 4.605382 5.746477 4.396683 3.556249 3.822997 2.991092 3.583027 4.213117 1.033626 0.000000 5.803332 5.105703 6.880344 6.564918 5.196442 3.930369 4.398644 0.964765 1.571250 4.852588 4.107266 0.000000 4.732309 4.751717 6.139989 4.320166 4.348668 3.669670 1.988053 4.334252 5.081261 1.036006 1.650247 4.843559 0.000000 3.854203 2.833484 5.070056 4.115303 4.068329 0.970849 1.761175 2.785065 3.237571 4.079427 3.714605 3.472036 3.409007 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3.959608 5.316322 4.732099 3.196303 3.217925 3.493410 1.762810 2.214885 3.034721 2.063962 2.409356 3.270142 3.149165 2.439257 3.999923 4.507105 5.002833 5.730728 4.555968 3.477380 3.367140 3.921905 0.983993 1.560315 0.000000 3.876654 5.126649 4.180942 2.895391 4.030350 6.023520 6.039816 7.843716 7.949714 5.469226 5.479077 8.723868 5.472911 6.682565 7.053817 5.819668 5.088818 7.683143 8.324624 6.846495 8.217027 7.607100 8.065135 5.738694 5.013945 6.486744 0.000000 3.684913 5.008051 4.097854 2.966586 3.496538 5.858032 5.894308 7.322492 7.417292 4.972944 4.885019 8.177169 5.137098 6.490360 6.732178 5.707515 5.107919 7.467898 8.189642 6.675152 7.689322 7.028269 7.640165 5.049151 4.359588 5.861522 0.980151 0.000000 3.088268 4.273508 3.399399 2.019690 3.512383 5.261278 5.483643 7.306789 7.376816 5.351243 5.288246 8.218280 5.219062 5.977992 6.406533 5.379030 4.622680 6.853789 7.450447 5.997111 7.604365 7.051173 7.367066 5.456129 4.654217 6.098387 0.968941 1.521032 0.000000 5.202127 6.002159 6.056905 3.948307 5.283367 6.085556 5.116693 7.894586 8.323622 4.382685 4.905960 8.638847 4.223010 6.400752 6.875049 4.486554 3.743225 8.784812 9.330115 7.853202 9.104408 8.692925 9.015219 5.845439 5.460182 6.549834 2.742546 3.026282 3.014310 0.000000 6.099311 6.904997 6.873940 4.805167 6.216924 6.990071 5.934484 8.831982 9.279682 5.177092 5.775649 9.558881 5.023321 7.282801 7.786635 5.238546 4.487062 9.698076 10.220796 8.759452 10.068836 9.652175 9.971693 6.770220 6.410930 7.484660 3.277327 3.672344 3.670741 0.965060 0.000000 4.708545 5.679766 5.396051 3.473834 4.826975 6.061398 5.443437 7.921472 8.239485 4.756174 5.095878 8.724844 4.661555 6.513018 6.964616 4.959391 4.188943 8.432833 9.011909 7.521121 8.845093 8.359083 8.729902 5.809025 5.290913 6.548516 1.774776 2.178064 2.160186 0.986971 1.564702 0.000000 4.058074 4.209602 5.095602 2.842386 4.638659 3.951507 3.106717 6.430914 6.865286 4.141049 4.500326 7.201575 3.406592 4.229866 4.967139 2.739534 1.755455 6.920991 7.265939 5.952797 7.704324 7.542347 7.413673 5.284750 4.831650 5.612087 3.940903 4.263778 3.426063 2.792583 3.465038 3.064347 0.000000 4.403548 4.822852 5.400036 3.102865 4.805616 4.685599 3.720125 6.919326 7.367786 4.052063 4.514095 7.681589 3.492736 4.968002 5.607533 3.187815 2.264396 7.598464 8.019533 6.634992 8.207212 7.954316 7.992343 5.408417 4.980279 5.885364 3.404914 3.744404 3.112547 1.824698 2.496791 2.215349 0.979776 0.000000 3.116015 3.363163 4.125413 1.886780 3.808275 3.434463 3.135796 6.007545 6.323158 4.182847 4.322767 6.849164 3.544582 3.911280 4.609343 3.027898 2.144914 6.127526 6.520734 5.157727 7.000423 6.785543 6.677018 4.850512 4.256271 5.181534 3.461663 3.741483 2.785703 3.060889 3.847505 3.037005 0.970300 1.533656 0.000000 5.125497 5.947251 6.211359 4.471536 4.465514 5.777730 4.762324 6.451857 6.935069 2.560195 2.975062 7.059553 3.084050 5.940618 6.019031 4.227788 4.031763 8.401878 9.118110 7.598446 7.852933 7.385653 8.056432 3.954595 3.906885 4.822005 3.788232 3.250471 4.106036 2.776311 3.441357 2.994518 4.190273 3.564774 4.199057 0.000000 5.107535 5.932319 6.147153 4.208009 4.708302 5.822900 4.748142 6.936181 7.417324 3.050830 3.571422 7.595232 3.281660 6.029556 6.262113 4.131044 3.731190 8.549741 9.208492 7.687757 8.309949 7.865770 8.407738 4.591434 4.413017 5.401193 3.303080 3.005548 3.636946 1.810009 2.473389 2.160415 3.566424 2.804692 3.682947 0.981160 0.000000 4.515001 5.492005 5.496022 4.001529 3.752905 5.589706 4.956717 6.249759 6.604051 2.937160 3.022607 6.924378 3.481067 5.886703 5.919600 4.592417 4.353471 7.877034 8.643487 7.106584 7.338605 6.782275 7.540325 3.638554 3.425541 4.569191 3.255624 2.541273 3.579196 3.054373 3.797043 2.950206 4.361239 3.801138 4.150150 0.982784 1.551459 0.000000 3.628920 4.876590 4.277631 3.482250 2.745749 5.519687 5.600492 6.203494 6.286277 4.124080 3.783841 6.981613 4.584300 6.052853 6.029222 5.516484 5.213634 7.026149 7.863363 6.341587 6.604691 5.887460 6.765968 3.686945 3.129711 4.591202 2.790186 1.831145 3.021548 4.030070 4.801252 3.492616 4.973365 4.579105 4.425312 2.767293 3.105753 1.789516 0.000000 2.758175 3.977094 3.477792 2.889235 1.765763 4.712142 5.088946 5.438743 5.445538 4.013604 3.495656 6.266039 4.362686 5.306601 5.260330 5.167636 4.904726 6.043820 6.888436 5.373588 5.687514 4.982388 5.804482 3.128527 2.397771 3.936430 3.065830 2.234773 2.981766 4.397743 5.258456 3.870785 4.755076 4.553980 4.081583 3.264291 3.585252 2.360876 0.985342 0.000000 4.246317 5.514973 4.714515 4.299174 3.222858 6.235735 6.424916 6.595656 6.599157 4.778744 4.354185 7.330239 5.354058 6.771134 6.647910 6.375825 6.133034 7.411569 8.295775 6.817729 6.779634 5.980124 7.024646 4.063453 3.580060 4.971741 3.461851 2.488384 3.777399 4.872745 5.577339 4.307350 5.937615 5.534217 5.372473 3.412298 3.866718 2.445588 0.964934 1.561857 0.000000 3.646203 3.691225 2.855210 4.964240 3.913344 5.240295 7.249307 5.972164 5.210152 7.990932 7.161727 6.772014 7.917407 6.077020 5.969485 7.960260 7.785011 2.815417 3.505285 2.984342 3.962833 3.460122 3.453957 6.004512 5.208013 5.918949 6.866323 6.585187 6.184019 8.747269 9.612690 8.124689 7.617003 8.031936 6.669834 8.355004 8.523442 7.580210 6.197351 5.302810 6.313111 0.000000 3.640918 3.301753 3.109314 4.974589 4.010021 4.675698 6.790499 5.424255 4.649585 7.815340 6.990169 6.200233 7.656265 5.463739 5.356703 7.576516 7.464542 1.867022 2.540197 2.186029 3.416991 3.135113 2.738586 5.851887 5.112198 5.621334 7.204120 6.949657 6.451524 8.841433 9.730591 8.303691 7.431706 7.947465 6.518787 8.457112 8.619415 7.758797 6.540647 5.593406 6.753655 0.977712 0.000000 2.891683 3.149659 1.920627 4.121838 3.355778 4.874536 6.786423 6.016494 5.373776 7.521374 6.765321 6.888432 7.413453 5.779057 5.791836 7.429224 7.157434 3.056836 3.743663 2.914083 4.380615 3.840714 3.860609 5.745298 4.863712 5.769958 5.972013 5.757591 5.267424 7.905609 8.748079 7.254639 6.835864 7.217639 5.874531 7.707238 7.797966 6.935137 5.556518 4.684399 5.752961 0.970851 1.527278 0.000000 3.560757 3.903555 3.634323 4.886333 2.760622 4.861546 6.403297 4.428191 3.740132 6.276064 5.313032 5.147780 6.507381 5.484880 5.040644 7.016656 7.063243 3.797287 4.755289 3.772440 2.815989 1.859727 3.038130 3.926374 3.343927 3.951378 6.448025 5.820052 5.997615 7.991441 8.911975 7.487650 7.309192 7.552139 6.461872 6.768851 7.220759 5.988290 4.712425 3.855569 4.645293 2.753273 2.981265 2.931178 0.000000 4.293630 4.803291 4.259596 5.544054 3.366386 5.766786 7.184552 5.121709 4.451926 6.741692 5.776158 5.764006 7.091222 6.365526 5.883384 7.736667 7.783213 4.695935 5.641672 4.719664 3.515896 2.543679 3.862678 4.381652 3.881205 4.514265 6.744906 6.044133 6.408825 8.408765 9.302192 7.864786 7.998069 8.152172 7.158924 7.032026 7.546766 6.199832 4.820280 4.088557 4.557244 3.295679 3.699504 3.516679 0.965264 0.000000 2.024016 2.747143 2.548999 3.201299 0.982877 3.774467 5.069934 4.187379 3.825550 4.930710 4.085655 5.068985 5.082087 4.486246 4.261490 5.566373 5.481284 3.942158 4.862636 3.471246 3.581434 2.835679 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3.452795 3.550921 4.134934 8.074407 8.011009 