Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF526 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:-.4939,-.4555,-1.5388;-1.1113,.3938,-2.4719;.1355,-1.5049,-2.2313;.4859,.2922,-.8618;-1.4421,-1.0375,-.6003;1.3702,3.5819,1.3978;2.4488,-2.4889,-.3357;-.4738,3.4696,-1.0947;-1.4129,3.2383,-.9493;-.1096,-2.4034,1.1834;.1322,-1.7243,1.9779;-.1935,2.8824,-1.8038;.784,-2.7192,.7583;1.0645,2.7507,1.0206;.5029,3.0075,.2504;2.0804,-3.1993,.2269;2.6896,-3.2267,1.0045;3.1608,-1.0675,-1.2232;3.9448,-1.3025,-1.7314;2.474,-.9128,-1.8809;-3.9966,-1.3202,-1.8168;-3.1087,-1.3283,-1.4161;-3.8944,-1.8142,-2.6361;.4859,-.9,3.0364;.0455,-.0105,2.9518;1.4527,-.7197,2.9669;3.7376,-3.0722,2.3581;3.5996,-2.1171,2.5309;3.2748,-3.5148,3.0763;3.1358,-.4356,2.757;3.5366,.0099,3.5104;3.2519,.1755,1.9807;-.6646,1.4773,2.7876;-.0491,1.9548,2.1956;-1.4312,1.2639,2.2193;-4.2727,1.2876,-2.612;-4.1919,.3519,-2.3184;-3.6773,1.3519,-3.3661;3.3688,1.1479,.6419;2.5541,1.6844,.6669;3.2435,.5003,-.071;-2.6566,.7604,1.0371;-2.892,1.5184,.4469;-3.4905,.4121,1.3695;-3.1163,2.7222,-.697;-3.7394,3.3979,-.4099;-1.863,-.3629,-.017;-3.5622,2.2286,-1.435;-.6385,-1.9052,.4819; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372178/Gau-377965.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372178/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF526/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/ CONF526 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 1 1 1 1 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 24 24 25 26 27 27 28 30 30 32 33 33 35 36 36 36 39 39 42 42 42 43 45 45 2 3 4 5 22 47 49 14 16 18 9 12 15 45 11 13 49 24 16 15 34 40 17 27 19 20 41 22 23 37 25 26 33 30 28 29 30 31 32 39 34 35 42 37 38 48 40 41 43 44 47 45 46 48 1.4047 1.4061 1.4062 1.4555 1.8782 0.9862 1.6031 0.9626 0.9783 1.8206 0.9781 0.9623 1.7253 1.7976 1.0728 1.0388 1.01 1.3875 1.481 0.9872 1.804 1.8657 0.9883 1.7188 0.9634 0.9635 1.9474 0.9742 0.9621 1.7566 0.9961 0.9859 1.6567 1.7197 0.9804 0.9623 1.7589 0.9627 0.9949 1.6588 0.9784 0.9778 1.7755 0.984 0.963 1.666 0.9758 0.9713 0.989 0.963 1.7328 1.6758 0.9629 0.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 22 22 47 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 7 7 7 19 19 20 22 22 23 11 11 25 17 17 28 26 26 26 28 28 31 25 25 34 37 37 38 32 32 40 35 35 35 43 43 44 9 9 9 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 22 47 49 47 49 49 12 15 15 13 49 49 15 34 40 34 40 40 13 17 17 19 20 41 20 41 41 23 37 37 25 26 26 28 29 29 28 31 32 31 32 32 34 35 35 38 48 48 40 41 41 43 44 47 44 47 47 43 46 48 46 48 48 108.7132 107.7335 112.5663 108.7867 108.1062 110.8582 111.0929 112.6991 108.9738 89.0899 130.8616 100.6585 104.1743 111.3634 104.2522 107.5536 108.6731 108.4325 105.1747 108.7661 108.3119 105.7697 117.0656 111.3603 107.4934 103.9146 105.4408 112.6412 100.3343 110.9004 105.0211 118.2894 107.7459 104.4331 103.0993 104.9114 110.6728 107.7492 105.3233 98.0815 104.6636 104.4045 96.653 112.8557 108.1135 115.679 117.1426 106.1269 103.2222 101.4039 104.3622 104.2605 106.9401 104.5904 104.0521 101.0943 106.1285 110.139 118.0662 105.8297 106.0816 104.0519 111.8404 100.0898 116.9751 117.6237 112.7766 102.1325 106.2421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A109 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 5 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 5 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 49 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 49 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 10 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 10 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 6 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 6 -1 -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 -2 -2 -2 180.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.977 182.2123 183.1019 180.4478 173.3095 173.5299 179.3124 177.1826 173.3207 176.6165 176.1723 172.1437 178.4407 187.0872 186.7767 171.8616 182.8381 176.5249 176.7723 173.815 180.0159 182.202 179.0659 179.8539 180.9277 172.6578 180.9389 181.4122 176.1264 180.7238 179.6743 177.7473 178.994 186.8512 168.9988 181.1707 179.4417 183.0127 179.7562 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 2 2 2 3 3 3 4 4 4 1 1 22 22 47 47 1 1 47 47 49 49 1 1 1 22 22 22 49 49 49 9 9 9 12 12 12 12 12 12 15 15 15 11 11 49 49 13 13 49 49 6 6 15 15 40 40 6 6 15 15 34 34 13 13 13 17 17 17 7 7 13 13 7 7 19 19 20 20 22 22 23 23 11 11 11 25 25 25 11 11 26 26 17 17 17 29 29 29 26 26 28 28 31 31 25 25 25 34 34 34 37 37 37 38 38 38 35 35 35 44 44 44 47 47 47 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 14 14 14 14 14 14 45 45 45 45 45 45 16 16 16 16 24 24 24 24 33 33 33 33 33 33 39 39 39 39 39 39 18 18 18 18 18 18 27 27 27 27 39 39 39 39 39 39 36 36 36 36 30 30 30 30 30 30 33 33 33 33 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 22 47 49 22 47 49 22 47 49 11 13 11 13 11 13 23 37 23 37 23 37 35 43 44 35 43 44 35 43 44 6 34 40 6 34 40 43 46 48 43 46 48 7 17 7 17 25 26 25 26 25 35 25 35 25 35 32 41 32 41 32 41 19 20 41 19 20 41 28 29 28 29 32 40 32 40 32 40 38 48 38 48 28 31 32 28 31 32 34 35 34 35 26 31 32 26 31 32 40 41 40 41 40 41 43 44 47 43 44 47 9 43 46 9 43 46 9 46 48 9 46 48 9 46 48 32.9431 -65.2722 -176.1157 -87.1503 174.6345 63.791 153.695 55.4797 -55.3638 89.0997 -26.6241 -126.7586 117.5177 -29.0138 -144.7376 53.7714 -54.7229 166.6848 58.1905 -92.0295 159.4762 -73.3673 43.2115 157.1779 174.2389 -69.1823 44.7841 43.0071 159.5859 -86.4476 -113.3788 1.5923 126.5081 134.7746 -110.2543 14.6615 89.3979 -148.3896 -19.5096 -21.3972 100.8154 -130.3046 -76.7111 33.5417 41.0973 151.35 125.0245 9.9511 7.445 -107.6284 -125.1658 130.0858 122.0144 17.266 -5.3606 -110.109 100.0593 -153.8313 -140.6606 -34.5512 -17.5218 88.5876 -171.1313 -58.8502 54.6661 79.0862 -168.6328 -55.1165 54.2057 160.9294 -57.0348 49.6888 18.5609 -88.2686 -110.515 142.6555 127.938 21.1085 72.1713 -37.7863 -36.6415 -146.5991 -48.9452 -170.6242 72.0613 -166.4066 71.9144 -45.4001 -84.4244 23.3732 31.369 139.1666 58.46 177.1698 -54.3304 -47.5922 71.1177 -160.3826 31.4723 -78.0019 137.7836 28.3094 -90.0037 160.5221 -149.7216 86.1088 -39.0332 -44.4054 -168.575 66.2829 97.7156 -8.9848 -126.8243 -12.0042 -118.7047 123.4558 42.0802 -83.152 162.4469 173.9195 48.6873 -65.7138 -68.6603 166.1075 51.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2098.0745437839 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= 8.33D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 32 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00209 0.00224 0.00229 0.00260 0.00267 0.00281 0.00337 0.00350 0.00402 0.00419 0.00438 0.00450 0.00506 0.00606 0.00669 0.00700 0.00931 0.01055 0.01128 0.01162 0.01316 0.01425 0.01580 0.01670 0.01908 0.02188 0.02278 0.02579 0.02724 0.02807 0.02911 0.03039 0.03173 0.03224 0.03325 0.03473 0.03578 0.03737 0.03802 0.03826 0.04026 0.04073 0.04100 0.04248 0.04290 0.04303 0.04412 0.04532 0.04724 0.04772 0.04855 0.04901 0.04918 0.05068 0.05160 0.05212 0.05324 0.05405 0.05551 0.05664 0.05824 0.06000 0.06070 0.06127 0.06202 0.06272 0.06437 0.06608 0.06632 0.06690 0.06877 0.07030 0.07050 0.07110 0.07250 0.07267 0.07345 0.07422 0.07607 0.07661 0.07758 0.07852 0.07972 0.08271 0.08319 0.08512 0.08564 0.08820 0.08917 0.08993 0.09143 0.09223 0.09693 0.09885 0.10462 0.10599 0.11130 0.11161 0.11668 0.13195 0.13594 0.22113 0.23082 0.24972 0.25330 0.26116 0.32501 0.35951 0.40633 0.40954 0.41393 0.43549 0.44138 0.44878 0.45260 0.46693 0.47006 0.47431 0.47838 0.48361 0.48853 0.49220 0.49365 0.50142 0.50391 0.51325 0.51516 0.51828 0.51998 0.53316 0.54746 0.54764 0.54846 0.54877 0.54919 0.54936 0.54976 0.55022 0.55278 0.57315 -1.03190737e-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 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 A109 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 2.69997 2.69598 2.67343 2.72933 3.45110 1.86606 3.04965 1.82405 1.85471 3.41653 1.84982 1.83457 3.35480 3.49009 1.97386 1.95498 1.91157 2.79513 2.85796 1.86466 3.43997 3.52901 1.86438 3.33064 1.82491 1.83821 3.56537 1.85384 1.82419 3.36729 1.87292 1.85908 3.24985 3.35428 1.85743 1.82412 3.34955 1.82369 1.87489 3.23552 1.85250 1.85261 3.39044 1.86204 1.82442 3.28029 1.84920 1.84539 1.86597 1.82427 3.29611 3.26468 1.82386 1.86980 1.88448 1.87781 1.96052 1.89018 1.89879 1.94979 1.89891 1.93792 1.86454 1.62592 2.32424 1.77026 1.79055 1.98983 1.77863 1.86538 1.88608 1.89890 1.84378 1.99489 2.03645 1.73979 2.02354 1.80747 1.87439 1.83393 1.83506 2.03638 1.65672 1.84702 1.84779 2.13029 1.88078 1.83283 1.82203 1.89619 1.90654 1.89289 1.83019 1.71748 1.89292 1.83415 1.60748 2.03814 1.80850 2.06947 2.06323 1.85717 1.85391 1.76919 1.83454 1.82953 1.89446 1.85466 1.88639 1.83360 1.85782 1.90447 2.04544 1.77871 1.85346 1.88522 1.99140 1.64556 2.16388 1.90938 2.05393 1.79880 1.85733 3.00933 2.91307 3.17555 3.20002 3.10807 3.04617 3.00308 3.12386 3.06022 3.02200 3.06867 3.08981 3.08833 3.14948 3.30504 3.27974 2.99337 3.13647 3.04901 3.07875 3.10358 3.26672 3.17160 3.09674 3.16150 3.12336 3.05757 3.13786 3.13369 3.14229 3.16071 3.15181 3.07195 3.18054 3.21906 3.01878 3.17765 3.15050 3.16596 3.12117 0.63957 -1.12571 -3.04141 -1.44576 3.07215 1.15644 2.75166 0.98638 -0.92933 1.43238 -0.57128 -2.41913 1.86039 -0.58758 -2.59124 1.00400 -0.98898 2.96525 0.97227 -1.46106 2.82914 -1.09788 0.90569 2.96430 -3.04622 -1.04265 1.01596 0.87512 2.87868 -1.34589 -1.67623 0.39647 2.30846 2.69900 -1.51149 0.40050 1.21551 -2.80745 -0.60554 -0.61774 1.64248 -2.43880 -1.35809 0.58172 0.67741 2.61722 2.13104 0.13993 0.08394 -1.90717 -2.23473 2.19605 2.09251 0.24010 0.00719 -1.84521 1.71193 -2.58639 -2.36957 -0.38470 -0.46201 1.52286 -2.76339 -0.84372 1.06250 1.59324 -2.77027 -0.86405 0.92380 2.81521 -1.02563 0.86578 0.24214 -1.75758 -2.09271 2.19076 2.00371 0.00399 1.32815 -0.65216 -0.62522 -2.60553 -0.88520 -3.05543 1.20083 -2.89560 1.21735 -0.80956 -1.46129 0.44895 0.56086 2.47111 1.08468 -3.06458 -0.75968 -0.84495 1.28897 -2.68932 0.66363 -1.30156 2.37970 0.41450 -1.49600 2.82199 -2.75465 1.39997 -0.76784 -0.84486 -2.97343 1.14194 1.54759 -0.16131 -2.33357 -0.39700 -2.10591 2.00502 0.73048 -1.57228 2.65509 2.99654 0.69378 -1.36203 -1.14411 2.83631 0.78050 0.00001 0.00001 0.00001 -0.00003 -0.00000 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0.00018 0.00008 -0.00004 -0.00008 -0.00007 -0.00002 0.00013 -0.00009 -0.00015 0.00008 0.00006 0.00005 0.00000 -0.00001 -0.00000 -0.00027 0.00001 0.00010 0.00010 -0.00004 -0.00039 -0.00002 0.00013 -0.00020 -0.00034 0.00005 0.00025 0.00003 -0.00008 -0.00001 -0.00005 0.00003 -0.00010 -0.00018 0.00016 0.00004 -0.00003 0.00008 -0.00040 0.00016 -0.00002 -0.00013 0.00031 0.00007 0.00022 0.00014 -0.00043 0.00008 -0.00008 0.00014 0.00011 0.00026 0.00001 -0.00003 0.00005 -0.00013 -0.00010 0.00006 -0.00009 0.00006 -0.00007 0.00004 0.00029 0.00035 -0.00030 -0.00006 0.00007 -0.00007 -0.00019 0.00007 -0.00011 0.00001 -0.00024 0.00002 0.00003 -0.00003 -0.00001 0.00015 0.00017 0.00017 0.00002 -0.00012 0.00019 0.00000 -0.00009 0.00014 0.00020 0.00005 -0.00003 0.00001 -0.00003 -0.00028 0.00001 -0.00003 -0.00028 0.00003 -0.00001 -0.00026 -0.00014 -0.00005 -0.00034 -0.00024 -0.00029 -0.00019 -0.00042 -0.00012 -0.00038 -0.00008 -0.00032 -0.00002 -0.00011 0.00001 0.00014 -0.00004 0.00008 0.00020 0.00020 0.00032 0.00045 -0.00013 -0.00027 -0.00034 -0.00008 -0.00021 -0.00029 0.00010 -0.00030 -0.00003 0.00009 -0.00031 -0.00004 0.00033 0.00029 0.00022 0.00018 0.00018 -0.00006 0.00021 -0.00003 -0.00004 0.00003 -0.00001 0.00006 0.00004 0.00011 -0.00008 0.00013 0.00001 0.00022 0.00010 0.00031 0.00019 0.00015 0.00013 0.00005 0.00000 -0.00002 -0.00001 -0.00013 0.00001 -0.00011 0.00016 0.00007 0.00012 0.00003 -0.00002 -0.00011 0.00009 0.00022 0.00015 0.00028 -0.00005 -0.00009 0.00018 -0.00019 -0.00023 0.00004 -0.00007 -0.00016 0.00008 -0.00002 -0.00013 -0.00023 0.00014 0.00030 0.00021 0.00058 -0.00041 -0.00046 -0.00035 -0.00040 -0.00006 -0.00011 -0.00002 0.00022 -0.00004 -0.00013 0.00011 -0.00015 -0.00041 -0.00053 -0.00003 -0.00032 -0.00044 0.00006 0.00008 0.00000 0.00023 -0.00039 -0.00046 -0.00023 -0.00005 -0.00013 0.00011 2.69996 2.69603 2.67341 2.72924 3.45090 1.86610 3.04952 1.82404 1.85472 3.41636 1.84979 1.83456 3.35499 3.49034 1.97390 1.95490 1.91155 2.79504 2.85815 1.86464 3.43992 3.52907 1.86435 3.33069 1.82488 1.83823 3.56492 1.85384 1.82418 3.36744 1.87292 1.85908 3.24978 3.35414 1.85742 1.82411 3.34953 1.82368 1.87486 3.23559 1.85251 1.85260 3.39048 1.86203 1.82442 3.28053 1.84920 1.84540 1.86600 1.82427 3.29580 3.26438 1.82386 1.86977 1.88445 1.87778 1.96057 1.89013 1.89882 1.94982 1.89876 1.93796 1.86481 1.62599 2.32396 1.77033 1.79052 1.98980 1.77863 1.86538 1.88607 1.89882 1.84376 1.99474 2.03664 1.73988 2.02350 1.80739 1.87433 1.83391 1.83519 2.03629 1.65658 1.84710 1.84785 2.13034 1.88078 1.83282 1.82203 1.89593 1.90656 1.89299 1.83030 1.71744 1.89253 1.83413 1.60762 2.03794 1.80815 2.06952 2.06348 1.85719 1.85382 1.76919 1.83449 1.82957 1.89436 1.85448 1.88655 1.83364 1.85778 1.90455 2.04504 1.77887 1.85344 1.88509 1.99172 1.64563 2.16410 1.90952 2.05351 1.79888 1.85725 3.00947 2.91318 3.17582 3.20003 3.10805 3.04623 3.00295 3.12376 3.06028 3.02191 3.06873 3.08974 3.08836 3.14978 3.30539 3.27944 2.99331 3.13653 3.04894 3.07857 3.10365 3.26662 3.17161 3.09650 3.16152 3.12339 3.05754 3.13786 3.13384 3.14246 3.16088 3.15184 3.07183 3.18073 3.21906 3.01868 3.17779 3.15069 3.16600 3.12114 0.63958 -1.12574 -3.04169 -1.44575 3.07211 1.15616 2.75168 0.98636 -0.92959 1.43223 -0.57133 -2.41947 1.86015 -0.58787 -2.59143 1.00358 -0.98910 2.96487 0.97219 -1.46138 2.82912 -1.09799 0.90570 2.96443 -3.04626 -1.04258 1.01616 0.87532 2.87900 -1.34544 -1.67636 0.39620 2.30812 2.69892 -1.51170 0.40021 1.21561 -2.80775 -0.60558 -0.61765 1.64217 -2.43884 -1.35776 0.58201 0.67763 2.61740 2.13122 0.13987 0.08415 -1.90720 -2.23477 2.19608 2.09250 0.24016 0.00724 -1.84510 1.71185 -2.58626 -2.36956 -0.38448 -0.46191 1.52317 -2.76320 -0.84357 1.06263 1.59329 -2.77027 -0.86407 0.92378 2.81508 -1.02562 0.86567 0.24229 -1.75750 -2.09260 2.19079 2.00368 0.00388 1.32824 -0.65193 -0.62507 -2.60525 -0.88525 -3.05553 1.20101 -2.89578 1.21713 -0.80952 -1.46136 0.44879 0.56095 2.47109 1.08455 -3.06481 -0.75954 -0.84465 1.28918 -2.68874 0.66323 -1.30202 2.37934 0.41410 -1.49605 2.82189 -2.75467 1.40019 -0.76789 -0.84499 -2.97332 1.14179 1.54719 -0.16184 -2.33360 -0.39732 -2.10635 2.00508 0.73056 -1.57228 2.65533 2.99615 0.69332 -1.36226 -1.14417 2.83619 0.78061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001306 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.017229e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 24 24 25 26 27 27 28 30 30 32 33 33 35 36 36 36 39 39 42 42 42 43 45 45 2 3 4 5 22 47 49 14 16 18 9 12 15 45 11 13 49 24 16 15 34 40 17 27 19 20 41 22 23 37 25 26 33 30 28 29 30 31 32 39 34 35 42 37 38 48 40 41 43 44 47 45 46 48 1.4288 1.4267 1.4147 1.4443 1.8262 0.9875 1.6138 0.9652 0.9815 1.808 0.9789 0.9708 1.7753 1.8469 1.0445 1.0345 1.0116 1.4791 1.5124 0.9867 1.8204 1.8675 0.9866 1.7625 0.9657 0.9727 1.8867 0.981 0.9653 1.7819 0.9911 0.9838 1.7197 1.775 0.9829 0.9653 1.7725 0.9651 0.9922 1.7122 0.9803 0.9804 1.7941 0.9854 0.9654 1.7359 0.9786 0.9765 0.9874 0.9654 1.7442 1.7276 0.9651 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 22 22 47 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 7 7 7 19 19 20 22 22 23 11 11 25 17 17 28 26 26 26 28 28 31 25 25 34 37 37 38 32 32 40 35 35 35 43 43 44 9 9 9 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 22 47 49 47 49 49 12 15 15 13 49 49 15 34 40 34 40 40 13 17 17 19 20 41 20 41 41 23 37 37 25 26 26 28 29 29 28 31 32 31 32 32 34 35 35 38 48 48 40 41 41 43 44 47 44 47 47 43 46 48 46 48 48 107.9729 107.5907 112.3295 108.2993 108.7927 111.7146 108.7993 111.0345 106.8302 93.1582 133.169 101.4282 102.5911 114.0087 101.908 106.8786 108.0645 108.7991 105.6407 114.2985 116.6802 99.6829 115.9405 103.5602 107.3948 105.0764 105.141 116.676 94.9231 105.8265 105.8705 122.0564 107.7606 105.0132 104.3947 108.6437 109.2369 108.4546 104.8624 98.4041 108.4561 105.089 92.1019 116.7768 103.6193 118.5719 118.2146 106.4077 106.2211 101.3672 105.1116 104.8246 108.5443 106.2643 108.0821 105.0577 106.445 109.118 117.1953 101.9127 106.1952 108.015 114.0991 94.2836 123.981 109.3994 117.6818 103.0637 106.4173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 5 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 49 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 10 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 6 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 -1 -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 -2 -2 172.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9066 181.9458 183.3474 178.0794 174.5327 172.0638 178.9842 175.3375 173.1476 175.8216 177.0328 176.948 180.4522 189.3648 187.9155 171.5072 179.7063 174.6952 176.3996 177.8218 187.1695 181.7193 177.4302 181.1407 178.9553 175.1861 179.7863 179.5472 180.0397 181.0955 180.5856 176.0099 182.2316 184.4384 172.9631 182.0657 180.5102 181.3959 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 2 2 2 3 3 3 4 4 4 1 1 22 22 47 47 1 1 47 47 49 49 1 1 1 22 22 22 49 49 49 9 9 9 12 12 12 12 12 12 15 15 15 11 11 49 49 13 13 49 49 6 6 15 15 40 40 6 6 15 15 34 34 13 13 13 17 17 17 7 7 13 13 7 7 19 19 20 20 22 22 23 23 11 11 11 25 25 25 11 11 26 26 17 17 17 29 29 29 26 26 28 28 31 31 25 25 25 34 34 34 37 37 37 38 38 38 35 35 35 44 44 44 47 47 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 14 14 14 14 14 14 45 45 45 45 45 45 16 16 16 16 24 24 24 24 33 33 33 33 33 33 39 39 39 39 39 39 18 18 18 18 18 18 27 27 27 27 39 39 39 39 39 39 36 36 36 36 30 30 30 30 30 30 33 33 33 33 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 22 47 49 22 47 49 22 47 49 11 13 11 13 11 13 23 37 23 37 23 37 35 43 44 35 43 44 35 43 44 6 34 40 6 34 40 43 46 48 43 46 48 7 17 7 17 25 26 25 26 25 35 25 35 25 35 32 41 32 41 32 41 19 20 41 19 20 41 28 29 28 29 32 40 32 40 32 40 38 48 38 48 28 31 32 28 31 32 34 35 34 35 26 31 32 26 31 32 40 41 40 41 40 41 43 44 47 43 44 47 9 43 46 9 43 46 9 46 48 9 46 48 9 46 36.6449 -64.4982 -174.2601 -82.8359 176.021 66.2592 157.6584 56.5153 -53.2465 82.0693 -32.7319 -138.6061 106.5927 -33.6658 -148.467 57.525 -56.6645 169.8966 55.7071 -83.7128 162.0977 -62.9038 51.8919 169.8417 -174.5353 -59.7396 58.2102 50.1406 164.9364 -77.1138 -96.0408 22.7162 132.2648 154.6413 -86.6017 22.9469 69.6435 -160.855 -34.6952 -35.394 94.1074 -139.7327 -77.8126 33.3301 38.8129 149.9557 122.0998 8.0177 4.8094 -109.2728 -128.0405 125.8245 119.8919 13.7569 0.4121 -105.7229 98.0861 -148.189 -135.7666 -22.0418 -26.4714 87.2535 -158.3307 -48.3415 60.8766 91.2862 -158.7247 -49.5065 52.9296 161.2994 -58.7643 49.6055 13.8734 -100.7019 -119.9035 125.5212 114.8039 0.2286 76.0974 -37.3658 -35.8227 -149.2859 -50.718 -175.0635 68.8027 -165.9054 69.7491 -46.3846 -83.726 25.7229 32.1351 141.584 62.1476 -175.5874 -43.5266 -48.4123 73.8527 -154.0865 38.0234 -74.574 136.3467 23.7493 -85.7143 161.6883 -157.8298 80.2123 -43.9943 -48.4071 -170.365 65.4284 88.6707 -9.2426 -133.7038 -22.7464 -120.6597 114.8792 41.8535 -90.0849 152.1257 171.6889 39.7505 -78.0389 -65.5529 162.5087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0556723277 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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3.809976 5.553795 6.401400 2.052067 5.563835 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 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0.3086339 0.1572585 0.1418202 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= 598 598 598 598 598 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= 8.27D-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= 603 599 603 603 603 MxSgAt= 49 MxSgA2= 49. 1 2.67644974e-01 1.73679496e+00 1.47754540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.004877094 -0.002768569 0.006400275 -0.006247970 0.006448940 -0.006749167 0.005454112 -0.007557705 -0.004754307 0.008411399 0.005215283 0.005097136 -0.003268572 -0.001537578 0.000182726 0.001164263 0.002591677 0.001281741 0.000893096 0.001877825 -0.001603499 0.001486298 0.002671646 0.000846317 -0.003334700 -0.001119218 0.000529341 -0.000037363 -0.001357324 0.000558740 -0.000704293 -0.001799696 -0.002484560 0.001157395 -0.002774058 -0.002789749 -0.002707720 0.000597469 0.000965137 0.001434037 -0.002755295 0.000829993 -0.000692346 0.000259196 -0.000810375 0.000823543 -0.002028354 -0.000978318 0.000425072 -0.000340902 0.000101032 0.000379307 0.000774752 0.003498622 0.002697330 -0.000609130 -0.001268743 -0.004875151 0.001240093 -0.001948876 -0.003821874 0.000817982 0.000992654 0.005569225 0.000492326 0.002348998 -0.000327955 -0.002178957 -0.002982071 -0.000245177 0.000479487 0.003113706 0.000317556 -0.000413111 0.000281316 0.001092075 -0.000015032 -0.000004908 0.002035142 -0.001751253 -0.001284289 -0.000538060 0.003231944 0.000455637 -0.000915980 -0.002217707 0.002678161 0.000184017 -0.001520271 -0.000050449 0.001264162 0.001086482 0.002326243 0.000234630 0.000128956 0.000249353 -0.000180554 0.000753285 0.003330907 0.001862770 0.001584508 -0.001892652 -0.002476248 -0.000690922 -0.002085881 -0.002146856 0.000953419 -0.000287536 0.000011275 -0.001963659 0.000560089 0.001391453 0.000718636 -0.002522239 0.002095832 0.000948775 0.000330464 -0.003221761 0.002326364 0.000108593 -0.000221251 -0.003183425 -0.003164258 0.001358836 -0.000466704 0.001334433 0.000051109 0.000722383 -0.000632897 -0.002104510 -0.000949733 0.001032529 0.001741302 0.000896470 0.000093004 -0.001561893 0.002086693 0.000620289 0.001033047 0.000325115 -0.000888688 -0.000130486 0.000002555 0.000021355 0.000069529 0.000766340 -0.000985331 0.008411399 0.002376896 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94146429341 -1471.94146510882 -0.000000815404 -1471.94146510996 -0.000000001143 -1471.94146511780 -0.000000007845 -1471.94146511802 -0.000000000221 -1471.94146512 5 1.467079337211e+03 -7.706622685977e+03 2.657962438412e+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) PT60402.600S Fri Jul 19 06:51:29 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 0.911434 -0.436865 -0.449595 -0.434124 -0.973261 0.334076 0.361350 -0.707120 0.418202 -0.751254 0.526756 0.303558 0.508886 -0.759886 0.434218 -0.774767 0.435096 -0.620929 0.343431 0.307646 -0.706395 0.377344 0.313748 -0.839337 0.443346 0.446856 -0.713318 0.412421 0.305345 -0.808036 0.340021 0.463659 -0.741218 0.369212 0.376885 -0.687593 0.418748 0.293940 -0.738199 0.385331 0.362349 -0.795211 0.462572 0.330956 -0.803463 0.340784 0.499635 0.444537 0.468229 -0.00000 -24.64423 -24.64112 -24.63404 -19.16710 -19.13807 -19.13208 -19.13124 -19.12966 -19.12765 -19.12572 -19.12486 -19.12471 -19.12359 -19.12110 -19.11936 -19.11663 -19.11644 -19.11187 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2.25602 2.26139 2.27273 2.28549 2.29579 2.30604 2.31433 2.32663 2.33453 2.34580 2.35084 2.36064 2.37449 2.38806 2.40127 2.42169 2.43850 2.46378 2.47642 2.49133 2.51548 2.58624 2.59181 2.60267 2.61031 2.61566 2.62395 2.63686 2.64177 2.64777 2.67695 2.69962 2.70810 2.71097 2.72142 2.74567 2.74676 2.75717 2.76309 2.76948 2.78181 2.80009 2.80312 2.81927 2.82651 2.83838 2.84952 2.88745 2.88938 2.90722 2.94461 2.96717 3.07745 3.07913 3.08530 3.08800 3.09304 3.09701 3.09920 3.10231 3.10700 3.11210 3.11641 3.12454 3.12624 3.12805 3.13308 3.14349 3.14397 3.14708 3.15763 3.16127 3.16484 3.17162 3.17317 3.17604 3.17859 3.18218 3.19030 3.22528 3.25804 3.29531 3.29709 3.29821 3.30815 3.31228 3.31600 3.31933 3.32313 3.32919 3.33111 3.33883 3.34207 3.35022 3.35763 3.37128 3.54268 3.54552 3.68700 3.69308 3.69869 3.70347 3.71477 3.72046 3.72338 3.73531 3.74037 3.74405 3.75003 3.75870 3.77482 3.79607 3.80666 3.82343 3.84454 3.85421 3.86247 3.88154 3.89441 3.89914 3.90408 3.90664 3.91876 3.92838 3.93054 3.93479 3.94128 3.94842 3.95275 3.95635 3.96168 3.96464 3.96806 3.97007 3.99330 4.00068 4.10769 4.22934 4.24722 4.39992 4.67031 4.69718 5.00184 5.00430 5.01446 5.02558 5.02842 5.03254 5.04183 5.04504 5.04746 5.06884 5.07049 5.07749 5.09979 5.19254 5.29799 5.32764 5.38376 5.39439 5.40091 5.41288 5.42478 5.43334 5.44361 5.45431 5.47422 5.48772 5.49302 5.51107 5.54705 5.63699 5.65480 5.65997 5.66376 5.66597 5.67897 5.68314 5.68828 5.70445 5.71226 5.72366 5.74118 5.75478 5.76970 5.77330 5.79513 6.37889 6.40871 6.45073 6.46975 6.50561 6.53473 6.60734 6.67448 6.70026 14.62623 49.88086 49.89305 49.90078 49.90717 49.91546 49.92672 49.92846 49.93594 49.94215 49.94638 49.95081 49.95396 49.96189 49.97508 50.02149 66.85273 66.87260 66.89902 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 0.829434 -0.408955 -0.423856 -0.418847 -0.877364 0.346498 0.375125 -0.691963 0.388308 -0.713053 0.513614 0.294772 0.509987 -0.759751 0.411678 -0.783007 0.430357 -0.658381 0.349121 0.309403 -0.718253 0.377216 0.315991 -0.807912 0.418811 0.418879 -0.718555 0.408864 0.307708 -0.784301 0.344248 0.440811 -0.765998 0.382403 0.379053 -0.689411 0.416841 0.293914 -0.769324 0.397706 0.384622 -0.763698 0.432543 0.337346 -0.780041 0.347620 0.474728 0.420775 0.474297 -0.00000 6.09304149e-01 1.12670704e+00 -4.43306402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5487 2.8638 -1.1268 3.4452 -112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950 5.4559 -1.5787 -3.8772 -0.5621 -2.6105 -8.5950 25.9344 51.4674 21.6097 30.3851 103.0114 -42.8174 -7.8579 -42.5368 42.9493 -26.5108 -6173.9229 -2050.9544 -1426.7630 -4.7949 360.8440 -216.1091 68.4977 -160.0778 -127.6332 -1164.2471 -1067.9262 -705.9702 -242.8163 -20.9849 154.5680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9414651 7.931E-9 