7.522226 6.398348 6.789959 4.932619 7.043802 0.000000 BF3H30O15 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4972,-1.2797,-.6317;-1.2296,-.3707,-1.4894;-1.1019,-2.5591,-.7809;.827,-1.3512,-1.1556;-.4586,-.8346,.7236;-.8657,1.4494,-1.6785;.9966,2.6281,-1.5454;-2.1026,3.1121,.6162;-2.8755,2.5007,.7231;2.2168,2.4814,1.0947;1.2715,2.1975,1.4017;-2.3933,3.9847,.9073;2.1623,2.5722,.0641;-.7433,2.4119,-1.7116;-1.2184,2.74,-.9201;1.9747,2.6909,-1.4241;2.329,1.846,-1.7918;-4.0206,-.1245,-1.5485;-4.4189,.0498,-2.4104;-3.0596,-.1481,-1.6956;-4.0816,1.2899,.8714;-3.6966,.5627,1.4002;-4.1675,.8975,-.0201;-.0856,1.6936,1.8147;-.1933,.8241,1.3713;-.7911,2.264,1.4337;2.9789,-2.8394,.0845;2.6247,-2.4717,.9212;2.2897,-2.6083,-.5562;4.6785,-.7705,-.5092;5.5964,-1.0189,-.6739;4.1898,-1.6075,-.3228;2.8436,.2612,-2.3442;3.5742,-.0451,-1.7677;2.0843,-.2687,-2.0542;3.6801,.4873,1.7555;4.1451,.1204,.9733;3.0169,-.1993,1.9892;1.772,-1.4685,2.1939;.9264,-1.2655,1.7306;1.5311,-1.8204,3.0594;-3.8782,-2.543,-.1143;-4.1056,-1.7645,-.6603;-2.9732,-2.7545,-.3952;-2.9142,-1.0251,1.9706;-3.0026,-1.4067,2.8528;-1.3133,-.9597,1.1926;-3.3571,-1.6503,1.3511;2.8397,1.6985,1.3266; 0.2850139 0.1693846 0.1459815 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= 598 RedAO= T EigKep= 8.70D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 605 611 611 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94729718459 -1471.94729718 1 1.467093866938e+03 -7.712510558353e+03 2.659320242911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.09D+01 1.08D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.74D+00 1.26D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.32D-02 1.21D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.21D-04 7.82D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.09D-07 2.37D-05. 92 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.59D-10 9.30D-07. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.35D-13 2.57D-08. 1 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.23D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 836 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.940 -1.658 183.748 -0.840 -0.999 182.824 177.669 -1.795 171.235 -0.918 -1.148 171.161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33744.700S Fri Jul 19 06:43:26 2024 -24.65233 -24.65226 -24.64643 -19.16314 -19.13822 -19.13246 -19.13177 -19.13134 -19.12927 -19.12433 -19.12418 -19.12283 -19.12248 -19.12040 -19.12016 -19.11896 -19.11754 -19.11479 -6.85986 -1.20376 -1.16211 -1.15831 -1.06883 -1.03105 -1.02897 -1.02509 -1.02302 -1.02109 -1.01641 -1.01327 -1.01044 -1.00861 -1.00604 -1.00098 -0.99821 -0.99689 -0.99544 -0.58604 -0.56596 -0.56034 -0.55151 -0.54874 -0.54341 -0.54254 -0.53996 -0.53853 -0.53359 -0.53154 -0.53014 -0.52938 -0.52873 -0.52732 -0.52409 -0.51757 -0.50326 -0.49978 -0.44604 -0.44170 -0.43937 -0.43535 -0.42962 -0.42731 -0.42243 -0.41336 -0.41064 -0.40961 -0.40598 -0.40191 -0.39742 -0.39649 -0.39399 -0.38842 -0.37997 -0.37683 -0.37487 -0.37163 -0.35832 -0.33412 -0.33386 -0.33203 -0.33177 -0.33074 -0.32994 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3.17152 3.17356 3.18300 3.18998 3.19612 3.21426 3.24852 3.29208 3.30572 3.30962 3.31375 3.32022 3.32036 3.32593 3.32879 3.34472 3.35603 3.36175 3.36640 3.36926 3.38308 3.39260 3.52156 3.56142 3.67364 3.68666 3.69293 3.69835 3.70653 3.71772 3.72249 3.73550 3.74179 3.74386 3.75403 3.75513 3.77836 3.79408 3.81569 3.81858 3.82827 3.84322 3.85473 3.88470 3.89760 3.90577 3.91112 3.91627 3.91785 3.92771 3.93376 3.93733 3.94066 3.94503 3.95121 3.95563 3.95685 3.96265 3.96917 3.97421 3.97594 4.00373 4.09798 4.20827 4.22496 4.37837 4.66120 4.69494 4.97953 5.00333 5.01416 5.02540 5.03033 5.03438 5.03716 5.04005 5.04454 5.04858 5.05935 5.07476 5.10678 5.17548 5.21824 5.38199 5.39946 5.40266 5.40488 5.42525 5.44063 5.45164 5.45913 5.46229 5.47356 5.48541 5.49626 5.50659 5.50781 5.63942 5.65344 5.65819 5.66674 5.66928 5.67229 5.67860 5.69359 5.69902 5.71653 5.72938 5.73575 5.75445 5.76648 5.77844 5.79611 6.36153 6.41571 6.41798 6.45060 6.47628 6.51873 6.61678 6.71368 6.74648 14.59593 49.89418 49.90213 49.91456 49.91728 49.92224 49.92670 49.93271 49.93649 49.94216 49.94451 49.95092 49.96179 49.96533 49.98188 49.99581 66.84937 66.86119 66.87238 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 47 48 49 B F F F 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 1.087823 -0.513156 -0.454526 -0.485414 -0.927245 0.296398 0.403864 -0.804212 0.427993 -0.685274 0.481671 0.352067 0.493403 -0.691355 0.391331 -0.812730 0.419677 -0.681559 0.360289 0.315646 -0.707450 0.346013 0.363499 -0.799352 0.405761 0.439352 -0.641101 0.356212 0.299648 -0.764204 0.360655 0.387848 -0.707716 0.385190 0.319851 -0.745579 0.390755 0.385370 -0.734685 0.403355 0.350405 -0.648095 0.355247 0.301819 -0.744763 0.347271 0.460598 0.370019 0.489388 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.087823 -0.513156 -0.454526 -0.485414 -0.466647 -0.024151 0.779188 -0.003626 0.010811 -0.005624 0.002062 0.045761 0.014759 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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 28.3821 31.9628 37.8782 45.9840 47.0519 52.4400 55.5335 60.1700 61.8788 67.2586 73.6861 74.0598 81.3373 81.6687 90.4113 100.6162 105.2964 121.7922 127.5969 139.5888 150.8187 154.5536 159.9841 163.6862 176.4210 176.7737 181.2943 183.0462 186.9953 191.0510 196.5384 203.2812 213.9160 219.4705 224.0243 228.8274 235.0717 241.1261 246.7032 253.6711 257.3133 274.9045 279.7332 289.0552 319.7591 323.7167 346.4945 353.4330 357.9215 363.4503 376.4170 416.5252 427.2857 443.1782 447.9813 450.6197 466.3979 479.8868 483.4377 492.4986 505.9553 511.0362 516.3185 523.3098 553.6029 557.5621 563.9356 598.4051 606.4792 615.6895 622.7214 651.4321 662.6224 679.8578 687.0001 691.5806 695.5657 717.4655 719.8160 727.7156 743.8865 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF22/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2114.1916591255 49 49 49 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) -0.0581707107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448553 0.000000 1.422903 2.303762 0.000000 1.425849 2.302651 2.306558 0.000000 1.427112 2.388944 2.377213 2.334795 0.000000 2.946111 1.865675 4.114505 3.313893 3.339542 0.000000 4.282227 3.735209 5.647584 4.001914 4.388245 2.208070 0.000000 4.839716 4.162386 5.925817 5.625182 4.276767 3.091918 3.809462 0.000000 4.667298 3.981084 5.568556 5.663492 4.118954 3.303317 4.489523 0.991285 0.000000 4.948971 5.166131 6.319650 4.656623 4.276851 4.272842 2.912058 4.391266 5.105833 0.000000 4.399375 4.605382 5.746477 4.396683 3.556249 3.822997 2.991092 3.583027 4.213117 1.033626 0.000000 5.803332 5.105703 6.880344 6.564918 5.196442 3.930369 4.398644 0.964765 1.571250 4.852588 4.107266 0.000000 4.732309 4.751717 6.139989 4.320166 4.348668 3.669670 1.988053 4.334252 5.081261 1.036006 1.650247 4.843559 0.000000 3.854203 2.833484 5.070056 4.115303 4.068329 0.970849 1.761175 2.785065 3.237571 4.079427 3.714605 3.472036 3.409007 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3.452795 3.550921 4.134934 8.074407 8.011009 7.522226 6.398348 6.789959 4.932619 7.043802 0.000000 BF3H30O15 