1.102E-5 2.6094327,-5.3473504,2.7379177,-5.0445522,0.8048198,3.2094579 C01 [X(B1F3H30O15)] -0.6053495 1.0298471 0.6404746 -0.000035655 -0.000029158 0.000024125 0.000000047 -0.000001622 -0.000013754 0.000004656 -0.000007243 -0.000013254 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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:-.4071,-.319,-1.3744;-.9839,.6297,-2.2736;.2991,-1.2868,-2.149;.5272,.3708,-.5665;-1.4036,-.9971,-.5787;1.4435,3.7425,1.1754;2.5105,-2.5362,-.306;-.6513,3.2262,-1.1608;-1.5857,3.2164,-.8693;-.0926,-2.4325,1.1838;.1549,-1.7758,1.9575;-.5694,2.3845,-1.6375;.7978,-2.7572,.769;1.1544,2.8646,.8971;.5188,3.0158,.1577;2.1382,-3.2429,.2644;2.7209,-3.264,1.0602;2.9806,-1.1181,-1.3241;3.6426,-1.2766,-2.0091;2.127,-1.0612,-1.7871;-3.7379,-1.2979,-2.0939;-2.8866,-1.2777,-1.6068;-3.5496,-1.7837,-2.9065;.5399,-.8951,3.0817;.1412,.0019,2.9452;1.5118,-.7478,3.0432;3.7124,-3.1406,2.5122;3.5959,-2.18,2.6845;3.2514,-3.5834,3.2355;3.2488,-.4482,2.8338;3.6907,.0527,3.5303;3.2923,.1111,2.0155;-.5586,1.5502,2.6794;.0533,2.0282,2.0811;-1.3321,1.3196,2.1228;-4.2414,1.3528,-2.7068;-4.0514,.4064,-2.5088;-3.6545,1.5742,-3.4408;3.2697,1.0071,.5566;2.4937,1.6028,.5781;3.0934,.3487,-.1427;-2.6798,.7586,1.0799;-3.0031,1.5153,.5341;-3.4569,.3937,1.5214;-3.3588,2.7936,-.5722;-4.0306,3.4365,-.3135;-1.8705,-.3647,.0189;-3.7188,2.3144,-1.3594;-.6079,-1.9138,.4848; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF526 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:-.4071,-.319,-1.3744;-.9839,.6297,-2.2736;.2991,-1.2868,-2.149;.5272,.3708,-.5665;-1.4036,-.9971,-.5787;1.4435,3.7425,1.1754;2.5105,-2.5362,-.306;-.6513,3.2262,-1.1608;-1.5857,3.2164,-.8693;-.0926,-2.4325,1.1838;.1549,-1.7758,1.9575;-.5694,2.3845,-1.6375;.7978,-2.7572,.769;1.1544,2.8646,.8971;.5188,3.0158,.1577;2.1382,-3.2429,.2644;2.7209,-3.264,1.0602;2.9806,-1.1181,-1.3241;3.6426,-1.2766,-2.0091;2.127,-1.0612,-1.7871;-3.7379,-1.2979,-2.0939;-2.8866,-1.2777,-1.6068;-3.5496,-1.7837,-2.9065;.5399,-.8951,3.0817;.1412,.0019,2.9452;1.5118,-.7478,3.0432;3.7124,-3.1406,2.5122;3.5959,-2.18,2.6845;3.2514,-3.5834,3.2355;3.2488,-.4482,2.8338;3.6907,.0527,3.5303;3.2923,.1111,2.0155;-.5586,1.5502,2.6794;.0533,2.0282,2.0811;-1.3321,1.3196,2.1228;-4.2414,1.3528,-2.7068;-4.0514,.4064,-2.5088;-3.6545,1.5742,-3.4408;3.2697,1.0071,.5566;2.4937,1.6028,.5781;3.0934,.3487,-.1427;-2.6798,.7586,1.0799;-3.0031,1.5153,.5341;-3.4569,.3937,1.5214;-3.3588,2.7936,-.5722;-4.0306,3.4365,-.3135;-1.8705,-.3647,.0189;-3.7188,2.3144,-1.3594;-.6079,-1.9138,.4848; Optimization 15-agua-BF3/ CONF526 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/CONF526/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 1 1 1 1 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 24 24 25 26 27 27 28 30 30 32 33 33 35 36 36 36 39 39 42 42 42 43 45 45 2 3 4 5 22 47 49 14 16 18 9 12 15 45 11 13 49 24 16 15 34 40 17 27 19 20 41 22 23 37 25 26 33 30 28 29 30 31 32 39 34 35 42 37 38 48 40 41 43 44 47 45 46 48 1.4288 1.4267 1.4147 1.4443 1.8262 0.9875 1.6138 0.9652 0.9815 1.808 0.9789 0.9708 1.7753 1.8469 1.0445 1.0345 1.0116 1.4791 1.5124 0.9867 1.8204 1.8675 0.9866 1.7625 0.9657 0.9727 1.8867 0.981 0.9653 1.7819 0.9911 0.9838 1.7197 1.775 0.9829 0.9653 1.7725 0.9651 0.9922 1.7122 0.9803 0.9804 1.7941 0.9854 0.9654 1.7359 0.9786 0.9765 0.9874 0.9654 1.7442 1.7276 0.9651 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 22 22 47 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 7 7 7 19 19 20 22 22 23 11 11 25 17 17 28 26 26 26 28 28 31 25 25 34 37 37 38 32 32 40 35 35 35 43 43 44 9 9 9 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 22 47 49 47 49 49 12 15 15 13 49 49 15 34 40 34 40 40 13 17 17 19 20 41 20 41 41 23 37 37 25 26 26 28 29 29 28 31 32 31 32 32 34 35 35 38 48 48 40 41 41 43 44 47 44 47 47 43 46 48 46 48 48 107.9729 107.5907 112.3295 108.2993 108.7927 111.7146 108.7993 111.0345 106.8302 93.1582 133.169 101.4282 102.5911 114.0087 101.908 106.8786 108.0645 108.7991 105.6407 114.2985 116.6802 99.6829 115.9405 103.5602 107.3948 105.0764 105.141 116.676 94.9231 105.8265 105.8705 122.0564 107.7606 105.0132 104.3947 108.6437 109.2369 108.4546 104.8624 98.4041 108.4561 105.089 92.1019 116.7768 103.6193 118.5719 118.2146 106.4077 106.2211 101.3672 105.1116 104.8246 108.5443 106.2643 108.0821 105.0577 106.445 109.118 117.1953 101.9127 106.1952 108.015 114.0991 94.2836 123.981 109.3994 117.6818 103.0637 106.4173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A109 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 5 16 8 10 10 8 16 5 24 24 27 30 14 33 21 14 18 42 5 36 5 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 49 7 9 11 13 15 17 22 25 26 28 32 34 35 37 40 41 43 47 48 49 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 10 18 45 24 16 14 27 21 33 30 30 39 33 42 36 39 39 45 42 45 10 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 6 1 1 4 1 1 6 44 1 1 1 5 1 4 1 1 4 1 8 1 6 -1 -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 -2 -2 -2 172.4221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.9066 181.9458 183.3474 178.0794 174.5327 172.0638 178.9842 175.3375 173.1476 175.8216 177.0328 176.948 180.4522 189.3648 187.9155 171.5072 179.7063 174.6952 176.3996 177.8218 187.1695 181.7193 177.4302 181.1407 178.9553 175.1861 179.7863 179.5472 180.0397 181.0955 180.5856 176.0099 182.2316 184.4384 172.9631 182.0657 180.5102 181.3959 178.8298 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 2 2 2 3 3 3 4 4 4 1 1 22 22 47 47 1 1 47 47 49 49 1 1 1 22 22 22 49 49 49 9 9 9 12 12 12 12 12 12 15 15 15 11 11 49 49 13 13 49 49 6 6 15 15 40 40 6 6 15 15 34 34 13 13 13 17 17 17 7 7 13 13 7 7 19 19 20 20 22 22 23 23 11 11 11 25 25 25 11 11 26 26 17 17 17 29 29 29 26 26 28 28 31 31 25 25 25 34 34 34 37 37 37 38 38 38 35 35 35 44 44 44 47 47 47 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 14 14 14 14 14 14 45 45 45 45 45 45 16 16 16 16 24 24 24 24 33 33 33 33 33 33 39 39 39 39 39 39 18 18 18 18 18 18 27 27 27 27 39 39 39 39 39 39 36 36 36 36 30 30 30 30 30 30 33 33 33 33 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 22 47 49 22 47 49 22 47 49 11 13 11 13 11 13 23 37 23 37 23 37 35 43 44 35 43 44 35 43 44 6 34 40 6 34 40 43 46 48 43 46 48 7 17 7 17 25 26 25 26 25 35 25 35 25 35 32 41 32 41 32 41 19 20 41 19 20 41 28 29 28 29 32 40 32 40 32 40 38 48 38 48 28 31 32 28 31 32 34 35 34 35 26 31 32 26 31 32 40 41 40 41 40 41 43 44 47 43 44 47 9 43 46 9 43 46 9 46 48 9 46 48 9 46 48 36.6449 -64.4982 -174.2601 -82.8359 176.021 66.2592 157.6584 56.5153 -53.2465 82.0693 -32.7319 -138.6061 106.5927 -33.6658 -148.467 57.525 -56.6645 169.8966 55.7071 -83.7128 162.0977 -62.9038 51.8919 169.8417 -174.5353 -59.7396 58.2102 50.1406 164.9364 -77.1138 -96.0408 22.7162 132.2648 154.6413 -86.6017 22.9469 69.6435 -160.855 -34.6952 -35.394 94.1074 -139.7327 -77.8126 33.3301 38.8129 149.9557 122.0998 8.0177 4.8094 -109.2728 -128.0405 125.8245 119.8919 13.7569 0.4121 -105.7229 98.0861 -148.189 -135.7666 -22.0418 -26.4714 87.2535 -158.3307 -48.3415 60.8766 91.2862 -158.7247 -49.5065 52.9296 161.2994 -58.7643 49.6055 13.8734 -100.7019 -119.9035 125.5212 114.8039 0.2286 76.0974 -37.3658 -35.8227 -149.2859 -50.718 -175.0635 68.8027 -165.9054 69.7491 -46.3846 -83.726 25.7229 32.1351 141.584 62.1476 -175.5874 -43.5266 -48.4123 73.8527 -154.0865 38.0234 -74.574 136.3467 23.7493 -85.7143 161.6883 -157.8298 80.2123 -43.9943 -48.4071 -170.365 65.4284 88.6707 -9.2426 -133.7038 -22.7464 -120.6597 114.8792 41.8535 -90.0849 152.1257 171.6889 39.7505 -78.0389 -65.5529 162.5087 44.7193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00067 0.00099 0.00105 0.00124 0.00137 0.00164 0.00176 0.00182 0.00203 0.00228 0.00237 0.00247 0.00307 0.00313 0.00329 0.00346 0.00355 0.00361 0.00403 0.00437 0.00444 0.00483 0.00509 0.00531 0.00556 0.00578 0.00595 0.00617 0.00636 0.00642 0.00672 0.00689 0.00703 0.00770 0.00814 0.00822 0.00874 0.00898 0.00910 0.00940 0.00949 0.01009 0.01054 0.01067 0.01135 0.01163 0.01181 0.01195 0.01229 0.01278 0.01295 0.01306 0.01321 0.01353 0.01381 0.01408 0.01452 0.01470 0.01540 0.01577 0.01583 0.01625 0.01672 0.01692 0.01704 0.01771 0.01827 0.01851 0.01867 0.01949 0.01968 0.02006 0.02033 0.02164 0.02211 0.02325 0.02435 0.02657 0.02763 0.02971 0.03049 0.03451 0.03641 0.03828 0.04150 0.04417 0.04477 0.04730 0.05104 0.05216 0.05332 0.05457 0.05538 0.05638 0.05717 0.05934 0.06428 0.06512 0.06674 0.07372 0.08072 0.16300 0.17248 0.19282 0.20847 0.21397 0.25034 0.26533 0.26826 0.33075 0.35686 0.36519 0.38490 0.39228 0.39814 0.41520 0.42034 0.42493 0.42769 0.43654 0.44443 0.44578 0.44916 0.45479 0.45882 0.46235 0.46323 0.47235 0.47363 0.48880 0.49278 0.50168 0.52535 0.52553 0.52611 0.52620 0.52623 0.52658 0.52719 0.52766 Angle between quadratic step and forces= 68.85 degrees. 1 2 0.00077479 0.00000089 0.00000085 0.00000038 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 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 A109 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 2.69997 2.69598 2.67343 2.72933 3.45110 1.86606 3.04965 1.82405 1.85471 3.41653 1.84982 1.83457 3.35480 3.49009 1.97386 1.95498 1.91157 2.79513 2.85796 1.86466 3.43997 3.52901 1.86438 3.33064 1.82491 1.83821 3.56537 1.85384 1.82419 3.36729 1.87292 1.85908 3.24985 3.35428 1.85743 1.82412 3.34955 1.82369 1.87489 3.23552 1.85250 1.85261 3.39044 1.86204 1.82442 3.28029 1.84920 1.84539 1.86597 1.82427 3.29611 3.26468 1.82386 1.86980 1.88448 1.87781 1.96052 1.89018 1.89879 1.94979 1.89891 1.93792 1.86454 1.62592 2.32424 1.77026 1.79055 1.98983 1.77863 1.86538 1.88608 1.89890 1.84378 1.99489 2.03645 1.73979 2.02354 1.80747 1.87439 1.83393 1.83506 2.03638 1.65672 1.84702 1.84779 2.13029 1.88078 1.83283 1.82203 1.89619 1.90654 1.89289 1.83019 1.71748 1.89292 1.83415 1.60748 2.03814 1.80850 2.06947 2.06323 1.85717 1.85391 1.76919 1.83454 1.82953 1.89446 1.85466 1.88639 1.83360 1.85782 1.90447 2.04544 1.77871 1.85346 1.88522 1.99140 1.64556 2.16388 1.90938 2.05393 1.79880 1.85733 3.00933 2.91307 3.17555 3.20002 3.10807 3.04617 3.00308 3.12386 3.06022 3.02200 3.06867 3.08981 3.08833 3.14948 3.30504 3.27974 2.99337 3.13647 3.04901 3.07875 3.10358 3.26672 3.17160 3.09674 3.16150 3.12336 3.05757 3.13786 3.13369 3.14229 3.16071 3.15181 3.07195 3.18054 3.21906 3.01878 3.17765 3.15050 3.16596 3.12117 0.63957 -1.12571 -3.04141 -1.44576 3.07215 1.15644 2.75166 0.98638 -0.92933 1.43238 -0.57128 -2.41913 1.86039 -0.58758 -2.59124 1.00400 -0.98898 2.96525 0.97227 -1.46106 2.82914 -1.09788 0.90569 2.96430 -3.04622 -1.04265 1.01596 0.87512 2.87868 -1.34589 -1.67623 0.39647 2.30846 2.69900 -1.51149 0.40050 1.21551 -2.80745 -0.60554 -0.61774 1.64248 -2.43880 -1.35809 0.58172 0.67741 2.61722 2.13104 0.13993 0.08394 -1.90717 -2.23473 2.19605 2.09251 0.24010 0.00719 -1.84521 1.71193 -2.58639 -2.36957 -0.38470 -0.46201 1.52286 -2.76339 -0.84372 1.06250 1.59324 -2.77027 -0.86405 0.92380 2.81521 -1.02563 0.86578 0.24214 -1.75758 -2.09271 2.19076 2.00371 0.00399 1.32815 -0.65216 -0.62522 -2.60553 -0.88520 -3.05543 1.20083 -2.89560 1.21735 -0.80956 -1.46129 0.44895 0.56086 2.47111 1.08468 -3.06458 -0.75968 -0.84495 1.28897 -2.68932 0.66363 -1.30156 2.37970 0.41450 -1.49600 2.82199 -2.75465 1.39997 -0.76784 -0.84486 -2.97343 1.14194 1.54759 -0.16131 -2.33357 -0.39700 -2.10591 2.00502 0.73048 -1.57228 2.65509 2.99654 0.69378 -1.36203 -1.14411 2.83631 0.78050 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00009 -0.00014 -0.00043 0.00004 -0.00049 0.00000 -0.00004 0.00085 -0.00007 -0.00000 0.00064 0.00050 0.00017 -0.00030 0.00006 -0.00029 0.00094 -0.00005 0.00026 0.00026 -0.00003 0.00029 -0.00002 -0.00000 -0.00045 0.00001 -0.00000 0.00072 -0.00001 0.00001 0.00027 0.00003 -0.00000 0.00000 -0.00025 -0.00000 -0.00006 0.00033 -0.00001 0.00007 -0.00072 -0.00007 -0.00001 0.00023 -0.00001 0.00002 0.00016 0.00001 -0.00062 -0.00102 0.00002 -0.00000 -0.00003 -0.00004 0.00004 -0.00007 0.00007 0.00003 0.00008 0.00015 0.00031 0.00079 -0.00123 0.00020 0.00010 0.00017 0.00004 -0.00003 0.00003 -0.00009 -0.00008 -0.00012 0.00095 -0.00016 -0.00034 -0.00043 -0.00033 -0.00002 0.00028 -0.00010 -0.00081 0.00008 0.00004 0.00056 -0.00013 0.00004 0.00001 -0.00000 -0.00006 0.00008 0.00009 -0.00009 -0.00129 -0.00000 0.00006 -0.00185 -0.00024 0.00043 0.00115 0.00011 0.00011 -0.00013 -0.00003 0.00011 0.00034 -0.00059 0.00015 -0.00013 -0.00002 0.00049 -0.00181 -0.00003 0.00003 -0.00024 0.00163 -0.00032 0.00239 0.00061 -0.00269 -0.00015 -0.00018 0.00034 -0.00001 -0.00006 0.00025 0.00027 0.00019 -0.00016 0.00019 0.00009 -0.00047 0.00006 -0.00004 0.00019 0.00043 0.00070 -0.00053 0.00040 -0.00002 -0.00009 -0.00040 0.00029 0.00003 0.00003 -0.00045 0.00013 -0.00016 -0.00050 0.00022 0.00009 0.00031 0.00047 0.00024 -0.00024 0.00061 -0.00006 -0.00020 0.00012 -0.00016 -0.00010 -0.00010 0.00064 -0.00037 -0.00083 0.00061 -0.00040 -0.00086 0.00064 -0.00037 -0.00083 0.00029 0.00046 -0.00077 -0.00060 0.00000 0.00016 -0.00091 -0.00078 -0.00049 -0.00036 0.00023 0.00035 -0.00017 0.00028 0.00111 -0.00059 -0.00015 0.00068 0.00039 0.00083 0.00167 0.00038 0.00009 -0.00056 0.00014 -0.00015 -0.00080 0.00033 -0.00217 0.00051 0.00021 -0.00230 0.00038 0.00017 0.00007 0.00009 -0.00001 -0.00001 -0.00012 0.00012 0.00001 -0.00085 -0.00073 -0.00057 -0.00045 0.00000 0.00012 0.00024 0.00037 0.00069 0.00083 0.00019 0.00033 0.00125 0.00075 0.00042 0.00097 0.00048 0.00015 -0.00049 -0.00083 -0.00026 -0.00059 0.00012 0.00020 -0.00043 -0.00035 -0.00089 -0.00081 0.00059 0.00089 0.00043 0.00072 -0.00045 -0.00021 0.00072 -0.00049 -0.00025 0.00068 -0.00026 -0.00028 -0.00014 -0.00017 0.00025 -0.00176 0.00036 0.00173 -0.00028 0.00183 -0.00074 -0.00072 -0.00048 -0.00046 0.00136 0.00138 0.00015 0.00106 0.00009 0.00024 0.00114 0.00017 -0.00121 -0.00093 0.00236 -0.00121 -0.00093 0.00236 -0.00021 -0.00148 0.00035 -0.00228 -0.00355 -0.00172 -0.00033 -0.00161 0.00023 0.00004 0.00006 0.00009 -0.00014 -0.00043 0.00004 -0.00049 0.00000 -0.00004 0.00085 -0.00007 -0.00000 0.00064 0.00050 0.00017 -0.00030 0.00006 -0.00029 0.00094 -0.00005 0.00026 0.00026 -0.00003 0.00029 -0.00002 -0.00000 -0.00045 0.00001 -0.00000 0.00072 -0.00001 0.00001 0.00027 0.00003 -0.00000 0.00000 -0.00025 -0.00000 -0.00006 0.00033 -0.00001 0.00007 -0.00072 -0.00007 -0.00001 0.00023 -0.00001 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2.00282 0.00318 1.32874 -0.65126 -0.62480 -2.60481 -0.88564 -3.05565 1.20155 -2.89608 1.21710 -0.80889 -1.46155 0.44867 0.56072 2.47094 1.08493 -3.06634 -0.75933 -0.84322 1.28869 -2.68748 0.66289 -1.30228 2.37922 0.41404 -1.49464 2.82337 -2.75450 1.40103 -0.76776 -0.84463 -2.97229 1.14211 1.54638 -0.16224 -2.33121 -0.39821 -2.10684 2.00738 0.73027 -1.57376 2.65545 2.99426 0.69022 -1.36375 -1.14445 2.83471 0.78073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004149 0.000775 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.087356e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2109.6787774322 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) -0.0565933971 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.428762 0.000000 1.426652 2.309681 0.000000 1.414716 2.294453 2.303080 0.000000 1.444298 2.386501 2.334288 2.366299 0.000000 5.140236 5.241856 6.136430 3.904121 5.800580 0.000000 3.817050 5.109361 3.138216 3.528779 4.214676 6.538772 0.000000 3.560055 2.844427 4.716709 3.145678 4.329137 3.179978 6.628222 0.000000 3.760795 3.004176 5.046698 3.557184 4.227476 3.692380 7.084442 0.978884 0.000000 3.333198 4.703749 3.545978 3.362518 2.624013 6.363217 3.001116 6.150650 6.193154 0.000000 3.679552 4.998482 4.137996 3.334201 3.076875 5.720458 3.354163 5.949226 5.995202 1.044523 0.000000 2.721117 1.911954 3.807152 2.530694 3.640341 3.715961 5.955858 0.970812 1.521516 5.602724 5.545804 0.000000 3.462719 4.889040 3.305393 3.411918 3.124104 6.544315 2.034216 6.451731 6.636937 1.034532 1.669963 5.839267 0.000000 4.211120 4.429491 5.219682 2.958824 4.861523 0.965246 5.696971 2.761553 3.279081 5.449482 4.863816 3.102635 5.634553 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7.933519 6.616144 5.555675 5.148823 5.031824 5.638788 4.879277 5.558629 7.085725 6.465073 6.623678 7.451868 6.764873 7.381029 5.877745 0.000000 2.668546 2.775421 3.231501 3.931147 1.826242 7.189756 5.692574 5.047833 4.736342 4.114355 4.712006 4.333764 4.626908 6.305403 5.757100 5.710695 6.519411 5.876197 6.541589 5.021568 0.981008 0.000000 3.790543 3.578844 3.953843 5.170880 3.262347 8.493061 6.637337 6.045443 5.745287 5.394686 6.114043 5.278798 5.775530 7.629049 6.998327 6.673425 7.566059 6.752086 7.265682 5.830892 0.965320 1.544291 0.000000 4.591911 5.772898 5.250932 3.861669 4.145618 5.094927 4.248912 6.033511 6.085544 2.523018 1.479118 5.852980 2.980333 4.391574 4.883253 4.000467 3.801915 5.041660 5.974031 5.123744 6.726746 5.819781 7.305657 0.000000 4.366052 5.375453 5.257081 3.552067 3.975198 4.338211 4.756684 5.280446 5.278805 3.013889 2.033735 5.213682 3.574837 3.662823 4.122685 4.658663 4.568783 5.248202 6.199959 5.241075 6.490735 5.614796 7.145143 0.991107 0.000000 4.835433 6.032797 5.359189 3.905266 4.656181 4.863803 3.925948 6.176219 6.373226 2.978211 2.019125 6.004331 3.117603 4.217027 4.845368 3.786745 3.424185 4.622577 5.508728 4.879489 7.365632 6.422617 7.879756 0.983781 1.565345 0.000000 6.327454 7.692451 6.067464 5.652770 6.349886 7.369692 3.122784 8.548019 8.939584 4.091927 3.850472 8.128972 3.417689 6.724169 7.324220 2.746103 1.762499 4.398109 4.890981 5.032079 8.950903 7.998970 9.161862 3.928268 4.776643 3.293926 0.000000 5.996798 7.311048 5.918607 5.147088 6.086255 6.479667 3.201240 7.877280 8.282502 3.990120 3.540140 7.540802 3.439754 5.882471 6.545955 3.018542 2.139837 4.192276 4.779988 4.837876 8.797525 7.826422 9.081567 3.338854 4.094345 2.554060 0.982910 0.000000 6.729888 8.126353 6.556189 6.124706 6.550221 7.821821 3.766651 8.996019 9.299678 4.088535 3.806431 8.599982 3.575811 7.172288 7.777473 3.191051 2.261719 5.190501 5.742877 5.731758 9.081657 8.151043 9.338982 3.821299 4.755167 3.332153 0.965285 1.546564 0.000000 5.575866 6.720273 5.850823 4.431643 5.795721 4.855028 3.842227 6.683406 7.107347 4.221908 3.478849 6.526453 3.949922 4.371687 5.158828 3.955373 3.369329 4.220012 4.928964 4.794455 8.591713 7.619030 8.997334 2.756675 3.141969 1.775007 2.750897 1.772508 3.160788 0.000000 6.401953 7.474528 6.749187 5.185747 6.628484 4.920302 4.776204 7.136445 7.563397 5.098559 4.280048 7.091586 4.887629 4.612205 5.496781 4.892537 4.247573 5.043794 5.696842 5.653361 9.414828 8.451033 9.860313 3.320687 3.597699 2.371799 3.351802 2.389417 3.674387 0.965056 0.000000 5.036047 6.078724 5.315737 3.792091 5.478095 4.160615 3.606790 5.945094 6.462194 4.315054 3.661608 5.781453 4.000478 3.661002 4.425026 3.955705 3.553909 3.572258 4.271511 4.146349 8.264185 7.295834 8.638778 3.118565 3.287232 2.228087 3.316202 2.406031 3.890965 0.992150 1.567359 0.000000 4.466509 5.055647 5.665466 3.620167 4.221079 3.328159 5.918669 4.190980 4.052701 4.279667 3.477399 4.396731 4.903316 2.799768 3.109341 6.006488 6.045875 5.972735 6.900912 5.829377 6.403381 5.638040 7.159796 2.710752 1.719749 3.114478 6.346103 5.583395 6.417053 4.302749 4.585052 4.164304 0.000000 4.202612 4.689857 5.379958 3.159337 4.283675 2.385674 5.707035 3.527218 3.578149 4.552442 3.807398 3.787145 5.017569 1.820354 2.211689 5.952423 6.013756 5.483032 6.366659 5.367303 6.547310 5.759603 7.237983 3.127965 2.204632 3.280163 6.347565 5.533810 6.561266 4.112187 4.385509 3.764387 0.980300 0.000000 3.971273 4.463758 5.263323 3.404328 3.559557 3.804130 5.960875 3.857496 3.551736 4.061584 3.438027 3.981842 4.794711 3.173607 3.188181 6.025979 6.210044 6.035115 6.968503 5.737696 5.515436 4.803395 6.312066 3.054334 2.140849 3.634452 6.744761 6.070230 6.803331 4.961317 5.367822 4.780885 0.980357 1.556656 0.000000 4.390028 3.364780 5.281516 5.318339 4.254922 7.286976 8.153341 4.334603 3.728541 6.832155 7.132395 3.961191 7.373373 6.662480 5.799165 8.405183 9.163980 7.757204 8.340106 6.872389 2.766826 3.156711 3.218117 7.837183 7.278567 8.400916 10.520996 10.147429 10.761916 9.489158 10.173915 8.977677 6.527844 6.467230 5.638316 0.000000 3.885196 3.084650 4.682254 4.973735 3.564647 7.409273 7.521397 4.618407 4.082143 6.112930 6.511781 4.098339 6.653400 6.689118 5.899695 7.701924 8.489678 7.292289 7.891796 6.391269 1.781892 2.237554 2.281831 7.350449 6.891199 7.944049 9.902994 9.599091 10.111749 9.086635 9.825269 8.630628 6.358099 6.367658 5.448038 0.985352 0.000000 4.289572 3.063790 5.048285 5.215043 4.457613 7.211135 8.045547 4.116692 3.686363 7.080143 7.407796 3.664195 7.503770 6.603680 5.695950 8.395721 9.182221 7.466851 7.963966 6.565538 3.173329 3.476549 3.401803 8.138447 7.593464 8.609634 10.580125 10.206969 10.902544 9.545456 10.240218 8.953789 6.858678 6.666756 6.034250 0.965443 1.545897 0.000000 4.359540 5.122985 4.626750 3.031045 5.210075 3.346719 3.724942 4.821586 5.521692 4.850676 4.405502 4.631394 4.508323 2.835610 3.429475 4.407645 4.335469 2.852517 3.454992 3.328107 7.838630 6.913763 8.141496 4.176887 4.062389 3.514696 4.606914 3.845985 5.314983 2.702540 3.151282 1.712166 4.411002 3.702922 4.870982 8.196659 7.959670 8.015314 0.000000 3.989985 4.601336 4.539115 2.587458 4.825611 2.457213 4.232454 3.943295 4.619513 4.831142 4.334480 3.860333 4.682134 1.867472 2.464395 4.868821 4.895885 3.355415 4.037894 3.581283 7.374710 6.482172 7.754499 4.040485 3.701401 3.544964 5.265596 4.467846 5.876469 3.140875 3.542727 2.220165 3.706044 2.897458 4.135523 7.497599 7.334783 7.345237 0.978556 0.000000 3.770448 4.609121 3.809003 2.601069 4.714269 3.997256 2.947705 4.831094 5.535905 4.432340 4.190357 4.449188 3.968333 3.342315 3.719204 3.738603 3.825811 1.886715 2.535021 2.371834 7.292837 6.367842 7.504355 4.297079 4.286170 3.722135 4.427962 3.826193 5.186375 3.085234 3.732977 2.180339 4.769219 4.124146 5.065603 7.834683 7.526690 7.610134 0.976538 1.565964 0.000000 3.514239 3.760080 4.845932 3.625726 2.731668 5.090629 6.302058 3.901880 3.322249 4.109435 3.902406 3.805416 4.954868 4.378373 4.022043 6.315811 6.734146 6.429717 7.325054 5.885324 3.927001 3.377466 4.807384 4.136272 3.465570 4.867636 7.623344 7.112999 7.660172 6.299249 6.861883 6.079558 2.772082 3.175633 1.794142 4.138929 3.858007 4.695922 5.977611 5.265885 5.915500 0.000000 3.707628 3.569949 5.094657 3.870942 3.179499 5.014298 6.893529 3.366108 2.621486 4.947569 4.778091 3.375475 5.723283 4.385993 3.846658 7.010392 7.475435 6.796491 7.643798 6.192308 3.919285 3.521098 4.797975 4.985301 4.241479 5.639302 8.407608 7.862953 8.509541 6.944724 7.478084 6.618013 3.252455 3.463774 2.313959 3.473293 3.404194 4.028389 6.293325 5.497607 6.243920 0.987429 0.000000 4.265550 4.535753 5.513926 4.498108 3.249744 5.945401 6.894501 4.805052 4.145407 4.406814 4.235810 4.720060 5.347566 5.268712 4.953935 6.790412 7.194196 7.198883 8.102909 6.651580 4.001340 3.592267 4.935184 4.479982 3.889369 5.320471 8.054309 7.597310 7.984764 6.884564 7.432322 6.773193 3.328407 3.912385 2.394578 4.406034 4.073865 5.104488 6.823029 6.145013 6.758567 0.965363 1.561625 0.000000 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5.118929 6.071118 4.855068 4.689859 4.383154 3.433420 4.183075 3.809976 5.553795 6.401400 2.052067 5.563835 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 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0.3086339 0.1572585 0.1418202 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= 8.27D-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= 603 597 603 603 603 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94146511801 -1471.94146512 1 1.467079322836e+03 -7.706622694414e+03 2.657962461224e+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= 7.15D+01 1.15D+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= 2.73D+00 1.48D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 2.74D-02 1.41D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 8.57D-05 6.68D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.63D-07 2.12D-05. 95 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.82D-10 6.85D-07. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.44D-13 2.30D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.65D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 841 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.632 0.573 186.223 1.455 -0.473 180.126 177.246 0.165 174.600 0.719 -0.971 168.671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27217.200S Fri Jul 19 07:20:00 2024 -24.64423 -24.64112 -24.63404 -19.16710 -19.13808 -19.13208 -19.13124 -19.12966 -19.12765 -19.12572 -19.12486 -19.12471 -19.12359 -19.12110 -19.11936 -19.11663 -19.11644 -19.11187 -6.85054 -1.19569 -1.15340 -1.14800 -1.07068 -1.03033 -1.02942 -1.02457 -1.02039 -1.01934 -1.01744 -1.01555 -1.01014 -1.00614 -1.00247 -1.00109 -0.99734 -0.99629 -0.99220 -0.57422 -0.56966 -0.56317 -0.54807 -0.54625 -0.54069 -0.53712 -0.53613 -0.53439 -0.53377 -0.53218 -0.53061 -0.52945 -0.52884 -0.52602 -0.52453 -0.52320 -0.49666 -0.49399 -0.44479 -0.43917 -0.43548 -0.43312 -0.42724 -0.42042 -0.41556 -0.41199 -0.40843 -0.40730 -0.40236 -0.39818 -0.39150 -0.38963 -0.38885 -0.38477 -0.38191 -0.37601 -0.37110 -0.36568 -0.35805 -0.33486 -0.33326 -0.33216 -0.33130 -0.32875 -0.32655 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49.89305 49.90078 49.90717 49.91546 49.92672 49.92846 49.93594 49.94215 49.94638 49.95081 49.95396 49.96190 49.97508 50.02149 66.85273 66.87260 66.89902 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 0.829435 -0.408956 -0.423857 -0.418848 -0.877363 0.346498 0.375125 -0.691963 0.388308 -0.713053 0.513614 0.294772 0.509987 -0.759751 0.411678 -0.783006 0.430357 -0.658382 0.349121 0.309404 -0.718252 0.377216 0.315990 -0.807911 0.418810 0.418879 -0.718555 0.408864 0.307708 -0.784302 0.344249 0.440811 -0.765998 0.382403 0.379053 -0.689410 0.416840 0.293914 -0.769324 0.397706 0.384622 -0.763698 0.432544 0.337346 -0.780040 0.347619 0.474727 0.420774 0.474296 -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 0.829435 -0.408956 -0.423857 -0.418848 -0.402636 -0.008884 0.784844 -0.001575 0.022476 0.000143 -0.025046 0.029778 -0.001983 0.000758 -0.004542 0.021344 0.013005 0.006191 -0.011647 0.00000 6.09305709e-01 1.12670513e+00 -4.43307189e-01 1.91631918e+02 5.72963846e-01 1.86223445e+02 1.45458263e+00 -4.72618816e-01 1.80125594e+02 -0.0008 0.0004 0.0005 4.7300 7.4311 10.6794 31.4520 33.5840 36.7899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4448 33.3858 36.7651 41.6936 45.0686 47.7478 56.2464 59.1406 59.5899 64.5756 68.7171 70.4446 79.2412 82.2560 83.0039 87.4384 94.7979 100.6969 105.1664 123.2155 143.5070 150.9040 157.0515 168.4576 173.7144 178.2654 184.3060 188.3889 190.5532 198.6286 201.5547 202.9222 215.4135 226.9623 233.9621 244.1996 244.9165 247.9835 266.1292 270.6223 272.7937 278.0871 281.2802 281.6431 285.6859 302.6128 315.9431 316.2804 321.2361 344.1754 349.1305 364.3394 377.8368 397.5696 414.0356 417.6976 429.1195 457.4887 467.1150 483.8861 498.7348 503.1300 510.9645 512.3175 522.8114 543.6457 555.2835 594.3776 604.8131 618.0707 632.3776 637.6255 645.2970 652.6868 664.3400 709.4303 725.3401 734.0052 744.6140 750.3866 770.0104 793.5766 805.7264 809.3126 837.9414 857.9411 874.7970 904.2106 920.8014 941.1662 969.6617 988.7753 1017.4941 1042.3971 1277.2841 1310.6828 1595.4764 1597.0319 1605.8422 1610.2712 1612.5125 1619.9650 1623.2044 1628.0488 1634.3876 1649.9000 1659.9452 1661.7204 1672.8525 1722.5582 1764.2905 2245.6546 2495.6659 2916.6542 3227.9005 3260.4372 3273.6595 3327.5694 3348.9636 3358.8437 3367.3908 3397.4176 3418.0094 3460.8763 3471.4506 3481.6708 3492.9352 3506.5899 3531.5698 3545.0820 3588.1007 3674.8117 3719.2947 3824.1273 3827.2790 3827.3393 3827.3634 3828.8338 3830.5912 3831.2656 3832.4145 5.7365 6.8369 6.1939 5.6350 6.7918 5.8974 6.0593 6.2612 6.6447 7.8680 6.4227 6.2691 6.5631 7.2653 7.0736 8.0356 8.1254 8.0318 6.6639 6.7885 6.2496 6.0527 5.5134 5.7369 5.1455 4.6598 4.9484 4.7959 4.6122 3.8737 3.7600 4.8217 4.8166 3.8688 3.5312 3.4152 3.2109 2.8769 2.5657 1.2251 1.3101 2.7399 1.7264 2.5269 1.5200 1.2240 1.4751 1.7891 1.5875 2.0683 2.1315 4.7824 3.4466 1.1951 1.0629 1.0761 1.1627 1.1487 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF526/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/ CONF526 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 2109.6787774322 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) -0.0565933971 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.428762 0.000000 1.426652 2.309681 0.000000 1.414716 2.294453 2.303080 0.000000 1.444298 2.386501 2.334288 2.366299 0.000000 5.140236 5.241856 6.136430 3.904121 5.800580 0.000000 3.817050 5.109361 3.138216 3.528779 4.214676 6.538772 0.000000 3.560055 2.844427 4.716709 3.145678 4.329137 3.179978 6.628222 0.000000 3.760795 3.004176 5.046698 3.557184 4.227476 3.692380 7.084442 0.978884 0.000000 3.333198 4.703749 3.545978 3.362518 2.624013 6.363217 3.001116 6.150650 6.193154 0.000000 3.679552 4.998482 4.137996 3.334201 3.076875 5.720458 3.354163 5.949226 5.995202 1.044523 0.000000 2.721117 1.911954 3.807152 2.530694 3.640341 3.715961 5.955858 0.970812 1.521516 5.602724 5.545804 0.000000 3.462719 4.889040 3.305393 3.411918 3.124104 6.544315 2.034216 6.451731 6.636937 1.034532 1.669963 5.839267 0.000000 4.211120 4.429491 5.219682 2.958824 4.861523 0.965246 5.696971 2.761553 3.279081 5.449482 4.863816 3.102635 5.634553 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5.118929 6.071118 4.855068 4.689859 4.383154 3.433420 4.183075 3.809976 5.553795 6.401400 2.052067 5.563835 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:.8437,-1.0657,.7046;2.08,-.8057,1.372;.237,-2.1972,1.3268;.0047,.0554,.9068;1.0271,-1.3495,-.6996;-.1779,3.9249,1.3923;-2.8525,-2.0131,.8076;2.3411,2.008,1.6968;2.9609,2.0336,.9395;-1.3745,-1.478,-1.7489;-1.6581,-.4894,-1.9314;2.155,1.0594,1.7859;-2.0358,-1.8559,-1.0488;-.1673,3.0023,1.1088;.7317,2.6646,1.3355;-3.0833,-2.3596,-.0812;-3.9135,-1.8895,-.3323;-2.2221,-1.2868,2.3385;-2.5144,-1.6939,3.164;-1.307,-1.5876,2.203;3.4603,-2.687,-1.0546;2.5668,-2.3089,-.9098;3.4773,-3.4967,-.5292;-2.1195,.8882,-2.2087;-1.3848,1.5242,-2.0136;-2.8275,1.1152,-1.5643;-5.3067,-.9041,-.7731;-4.9111,-.0179,-.6169;-5.4299,-.9593,-1.7289;-4.016,1.4781,-.297;-4.4833,2.3196,-.3672;-3.4685,1.5297,.5289;-.094,2.6047,-1.6616;-.1338,2.7739,-.6969;.6848,2.0226,-1.7871;5.1806,-.8318,.0654;4.5674,-1.5037,-.3134;5.12,-.9531,1.0212;-2.4515,1.5234,1.9063;-1.6014,1.9397,1.658;-2.259,.5811,2.0751;2.0116,.8357,-2.0102;2.8116,1.1496,-1.5239;2.2985,.6596,-2.915;4.0913,1.6078,-.4575;4.7709,2.2005,-.8014;1.3875,-.5632,-1.176;4.5413,.7477,-.2657;-.4457,-1.4691,-1.3484; 0.3086339 0.1572585 0.1418202 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= 8.27D-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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94146511820 -1471.94146512 1 1.467079342164e+03 -7.706622697059e+03 2.657962444541e+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. PT291.700S Fri Jul 19 07:20:20 2024 -24.64423 -24.64111 -24.63404 -19.16710 -19.13807 -19.13208 -19.13124 -19.12966 -19.12765 -19.12572 -19.12486 -19.12471 -19.12359 -19.12110 -19.11936 -19.11663 -19.11644 -19.11187 -6.85054 -1.19569 -1.15340 -1.14800 -1.07068 -1.03033 -1.02942 -1.02457 -1.02039 -1.01934 -1.01745 -1.01555 -1.01014 -1.00614 -1.00247 -1.00109 -0.99734 -0.99629 -0.99220 -0.57422 -0.56966 -0.56317 -0.54807 -0.54625 -0.54069 -0.53712 -0.53613 -0.53439 -0.53377 -0.53218 -0.53061 -0.52945 -0.52884 -0.52602 -0.52453 -0.52320 -0.49666 -0.49399 -0.44479 -0.43917 -0.43548 -0.43312 -0.42724 -0.42042 -0.41556 -0.41199 -0.40843 -0.40730 -0.40236 -0.39818 -0.39150 -0.38963 -0.38885 -0.38477 -0.38191 -0.37601 -0.37110 -0.36568 -0.35805 -0.33486 -0.33326 -0.33216 -0.33130 -0.32875 -0.32655 -0.32547 -0.32513 -0.32392 -0.32207 -0.32062 -0.31874 -0.31780 -0.31346 -0.00609 0.01005 0.02028 0.02626 0.04093 0.04910 0.06304 0.06699 0.07223 0.07909 0.08276 0.09432 0.09878 0.10705 0.11131 0.11785 0.11870 0.12280 0.12421 0.13017 0.13510 0.13897 0.14373 0.14989 0.15105 0.15362 0.15881 0.16145 0.16231 0.16550 0.17169 0.17336 0.17909 0.18245 0.18654 0.19103 0.19365 0.19505 0.19967 0.20060 0.20717 0.20970 0.21385 0.21520 0.21763 0.22115 0.22513 0.22930 0.23180 0.23496 0.24168 0.24700 0.24891 0.25170 0.25297 0.25817 0.26093 0.26255 0.26623 0.26697 0.27121 0.27633 0.28009 0.28089 0.28470 0.28869 0.28994 0.29157 0.29665 0.29766 0.30042 0.30391 0.30905 0.31049 0.31282 0.31665 0.31762 0.32360 0.32483 0.33161 0.33608 0.33757 0.34069 0.34954 0.36024 0.36357 0.37332 0.38122 0.39697 0.39773 0.41103 0.41906 0.42671 0.43450 0.44193 0.44610 0.45642 0.45878 0.46817 0.47500 0.47982 0.48317 0.48853 0.49338 0.50419 0.51137 0.51562 0.52384 0.52758 0.53757 0.54729 0.55329 0.55676 0.56442 0.56853 0.57666 0.57907 0.58758 0.59055 0.59499 0.60246 0.60631 0.61631 0.62053 0.62422 0.63027 0.63802 0.63901 0.64427 0.65026 0.65998 0.66637 0.66856 0.67394 0.67995 0.68518 0.69020 0.69407 0.69927 0.70626 0.71991 0.73207 0.75313 0.82963 0.95276 0.96360 0.96623 0.96911 0.98142 0.98497 0.99117 0.99825 1.00542 1.00868 1.01217 1.01937 1.02544 1.03059 1.03254 1.04347 1.04573 1.05076 1.05391 1.05814 1.06532 1.07171 1.07396 1.07933 1.08645 1.09173 1.09567 1.09879 1.10143 1.10309 1.10741 1.11215 1.12052 1.12248 1.12731 1.13150 1.13694 1.14070 1.14420 1.14692 1.15172 1.16101 1.17266 1.18317 1.18793 1.21395 1.22286 1.23869 1.24184 1.25668 1.26280 1.27115 1.27788 1.29506 1.29804 1.30427 1.30976 1.31618 1.32158 1.32447 1.33050 1.33515 1.34052 1.34168 1.35018 1.36192 1.36540 1.36791 1.37635 1.38334 1.38835 1.39137 1.39866 1.40620 1.41133 1.42046 1.42612 1.43300 1.43881 1.45218 1.45654 1.46915 1.47524 1.47858 1.48532 1.49544 1.49979 1.51727 1.52013 1.52336 1.53615 1.53927 1.54966 1.55689 1.55922 1.57726 1.57952 1.58840 1.59151 1.60096 1.60726 1.60988 1.62486 1.62692 1.63208 1.64946 1.65850 1.67146 1.67344 1.67586 1.68921 1.69406 1.69907 1.70251 1.72061 1.72577 1.73249 1.74521 1.75320 1.76033 1.77711 1.78002 1.78122 1.78715 1.81471 1.82197 1.82434 1.83907 1.85204 1.85584 1.89218 1.92226 1.93168 2.00892 2.02837 2.03144 2.04382 2.04925 2.05228 2.05417 2.05892 2.07450 2.09450 2.20297 2.21068 2.22458 2.23343 2.24563 2.25602 2.26139 2.27273 2.28549 2.29579 2.30604 2.31433 2.32663 2.33453 2.34580 2.35084 2.36064 2.37449 2.38806 2.40127 2.42169 2.43850 2.46378 2.47642 2.49133 2.51548 2.58624 2.59181 2.60267 2.61031 2.61566 2.62395 2.63686 2.64177 2.64777 2.67695 2.69962 2.70810 2.71097 2.72142 2.74567 2.74676 2.75717 2.76309 2.76948 2.78181 2.80009 2.80312 2.81927 2.82651 2.83838 2.84952 2.88745 2.88938 2.90722 2.94461 2.96717 3.07745 3.07913 3.08530 3.08800 3.09304 3.09701 3.09920 3.10231 3.10700 3.11210 3.11641 3.12454 3.12624 3.12805 3.13308 3.14349 3.14397 3.14708 3.15763 3.16127 3.16484 3.17162 3.17317 3.17604 3.17859 3.18218 3.19030 3.22528 3.25804 3.29531 3.29709 3.29821 3.30815 3.31228 3.31600 3.31933 3.32313 3.32919 3.33111 3.33883 3.34207 3.35022 3.35763 3.37128 3.54268 3.54552 3.68700 3.69308 3.69869 3.70347 3.71477 3.72046 3.72338 3.73531 3.74037 3.74405 3.75003 3.75870 3.77482 3.79607 3.80666 3.82343 3.84454 3.85421 3.86247 3.88154 3.89441 3.89914 3.90408 3.90664 3.91876 3.92838 3.93054 3.93479 3.94128 3.94842 3.95275 3.95635 3.96168 3.96464 3.96806 3.97007 3.99330 4.00068 4.10769 4.22934 4.24722 4.39992 4.67031 4.69718 5.00184 5.00430 5.01446 5.02558 5.02842 5.03254 5.04183 5.04504 5.04746 5.06884 5.07049 5.07749 5.09980 5.19254 5.29799 5.32764 5.38376 5.39439 5.40091 5.41288 5.42478 5.43334 5.44361 5.45431 5.47422 5.48772 5.49302 5.51107 5.54705 5.63699 5.65480 5.65997 5.66376 5.66597 5.67897 5.68314 5.68828 5.70445 5.71226 5.72365 5.74118 5.75478 5.76970 5.77330 5.79513 6.37889 6.40871 6.45073 6.46975 6.50561 6.53473 6.60734 6.67448 6.70026 14.62623 49.88086 49.89305 49.90078 49.90717 49.91546 49.92672 49.92846 49.93594 49.94215 49.94638 49.95081 49.95396 49.96189 49.97508 50.02149 66.85273 66.87260 66.89902 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 0.829434 -0.408955 -0.423856 -0.418847 -0.877366 0.346498 0.375125 -0.691963 0.388308 -0.713052 0.513614 0.294772 0.509987 -0.759750 0.411678 -0.783008 0.430358 -0.658381 0.349121 0.309403 -0.718253 0.377216 0.315991 -0.807913 0.418811 0.418880 -0.718555 0.408864 0.307708 -0.784300 0.344248 0.440811 -0.765998 0.382403 0.379053 -0.689411 0.416841 0.293914 -0.769324 0.397707 0.384622 -0.763698 0.432543 0.337346 -0.780042 0.347620 0.474728 0.420775 0.474296 -0.00000 1.5487 2.8638 -1.1268 3.4452 -112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950 5.4559 -1.5787 -3.8772 -0.5621 -2.6105 -8.5950 25.9344 51.4673 21.6097 30.3852 103.0114 -42.8174 -7.8578 -42.5368 42.9493 -26.5108 -6173.9216 -2050.9543 -1426.7632 -4.7948 360.8442 -216.1092 68.4978 -160.0777 -127.6332 -1164.2470 -1067.9261 -705.9702 -242.8163 -20.9849 154.5680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF526 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9414651 RMSD=8.806e-09 Dipole=-0.6053484,1.0298482,0.6404749 Quadrupole=2.6094342,-5.3473556,2.7379213,-5.0445526,0.8048254,3.2094533 PG=C01 [X(B1F3H30O15)] 0 -0.4070697012 -0.3190360654 -1.3743769351 0 -0.9838912161 0.6297034924 -2.2735604934 0 0.2990639143 -1.2868411147 -2.1490158599 0 0.5272137743 0.3708014302 -0.5665030338 0 -1.4035809077 -0.9971361524 -0.5786744329 0 1.4434819699 3.7424981802 1.1754129852 0 2.5105361126 -2.5362309787 -0.305971213 0 -0.651263381 3.2262050563 -1.1607687936 0 -1.5857018418 3.2164024913 -0.8693209903 0 -0.0926136026 -2.4325219402 1.1838458158 0 0.1548994669 -1.7757978622 1.9574607412 0 -0.5694203939 2.384461589 -1.637472631 0 0.7977654152 -2.7571909841 0.7690299893 0 1.1544255642 2.864603794 0.8971200231 0 0.5188289112 3.015793728 0.1576541099 0 2.1381890299 -3.242852384 0.2644015555 0 2.7209002017 -3.2639511511 1.0602399947 0 2.9806097931 -1.1180897542 -1.3241044015 0 3.642594517 -1.2765903172 -2.0091058429 0 2.1270435837 -1.0611661237 -1.7871484334 0 -3.7379168104 -1.297881836 -2.0938984099 0 -2.8866128705 -1.2776678162 -1.6068165436 0 -3.5495967362 -1.783729556 -2.906505019 0 0.5398886783 -0.8951409233 3.0817451607 0 0.141206987 0.0019116594 2.9452062951 0 1.5118169344 -0.7478362806 3.0432487836 0 3.7123736935 -3.1406338409 2.5121956568 0 3.5959218816 -2.1799783147 2.6845066466 0 3.2513666958 -3.5833665783 3.2355452817 0 3.2487671035 -0.4482192807 2.8337635149 0 3.6906527219 0.0527425647 3.530259603 0 3.2923305188 0.1111404077 2.0154842019 0 -0.5586293985 1.5501661805 2.6793643866 0 0.0533422848 2.0282366536 2.0810935549 0 -1.3320509039 1.3196294717 2.1227923878 0 -4.2413633917 