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4972,-1.2797,-.6317;-1.2296,-.3707,-1.4894;-1.1019,-2.5591,-.7809;.827,-1.3512,-1.1556;-.4586,-.8346,.7236;-.8657,1.4494,-1.6785;.9966,2.6281,-1.5454;-2.1026,3.1121,.6162;-2.8755,2.5007,.7231;2.2168,2.4814,1.0947;1.2715,2.1975,1.4017;-2.3933,3.9847,.9073;2.1623,2.5722,.0641;-.7433,2.4119,-1.7116;-1.2184,2.74,-.9201;1.9747,2.6909,-1.4241;2.329,1.846,-1.7918;-4.0206,-.1245,-1.5485;-4.4189,.0498,-2.4104;-3.0596,-.1481,-1.6956;-4.0816,1.2899,.8714;-3.6966,.5627,1.4002;-4.1675,.8975,-.0201;-.0856,1.6936,1.8147;-.1933,.8241,1.3713;-.7911,2.264,1.4337;2.9789,-2.8394,.0845;2.6247,-2.4717,.9212;2.2897,-2.6083,-.5562;4.6785,-.7705,-.5092;5.5964,-1.0189,-.6739;4.1898,-1.6075,-.3228;2.8436,.2612,-2.3442;3.5742,-.0451,-1.7677;2.0843,-.2687,-2.0542;3.6801,.4873,1.7555;4.1451,.1204,.9733;3.0169,-.1993,1.9892;1.772,-1.4685,2.1939;.9264,-1.2655,1.7306;1.5311,-1.8204,3.0594;-3.8782,-2.543,-.1143;-4.1056,-1.7645,-.6603;-2.9732,-2.7545,-.3952;-2.9142,-1.0251,1.9706;-3.0026,-1.4067,2.8528;-1.3133,-.9597,1.1926;-3.3571,-1.6503,1.3511;2.8397,1.6985,1.3266; 0.2850139 0.1693846 0.1459815 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= 598 RedAO= T EigKep= 8.70D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 605 611 611 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94729718455 -1471.94729718 1 1.467093904833e+03 -7.712510567426e+03 2.659320214088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT351.300S Fri Jul 19 06:43:51 2024 -24.65233 -24.65226 -24.64643 -19.16314 -19.13822 -19.13246 -19.13178 -19.13134 -19.12927 -19.12433 -19.12418 -19.12283 -19.12248 -19.12040 -19.12016 -19.11896 -19.11754 -19.11479 -6.85986 -1.20376 -1.16211 -1.15831 -1.06884 -1.03105 -1.02897 -1.02509 -1.02302 -1.02109 -1.01641 -1.01327 -1.01044 -1.00861 -1.00604 -1.00098 -0.99821 -0.99689 -0.99544 -0.58604 -0.56596 -0.56034 -0.55151 -0.54874 -0.54341 -0.54254 -0.53996 -0.53853 -0.53359 -0.53154 -0.53014 -0.52938 -0.52873 -0.52732 -0.52409 -0.51757 -0.50326 -0.49978 -0.44604 -0.44170 -0.43937 -0.43535 -0.42962 -0.42732 -0.42243 -0.41336 -0.41064 -0.40961 -0.40598 -0.40191 -0.39742 -0.39649 -0.39399 -0.38842 -0.37997 -0.37683 -0.37487 -0.37163 -0.35832 -0.33412 -0.33386 -0.33203 -0.33177 -0.33074 -0.32994 -0.32675 -0.32410 -0.32337 -0.32293 -0.32003 -0.31842 -0.31809 -0.31649 -0.00685 0.01278 0.02277 0.02533 0.04882 0.05548 0.05794 0.06203 0.07721 0.08435 0.09249 0.09562 0.09644 0.10306 0.11058 0.11394 0.11785 0.12470 0.12819 0.13124 0.13594 0.13985 0.14253 0.14338 0.15002 0.15391 0.15875 0.16080 0.16720 0.17292 0.17527 0.17816 0.17984 0.18245 0.18681 0.19466 0.19560 0.19940 0.20433 0.20508 0.20761 0.21050 0.21275 0.21671 0.22083 0.22501 0.23300 0.23379 0.23882 0.23966 0.24310 0.24532 0.24675 0.25068 0.25383 0.25911 0.26032 0.26356 0.26483 0.26601 0.26995 0.27293 0.27546 0.27793 0.28184 0.28373 0.28781 0.28953 0.29091 0.29455 0.29534 0.29636 0.30322 0.30535 0.30949 0.31155 0.31614 0.31812 0.31942 0.32862 0.33430 0.33709 0.34846 0.35776 0.36401 0.36975 0.37506 0.38499 0.39600 0.40902 0.41777 0.42340 0.42988 0.44075 0.44406 0.45793 0.45984 0.46793 0.47193 0.48080 0.48147 0.50178 0.50328 0.50629 0.51548 0.51816 0.52531 0.53149 0.53586 0.54264 0.54421 0.54910 0.55640 0.56319 0.56665 0.56871 0.58031 0.58152 0.58599 0.59263 0.59674 0.60300 0.61150 0.61926 0.62555 0.62999 0.63818 0.64268 0.65070 0.65759 0.66183 0.66721 0.67354 0.67435 0.68103 0.69001 0.69738 0.70521 0.71633 0.72118 0.74494 0.75541 0.78889 0.84150 0.94296 0.95682 0.96237 0.96668 0.97425 0.97765 0.98466 0.98719 1.00000 1.00345 1.00943 1.01418 1.01541 1.02160 1.02971 1.03763 1.03876 1.04109 1.04923 1.05232 1.05898 1.06398 1.06827 1.07445 1.07586 1.08497 1.08832 1.09207 1.09773 1.10000 1.10594 1.10906 1.11170 1.11380 1.11977 1.12304 1.12527 1.13003 1.13820 1.13922 1.14724 1.16438 1.17016 1.19334 1.19869 1.21190 1.22029 1.23153 1.25237 1.26334 1.27478 1.27926 1.28489 1.29316 1.29553 1.30510 1.31124 1.31803 1.32235 1.32606 1.33451 1.33605 1.33725 1.35157 1.35646 1.36277 1.37321 1.37845 1.38613 1.38794 1.39243 1.39536 1.40581 1.41318 1.41577 1.42039 1.42852 1.43236 1.44338 1.45393 1.46034 1.46687 1.47152 1.47824 1.48881 1.49341 1.50094 1.50589 1.51148 1.51195 1.53328 1.53989 1.54365 1.55636 1.56040 1.57398 1.57609 1.58078 1.59362 1.59819 1.60274 1.61346 1.61733 1.62498 1.62890 1.64353 1.64998 1.65855 1.65901 1.66917 1.67223 1.68284 1.69652 1.70971 1.71876 1.73058 1.73804 1.74214 1.74998 1.75966 1.76867 1.76892 1.77696 1.79397 1.80310 1.81571 1.82321 1.84145 1.85518 1.85977 1.87157 1.90012 1.91832 2.01728 2.02979 2.04514 2.05311 2.05840 2.07255 2.09934 2.15642 2.16029 2.18131 2.19000 2.20242 2.21168 2.22160 2.22800 2.23285 2.24478 2.26996 2.28317 2.28893 2.31580 2.34039 2.34406 2.35070 2.37094 2.37380 2.38614 2.39529 2.40371 2.41254 2.42419 2.43184 2.43754 2.45308 2.49119 2.51955 2.53754 2.54519 2.57036 2.58276 2.59068 2.59789 2.66085 2.67686 2.68086 2.69095 2.70393 2.71375 2.71461 2.72652 2.73991 2.74863 2.76031 2.77041 2.77591 2.79555 2.80335 2.81616 2.82093 2.83045 2.84822 2.86726 2.87008 2.90669 2.91513 2.93508 2.96713 3.07479 3.07752 3.08334 3.08747 3.09474 3.10164 3.10515 3.10796 3.11302 3.11987 3.12787 3.13094 3.13441 3.14265 3.14366 3.14930 3.15133 3.15265 3.16136 3.16441 3.16655 3.16927 3.17152 3.17356 3.18300 3.18998 3.19612 3.21426 3.24852 3.29208 3.30572 3.30962 3.31375 3.32022 3.32036 3.32593 3.32879 3.34472 3.35603 3.36175 3.36640 3.36926 3.38308 3.39260 3.52156 3.56142 3.67364 3.68666 3.69293 3.69835 3.70653 3.71772 3.72249 3.73550 3.74179 3.74386 3.75403 3.75513 3.77836 3.79408 3.81569 3.81858 3.82827 3.84322 3.85473 3.88470 3.89759 3.90577 3.91112 3.91627 3.91785 3.92771 3.93376 3.93733 3.94066 3.94503 3.95121 3.95563 3.95685 3.96265 3.96917 3.97421 3.97594 4.00373 4.09798 4.20827 4.22496 4.37837 4.66120 4.69494 4.97953 5.00333 5.01416 5.02540 5.03033 5.03438 5.03716 5.04005 5.04454 5.04858 5.05935 5.07476 5.10677 5.17548 5.21824 5.38199 5.39946 5.40266 5.40488 5.42525 5.44063 5.45164 5.45913 5.46229 5.47356 5.48541 5.49626 5.50659 5.50781 5.63942 5.65344 5.65819 5.66674 5.66928 5.67229 5.67860 5.69359 5.69902 5.71653 5.72938 5.73575 5.75445 5.76648 5.77844 5.79611 6.36153 6.41571 6.41798 6.45060 6.47628 6.51873 6.61678 6.71368 6.74648 14.59593 49.89417 49.90213 49.91456 49.91728 49.92224 49.92670 49.93271 49.93649 49.94216 49.94451 49.95092 49.96179 49.96533 49.98188 49.99581 66.84937 66.86119 66.87237 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 47 48 49 B F F F 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 1.087823 -0.513156 -0.454526 -0.485414 -0.927244 0.296398 0.403864 -0.804212 0.427994 -0.685275 0.481671 0.352067 0.493403 -0.691356 0.391332 -0.812730 0.419677 -0.681559 0.360289 0.315646 -0.707450 0.346013 0.363499 -0.799352 0.405761 0.439352 -0.641100 0.356211 0.299648 -0.764204 0.360656 0.387848 -0.707716 0.385190 0.319851 -0.745580 0.390755 0.385370 -0.734686 0.403355 0.350405 -0.648094 0.355247 0.301819 -0.744763 0.347271 0.460598 0.370019 0.489388 -0.00000 -2.2103 -0.8790 5.3897 5.8912 -118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673 9.5044 -15.1106 5.6062 -18.0928 6.3638 -4.0673 127.8950 70.4279 60.5945 -40.5264 -14.2699 -66.3027 -88.2406 -74.6561 60.1484 13.8907 -4951.6810 -2737.9167 -1455.9789 -339.6682 83.4747 -261.9803 120.3577 105.1418 -95.8813 -1572.7546 -1089.0208 -708.2382 -39.6082 -53.6670 -31.5825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9472972 RMSD=3.422e-09 Dipole=2.1756637,0.3385639,0.7238693 Quadrupole=0.6979896,-11.321027,10.6230374,-6.4911749,-0.7275164,12.075424 PG=C01 [X(B1F3H30O15)] 0 -0.1696165154 1.3155627332 -0.8401160188 0 -0.3444870034 0.4118979355 -1.9586490057 0 0.1136894193 2.5968996407 -1.3901751569 0 -1.4298179694 1.3862754134 -0.1768384404 0 0.8324557369 0.8644880096 0.0703955519 0 -0.7283007118 -1.4081478384 -1.8142018148 0 -1.8432184896 -2.5916446746 -0.320258745 0 1.815191797 -3.0779920267 -1.2644523261 0 2.401076175 -2.465318816 -1.7782781764 0 -0.6356653847 -2.459199231 2.3263156034 0 0.2137680832 -2.1744504026 1.8107937668 0 2.2238741244 -3.9512284449 -1.2992176419 0 -1.3820396469 -2.5453897756 1.6130099418 0 -0.8349662566 -2.3707958155 -1.747280789 0 0.074330971 -2.7012851063 -1.5933471301 0 -2.3887472881 -2.6571798244 0.500315655 0 -2.8969853919 -1.8115047912 0.5332382444 0 1.4291880498 0.1722617748 -4.1152598063 0 1.0346982307 0.0026625416 -4.9798366542 0 0.6913111266 0.1943528216 -3.482063245 0 3.3017597713 -1.2524160054 -2.5908755205 0 3.4533336045 -0.5284478359 -1.9510055973 0 2.6822702774 -0.855996647 -3.2353252171 0 1.412312504 -1.6693204762 1.0528678495 0 1.1477923102 -0.7976541119 0.6862054775 0 1.5821303346 -2.2364370779 0.2668763835 0 -1.8888280017 2.8642271229 2.2702537404 0 -1.024063517 2.4937197846 2.5452124645 0 -1.9260616237 2.6374625261 1.3289575335 0 -3.450577044 0.7941121406 3.1630722131 0 -4.1732171503 1.0411366974 3.7530815516 0 -2.9891493523 1.6313518336 2.9176641996 0 -3.6484712185 -0.2254785621 0.5708154435 0 -3.6867890385 0.076637278 1.5020610379 0 -2.9326928952 0.3048549531 0.1862506671 0 -1.0844477588 -0.4712616456 3.8759272613 0 -1.9801021129 -0.1020346497 3.7205276547 0 -0.4737693692 0.2158436259 3.5283330288 0 0.495062203 1.4869251444 2.7232950044 0 0.6944128637 1.287859078 1.7790854482 0 1.3092191933 1.8356264366 3.1062480276 0 2.4285274809 2.5842422932 -3.0615790473 0 2.1611812191 1.8086052148 -3.5934000728 0 1.6261011099 2.7949080172 -2.5573134352 0 3.3788967076 1.0550431282 -0.9785860706 0 4.1063326323 1.4330916205 -0.4690274948 0 1.7453688032 0.989404846 -0.2717042219 0 3.1988377063 1.6840274931 -1.7154030058 0 -0.8642561752 -1.6786799335 2.9534953907 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1696,1.3156,-.8401;-.3445,.4119,-1.9586;.1137,2.5969,-1.3902;-1.4298,1.3863,-.1768;.8325,.8645,.0704;-.7283,-1.4081,-1.8142;-1.8432,-2.5916,-.3203;1.8152,-3.078,-1.2645;2.4011,-2.4653,-1.7783;-.6357,-2.4592,2.3263;.2138,-2.1745,1.8108;2.2239,-3.9512,-1.2992;-1.382,-2.5454,1.613;-.835,-2.3708,-1.7473;.0743,-2.7013,-1.5933;-2.3887,-2.6572,.5003;-2.897,-1.8115,.5332;1.4292,.1723,-4.1153;1.0347,.0027,-4.9798;.6913,.1944,-3.4821;3.3018,-1.2524,-2.5909;3.4533,-.5284,-1.951;2.6823,-.856,-3.2353;1.4123,-1.6693,1.0529;1.1478,-.7977,.6862;1.5821,-2.2364,.2669;-1.8888,2.8642,2.2703;-1.0241,2.4937,2.5452;-1.9261,2.6375,1.329;-3.4506,.7941,3.1631;-4.1732,1.0411,3.7531;-2.9891,1.6314,2.9177;-3.6485,-.2255,.5708;-3.6868,.0766,1.5021;-2.9327,.3049,.1863;-1.0844,-.4713,3.8759;-1.9801,-.102,3.7205;-.4738,.2158,3.5283;.4951,1.4869,2.7233;.6944,1.2879,1.7791;1.3092,1.8356,3.1062;2.4285,2.5842,-3.0616;2.1612,1.8086,-3.5934;1.6261,2.7949,-2.5573;3.3789,1.055,-.9786;4.1063,1.4331,-.469;1.7454,.9894,-.2717;3.1988,1.684,-1.7154;-.8643,-1.6787,2.9535; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF22/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2114.1916591255 49 49 49 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) -0.0581707107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448553 0.000000 1.422903 2.303762 0.000000 1.425849 2.302651 2.306558 0.000000 1.427112 2.388944 2.377213 2.334795 0.000000 2.946111 1.865675 4.114505 3.313893 3.339542 0.000000 4.282227 3.735209 5.647584 4.001914 4.388245 2.208070 0.000000 4.839716 4.162386 5.925817 5.625182 4.276767 3.091918 3.809462 0.000000 4.667298 3.981084 5.568556 5.663492 4.118954 3.303317 4.489523 0.991285 0.000000 4.948971 5.166131 6.319650 4.656623 4.276851 4.272842 2.912058 4.391266 5.105833 0.000000 4.399375 4.605382 5.746477 4.396683 3.556249 3.822997 2.991092 3.583027 4.213117 1.033626 0.000000 5.803332 5.105703 6.880344 6.564918 5.196442 3.930369 4.398644 0.964765 1.571250 4.852588 4.107266 0.000000 4.732309 4.751717 6.139989 4.320166 4.348668 3.669670 1.988053 4.334252 5.081261 1.036006 1.650247 4.843559 0.000000 3.854203 2.833484 5.070056 4.115303 4.068329 0.970849 1.761175 2.785065 3.237571 4.079427 3.714605 3.472036 3.409007 0.000000 4.094134 3.162398 5.302225 4.580078 4.007185 1.537920 2.304294 1.811264 2.345980 3.990796 3.447488 2.503878 3.525059 0.979663 0.000000 4.743836 4.432239 6.118946 4.210417 4.791985 3.110330 0.987542 4.578711 5.307656 2.539049 2.953552 5.117534 1.504675 2.747352 3.232974 0.000000 4.370720 4.203364 5.674303 3.589232 4.613447 3.221237 1.564449 5.200028 5.817219 2.957736 3.382405 5.844614 1.999889 3.124979 3.760691 0.987196 0.000000 3.819670 2.802556 3.877563 5.015866 4.284271 3.528076 5.722749 4.340536 3.655527 7.258244 6.488637 5.056164 6.935539 4.147392 4.056224 6.624644 6.652792 0.000000 4.506813 3.346222 4.523715 5.572882 5.127230 3.888418 6.060074 4.889139 4.267071 7.888646 7.178190 5.531216 7.469861 4.424745 4.438688 6.987618 7.010231 0.965339 0.000000 2.996363 1.854992 3.237572 4.104190 3.617868 2.713866 4.917584 4.109641 3.591662 6.522229 5.818386 4.929443 6.145303 3.452388 3.511785 5.785961 5.746476 0.972568 1.548543 0.000000 4.659413 4.057680 5.140302 5.931112 4.202512 4.107172 5.781006 2.702223 1.715424 6.413923 5.455321 3.180221 6.425139 4.367485 3.675674 6.626515 6.963987 2.803565 3.524475 3.114771 0.000000 4.214287 3.912512 4.608205 5.537057 3.591007 4.275354 5.913508 3.107256 2.211006 6.224403 5.230224 3.694838 6.336489 4.671752 4.033212 6.683591 6.938606 3.045021 3.912249 3.239652 0.978028 0.000000 4.311143 3.521181 4.682380 5.593871 4.160489 3.735834 5.655982 3.094096 2.189058 6.671642 5.770194 3.679552 6.548207 4.108509 3.592009 6.550915 6.800232 1.844401 2.548550 2.264516 0.977871 1.533396 0.000000 3.872391 4.060425 5.084832 4.350465 2.778790 3.587551 3.651663 2.741649 3.102685 2.537674 1.505363 3.376099 2.981553 3.658300 3.139681 3.966010 4.342842 5.486461 6.271495 4.955676 4.125613 3.806654 4.545645 0.000000 2.920772 3.268818 4.111413 3.486899 1.800382 3.185038 3.630085 3.074155 3.228855 2.937927 2.008150 3.878774 3.211479 3.511120 3.157925 3.999938 4.172711 4.906525 5.723402 4.308935 3.947866 3.513243 4.211464 0.981944 0.000000 4.112268 3.959608 5.316322 4.732099 3.196303 3.217925 3.493410 1.762810 2.214885 3.034721 2.063962 2.409356 3.270142 3.149165 2.439257 3.999923 4.507105 5.002833 5.730728 4.555968 3.477380 3.367140 3.921905 0.983993 1.560315 0.000000 3.876654 5.126649 4.180942 2.895391 4.030350 6.023520 6.039816 7.843716 7.949714 5.469226 5.479077 8.723868 5.472911 6.682565 7.053817 5.819668 5.088818 7.683143 8.324624 6.846495 8.217027 7.607100 8.065135 5.738694 5.013945 6.486744 0.000000 3.684913 5.008051 4.097854 2.966586 3.496538 5.858032 5.894308 7.322492 7.417292 4.972944 4.885019 8.177169 5.137098 6.490360 6.732178 5.707515 5.107919 7.467898 8.189642 6.675152 7.689322 7.028269 7.640165 5.049151 4.359588 5.861522 0.980151 0.000000 3.088268 4.273508 3.399399 2.019690 3.512383 5.261278 5.483643 7.306789 7.376816 5.351243 5.288246 8.218280 5.219062 5.977992 6.406533 5.379030 4.622680 6.853789 7.450447 5.997111 7.604365 7.051173 7.367066 5.456129 4.654217 6.098387 0.968941 1.521032 0.000000 5.202127 6.002159 6.056905 3.948307 5.283367 6.085556 5.116693 7.894586 8.323622 4.382685 4.905960 8.638847 4.223010 6.400752 6.875049 4.486554 3.743225 8.784812 9.330115 7.853202 9.104408 8.692925 9.015219 5.845439 5.460182 6.549834 2.742546 3.026282 3.014310 0.000000 6.099311 6.904997 6.873940 4.805167 6.216924 6.990071 5.934484 8.831982 9.279682 5.177092 5.775649 9.558881 5.023321 7.282801 7.786635 5.238546 4.487062 9.698076 10.220796 8.759452 10.068836 9.652175 9.971693 6.770220 6.410930 7.484660 3.277327 3.672344 3.670741 0.965060 0.000000 4.708545 5.679766 5.396051 3.473834 4.826975 6.061398 5.443437 7.921472 