1.3528088851 -2.7068459724 0 -4.051439477 0.4064243653 -2.5088482789 0 -3.6545235215 1.574214685 -3.4407932965 0 3.2696671653 1.0070550802 0.5566025163 0 2.4936771219 1.6028316235 0.5780759256 0 3.093434441 0.3486513828 -0.142734401 0 -2.6798106327 0.7585686473 1.079863251 0 -3.0030579741 1.5153419379 0.5341332204 0 -3.4569032619 0.3937181241 1.5213805162 0 -3.358820356 2.7936389999 -0.5722000989 0 -4.0306267555 3.4364980176 -0.3135329511 0 -1.8705016736 -0.3646785381 0.0188944983 0 -3.7187873872 2.3143774531 -1.3594417583 0 -0.6078746824 -1.91376613 0.4848137979 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:-.4071,-.319,-1.3744;-.9839,.6297,-2.2736;.2991,-1.2868,-2.149;.5272,.3708,-.5665;-1.4036,-.9971,-.5787;1.4435,3.7425,1.1754;2.5105,-2.5362,-.306;-.6513,3.2262,-1.1608;-1.5857,3.2164,-.8693;-.0926,-2.4325,1.1838;.1549,-1.7758,1.9575;-.5694,2.3845,-1.6375;.7978,-2.7572,.769;1.1544,2.8646,.8971;.5188,3.0158,.1577;2.1382,-3.2429,.2644;2.7209,-3.264,1.0602;2.9806,-1.1181,-1.3241;3.6426,-1.2766,-2.0091;2.127,-1.0612,-1.7871;-3.7379,-1.2979,-2.0939;-2.8866,-1.2777,-1.6068;-3.5496,-1.7837,-2.9065;.5399,-.8951,3.0817;.1412,.0019,2.9452;1.5118,-.7478,3.0432;3.7124,-3.1406,2.5122;3.5959,-2.18,2.6845;3.2514,-3.5834,3.2355;3.2488,-.4482,2.8338;3.6907,.0527,3.5303;3.2923,.1111,2.0155;-.5586,1.5502,2.6794;.0533,2.0282,2.0811;-1.3321,1.3196,2.1228;-4.2414,1.3528,-2.7068;-4.0514,.4064,-2.5088;-3.6545,1.5742,-3.4408;3.2697,1.0071,.5566;2.4937,1.6028,.5781;3.0934,.3487,-.1427;-2.6798,.7586,1.0799;-3.0031,1.5153,.5341;-3.4569,.3937,1.5214;-3.3588,2.7936,-.5722;-4.0306,3.4365,-.3135;-1.8705,-.3647,.0189;-3.7188,2.3144,-1.3594;-.6079,-1.9138,.4848; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF526/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/ CONF526 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 2109.6787774322 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) -0.0565933971 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.428762 0.000000 1.426652 2.309681 0.000000 1.414716 2.294453 2.303080 0.000000 1.444298 2.386501 2.334288 2.366299 0.000000 5.140236 5.241856 6.136430 3.904121 5.800580 0.000000 3.817050 5.109361 3.138216 3.528779 4.214676 6.538772 0.000000 3.560055 2.844427 4.716709 3.145678 4.329137 3.179978 6.628222 0.000000 3.760795 3.004176 5.046698 3.557184 4.227476 3.692380 7.084442 0.978884 0.000000 3.333198 4.703749 3.545978 3.362518 2.624013 6.363217 3.001116 6.150650 6.193154 0.000000 3.679552 4.998482 4.137996 3.334201 3.076875 5.720458 3.354163 5.949226 5.995202 1.044523 0.000000 2.721117 1.911954 3.807152 2.530694 3.640341 3.715961 5.955858 0.970812 1.521516 5.602724 5.545804 0.000000 3.462719 4.889040 3.305393 3.411918 3.124104 6.544315 2.034216 6.451731 6.636937 1.034532 1.669963 5.839267 0.000000 4.211120 4.429491 5.219682 2.958824 4.861523 0.965246 5.696971 2.761553 3.279081 5.449482 4.863816 3.102635 5.634553 0.000000 3.784904 3.723224 4.886890 2.742345 4.510149 1.555286 5.916657 1.775282 2.350313 5.577730 5.131384 2.192110 5.811965 0.986738 0.000000 4.208639 5.584382 3.610117 4.042788 4.277634 7.078678 0.981469 7.187549 7.541529 2.545289 2.992012 6.528012 1.512366 6.218452 6.465630 0.000000 4.938024 6.324575 4.480355 4.546425 4.983556 7.122878 1.562166 7.643723 8.016546 2.936395 3.099026 7.071664 2.009989 6.327688 6.715577 0.986588 0.000000 3.481004 4.435484 2.810631 2.968149 4.448755 5.677646 1.807952 5.664811 6.312357 4.178786 4.380170 4.996877 3.439865 4.912294 5.034378 2.783458 3.218271 0.000000 4.209462 5.010815 3.346472 3.807965 5.252439 6.337863 2.401857 6.279495 6.987215 5.048059 5.305363 5.593074 4.243026 5.637963 5.733875 3.361288 3.770943 0.965698 0.000000 2.672614 3.574011 1.877069 2.469810 3.732267 5.684999 2.125269 5.147125 5.737986 3.954023 4.292103 4.377861 3.343281 4.854169 4.794811 2.994785 3.648637 0.972741 1.546793 0.000000 3.545475 3.366381 4.037372 4.827917 2.799192 7.933519 6.616144 5.555675 5.148823 5.031824 5.638788 4.879277 5.558629 7.085725 6.465073 6.623678 7.451868 6.764873 7.381029 5.877745 0.000000 2.668546 2.775421 3.231501 3.931147 1.826242 7.189756 5.692574 5.047833 4.736342 4.114355 4.712006 4.333764 4.626908 6.305403 5.757100 5.710695 6.519411 5.876197 6.541589 5.021568 0.981008 0.000000 3.790543 3.578844 3.953843 5.170880 3.262347 8.493061 6.637337 6.045443 5.745287 5.394686 6.114043 5.278798 5.775530 7.629049 6.998327 6.673425 7.566059 6.752086 7.265682 5.830892 0.965320 1.544291 0.000000 4.591911 5.772898 5.250932 3.861669 4.145618 5.094927 4.248912 6.033511 6.085544 2.523018 1.479118 5.852980 2.980333 4.391574 4.883253 4.000467 3.801915 5.041660 5.974031 5.123744 6.726746 5.819781 7.305657 0.000000 4.366052 5.375453 5.257081 3.552067 3.975198 4.338211 4.756684 5.280446 5.278805 3.013889 2.033735 5.213682 3.574837 3.662823 4.122685 4.658663 4.568783 5.248202 6.199959 5.241075 6.490735 5.614796 7.145143 0.991107 0.000000 4.835433 6.032797 5.359189 3.905266 4.656181 4.863803 3.925948 6.176219 6.373226 2.978211 2.019125 6.004331 3.117603 4.217027 4.845368 3.786745 3.424185 4.622577 5.508728 4.879489 7.365632 6.422617 7.879756 0.983781 1.565345 0.000000 6.327454 7.692451 6.067464 5.652770 6.349886 7.369692 3.122784 8.548019 8.939584 4.091927 3.850472 8.128972 3.417689 6.724169 7.324220 2.746103 1.762499 4.398109 4.890981 5.032079 8.950903 7.998970 9.161862 3.928268 4.776643 3.293926 0.000000 5.996798 7.311048 5.918607 5.147088 6.086255 6.479667 3.201240 7.877280 8.282502 3.990120 3.540140 7.540802 3.439754 5.882471 6.545955 3.018542 2.139837 4.192276 4.779988 4.837876 8.797525 7.826422 9.081567 3.338854 4.094345 2.554060 0.982910 0.000000 6.729888 8.126353 6.556189 6.124706 6.550221 7.821821 3.766651 8.996019 9.299678 4.088535 3.806431 8.599982 3.575811 7.172288 7.777473 3.191051 2.261719 5.190501 5.742877 5.731758 9.081657 8.151043 9.338982 3.821299 4.755167 3.332153 0.965285 1.546564 0.000000 5.575866 6.720273 5.850823 4.431643 5.795721 4.855028 3.842227 6.683406 7.107347 4.221908 3.478849 6.526453 3.949922 4.371687 5.158828 3.955373 3.369329 4.220012 4.928964 4.794455 8.591713 7.619030 8.997334 2.756675 3.141969 1.775007 2.750897 1.772508 3.160788 0.000000 6.401953 7.474528 6.749187 5.185747 6.628484 4.920302 4.776204 7.136445 7.563397 5.098559 4.280048 7.091586 4.887629 4.612205 5.496781 4.892537 4.247573 5.043794 5.696842 5.653361 9.414828 8.451033 9.860313 3.320687 3.597699 2.371799 3.351802 2.389417 3.674387 0.965056 0.000000 5.036047 6.078724 5.315737 3.792091 5.478095 4.160615 3.606790 5.945094 6.462194 4.315054 3.661608 5.781453 4.000478 3.661002 4.425026 3.955705 3.553909 3.572258 4.271511 4.146349 8.264185 7.295834 8.638778 3.118565 3.287232 2.228087 3.316202 2.406031 3.890965 0.992150 1.567359 0.000000 4.466509 5.055647 5.665466 3.620167 4.221079 3.328159 5.918669 4.190980 4.052701 4.279667 3.477399 4.396731 4.903316 2.799768 3.109341 6.006488 6.045875 5.972735 6.900912 5.829377 6.403381 5.638040 7.159796 2.710752 1.719749 3.114478 6.346103 5.583395 6.417053 4.302749 4.585052 4.164304 0.000000 4.202612 4.689857 5.379958 3.159337 4.283675 2.385674 5.707035 3.527218 3.578149 4.552442 3.807398 3.787145 5.017569 1.820354 2.211689 5.952423 6.013756 5.483032 6.366659 5.367303 6.547310 5.759603 7.237983 3.127965 2.204632 3.280163 6.347565 5.533810 6.561266 4.112187 4.385509 3.764387 0.980300 0.000000 3.971273 4.463758 5.263323 3.404328 3.559557 3.804130 5.960875 3.857496 3.551736 4.061584 3.438027 3.981842 4.794711 3.173607 3.188181 6.025979 6.210044 6.035115 6.968503 5.737696 5.515436 4.803395 6.312066 3.054334 2.140849 3.634452 6.744761 6.070230 6.803331 4.961317 5.367822 4.780885 0.980357 1.556656 0.000000 4.390028 3.364780 5.281516 5.318339 4.254922 7.286976 8.153341 4.334603 3.728541 6.832155 7.132395 3.961191 7.373373 6.662480 5.799165 8.405183 9.163980 7.757204 8.340106 6.872389 2.766826 3.156711 3.218117 7.837183 7.278567 8.400916 10.520996 10.147429 10.761916 9.489158 10.173915 8.977677 6.527844 6.467230 5.638316 0.000000 3.885196 3.084650 4.682254 4.973735 3.564647 7.409273 7.521397 4.618407 4.082143 6.112930 6.511781 4.098339 6.653400 6.689118 5.899695 7.701924 8.489678 7.292289 7.891796 6.391269 1.781892 2.237554 2.281831 7.350449 6.891199 7.944049 9.902994 9.599091 10.111749 9.086635 9.825269 8.630628 6.358099 6.367658 5.448038 0.985352 0.000000 4.289572 3.063790 5.048285 5.215043 4.457613 7.211135 8.045547 4.116692 3.686363 7.080143 7.407796 3.664195 7.503770 6.603680 5.695950 8.395721 9.182221 7.466851 7.963966 6.565538 3.173329 3.476549 3.401803 8.138447 7.593464 8.609634 10.580125 10.206969 10.902544 9.545456 10.240218 8.953789 6.858678 6.666756 6.034250 0.965443 1.545897 0.000000 4.359540 5.122985 4.626750 3.031045 5.210075 3.346719 3.724942 4.821586 5.521692 4.850676 4.405502 4.631394 4.508323 2.835610 3.429475 4.407645 4.335469 2.852517 3.454992 3.328107 7.838630 6.913763 8.141496 4.176887 4.062389 3.514696 4.606914 3.845985 5.314983 2.702540 3.151282 1.712166 4.411002 3.702922 4.870982 8.196659 7.959670 8.015314 0.000000 3.989985 4.601336 4.539115 2.587458 4.825611 2.457213 4.232454 3.943295 4.619513 4.831142 4.334480 3.860333 4.682134 1.867472 2.464395 4.868821 4.895885 3.355415 4.037894 3.581283 7.374710 6.482172 7.754499 4.040485 3.701401 3.544964 5.265596 4.467846 5.876469 3.140875 3.542727 2.220165 3.706044 2.897458 4.135523 7.497599 7.334783 7.345237 0.978556 0.000000 3.770448 4.609121 3.809003 2.601069 4.714269 3.997256 2.947705 4.831094 5.535905 4.432340 4.190357 4.449188 3.968333 3.342315 3.719204 3.738603 3.825811 1.886715 2.535021 2.371834 7.292837 6.367842 7.504355 4.297079 4.286170 3.722135 4.427962 3.826193 5.186375 3.085234 3.732977 2.180339 4.769219 4.124146 5.065603 7.834683 7.526690 7.610134 0.976538 1.565964 0.000000 3.514239 3.760080 4.845932 3.625726 2.731668 5.090629 6.302058 3.901880 3.322249 4.109435 3.902406 3.805416 4.954868 4.378373 4.022043 6.315811 6.734146 6.429717 7.325054 5.885324 3.927001 3.377466 4.807384 4.136272 3.465570 4.867636 7.623344 7.112999 7.660172 6.299249 6.861883 6.079558 2.772082 3.175633 1.794142 4.138929 3.858007 4.695922 5.977611 5.265885 5.915500 0.000000 3.707628 3.569949 5.094657 3.870942 3.179499 5.014298 6.893529 3.366108 2.621486 4.947569 4.778091 3.375475 5.723283 4.385993 3.846658 7.010392 7.475435 6.796491 7.643798 6.192308 3.919285 3.521098 4.797975 4.985301 4.241479 5.639302 8.407608 7.862953 8.509541 6.944724 7.478084 6.618013 3.252455 3.463774 2.313959 3.473293 3.404194 4.028389 6.293325 5.497607 6.243920 0.987429 0.000000 4.265550 4.535753 5.513926 4.498108 3.249744 5.945401 6.894501 4.805052 4.145407 4.406814 4.235810 4.720060 5.347566 5.268712 4.953935 6.790412 7.194196 7.198883 8.102909 6.651580 4.001340 3.592267 4.935184 4.479982 3.889369 5.320471 8.054309 7.597310 7.984764 6.884564 7.432322 6.773193 3.328407 3.912385 2.394578 4.406034 4.073865 5.104488 6.823029 6.145013 6.758567 0.965363 1.561625 0.000000 4.364065 3.635592 5.702349 4.579458 4.265323 5.197749 7.932700 2.804352 1.846878 6.408164 6.294852 3.013799 7.063131 4.746928 3.951987 8.207085 8.736261 7.487013 8.225040 6.813980 4.381760 4.227168 5.141758 6.492946 5.693512 7.024004 9.732979 9.149396 9.942821 8.109898 8.604520 7.624285 4.467658 4.389608 3.680147 2.722423 3.151051 3.131016 6.957221 6.082178 6.913320 2.707744 1.727595 3.186271 0.000000 5.325372 4.582838 6.665220 5.498763 5.160308 5.681238 8.857785 3.490291 2.516943 7.224644 7.060033 3.852213 7.927616 5.355139 4.593099 9.110544 9.610743 8.421577 9.163323 7.766430 5.066531 5.020429 5.848561 7.154063 6.310306 7.713321 10.545021 9.934651 10.719230 8.830973 9.265134 8.373054 4.956859 4.939255 4.207033 3.180270 3.741816 3.659141 7.742972 6.835484 7.766352 3.307199 2.337793 3.599247 0.965143 0.000000 2.021119 2.651457 3.202692 2.575395 0.987475 5.402677 4.900476 3.971472 3.700565 2.965464 3.138717 3.463255 3.661484 4.511067 4.141950 4.941028 5.529119 5.089652 5.944628 4.441537 2.970185 2.123433 3.659375 3.933500 3.569967 4.553417 6.714981 6.346857 6.851301 5.842720 6.590172 5.555863 3.530685 3.698633 2.748310 4.000051 3.426452 4.348733 5.347160 4.819734 5.017532 1.744225 2.254469 2.312855 3.541109 4.384700 0.000000 4.231142 3.339670 5.453011 4.736535 4.115325 5.925710 7.965091 3.206338 2.367260 6.492342 6.537341 3.162392 7.116913 5.398428 4.555322 8.235523 8.856759 7.527616 8.216268 6.763946 3.686219 3.695470 4.383664 6.939847 6.227122 7.491332 9.998444 9.489875 10.221562 8.588465 9.161003 8.087036 5.184841 5.113523 4.337279 1.735857 2.252127 2.209976 7.363343 6.546372 7.193804 3.074121 2.176316 3.472269 0.989453 1.565351 3.534588 0.000000 2.457657 3.770843 2.855281 2.759156 1.613805 6.056263 3.276780 5.397141 5.395225 1.011557 1.664196 4.793781 1.663721 5.109649 5.067253 3.058744 3.637974 4.096646 4.969116 3.656298 4.101979 3.157877 4.491290 3.016457 3.206942 3.521090 4.927477 4.751991 5.024722 4.747534 5.623098 