8.239485 4.756174 5.095878 8.724844 4.661555 6.513018 6.964616 4.959391 4.188943 8.432833 9.011909 7.521121 8.845093 8.359083 8.729902 5.809025 5.290913 6.548516 1.774776 2.178064 2.160186 0.986971 1.564702 0.000000 4.058074 4.209602 5.095602 2.842386 4.638659 3.951507 3.106717 6.430914 6.865286 4.141049 4.500326 7.201575 3.406592 4.229866 4.967139 2.739534 1.755455 6.920991 7.265939 5.952797 7.704324 7.542347 7.413673 5.284750 4.831650 5.612087 3.940903 4.263778 3.426063 2.792583 3.465038 3.064347 0.000000 4.403548 4.822852 5.400036 3.102865 4.805616 4.685599 3.720125 6.919326 7.367786 4.052063 4.514095 7.681589 3.492736 4.968002 5.607533 3.187815 2.264396 7.598464 8.019533 6.634992 8.207212 7.954316 7.992343 5.408417 4.980279 5.885364 3.404914 3.744404 3.112547 1.824698 2.496791 2.215349 0.979776 0.000000 3.116015 3.363163 4.125413 1.886780 3.808275 3.434463 3.135796 6.007545 6.323158 4.182847 4.322767 6.849164 3.544582 3.911280 4.609343 3.027898 2.144914 6.127526 6.520734 5.157727 7.000423 6.785543 6.677018 4.850512 4.256271 5.181534 3.461663 3.741483 2.785703 3.060889 3.847505 3.037005 0.970300 1.533656 0.000000 5.125497 5.947251 6.211359 4.471536 4.465514 5.777730 4.762324 6.451857 6.935069 2.560195 2.975062 7.059553 3.084050 5.940618 6.019031 4.227788 4.031763 8.401878 9.118110 7.598446 7.852933 7.385653 8.056432 3.954595 3.906885 4.822005 3.788232 3.250471 4.106036 2.776311 3.441357 2.994518 4.190273 3.564774 4.199057 0.000000 5.107535 5.932319 6.147153 4.208009 4.708302 5.822900 4.748142 6.936181 7.417324 3.050830 3.571422 7.595232 3.281660 6.029556 6.262113 4.131044 3.731190 8.549741 9.208492 7.687757 8.309949 7.865770 8.407738 4.591434 4.413017 5.401193 3.303080 3.005548 3.636946 1.810009 2.473389 2.160415 3.566424 2.804692 3.682947 0.981160 0.000000 4.515001 5.492005 5.496022 4.001529 3.752905 5.589706 4.956717 6.249759 6.604051 2.937160 3.022607 6.924378 3.481067 5.886703 5.919600 4.592417 4.353471 7.877034 8.643487 7.106584 7.338605 6.782275 7.540325 3.638554 3.425541 4.569191 3.255624 2.541273 3.579196 3.054373 3.797043 2.950206 4.361239 3.801138 4.150150 0.982784 1.551459 0.000000 3.628920 4.876590 4.277631 3.482250 2.745749 5.519687 5.600492 6.203494 6.286277 4.124080 3.783841 6.981613 4.584300 6.052853 6.029222 5.516484 5.213634 7.026149 7.863363 6.341587 6.604691 5.887460 6.765968 3.686945 3.129711 4.591202 2.790186 1.831145 3.021548 4.030070 4.801252 3.492616 4.973365 4.579105 4.425312 2.767293 3.105753 1.789516 0.000000 2.758175 3.977094 3.477792 2.889235 1.765763 4.712142 5.088946 5.438743 5.445538 4.013604 3.495656 6.266039 4.362686 5.306601 5.260330 5.167636 4.904726 6.043820 6.888436 5.373588 5.687514 4.982388 5.804482 3.128527 2.397771 3.936430 3.065830 2.234773 2.981766 4.397743 5.258456 3.870785 4.755076 4.553980 4.081583 3.264291 3.585252 2.360876 0.985342 0.000000 4.246317 5.514973 4.714515 4.299174 3.222858 6.235735 6.424916 6.595656 6.599157 4.778744 4.354185 7.330239 5.354058 6.771134 6.647910 6.375825 6.133034 7.411569 8.295775 6.817729 6.779634 5.980124 7.024646 4.063453 3.580060 4.971741 3.461851 2.488384 3.777399 4.872745 5.577339 4.307350 5.937615 5.534217 5.372473 3.412298 3.866718 2.445588 0.964934 1.561857 0.000000 3.646203 3.691225 2.855210 4.964240 3.913344 5.240295 7.249307 5.972164 5.210152 7.990932 7.161727 6.772014 7.917407 6.077020 5.969485 7.960260 7.785011 2.815417 3.505285 2.984342 3.962833 3.460122 3.453957 6.004512 5.208013 5.918949 6.866323 6.585187 6.184019 8.747269 9.612690 8.124689 7.617003 8.031936 6.669834 8.355004 8.523442 7.580210 6.197351 5.302810 6.313111 0.000000 3.640918 3.301753 3.109314 4.974589 4.010021 4.675698 6.790499 5.424255 4.649585 7.815340 6.990169 6.200233 7.656265 5.463739 5.356703 7.576516 7.464542 1.867022 2.540197 2.186029 3.416991 3.135113 2.738586 5.851887 5.112198 5.621334 7.204120 6.949657 6.451524 8.841433 9.730591 8.303691 7.431706 7.947465 6.518787 8.457112 8.619415 7.758797 6.540647 5.593406 6.753655 0.977712 0.000000 2.891683 3.149659 1.920627 4.121838 3.355778 4.874536 6.786423 6.016494 5.373776 7.521374 6.765321 6.888432 7.413453 5.779057 5.791836 7.429224 7.157434 3.056836 3.743663 2.914083 4.380615 3.840714 3.860609 5.745298 4.863712 5.769958 5.972013 5.757591 5.267424 7.905609 8.748079 7.254639 6.835864 7.217639 5.874531 7.707238 7.797966 6.935137 5.556518 4.684399 5.752961 0.970851 1.527278 0.000000 3.560757 3.903555 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3.614739 2.989020 2.113828 3.274564 4.814966 4.227025 4.331006 6.231668 7.157600 5.744548 5.592789 5.786858 4.750010 5.229173 5.568509 4.468026 3.283415 2.323644 3.509541 3.285364 3.446397 2.915146 1.781124 2.410383 0.000000 3.499768 3.772616 3.233767 4.886746 3.075790 4.999373 6.756488 4.979424 4.225808 6.942999 6.019348 5.734097 7.067584 5.719631 5.385945 7.414620 7.377953 3.343114 4.262278 3.409972 3.065900 2.239492 3.004784 4.701057 4.016622 4.681155 6.569831 6.053209 6.036701 8.294949 9.201349 7.730412 7.467171 7.768374 6.566131 7.365784 7.717563 6.568133 5.201086 4.317469 5.180923 1.793308 2.149215 2.101516 0.985364 1.562040 2.163178 0.000000 4.882571 5.363752 6.172879 4.417330 4.202237 4.777301 3.536854 5.189277 5.802661 1.027044 1.647329 5.725958 1.678150 4.751545 4.753992 3.049529 3.163428 7.658536 8.328907 6.880731 6.948197 6.634662 7.180262 2.965677 3.156762 3.676115 4.706864 4.195373 4.732403 3.584366 4.357289 3.933544 3.942184 3.626912 3.983778 1.535325 2.078283 2.017954 3.452795 3.550921 4.134934 8.074407 8.011009 7.522226 6.398348 6.789959 4.932619 7.043802 0.000000 BF3H30O15 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4972,-1.2797,-.6317;-1.2296,-.3707,-1.4894;-1.1019,-2.5591,-.7809;.827,-1.3512,-1.1556;-.4586,-.8346,.7236;-.8657,1.4494,-1.6785;.9966,2.6281,-1.5454;-2.1026,3.1121,.6162;-2.8755,2.5007,.7231;2.2168,2.4814,1.0947;1.2715,2.1975,1.4017;-2.3933,3.9847,.9073;2.1623,2.5722,.0641;-.7433,2.4119,-1.7116;-1.2184,2.74,-.9201;1.9747,2.6909,-1.4241;2.329,1.846,-1.7918;-4.0206,-.1245,-1.5485;-4.4189,.0498,-2.4104;-3.0596,-.1481,-1.6956;-4.0816,1.2899,.8714;-3.6966,.5627,1.4002;-4.1675,.8975,-.0201;-.0856,1.6936,1.8147;-.1933,.8241,1.3713;-.7911,2.264,1.4337;2.9789,-2.8394,.0845;2.6247,-2.4717,.9212;2.2897,-2.6083,-.5562;4.6785,-.7705,-.5092;5.5964,-1.0189,-.6739;4.1898,-1.6075,-.3228;2.8436,.2612,-2.3442;3.5742,-.0451,-1.7677;2.0843,-.2687,-2.0542;3.6801,.4873,1.7555;4.1451,.1204,.9733;3.0169,-.1993,1.9892;1.772,-1.4685,2.1939;.9264,-1.2655,1.7306;1.5311,-1.8204,3.0594;-3.8782,-2.543,-.1143;-4.1056,-1.7645,-.6603;-2.9732,-2.7545,-.3952;-2.9142,-1.0251,1.9706;-3.0026,-1.4067,2.8528;-1.3133,-.9597,1.1926;-3.3571,-1.6503,1.3511;2.8397,1.6985,1.3266; 0.2850139 0.1693846 0.1459815 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= 598 RedAO= T EigKep= 8.70D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 605 611 611 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94729718455 -1471.94729718 1 1.467093904833e+03 -7.712510567426e+03 2.659320214088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT32265.400S Fri Jul 19 07:19:52 2024 -24.65233 -24.65226 -24.64643 -19.16314 -19.13822 -19.13246 -19.13178 -19.13134 -19.12927 -19.12433 -19.12418 -19.12283 -19.12248 -19.12040 -19.12016 -19.11896 -19.11754 -19.11479 -6.85986 -1.20376 -1.16211 -1.15831 -1.06884 -1.03105 -1.02897 -1.02509 -1.02302 -1.02109 -1.01641 -1.01327 -1.01044 -1.00861 -1.00604 -1.00098 -0.99821 -0.99689 -0.99544 -0.58604 -0.56596 -0.56034 -0.55151 -0.54874 -0.54341 -0.54254 -0.53996 -0.53853 -0.53359 -0.53154 -0.53014 -0.52938 -0.52873 -0.52732 -0.52409 -0.51757 -0.50326 -0.49978 -0.44604 -0.44170 -0.43937 -0.43535 -0.42962 -0.42732 -0.42243 -0.41336 -0.41064 -0.40961 -0.40598 -0.40191 -0.39742 -0.39649 -0.39399 -0.38842 -0.37997 -0.37683 -0.37487 -0.37163 -0.35832 -0.33412 -0.33386 -0.33203 -0.33177 -0.33074 -0.32994 -0.32675 -0.32410 -0.32337 -0.32293 -0.32003 -0.31842 -0.31809 -0.31649 -0.00685 0.01278 0.02277 0.02533 0.04882 0.05548 0.05794 0.06203 0.07721 0.08435 0.09249 0.09562 0.09644 0.10306 0.11058 0.11394 0.11785 0.12470 0.12819 0.13124 0.13594 0.13985 0.14253 0.14338 0.15002 0.15391 0.15875 0.16080 0.16720 0.17292 0.17527 0.17816 0.17984 0.18245 0.18681 0.19466 0.19560 0.19940 0.20433 0.20508 0.20761 0.21050 0.21275 0.21671 0.22083 0.22501 0.23300 0.23379 0.23882 0.23966 0.24310 0.24532 0.24675 0.25068 0.25383 0.25911 0.26032 0.26356 0.26483 0.26601 0.26995 0.27293 0.27546 0.27793 0.28184 0.28373 0.28781 0.28953 0.29091 0.29455 0.29534 0.29636 0.30322 0.30535 0.30949 0.31155 0.31614 0.31812 0.31942 0.32862 0.33430 0.33709 0.34846 0.35776 0.36401 0.36975 0.37506 0.38499 0.39600 0.40902 0.41777 0.42340 0.42988 0.44075 0.44406 0.45793 0.45984 0.46793 0.47193 0.48080 0.48147 0.50178 0.50328 0.50629 0.51548 0.51816 0.52531 0.53149 0.53586 0.54264 0.54421 0.54910 0.55640 0.56319 0.56665 0.56871 0.58031 0.58152 0.58599 0.59263 0.59674 0.60300 0.61150 0.61926 0.62555 0.62999 0.63818 0.64268 0.65070 0.65759 0.66183 0.66721 0.67354 0.67435 0.68103 0.69001 0.69738 0.70521 0.71633 0.72118 0.74494 0.75541 0.78889 0.84150 0.94296 0.95682 0.96237 0.96668 0.97425 0.97765 0.98466 0.98719 1.00000 1.00345 1.00943 1.01418 1.01541 1.02160 1.02971 1.03763 1.03876 1.04109 1.04923 1.05232 1.05898 1.06398 1.06827 1.07445 1.07586 1.08497 1.08832 1.09207 1.09773 1.10000 1.10594 1.10906 1.11170 1.11380 1.11977 1.12304 1.12527 1.13003 1.13820 1.13922 1.14724 1.16438 1.17016 1.19334 1.19869 1.21190 1.22029 1.23153 1.25237 1.26334 1.27478 1.27926 1.28489 1.29316 1.29553 1.30510 1.31124 1.31803 1.32235 1.32606 1.33451 1.33605 1.33725 1.35157 1.35646 1.36277 1.37321 1.37845 1.38613 1.38794 1.39243 1.39536 1.40581 1.41318 1.41577 1.42039 1.42852 1.43236 1.44338 1.45393 1.46034 1.46687 1.47152 1.47824 1.48881 1.49341 1.50094 1.50589 1.51148 1.51195 1.53328 1.53989 1.54365 1.55636 1.56040 1.57398 1.57609 1.58078 1.59362 1.59819 1.60274 1.61346 1.61733 1.62498 1.62890 1.64353 1.64998 1.65855 1.65901 1.66917 1.67223 1.68284 1.69652 1.70971 1.71876 1.73058 1.73804 1.74214 1.74998 1.75966 1.76867 1.76892 1.77696 1.79397 1.80310 1.81571 1.82321 1.84145 1.85518 1.85977 1.87157 1.90012 1.91832 2.01728 2.02979 2.04514 2.05311 2.05840 2.07255 2.09934 2.15642 2.16029 2.18131 2.19000 2.20242 2.21168 2.22160 2.22800 2.23285 2.24478 2.26996 2.28317 2.28893 2.31580 2.34039 2.34406 2.35070 2.37094 2.37380 2.38614 2.39529 2.40371 2.41254 2.42419 2.43184 2.43754 2.45308 2.49119 2.51955 2.53754 2.54519 2.57036 2.58276 2.59068 2.59789 2.66085 2.67686 2.68086 2.69095 2.70393 2.71375 2.71461 2.72652 2.73991 2.74863 2.76031 2.77041 2.77591 2.79555 2.80335 2.81616 2.82093 2.83045 2.84822 2.86726 2.87008 2.90669 2.91513 2.93508 2.96713 3.07479 3.07752 3.08334 3.08747 3.09474 3.10164 3.10515 3.10796 3.11302 3.11987 3.12787 3.13094 3.13441 3.14265 3.14366 3.14930 3.15133 3.15265 3.16136 3.16441 3.16655 3.16927 3.17152 3.17356 3.18300 3.18998 3.19612 3.21426 3.24852 3.29208 3.30572 3.30962 3.31375 3.32022 3.32036 3.32593 3.32879 3.34472 3.35603 3.36175 3.36640 3.36926 3.38308 3.39260 3.52156 3.56142 3.67364 3.68666 3.69293 3.69835 3.70653 3.71772 3.72249 3.73550 3.74179 3.74386 3.75403 3.75513 3.77836 3.79408 3.81569 3.81858 3.82827 3.84322 3.85473 3.88470 3.89759 3.90577 3.91112 3.91627 3.91785 3.92771 3.93376 3.93733 3.94066 3.94503 3.95121 3.95563 3.95685 3.96265 3.96917 3.97421 3.97594 4.00373 4.09798 4.20827 4.22496 4.37837 4.66120 4.69494 4.97953 5.00333 5.01416 5.02540 5.03033 5.03438 5.03716 5.04005 5.04454 5.04858 5.05935 5.07476 5.10677 5.17548 5.21824 5.38199 5.39946 5.40266 5.40488 5.42525 5.44063 5.45164 5.45913 5.46229 5.47356 5.48541 5.49626 5.50659 5.50781 5.63942 5.65344 5.65819 5.66674 5.66928 5.67229 5.67860 5.69359 5.69902 5.71653 5.72938 5.73575 5.75445 5.76648 5.77844 5.79611 6.36153 6.41571 6.41798 6.45060 6.47628 6.51873 6.61678 6.71368 6.74648 14.59593 49.89417 49.90213 49.91456 49.91728 49.92224 49.92670 49.93271 49.93649 49.94216 49.94451 49.95092 49.96179 49.96533 49.98188 49.99581 66.84937 66.86119 66.87237 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 47 48 49 B F F F 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 1.087823 -0.513156 -0.454526 -0.485414 -0.927244 0.296398 0.403864 -0.804212 0.427994 -0.685275 0.481671 0.352067 0.493403 -0.691356 0.391332 -0.812730 0.419677 -0.681559 0.360289 0.315646 -0.707450 0.346013 0.363499 -0.799352 0.405761 0.439352 -0.641100 0.356211 0.299648 -0.764204 0.360656 0.387848 -0.707716 0.385190 0.319851 -0.745580 0.390755 0.385370 -0.734686 0.403355 0.350405 -0.648094 0.355247 0.301819 -0.744763 0.347271 0.460598 0.370019 0.489388 -0.00000 -2.2103 -0.8790 5.3897 5.8912 -118.9199 -143.5349 -122.8182 -18.0928 6.3638 -4.0673 9.5044 -15.1106 5.6062 -18.0928 6.3638 -4.0673 127.8950 70.4279 60.5945 -40.5264 -14.2699 -66.3027 -88.2406 -74.6561 60.1484 13.8907 -4951.6810 -2737.9167 -1455.9789 -339.6682 83.4747 -261.9803 120.3577 105.1418 -95.8813 -1572.7546 -1089.0208 -708.2382 -39.6082 -53.6670 -31.5825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9472972 RMSD=3.422e-09 Dipole=2.1756637,0.3385639,0.7238693 Quadrupole=0.6979896,-11.321027,10.6230374,-6.4911749,-0.7275164,12.075424 PG=C01 [X(B1F3H30O15)] 0 -0.1696165154 1.3155627332 -0.8401160188 0 -0.3444870034 0.4118979355 -1.9586490057 0 0.1136894193 2.5968996407 -1.3901751569 0 -1.4298179694 1.3862754134 -0.1768384404 0 0.8324557369 0.8644880096 0.0703955519 0 -0.7283007118 -1.4081478384 -1.8142018148 0 -1.8432184896 -2.5916446746 -0.320258745 0 1.815191797 -3.0779920267 -1.2644523261 0 2.401076175 -2.465318816 -1.7782781764 0 -0.6356653847 -2.459199231 2.3263156034 0 0.2137680832 -2.1744504026 1.8107937668 0 2.2238741244 -3.9512284449 -1.2992176419 0 -1.3820396469 -2.5453897756 1.6130099418 0 -0.8349662566 -2.3707958155 -1.747280789 0 0.074330971 -2.7012851063 -1.5933471301 0 -2.3887472881 -2.6571798244 0.500315655 0 -2.8969853919 -1.8115047912 0.5332382444 0 1.4291880498 0.1722617748 -4.1152598063 0 1.0346982307 0.0026625416 -4.9798366542 0 0.6913111266 0.1943528216 -3.482063245 0 3.3017597713 -1.2524160054 -2.5908755205 0 3.4533336045 -0.5284478359 -1.9510055973 0 2.6822702774 -0.855996647 -3.2353252171 0 1.412312504 -1.6693204762 1.0528678495 0 1.1477923102 -0.7976541119 0.6862054775 0 1.5821303346 -2.2364370779 0.2668763835 0 -1.8888280017 2.8642271229 2.2702537404 0 -1.024063517 2.4937197846 2.5452124645 0 -1.9260616237 2.6374625261 1.3289575335 0 -3.450577044 0.7941121406 3.1630722131 0 -4.1732171503 1.0411366974 3.7530815516 0 -2.9891493523 1.6313518336 2.9176641996 0 -3.6484712185 -0.2254785621 0.5708154435 0 -3.6867890385 0.076637278 1.5020610379 0 -2.9326928952 0.3048549531 0.1862506671 0 -1.0844477588 -0.4712616456 3.8759272613 0 -1.9801021129 -0.1020346497 3.7205276547 0 -0.4737693692 0.2158436259 3.5283330288 0 0.495062203 1.4869251444 2.7232950044 0 0.6944128637 1.287859078 1.7790854482 0 1.3092191933 1.8356264366 3.1062480276 0 2.4285274809 2.5842422932 -3.0615790473 0 2.1611812191 1.8086052148 -3.5934000728 0 1.6261011099 2.7949080172 -2.5573134352 0 3.3788967076 1.0550431282 -0.9785860706 0 4.1063326323 1.4330916205 -0.4690274948 0 1.7453688032 0.989404846 -0.2717042219 0 3.1988377063 1.6840274931 -1.7154030058 0 -0.8642561752 -1.6786799335 2.9534953907 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1696,1.3156,-.8401;-.3445,.4119,-1.9586;.1137,2.5969,-1.3902;-1.4298,1.3863,-.1768;.8325,.8645,.0704;-.7283,-1.4081,-1.8142;-1.8432,-2.5916,-.3203;1.8152,-3.078,-1.2645;2.4011,-2.4653,-1.7783;-.6357,-2.4592,2.3263;.2138,-2.1745,1.8108;2.2239,-3.9512,-1.2992;-1.382,-2.5454,1.613;-.835,-2.3708,-1.7473;.0743,-2.7013,-1.5933;-2.3887,-2.6572,.5003;-2.897,-1.8115,.5332;1.4292,.1723,-4.1153;1.0347,.0027,-4.9798;.6913,.1944,-3.4821;3.3018,-1.2524,-2.5909;3.4533,-.5284,-1.951;2.6823,-.856,-3.2353;1.4123,-1.6693,1.0529;1.1478,-.7977,.6862;1.5821,-2.2364,.2669;-1.8888,2.8642,2.2703;-1.0241,2.4937,2.5452;-1.9261,2.6375,1.329;-3.4506,.7941,3.1631;-4.1732,1.0411,3.7531;-2.9891,1.6314,2.9177;-3.6485,-.2255,.5708;-3.6868,.0766,1.5021;-2.9327,.3049,.1863;-1.0844,-.4713,3.8759;-1.9801,-.102,3.7205;-.4738,.2158,3.5283;.4951,1.4869,2.7233;.6944,1.2879,1.7791;1.3092,1.8356,3.1062;2.4285,2.5842,-3.0616;2.1612,1.8086,-3.5934;1.6261,2.7949,-2.5573;3.3789,1.055,-.9786;4.1063,1.4331,-.469;1.7454,.9894,-.2717;3.1988,1.684,-1.7154;-.8643,-1.6787,2.9535; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF22/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2114.1916591255 49 49 49 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) -0.0581707107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.448553 0.000000 1.422903 2.303762 0.000000 1.425849 2.302651 2.306558 0.000000 1.427112 2.388944 2.377213 2.334795 0.000000 2.946111 1.865675 4.114505 3.313893 3.339542 0.000000 4.282227 3.735209 5.647584 4.001914 4.388245 2.208070 0.000000 4.839716 4.162386 5.925817 5.625182 4.276767 3.091918 3.809462 0.000000 4.667298 3.981084 5.568556 5.663492 4.118954 3.303317 4.489523 0.991285 0.000000 4.948971 5.166131 6.319650 4.656623 4.276851 4.272842 2.912058 4.391266 5.105833 0.000000 4.399375 4.605382 5.746477 4.396683 3.556249 3.822997 2.991092 3.583027 4.213117 1.033626 0.000000 5.803332 5.105703 6.880344 6.564918 5.196442 3.930369 4.398644 0.964765 1.571250 4.852588 4.107266 0.000000 4.732309 4.751717 6.139989 4.320166 4.348668 3.669670 1.988053 4.334252 5.081261 1.036006 1.650247 4.843559 0.000000 3.854203 2.833484 5.070056 4.115303 4.068329 0.970849 1.761175 2.785065 3.237571 4.079427 3.714605 3.472036 3.409007 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6.056905 3.948307 5.283367 6.085556 5.116693 7.894586 8.323622 4.382685 4.905960 8.638847 4.223010 6.400752 6.875049 4.486554 3.743225 8.784812 9.330115 7.853202 9.104408 8.692925 9.015219 5.845439 5.460182 6.549834 2.742546 3.026282 3.014310 0.000000 6.099311 6.904997 6.873940 4.805167 6.216924 6.990071 5.934484 8.831982 9.279682 5.177092 5.775649 9.558881 5.023321 7.282801 7.786635 5.238546 4.487062 9.698076 10.220796 8.759452 10.068836 9.652175 9.971693 6.770220 6.410930 7.484660 3.277327 3.672344 3.670741 0.965060 0.000000 4.708545 5.679766 5.396051 3.473834 4.826975 6.061398 5.443437 7.921472 8.239485 4.756174 5.095878 8.724844 4.661555 6.513018 6.964616 4.959391 4.188943 8.432833 9.011909 7.521121 8.845093 8.359083 8.729902 5.809025 5.290913 6.548516 1.774776 2.178064 2.160186 0.986971 1.564702 0.000000 4.058074 4.209602 5.095602 2.842386 4.638659 3.951507 3.106717 6.430914 6.865286 4.141049 4.500326 7.201575 3.406592 4.229866 4.967139 2.739534 1.755455 6.920991 7.265939 5.952797 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3.452795 3.550921 4.134934 8.074407 8.011009 7.522226 6.398348 6.789959 4.932619 7.043802 0.000000 BF3H30O15 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4972,-1.2797,-.6317;-1.2296,-.3707,-1.4894;-1.1019,-2.5591,-.7809;.827,-1.3512,-1.1556;-.4586,-.8346,.7236;-.8657,1.4494,-1.6785;.9966,2.6281,-1.5454;-2.1026,3.1121,.6162;-2.8755,2.5007,.7231;2.2168,2.4814,1.0947;1.2715,2.1975,1.4017;-2.3933,3.9847,.9073;2.1623,2.5722,.0641;-.7433,2.4119,-1.7116;-1.2184,2.74,-.9201;1.9747,2.6909,-1.4241;2.329,1.846,-1.7918;-4.0206,-.1245,-1.5485;-4.4189,.0498,-2.4104;-3.0596,-.1481,-1.6956;-4.0816,1.2899,.8714;-3.6966,.5627,1.4002;-4.1675,.8975,-.0201;-.0856,1.6936,1.8147;-.1933,.8241,1.3713;-.7911,2.264,1.4337;2.9789,-2.8394,.0845;2.6247,-2.4717,.9212;2.2897,-2.6083,-.5562;4.6785,-.7705,-.5092;5.5964,-1.0189,-.6739;4.1898,-1.6075,-.3228;2.8436,.2612,-2.3442;3.5742,-.0451,-1.7677;2.0843,-.2687,-2.0542;3.6801,.4873,1.7555;4.1451,.1204,.9733;3.0169,-.1993,1.9892;1.772,-1.4685,2.1939;.9264,-1.2655,1.7306;1.5311,-1.8204,3.0594;-3.8782,-2.543,-.1143;-4.1056,-1.7645,-.6603;-2.9732,-2.7545,-.3952;-2.9142,-1.0251,1.9706;-3.0026,-1.4067,2.8528;-1.3133,-.9597,1.1926;-3.3571,-1.6503,1.3511;2.8397,1.6985,1.3266; 0.2850139 0.1693846 0.1459815 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= 1011 RedAO= T EigKep= 2.38D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 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= 1086 1086 1086 1086 1086 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95888968425 -1472.00770234803 -0.048812663782 -1472.00789731675 -0.000194968718 -1472.00803957150 -0.000142254753 -1472.00805039306 -0.000010821565 -1472.00805144044 -0.000001047373 -1472.00805146878 -0.000000028344 -1472.00805148127 -0.000000012486 -1472.00805148118 0.000000000083 -1472.00805148 9 1.466926459646e+03 -7.713103133158e+03 2.660019470711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 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. PT7323.700S Fri Jul 19 07:27:34 2024 -24.65059 -24.65053 -24.64458 -19.16267 -19.13789 -19.13196 -19.13145 -19.13094 -19.12897 -19.12410 -19.12405 -19.12271 -19.12224 -19.12025 -19.11993 -19.11880 -19.11750 -19.11288 -6.85002 -1.20037 -1.15950 -1.15554 -1.06781 -1.02999 -1.02799 -1.02402 -1.02200 -1.02008 -1.01539 -1.01216 -1.00929 -1.00745 -1.00487 -0.99990 -0.99720 -0.99550 -0.99370 -0.58291 -0.56486 -0.55932 -0.54997 -0.54738 -0.54228 -0.54129 -0.53885 -0.53667 -0.53241 -0.53055 -0.52878 -0.52815 -0.52757 -0.52611 -0.52316 -0.51576 -0.50084 -0.49731 -0.44551 -0.44142 -0.43886 -0.43503 -0.42908 -0.42659 -0.42186 -0.41323 -0.41064 -0.40955 -0.40588 -0.40155 -0.39736 -0.39586 -0.39361 -0.38830 -0.37980 -0.37673 -0.37427 -0.37145 -0.35734 -0.33428 -0.33404 -0.33224 -0.33198 -0.33079 -0.33010 -0.32687 -0.32413 -0.32346 -0.32312 -0.32015 -0.31858 -0.31781 -0.31667 -0.00727 0.01209 0.02200 0.02437 0.04745 0.05366 0.05635 0.06046 0.07579 0.08289 0.09124 0.09438 0.09566 0.10115 0.10881 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0.64689 0.65427 0.65923 0.66050 0.66847 0.67969 0.68627 0.69281 0.69739 0.70056 0.70746 0.71168 0.71776 0.72174 0.72404 0.73049 0.73654 0.73885 0.74286 0.74611 0.75912 0.76424 0.76721 0.77696 0.77850 0.78528 0.80167 0.80848 0.81536 0.82328 0.83671 0.83921 0.84299 0.84414 0.85095 0.85602 0.86086 0.86353 0.87127 0.87637 0.87874 0.88051 0.88695 0.89246 0.89275 0.89862 0.90326 0.90898 0.91592 0.91773 0.91901 0.92257 0.92872 0.93303 0.93647 0.94278 0.94832 0.94999 0.95216 0.95543 0.96122 0.96307 0.96747 0.97228 0.97428 0.98087 0.98660 0.98976 0.99371 0.99871 1.00375 1.00720 1.00861 1.01016 1.01779 1.02340 1.02594 1.03144 1.03591 1.03827 1.04034 1.05093 1.05241 1.05824 1.06200 1.06384 1.06865 1.06961 1.07740 1.08350 1.08595 1.08818 1.09328 1.09430 1.09859 1.10527 1.10762 1.11239 1.11739 1.12291 1.12667 1.13265 1.14252 1.14436 1.14725 1.15272 1.15415 1.16094 1.16677 1.17093 1.17378 1.17889 1.18712 1.19343 1.19905 1.20162 1.20756 1.21244 1.22089 1.22528 1.23153 1.23289 1.23356 1.24290 1.25419 1.25500 1.25980 1.26479 1.26997 1.27293 1.27704 1.28366 1.28971 1.29019 1.29994 1.31185 1.31513 1.31806 1.32339 1.33110 