4.653472 4.100891 4.304033 3.696248 5.836047 5.118929 6.071118 4.855068 4.689859 4.383154 3.433420 4.183075 3.809976 5.553795 6.401400 2.052067 5.563835 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:.8437,-1.0657,.7046;2.08,-.8057,1.372;.237,-2.1972,1.3268;.0047,.0554,.9068;1.0271,-1.3495,-.6996;-.1779,3.9249,1.3923;-2.8525,-2.0131,.8076;2.3411,2.008,1.6968;2.9609,2.0336,.9395;-1.3745,-1.478,-1.7489;-1.6581,-.4894,-1.9314;2.155,1.0594,1.7859;-2.0358,-1.8559,-1.0488;-.1673,3.0023,1.1088;.7317,2.6646,1.3355;-3.0833,-2.3596,-.0812;-3.9135,-1.8895,-.3323;-2.2221,-1.2868,2.3385;-2.5144,-1.6939,3.164;-1.307,-1.5876,2.203;3.4603,-2.687,-1.0546;2.5668,-2.3089,-.9098;3.4773,-3.4967,-.5292;-2.1195,.8882,-2.2087;-1.3848,1.5242,-2.0136;-2.8275,1.1152,-1.5643;-5.3067,-.9041,-.7731;-4.9111,-.0179,-.6169;-5.4299,-.9593,-1.7289;-4.016,1.4781,-.297;-4.4833,2.3196,-.3672;-3.4685,1.5297,.5289;-.094,2.6047,-1.6616;-.1338,2.7739,-.6969;.6848,2.0226,-1.7871;5.1806,-.8318,.0654;4.5674,-1.5037,-.3134;5.12,-.9531,1.0212;-2.4515,1.5234,1.9063;-1.6014,1.9397,1.658;-2.259,.5811,2.0751;2.0116,.8357,-2.0102;2.8116,1.1496,-1.5239;2.2985,.6596,-2.915;4.0913,1.6078,-.4575;4.7709,2.2005,-.8014;1.3875,-.5632,-1.176;4.5413,.7477,-.2657;-.4457,-1.4691,-1.3484; 0.3086339 0.1572585 0.1418202 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= 8.27D-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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94146511820 -1471.94146512 1 1.467079342164e+03 -7.706622697059e+03 2.657962444541e+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. PT30787.300S Fri Jul 19 07:54:40 2024 -24.64423 -24.64111 -24.63404 -19.16710 -19.13807 -19.13208 -19.13124 -19.12966 -19.12765 -19.12572 -19.12486 -19.12471 -19.12359 -19.12110 -19.11936 -19.11663 -19.11644 -19.11187 -6.85054 -1.19569 -1.15340 -1.14800 -1.07068 -1.03033 -1.02942 -1.02457 -1.02039 -1.01934 -1.01745 -1.01555 -1.01014 -1.00614 -1.00247 -1.00109 -0.99734 -0.99629 -0.99220 -0.57422 -0.56966 -0.56317 -0.54807 -0.54625 -0.54069 -0.53712 -0.53613 -0.53439 -0.53377 -0.53218 -0.53061 -0.52945 -0.52884 -0.52602 -0.52453 -0.52320 -0.49666 -0.49399 -0.44479 -0.43917 -0.43548 -0.43312 -0.42724 -0.42042 -0.41556 -0.41199 -0.40843 -0.40730 -0.40236 -0.39818 -0.39150 -0.38963 -0.38885 -0.38477 -0.38191 -0.37601 -0.37110 -0.36568 -0.35805 -0.33486 -0.33326 -0.33216 -0.33130 -0.32875 -0.32655 -0.32547 -0.32513 -0.32392 -0.32207 -0.32062 -0.31874 -0.31780 -0.31346 -0.00609 0.01005 0.02028 0.02626 0.04093 0.04910 0.06304 0.06699 0.07223 0.07909 0.08276 0.09432 0.09878 0.10705 0.11131 0.11785 0.11870 0.12280 0.12421 0.13017 0.13510 0.13897 0.14373 0.14989 0.15105 0.15362 0.15881 0.16145 0.16231 0.16550 0.17169 0.17336 0.17909 0.18245 0.18654 0.19103 0.19365 0.19505 0.19967 0.20060 0.20717 0.20970 0.21385 0.21520 0.21763 0.22115 0.22513 0.22930 0.23180 0.23496 0.24168 0.24700 0.24891 0.25170 0.25297 0.25817 0.26093 0.26255 0.26623 0.26697 0.27121 0.27633 0.28009 0.28089 0.28470 0.28869 0.28994 0.29157 0.29665 0.29766 0.30042 0.30391 0.30905 0.31049 0.31282 0.31665 0.31762 0.32360 0.32483 0.33161 0.33608 0.33757 0.34069 0.34954 0.36024 0.36357 0.37332 0.38122 0.39697 0.39773 0.41103 0.41906 0.42671 0.43450 0.44193 0.44610 0.45642 0.45878 0.46817 0.47500 0.47982 0.48317 0.48853 0.49338 0.50419 0.51137 0.51562 0.52384 0.52758 0.53757 0.54729 0.55329 0.55676 0.56442 0.56853 0.57666 0.57907 0.58758 0.59055 0.59499 0.60246 0.60631 0.61631 0.62053 0.62422 0.63027 0.63802 0.63901 0.64427 0.65026 0.65998 0.66637 0.66856 0.67394 0.67995 0.68518 0.69020 0.69407 0.69927 0.70626 0.71991 0.73207 0.75313 0.82963 0.95276 0.96360 0.96623 0.96911 0.98142 0.98497 0.99117 0.99825 1.00542 1.00868 1.01217 1.01937 1.02544 1.03059 1.03254 1.04347 1.04573 1.05076 1.05391 1.05814 1.06532 1.07171 1.07396 1.07933 1.08645 1.09173 1.09567 1.09879 1.10143 1.10309 1.10741 1.11215 1.12052 1.12248 1.12731 1.13150 1.13694 1.14070 1.14420 1.14692 1.15172 1.16101 1.17266 1.18317 1.18793 1.21395 1.22286 1.23869 1.24184 1.25668 1.26280 1.27115 1.27788 1.29506 1.29804 1.30427 1.30976 1.31618 1.32158 1.32447 1.33050 1.33515 1.34052 1.34168 1.35018 1.36192 1.36540 1.36791 1.37635 1.38334 1.38835 1.39137 1.39866 1.40620 1.41133 1.42046 1.42612 1.43300 1.43881 1.45218 1.45654 1.46915 1.47524 1.47858 1.48532 1.49544 1.49979 1.51727 1.52013 1.52336 1.53615 1.53927 1.54966 1.55689 1.55922 1.57726 1.57952 1.58840 1.59151 1.60096 1.60726 1.60988 1.62486 1.62692 1.63208 1.64946 1.65850 1.67146 1.67344 1.67586 1.68921 1.69406 1.69907 1.70251 1.72061 1.72577 1.73249 1.74521 1.75320 1.76033 1.77711 1.78002 1.78122 1.78715 1.81471 1.82197 1.82434 1.83907 1.85204 1.85584 1.89218 1.92226 1.93168 2.00892 2.02837 2.03144 2.04382 2.04925 2.05228 2.05417 2.05892 2.07450 2.09450 2.20297 2.21068 2.22458 2.23343 2.24563 2.25602 2.26139 2.27273 2.28549 2.29579 2.30604 2.31433 2.32663 2.33453 2.34580 2.35084 2.36064 2.37449 2.38806 2.40127 2.42169 2.43850 2.46378 2.47642 2.49133 2.51548 2.58624 2.59181 2.60267 2.61031 2.61566 2.62395 2.63686 2.64177 2.64777 2.67695 2.69962 2.70810 2.71097 2.72142 2.74567 2.74676 2.75717 2.76309 2.76948 2.78181 2.80009 2.80312 2.81927 2.82651 2.83838 2.84952 2.88745 2.88938 2.90722 2.94461 2.96717 3.07745 3.07913 3.08530 3.08800 3.09304 3.09701 3.09920 3.10231 3.10700 3.11210 3.11641 3.12454 3.12624 3.12805 3.13308 3.14349 3.14397 3.14708 3.15763 3.16127 3.16484 3.17162 3.17317 3.17604 3.17859 3.18218 3.19030 3.22528 3.25804 3.29531 3.29709 3.29821 3.30815 3.31228 3.31600 3.31933 3.32313 3.32919 3.33111 3.33883 3.34207 3.35022 3.35763 3.37128 3.54268 3.54552 3.68700 3.69308 3.69869 3.70347 3.71477 3.72046 3.72338 3.73531 3.74037 3.74405 3.75003 3.75870 3.77482 3.79607 3.80666 3.82343 3.84454 3.85421 3.86247 3.88154 3.89441 3.89914 3.90408 3.90664 3.91876 3.92838 3.93054 3.93479 3.94128 3.94842 3.95275 3.95635 3.96168 3.96464 3.96806 3.97007 3.99330 4.00068 4.10769 4.22934 4.24722 4.39992 4.67031 4.69718 5.00184 5.00430 5.01446 5.02558 5.02842 5.03254 5.04183 5.04504 5.04746 5.06884 5.07049 5.07749 5.09980 5.19254 5.29799 5.32764 5.38376 5.39439 5.40091 5.41288 5.42478 5.43334 5.44361 5.45431 5.47422 5.48772 5.49302 5.51107 5.54705 5.63699 5.65480 5.65997 5.66376 5.66597 5.67897 5.68314 5.68828 5.70445 5.71226 5.72365 5.74118 5.75478 5.76970 5.77330 5.79513 6.37889 6.40871 6.45073 6.46975 6.50561 6.53473 6.60734 6.67448 6.70026 14.62623 49.88086 49.89305 49.90078 49.90717 49.91546 49.92672 49.92846 49.93594 49.94215 49.94638 49.95081 49.95396 49.96189 49.97508 50.02149 66.85273 66.87260 66.89902 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 0.829434 -0.408955 -0.423856 -0.418847 -0.877366 0.346498 0.375125 -0.691963 0.388308 -0.713052 0.513614 0.294772 0.509987 -0.759750 0.411678 -0.783008 0.430358 -0.658381 0.349121 0.309403 -0.718253 0.377216 0.315991 -0.807913 0.418811 0.418880 -0.718555 0.408864 0.307708 -0.784300 0.344248 0.440811 -0.765998 0.382403 0.379053 -0.689411 0.416841 0.293914 -0.769324 0.397707 0.384622 -0.763698 0.432543 0.337346 -0.780042 0.347620 0.474728 0.420775 0.474296 -0.00000 1.5487 2.8638 -1.1268 3.4452 -112.0161 -119.0507 -121.3491 -0.5621 -2.6105 -8.5950 5.4559 -1.5787 -3.8772 -0.5621 -2.6105 -8.5950 25.9344 51.4673 21.6097 30.3852 103.0114 -42.8174 -7.8578 -42.5368 42.9493 -26.5108 -6173.9216 -2050.9543 -1426.7632 -4.7948 360.8442 -216.1092 68.4978 -160.0777 -127.6332 -1164.2470 -1067.9261 -705.9702 -242.8163 -20.9849 154.5680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF526 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9414651 RMSD=8.806e-09 Dipole=-0.6053484,1.0298482,0.6404749 Quadrupole=2.6094342,-5.3473556,2.7379213,-5.0445526,0.8048254,3.2094533 PG=C01 [X(B1F3H30O15)] 0 -0.4070697012 -0.3190360654 -1.3743769351 0 -0.9838912161 0.6297034924 -2.2735604934 0 0.2990639143 -1.2868411147 -2.1490158599 0 0.5272137743 0.3708014302 -0.5665030338 0 -1.4035809077 -0.9971361524 -0.5786744329 0 1.4434819699 3.7424981802 1.1754129852 0 2.5105361126 -2.5362309787 -0.305971213 0 -0.651263381 3.2262050563 -1.1607687936 0 -1.5857018418 3.2164024913 -0.8693209903 0 -0.0926136026 -2.4325219402 1.1838458158 0 0.1548994669 -1.7757978622 1.9574607412 0 -0.5694203939 2.384461589 -1.637472631 0 0.7977654152 -2.7571909841 0.7690299893 0 1.1544255642 2.864603794 0.8971200231 0 0.5188289112 3.015793728 0.1576541099 0 2.1381890299 -3.242852384 0.2644015555 0 2.7209002017 -3.2639511511 1.0602399947 0 2.9806097931 -1.1180897542 -1.3241044015 0 3.642594517 -1.2765903172 -2.0091058429 0 2.1270435837 -1.0611661237 -1.7871484334 0 -3.7379168104 -1.297881836 -2.0938984099 0 -2.8866128705 -1.2776678162 -1.6068165436 0 -3.5495967362 -1.783729556 -2.906505019 0 0.5398886783 -0.8951409233 3.0817451607 0 0.141206987 0.0019116594 2.9452062951 0 1.5118169344 -0.7478362806 3.0432487836 0 3.7123736935 -3.1406338409 2.5121956568 0 3.5959218816 -2.1799783147 2.6845066466 0 3.2513666958 -3.5833665783 3.2355452817 0 3.2487671035 -0.4482192807 2.8337635149 0 3.6906527219 0.0527425647 3.530259603 0 3.2923305188 0.1111404077 2.0154842019 0 -0.5586293985 1.5501661805 2.6793643866 0 0.0533422848 2.0282366536 2.0810935549 0 -1.3320509039 1.3196294717 2.1227923878 0 -4.2413633917 1.3528088851 -2.7068459724 0 -4.051439477 0.4064243653 -2.5088482789 0 -3.6545235215 1.574214685 -3.4407932965 0 3.2696671653 1.0070550802 0.5566025163 0 2.4936771219 1.6028316235 0.5780759256 0 3.093434441 0.3486513828 -0.142734401 0 -2.6798106327 0.7585686473 1.079863251 0 -3.0030579741 1.5153419379 0.5341332204 0 -3.4569032619 0.3937181241 1.5213805162 0 -3.358820356 2.7936389999 -0.5722000989 0 -4.0306267555 3.4364980176 -0.3135329511 0 -1.8705016736 -0.3646785381 0.0188944983 0 -3.7187873872 2.3143774531 -1.3594417583 0 -0.6078746824 -1.91376613 0.4848137979 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:-.4071,-.319,-1.3744;-.9839,.6297,-2.2736;.2991,-1.2868,-2.149;.5272,.3708,-.5665;-1.4036,-.9971,-.5787;1.4435,3.7425,1.1754;2.5105,-2.5362,-.306;-.6513,3.2262,-1.1608;-1.5857,3.2164,-.8693;-.0926,-2.4325,1.1838;.1549,-1.7758,1.9575;-.5694,2.3845,-1.6375;.7978,-2.7572,.769;1.1544,2.8646,.8971;.5188,3.0158,.1577;2.1382,-3.2429,.2644;2.7209,-3.264,1.0602;2.9806,-1.1181,-1.3241;3.6426,-1.2766,-2.0091;2.127,-1.0612,-1.7871;-3.7379,-1.2979,-2.0939;-2.8866,-1.2777,-1.6068;-3.5496,-1.7837,-2.9065;.5399,-.8951,3.0817;.1412,.0019,2.9452;1.5118,-.7478,3.0432;3.7124,-3.1406,2.5122;3.5959,-2.18,2.6845;3.2514,-3.5834,3.2355;3.2488,-.4482,2.8338;3.6907,.0527,3.5303;3.2923,.1111,2.0155;-.5586,1.5502,2.6794;.0533,2.0282,2.0811;-1.3321,1.3196,2.1228;-4.2414,1.3528,-2.7068;-4.0514,.4064,-2.5088;-3.6545,1.5742,-3.4408;3.2697,1.0071,.5566;2.4937,1.6028,.5781;3.0934,.3487,-.1427;-2.6798,.7586,1.0799;-3.0031,1.5153,.5341;-3.4569,.3937,1.5214;-3.3588,2.7936,-.5722;-4.0306,3.4365,-.3135;-1.8705,-.3647,.0189;-3.7188,2.3144,-1.3594;-.6079,-1.9138,.4848; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF526/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/ CONF526 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 2109.6787774322 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) -0.0565933971 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.428762 0.000000 1.426652 2.309681 0.000000 1.414716 2.294453 2.303080 0.000000 1.444298 2.386501 2.334288 2.366299 0.000000 5.140236 5.241856 6.136430 3.904121 5.800580 0.000000 3.817050 5.109361 3.138216 3.528779 4.214676 6.538772 0.000000 3.560055 2.844427 4.716709 3.145678 4.329137 3.179978 6.628222 0.000000 3.760795 3.004176 5.046698 3.557184 4.227476 3.692380 7.084442 0.978884 0.000000 3.333198 4.703749 3.545978 3.362518 2.624013 6.363217 3.001116 6.150650 6.193154 0.000000 3.679552 4.998482 4.137996 3.334201 3.076875 5.720458 3.354163 5.949226 5.995202 1.044523 0.000000 2.721117 1.911954 3.807152 2.530694 3.640341 3.715961 5.955858 0.970812 1.521516 5.602724 5.545804 0.000000 3.462719 4.889040 3.305393 3.411918 3.124104 6.544315 2.034216 6.451731 6.636937 1.034532 1.669963 5.839267 0.000000 4.211120 4.429491 5.219682 2.958824 4.861523 0.965246 5.696971 2.761553 3.279081 5.449482 4.863816 3.102635 5.634553 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5.850823 4.431643 5.795721 4.855028 3.842227 6.683406 7.107347 4.221908 3.478849 6.526453 3.949922 4.371687 5.158828 3.955373 3.369329 4.220012 4.928964 4.794455 8.591713 7.619030 8.997334 2.756675 3.141969 1.775007 2.750897 1.772508 3.160788 0.000000 6.401953 7.474528 6.749187 5.185747 6.628484 4.920302 4.776204 7.136445 7.563397 5.098559 4.280048 7.091586 4.887629 4.612205 5.496781 4.892537 4.247573 5.043794 5.696842 5.653361 9.414828 8.451033 9.860313 3.320687 3.597699 2.371799 3.351802 2.389417 3.674387 0.965056 0.000000 5.036047 6.078724 5.315737 3.792091 5.478095 4.160615 3.606790 5.945094 6.462194 4.315054 3.661608 5.781453 4.000478 3.661002 4.425026 3.955705 3.553909 3.572258 