1.33985 1.34264 1.34549 1.35500 1.36231 1.36472 1.37400 1.37755 1.38414 1.39075 1.39466 1.39715 1.40443 1.40771 1.41763 1.42079 1.42400 1.43197 1.43779 1.44489 1.45601 1.46109 1.46314 1.46992 1.47066 1.47777 1.49151 1.49381 1.49838 1.50978 1.51410 1.51770 1.51997 1.52860 1.53423 1.53671 1.54159 1.54697 1.54947 1.55510 1.55992 1.56813 1.57334 1.57743 1.58095 1.59117 1.59902 1.60972 1.61613 1.61873 1.62548 1.63168 1.64343 1.65315 1.66355 1.66561 1.66755 1.68848 1.69089 1.70311 1.70600 1.71070 1.71722 1.73227 1.74200 1.75691 1.76496 1.77169 1.78351 1.79322 1.79633 1.80202 1.81633 1.82468 1.84080 1.85072 1.86024 1.87717 1.89426 1.89806 1.91588 1.92136 1.92578 1.95683 1.96374 1.97334 1.98641 2.00143 2.01238 2.02259 2.02858 2.05686 2.06492 2.06726 2.09755 2.10360 2.12168 2.14224 2.15234 2.15685 2.16462 2.18279 2.19931 2.20290 2.21730 2.22952 2.23202 2.24209 2.26050 2.26551 2.27652 2.28161 2.29065 2.30065 2.31202 2.33268 2.33530 2.34309 2.35657 2.36832 2.37358 2.40136 2.41028 2.42644 2.43864 2.48760 2.56111 2.61644 2.62182 2.69959 2.72218 2.73031 2.73555 2.73915 2.74467 2.76015 2.76229 2.77712 2.78885 2.79356 2.79853 2.80797 2.81010 2.82345 2.82922 2.84645 2.84827 2.85534 2.86622 2.87499 2.88591 2.90475 2.90960 2.92602 2.93247 2.96688 2.98552 2.99772 3.01108 3.03874 3.04538 3.06507 3.11765 3.13905 3.14551 3.15168 3.16337 3.17060 3.18370 3.18744 3.19377 3.20249 3.22897 3.23052 3.23095 3.23656 3.25108 3.26428 3.28152 3.28882 3.29424 3.29953 3.31313 3.31842 3.33109 3.33444 3.33732 3.34589 3.35743 3.36507 3.37078 3.37509 3.38328 3.38999 3.39683 3.39980 3.40821 3.41764 3.42063 3.42735 3.43264 3.43779 3.45069 3.45325 3.45645 3.46552 3.46857 3.47429 3.47889 3.47925 3.48759 3.49057 3.49472 3.49992 3.50314 3.51319 3.51797 3.51857 3.52322 3.53699 3.53960 3.54262 3.54829 3.55220 3.56613 3.56890 3.58059 3.58452 3.59393 3.60115 3.61122 3.62488 3.63561 3.64576 3.65452 3.67418 3.69027 3.71648 3.76829 3.79630 3.82356 3.82737 3.85455 3.87153 3.90248 3.91476 3.95351 3.96983 3.98106 3.98840 4.00056 4.01027 4.01980 4.02405 4.03420 4.04874 4.05087 4.06008 4.06665 4.07581 4.07878 4.08721 4.10122 4.10469 4.12275 4.12943 4.13375 4.13679 4.14168 4.15514 4.16932 4.17172 4.17651 4.18456 4.18672 4.19174 4.19983 4.21885 4.22131 4.23150 4.24736 4.27002 4.27318 4.28873 4.31679 4.32471 4.33454 4.34708 4.35775 4.36103 4.36629 4.36907 4.38205 4.38765 4.39743 4.40457 4.42152 4.42730 4.44692 4.47062 4.47263 4.63730 4.64263 4.64526 4.65479 4.66695 4.67518 4.68876 4.71032 4.71793 4.72981 4.73655 4.74261 4.74850 4.75235 4.75346 4.76339 4.76760 4.78446 4.78995 4.79670 4.80743 4.82520 4.83183 4.83341 4.84219 4.85081 4.87546 4.88375 4.88760 4.89450 4.89987 4.90196 4.91015 4.91351 4.92597 4.94474 4.95347 4.97082 4.98461 4.99827 5.02036 5.02874 5.03103 5.03991 5.04138 5.05423 5.06117 5.06756 5.07212 5.08347 5.09734 5.11516 5.11768 5.12036 5.12992 5.15161 5.15943 5.17537 5.18099 5.18993 5.19550 5.19927 5.20777 5.21776 5.22174 5.23436 5.24012 5.24446 5.25071 5.25675 5.26354 5.26787 5.27348 5.28093 5.28471 5.28609 5.28756 5.29407 5.29837 5.31212 5.31440 5.31914 5.32508 5.33845 5.34313 5.34545 5.35836 5.36566 5.36944 5.38179 5.38307 5.39058 5.39707 5.40262 5.40469 5.40959 5.41850 5.42675 5.43118 5.43377 5.44315 5.44618 5.45483 5.45790 5.46267 5.46527 5.47038 5.47162 5.48046 5.48472 5.49199 5.49997 5.51352 5.52317 5.52900 5.53132 5.54695 5.55544 5.55944 5.56279 5.56968 5.57299 5.57432 5.57977 5.58272 5.58512 5.59127 5.59442 5.59658 5.60364 5.60663 5.61755 5.61803 5.62641 5.63080 5.63921 5.64647 5.65019 5.65181 5.66628 5.67022 5.68151 5.69804 5.71356 5.73159 5.73610 5.75206 5.76350 5.77275 5.77622 5.79018 5.79299 5.80209 5.80896 5.82058 5.83432 5.84846 5.87057 5.87472 5.89665 5.90127 5.92149 5.92700 5.95240 5.96738 5.98997 5.99769 6.01679 6.02655 6.18686 6.51076 6.54050 6.56980 6.60804 6.61617 6.63471 6.65094 6.65736 6.67022 6.69465 6.71119 6.71787 6.74372 6.76484 6.77067 6.78562 6.84533 6.85735 6.90462 6.92943 6.94007 6.95123 6.95728 6.96604 6.97090 6.99006 6.99630 6.99941 7.01118 7.01720 7.02151 7.02486 7.03303 7.03682 7.04150 7.05260 7.05836 7.06547 7.07873 7.08146 7.08738 7.09541 7.09647 7.11710 7.11996 7.12568 7.14844 7.15516 7.16472 7.17503 7.18338 7.25911 7.32878 7.39918 7.40999 7.46435 7.48288 7.65266 8.07915 8.09960 14.36552 14.36856 14.37817 14.37922 14.38232 14.38446 14.38961 14.39150 14.39546 14.39640 14.39934 14.40191 14.40521 14.40607 14.41063 14.41625 14.42095 14.42678 14.43214 14.43511 14.43850 14.44616 14.44823 14.44936 14.45102 14.45527 14.46136 14.46692 14.46793 14.47065 14.47550 14.47975 14.48115 14.48575 14.48815 14.49682 14.49902 14.51164 14.51430 14.51698 14.51906 14.52565 14.53814 14.56517 14.63472 14.66717 14.66911 14.67494 14.67795 14.68335 14.68405 14.68848 14.69510 14.69635 14.70061 14.70674 14.71374 14.71572 14.73318 14.85057 14.87432 15.01031 15.04942 15.05633 15.05771 15.06014 15.06410 15.06752 15.07407 15.07918 15.08813 15.09329 15.09522 15.09765 15.09905 16.07012 19.35759 19.37564 19.38618 19.39833 19.40405 19.41552 19.44376 19.46280 19.48879 19.53738 19.54964 19.57247 19.66000 19.68189 19.70170 50.03051 50.03364 50.04214 50.04544 50.05122 50.05537 50.06132 50.06345 50.06455 50.07649 50.08513 50.10167 50.10348 50.11971 50.24377 67.00402 67.07201 67.08517 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 47 48 49 B F F F 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 1.549197 -0.578596 -0.615900 -0.554170 -1.365319 0.367352 0.461834 -0.799184 0.486860 -0.919596 0.641862 0.309610 0.626804 -0.792191 0.410814 -0.957992 0.483505 -0.682499 0.323602 0.383891 -0.787559 0.368955 0.385812 -1.049502 0.626677 0.477943 -0.709094 0.379428 0.313951 -0.750165 0.316756 0.440475 -0.819729 0.415113 0.383417 -0.893773 0.429968 0.442053 -0.763409 0.509774 0.314539 -0.736686 0.375979 0.339193 -0.735790 0.313516 0.606446 0.415427 0.610402 -0.00000 -1.9905 -0.5490 5.4144 5.7947 -116.3883 -141.2577 -121.4085 -17.2891 6.1068 -4.0698 9.9632 -14.9062 4.9430 -17.2891 6.1068 -4.0698 125.5494 72.0386 60.0294 -38.2350 -12.8401 -63.9166 -84.8018 -71.5175 59.2819 13.6087 -4877.2097 -2700.2456 -1441.8948 -324.5201 81.3787 -254.0286 116.5786 102.1795 -95.9263 -1545.7382 -1077.5307 -701.0532 -38.9218 -54.0305 -29.1569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF22water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0080515 RMSD=5.538e-09 Dipole=2.1264449,0.2085232,0.7952164 Quadrupole=0.7495292,-11.1663735,10.4168444,-6.0981663,-1.1676233,11.6258519 PG=C01 [X(B1F3H30O15)] 0 -0.1696165154 1.3155627332 -0.8401160188 0 -0.3444870034 0.4118979355 -1.9586490057 0 0.1136894193 2.5968996407 -1.3901751569 0 -1.4298179694 1.3862754134 -0.1768384404 0 0.8324557369 0.8644880096 0.0703955519 0 -0.7283007118 -1.4081478384 -1.8142018148 0 -1.8432184896 -2.5916446746 -0.320258745 0 1.815191797 -3.0779920267 -1.2644523261 0 2.401076175 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-3.6484712185 -0.2254785621 0.5708154435 0 -3.6867890385 0.076637278 1.5020610379 0 -2.9326928952 0.3048549531 0.1862506671 0 -1.0844477588 -0.4712616456 3.8759272613 0 -1.9801021129 -0.1020346497 3.7205276547 0 -0.4737693692 0.2158436259 3.5283330288 0 0.495062203 1.4869251444 2.7232950044 0 0.6944128637 1.287859078 1.7790854482 0 1.3092191933 1.8356264366 3.1062480276 0 2.4285274809 2.5842422932 -3.0615790473 0 2.1611812191 1.8086052148 -3.5934000728 0 1.6261011099 2.7949080172 -2.5573134352 0 3.3788967076 1.0550431282 -0.9785860706 0 4.1063326323 1.4330916205 -0.4690274948 0 1.7453688032 0.989404846 -0.2717042219 0 3.1988377063 1.6840274931 -1.7154030058 0 -0.8642561752 -1.6786799335 2.9534953907