4.271511 4.146349 8.264185 7.295834 8.638778 3.118565 3.287232 2.228087 3.316202 2.406031 3.890965 0.992150 1.567359 0.000000 4.466509 5.055647 5.665466 3.620167 4.221079 3.328159 5.918669 4.190980 4.052701 4.279667 3.477399 4.396731 4.903316 2.799768 3.109341 6.006488 6.045875 5.972735 6.900912 5.829377 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5.118929 6.071118 4.855068 4.689859 4.383154 3.433420 4.183075 3.809976 5.553795 6.401400 2.052067 5.563835 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:.8437,-1.0657,.7046;2.08,-.8057,1.372;.237,-2.1972,1.3268;.0047,.0554,.9068;1.0271,-1.3495,-.6996;-.1779,3.9249,1.3923;-2.8525,-2.0131,.8076;2.3411,2.008,1.6968;2.9609,2.0336,.9395;-1.3745,-1.478,-1.7489;-1.6581,-.4894,-1.9314;2.155,1.0594,1.7859;-2.0358,-1.8559,-1.0488;-.1673,3.0023,1.1088;.7317,2.6646,1.3355;-3.0833,-2.3596,-.0812;-3.9135,-1.8895,-.3323;-2.2221,-1.2868,2.3385;-2.5144,-1.6939,3.164;-1.307,-1.5876,2.203;3.4603,-2.687,-1.0546;2.5668,-2.3089,-.9098;3.4773,-3.4967,-.5292;-2.1195,.8882,-2.2087;-1.3848,1.5242,-2.0136;-2.8275,1.1152,-1.5643;-5.3067,-.9041,-.7731;-4.9111,-.0179,-.6169;-5.4299,-.9593,-1.7289;-4.016,1.4781,-.297;-4.4833,2.3196,-.3672;-3.4685,1.5297,.5289;-.094,2.6047,-1.6616;-.1338,2.7739,-.6969;.6848,2.0226,-1.7871;5.1806,-.8318,.0654;4.5674,-1.5037,-.3134;5.12,-.9531,1.0212;-2.4515,1.5234,1.9063;-1.6014,1.9397,1.658;-2.259,.5811,2.0751;2.0116,.8357,-2.0102;2.8116,1.1496,-1.5239;2.2985,.6596,-2.915;4.0913,1.6078,-.4575;4.7709,2.2005,-.8014;1.3875,-.5632,-1.176;4.5413,.7477,-.2657;-.4457,-1.4691,-1.3484; 0.3086339 0.1572585 0.1418202 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= 2.08D-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= 1079 1070 1076 1079 1079 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95315652702 -1472.00224583018 -0.049089303162 -1472.00244862734 -0.000202797161 -1472.00262121130 -0.000172583959 -1472.00263316256 -0.000011951262 -1472.00263423969 -0.000001077127 -1472.00263427425 -0.000000034558 -1472.00263428928 -0.000000015031 -1472.00263428925 0.000000000025 -1472.00263428935 -0.000000000095 -1472.00263429 10 1.466916563174e+03 -7.707090759622e+03 2.658532116923e+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. PT6967.800S Fri Jul 19 08:01:59 2024 -24.64224 -24.63899 -24.63177 -19.16657 -19.13768 -19.13172 -19.13095 -19.12936 -19.12741 -19.12549 -19.12460 -19.12458 -19.12335 -19.12091 -19.11914 -19.11661 -19.11440 -19.11180 -6.84047 -1.19173 -1.15031 -1.14474 -1.06961 -1.02940 -1.02839 -1.02367 -1.01942 -1.01836 -1.01632 -1.01449 -1.00910 -1.00504 -1.00138 -1.00005 -0.99604 -0.99447 -0.99121 -0.57151 -0.56800 -0.56205 -0.54674 -0.54526 -0.53970 -0.53608 -0.53510 -0.53336 -0.53252 -0.53120 -0.52940 -0.52830 -0.52784 -0.52439 -0.52251 -0.52171 -0.49375 -0.49095 -0.44387 -0.43897 -0.43532 -0.43308 -0.42683 -0.41984 -0.41449 -0.41119 -0.40807 -0.40728 -0.40241 -0.39809 -0.39138 -0.38949 -0.38850 -0.38430 -0.38127 -0.37577 -0.37080 -0.36499 -0.35708 -0.33497 -0.33342 -0.33230 -0.33152 -0.32885 -0.32659 -0.32567 -0.32530 -0.32398 -0.32231 -0.32018 -0.31877 -0.31803 -0.31365 -0.00648 0.00947 0.01956 0.02544 0.03968 0.04717 0.06143 0.06546 0.07032 0.07756 0.08104 0.09250 0.09738 0.10569 0.11001 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0.64436 0.64854 0.65186 0.65749 0.66484 0.66698 0.67323 0.67435 0.67891 0.68641 0.69973 0.71041 0.71133 0.72106 0.72237 0.72777 0.73230 0.74080 0.74377 0.75614 0.75655 0.76282 0.76914 0.77351 0.78112 0.79054 0.79455 0.80327 0.81372 0.81717 0.82498 0.82915 0.83656 0.83988 0.84138 0.84808 0.85054 0.85668 0.86187 0.86859 0.87215 0.87608 0.88203 0.88753 0.89097 0.89309 0.90002 0.90217 0.90762 0.91143 0.91332 0.91771 0.92119 0.92817 0.93375 0.93800 0.94188 0.94610 0.95108 0.95623 0.95826 0.96429 0.96887 0.97226 0.97621 0.98045 0.98555 0.99019 0.99446 0.99663 1.00332 1.00549 1.01023 1.01322 1.02020 1.02407 1.02852 1.03225 1.03503 1.04411 1.04999 1.05249 1.05473 1.05741 1.05810 1.06452 1.06599 1.07001 1.07775 1.08213 1.08446 1.08613 1.08921 1.09383 1.09977 1.10276 1.10412 1.10730 1.11561 1.12184 1.12417 1.13104 1.13405 1.13622 1.14570 1.14655 1.15016 1.15644 1.15959 1.16302 1.16562 1.17669 1.18063 1.18993 1.19409 1.19894 1.20451 1.21041 1.21468 1.21762 1.22563 1.22651 1.23252 1.24357 1.24943 1.25361 1.25869 1.26802 1.26896 1.27471 1.27921 1.29155 1.29344 1.29779 1.30133 1.31029 1.31250 1.31874 1.32700 1.33782 1.33988 1.34474 1.34598 1.35190 1.35641 1.36571 1.37674 1.38203 1.38580 1.39265 1.39586 1.39816 1.40612 1.41381 1.41575 1.42284 1.42546 1.43033 1.43772 1.44196 1.44463 1.45359 1.46053 1.46829 1.47373 1.47750 1.48432 1.49023 1.49770 1.49998 1.50843 1.51172 1.52052 1.52808 1.53329 1.53645 1.55024 1.55173 1.55441 1.56139 1.56307 1.57179 1.57658 1.58443 1.58955 1.59981 1.60153 1.60583 1.61158 1.61400 1.62111 1.63487 1.63902 1.64478 1.64812 1.65752 1.66277 1.66682 1.67545 1.69404 1.69803 1.69956 1.71346 1.72249 1.73199 1.73854 1.74350 1.76091 1.76187 1.77057 1.77919 1.79195 1.79924 1.80957 1.81530 1.81940 1.82934 1.84038 1.85925 1.87083 1.88371 1.90145 1.90941 1.92023 1.92760 1.95341 1.96557 1.97578 1.98072 2.00361 2.00898 2.01665 2.03431 2.05799 2.07586 2.08901 2.10227 2.12137 2.13957 2.14502 2.15958 2.17833 2.18566 2.19600 2.20830 2.21257 2.22153 2.24013 2.25050 2.26043 2.26841 2.28100 2.28603 2.29246 2.30421 2.30949 2.32315 2.32944 2.34779 2.35762 2.35892 2.36481 2.37960 2.39390 2.42266 2.46724 2.56832 2.58021 2.64056 2.69246 2.69950 2.72295 2.73796 2.74925 2.75204 2.75796 2.78027 2.79029 2.80121 2.80587 2.80931 2.81866 2.82496 2.83228 2.84504 2.85188 2.85286 2.86514 2.87173 2.87670 2.89417 2.91002 2.92628 2.92949 2.94363 2.95271 2.97136 2.99128 2.99640 3.01112 3.02942 3.04271 3.07316 3.14422 3.15313 3.16539 3.17124 3.17649 3.18235 3.18734 3.19312 3.21831 3.22632 3.23451 3.24184 3.24822 3.25470 3.26630 3.26669 3.27941 3.28535 3.29170 3.29847 3.30612 3.31646 3.32304 3.33049 3.34498 3.34975 3.35158 3.36020 3.36409 3.37547 3.38862 3.39337 3.39553 3.40272 3.40981 3.41413 3.41678 3.43133 3.43401 3.44002 3.44318 3.44819 3.45707 3.45968 3.46768 3.47339 3.47892 3.48332 3.48875 3.49207 3.49886 3.50637 3.51482 3.52147 3.52547 3.53298 3.53713 3.54047 3.54959 3.55978 3.56576 3.57145 3.57623 3.57780 3.59454 3.59986 3.60809 3.61583 3.63206 3.64092 3.65909 3.66552 3.67797 3.68320 3.72756 3.78865 3.80063 3.80244 3.82475 3.83609 3.84763 3.85010 3.86544 3.88024 3.88647 3.92633 3.94980 3.96630 3.98306 4.01330 4.02004 4.02545 4.03274 4.04487 4.04624 4.05239 4.05851 4.06189 4.06570 4.06996 4.07960 4.10249 4.11851 4.12647 4.14188 4.14886 4.15513 4.16319 4.16896 4.17369 4.18394 4.18813 4.21726 4.21884 4.22634 4.25111 4.25641 4.26316 4.27416 4.28300 4.30312 4.31717 4.32489 4.32814 4.36006 4.36455 4.37045 4.37397 4.38310 4.38439 4.39606 4.41011 4.41569 4.42483 4.42985 4.44852 4.47041 4.49654 4.62756 4.63321 4.64158 4.64599 4.64660 4.65578 4.65778 4.66410 4.67219 4.70371 4.71007 4.71832 4.73264 4.73557 4.74655 4.75679 4.76811 4.77012 4.79056 4.79902 4.80673 4.80929 4.82336 4.82983 4.84680 4.85206 4.86017 4.86108 4.86866 4.87578 4.88259 4.89030 4.90122 4.90505 4.91577 4.92228 4.93247 4.93756 4.94193 4.95943 4.97907 4.98410 5.02426 5.03385 5.04233 5.05038 5.05591 5.06567 5.07498 5.07608 5.08169 5.08825 5.08912 5.11330 5.13529 5.14843 5.15538 5.15684 5.15992 5.17540 5.18383 5.18916 5.19351 5.20815 5.21240 5.22800 5.23320 5.23846 5.24344 5.24785 5.26248 5.26734 5.27693 5.28209 5.28572 5.28865 5.29468 5.30150 5.30513 5.31187 5.31711 5.32436 5.32818 5.33403 5.34252 5.34854 5.36220 5.37120 5.37367 5.38155 5.38386 5.38550 5.39142 5.39598 5.40371 5.41765 5.42107 5.42261 5.42928 5.43181 5.43944 5.44620 5.45106 5.45338 5.45497 5.46248 5.46978 5.47715 5.48219 5.48740 5.49120 5.49200 5.49846 5.51520 5.53401 5.53904 5.55483 5.55859 5.56562 5.56946 5.57707 5.57847 5.58146 5.58609 5.58718 5.59113 5.59578 5.59650 5.59817 5.60363 5.60630 5.60751 5.62051 5.62404 5.63511 5.63774 5.65315 5.65475 5.67456 5.68404 5.68709 5.69257 5.70600 5.70940 5.72921 5.73028 5.73282 5.75287 5.76270 5.76991 5.77678 5.78626 5.80067 5.81845 5.82307 5.85943 5.87284 5.87899 5.90628 5.91952 5.93239 5.94032 5.94723 5.95615 5.96346 5.97869 6.00529 6.01781 6.03977 6.16906 6.46618 6.53923 6.57645 6.58986 6.62177 6.62862 6.66250 6.66481 6.66794 6.70334 6.71551 6.72900 6.73574 6.75557 6.77861 6.80848 6.82057 6.86424 6.89442 6.94198 6.94704 6.95270 6.95931 6.96236 6.97515 6.97918 6.98585 6.99750 7.00006 7.01267 7.01393 7.01937 7.02381 7.02826 7.03220 7.03434 7.05073 7.05445 7.06415 7.07476 7.08342 7.08550 7.09999 7.10678 7.11946 7.12350 7.14561 7.15727 7.17195 7.18656 7.20664 7.27170 7.33848 7.39625 7.42632 7.46441 7.48675 7.68922 8.08679 8.09083 14.37426 14.38356 14.38519 14.38939 14.39290 14.39429 14.39734 14.40017 14.40166 14.40226 14.40638 14.40960 14.41495 14.41579 14.41615 14.42215 14.42432 14.43079 14.43213 14.43556 14.43745 14.44026 14.44582 14.45257 14.45357 14.45592 14.45780 14.46059 14.46332 14.46536 14.46964 14.47219 14.48057 14.48330 14.49733 14.50006 14.50563 14.51251 14.51877 14.52364 14.53025 14.54465 14.56058 14.57189 14.61703 14.66583 14.66776 14.67399 14.67594 14.67838 14.68176 14.68794 14.68878 14.68939 14.69828 14.70094 14.71321 14.72171 14.73166 14.84510 14.88665 14.99646 15.04830 15.05042 15.05466 15.05839 15.06130 15.06695 15.07037 15.07335 15.07515 15.07578 15.08063 15.08121 15.10275 16.09448 19.36217 19.37378 19.39678 19.40452 19.40779 19.43058 19.44846 19.47078 19.49548 19.49975 19.50273 19.52590 19.60575 19.65718 19.69900 50.01568 50.01842 50.02298 50.03035 50.04118 50.04777 50.05204 50.05976 50.06323 50.07664 50.09043 50.09321 50.11171 50.14143 50.22560 67.01286 67.08649 67.09279 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 1.160636 -0.466354 -0.458527 -0.336517 -1.403398 0.315438 0.453443 -0.771003 0.402640 -0.995761 0.661490 0.321122 0.653797 -0.789605 0.476833 -0.941110 0.491555 -0.677475 0.315308 0.326224 -0.803307 0.506438 0.294628 -0.979257 0.507215 0.480852 -0.786687 0.481070 0.287519 -0.821608 0.303860 0.520948 -0.929281 0.451624 0.464663 -0.746424 0.483070 0.276307 -0.910576 0.452755 0.445192 -0.796183 0.484018 0.307127 -0.790883 0.309367 0.596775 0.490700 0.681346 -0.00000 1.3251 2.8178 -1.3465 3.3925 -109.8973 -117.7040 -120.1807 -0.2077 -3.0072 -8.1059 6.0301 -1.7767 -4.2534 -0.2077 -3.0072 -8.1059 25.0862 51.1415 19.0776 28.2108 99.2127 -42.7587 -8.4387 -41.2545 41.3591 -25.5210 -6079.0916 -2035.5148 -1415.6446 4.9235 339.0256 -208.9513 68.9730 -156.6621 -124.8052 -1152.5918 -1060.3331 -698.1426 -233.4065 -20.5048 150.5917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF526water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0026343 RMSD=1.883e-09 Dipole=-0.5868008,0.9485067,0.7331021 Quadrupole=3.0650688,-5.1091677,2.0440989,-5.2069909,0.9187488,3.077081 PG=C01 [X(B1F3H30O15)] 0 -0.4070697012 -0.3190360654 -1.3743769351 0 -0.9838912161 0.6297034924 -2.2735604934 0 0.2990639143 -1.2868411147 -2.1490158599 0 0.5272137743 0.3708014302 -0.5665030338 0 -1.4035809077 -0.9971361524 -0.5786744329 0 1.4434819699 3.7424981802 1.1754129852 0 2.5105361126 -2.5362309787 -0.305971213 0 -0.651263381 3.2262050563 -1.1607687936 0 -1.5857018418 3.2164024913 -0.8693209903 0 -0.0926136026 -2.4325219402 1.1838458158 0 0.1548994669 -1.7757978622 1.9574607412 0 -0.5694203939 2.384461589 -1.637472631 0 0.7977654152 -2.7571909841 0.7690299893 0 1.1544255642 2.864603794 0.8971200231 0 0.5188289112 3.015793728 0.1576541099 0 2.1381890299 -3.242852384 0.2644015555 0 2.7209002017 -3.2639511511 1.0602399947 0 2.9806097931 -1.1180897542 -1.3241044015 0 3.642594517 -1.2765903172 -2.0091058429 0 2.1270435837 -1.0611661237 -1.7871484334 0 -3.7379168104 -1.297881836 -2.0938984099 0 -2.8866128705 -1.2776678162 -1.6068165436 0 -3.5495967362 -1.783729556 -2.906505019 0 0.5398886783 -0.8951409233 3.0817451607 0 0.141206987 0.0019116594 2.9452062951 0 1.5118169344 -0.7478362806 3.0432487836 0 3.7123736935 -3.1406338409 2.5121956568 0 3.5959218816 -2.1799783147 2.6845066466 0 3.2513666958 -3.5833665783 3.2355452817 0 3.2487671035 -0.4482192807 2.8337635149 0 3.6906527219 0.0527425647 3.530259603 0 3.2923305188 0.1111404077 2.0154842019 0 -0.5586293985 1.5501661805 2.6793643866 0 0.0533422848 2.0282366536 2.0810935549 0 -1.3320509039 1.3196294717 2.1227923878 0 -4.2413633917 1.3528088851 -2.7068459724 0 -4.051439477 0.4064243653 -2.5088482789 0 -3.6545235215 1.574214685 -3.4407932965 0 3.2696671653 1.0070550802 0.5566025163 0 2.4936771219 1.6028316235 0.5780759256 0 3.093434441 0.3486513828 -0.142734401 0 -2.6798106327 0.7585686473 1.079863251 0 -3.0030579741 1.5153419379 0.5341332204 0 -3.4569032619 0.3937181241 1.5213805162 0 -3.358820356 2.7936389999 -0.5722000989 0 -4.0306267555 3.4364980176 -0.3135329511 0 -1.8705016736 -0.3646785381 0.0188944983 0 -3.7187873872 2.3143774531 -1.3594417583 0 -0.6078746824 -1.91376613 0.4848137979