Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF165 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:.9766,-.9493,-1.649;2.3496,-.6611,-1.433;.7164,-.8219,-3.0181;.7758,-2.3048,-1.2754;.1178,-.1251,-.8393;-.5633,-3.4126,-2.0008;-3.2296,.2461,.3844;-2.5771,.0372,-1.3255;-1.6093,-.0556,-1.1853;-3.145,-2.4448,1.1671;-3.2555,-2.5826,.1389;-2.6791,.6978,-2.0181;-3.2825,-1.4267,1.3117;-1.2979,-3.8941,-2.4075;-1.2889,-3.6004,-3.3243;-3.4893,.0517,1.307;-2.8056,.4874,1.8646;2.13,3.2883,2.1918;2.6203,3.7245,2.8954;2.3773,2.3313,2.234;2.6134,3.6082,-.5345;3.2346,2.8858,-.7611;2.5553,3.5921,.44;-3.4078,-2.5836,-1.3267;-2.6643,-3.0991,-1.7196;-3.1814,-1.6473,-1.5073;2.7868,.6938,2.0991;1.9245,.2243,2.0505;3.1294,.6532,1.2003;-1.5109,1.2189,2.7466;-1.1935,2.075,2.3479;-1.6242,1.3798,3.6889;-.7208,-2.976,1.7071;-.2956,-2.0923,1.8397;-.3417,-3.2977,.8809;.3613,-.5186,1.8442;.2689,-.36,.8764;-.2964,.0861,2.2573;4.2752,1.5128,-1.2042;4.7619,1.3045,-.4001;3.6359,.7931,-1.2902;.2274,2.5412,-.9917;1.129,2.9477,-.8868;-.1398,2.9154,-1.7987;-.5739,3.4065,1.6083;.3471,3.4369,1.9352;.2505,.8462,-.9574;-.4673,3.15,.6745;-2.1665,-2.6632,1.3971; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372173/Gau-357858.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372173/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF165/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/ CONF165 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 4 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 6 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4195 1.3994 1.4203 1.4397 1.8833 1.7627 1.7383 0.9874 0.9678 1.8421 0.9779 0.9823 0.9625 1.7988 1.0432 1.0375 1.0286 1.4734 1.4928 0.9628 1.724 0.984 1.7289 0.9621 0.9893 1.8281 1.8074 1.6933 0.9794 0.9764 1.6624 1.7789 0.9864 0.9801 0.983 0.9627 1.743 0.9963 0.9626 1.7314 1.6443 0.9896 0.9642 1.5113 1.7054 0.985 0.9843 0.9627 0.9664 0.9945 0.9623 1.6956 0.9778 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 6 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 108.0753 106.8921 112.0345 108.5373 112.7805 108.3057 124.0982 119.7781 115.2082 114.5635 106.513 93.9842 103.8444 161.2992 103.1328 123.5397 94.6465 105.7805 104.8917 122.3022 104.6509 107.0461 107.6563 103.9605 101.8019 104.2818 99.3845 105.1928 109.9112 106.2616 120.4516 124.6947 98.2487 109.4046 94.5751 104.8662 102.9616 98.7342 108.5846 99.1333 104.5766 162.4774 104.693 101.6141 104.2332 113.4515 118.8095 95.9872 106.5958 103.0429 117.9403 104.1075 104.6948 105.6268 137.6565 97.5785 106.7251 96.306 108.0915 104.5219 104.7519 102.1211 104.3375 105.9907 113.2047 114.2568 103.2805 105.0235 103.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 10 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 10 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 49 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 49 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 33 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 33 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 3 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 3 -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 -2 175.7017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.9064 177.0718 175.5832 175.3839 177.5007 176.5708 168.2193 175.9957 177.0369 175.0182 172.7195 180.6248 172.3534 180.5067 167.7614 170.0036 178.8626 175.4241 177.8468 187.1865 173.0815 179.7827 173.3903 178.9407 173.4806 178.8522 184.1126 181.576 176.2558 178.5289 176.4833 173.7959 184.6054 177.5511 180.1631 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 4 4 4 5 5 5 5 5 5 5 5 5 14 14 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 36 6 6 6 9 37 47 9 37 47 9 37 47 15 25 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 38 -152.5206 -36.1722 86.5858 166.7745 -64.0795 56.3148 44.5658 173.7119 -65.8938 -75.5755 53.5706 173.9649 38.4481 -68.3389 146.5294 -83.702 48.1605 13.1083 142.877 -85.2606 -92.1663 37.6024 169.4648 71.8087 -67.8919 -178.3897 -153.077 67.2224 -43.2754 -54.3638 165.9356 55.4378 -52.0979 72.2204 -177.0598 -52.7416 76.2376 -159.4442 -69.942 170.7373 36.5408 -8.3981 105.3405 -42.3399 62.5816 -177.3488 -24.1381 -133.3019 87.8825 -21.2813 131.0617 23.0634 18.5126 -89.4857 103.9781 -5.4067 -7.7482 -117.133 -53.5043 50.5213 -160.8831 -56.8575 36.7617 164.202 -69.4942 141.5044 -91.0554 35.2485 92.5873 -163.9072 -22.3479 81.1576 -132.0319 -28.5264 132.4701 -120.1273 -103.0712 4.3314 -6.8716 100.5311 -96.0549 157.1738 32.9812 -73.79 131.941 25.1697 -19.1305 89.2138 -121.3765 -13.0322 -106.2809 21.9645 146.7029 -85.0517 14.8707 -97.1747 -170.5567 82.6996 -24.3714 84.3461 -22.3976 -129.4685 159.5089 -41.5672 58.4178 44.5109 -156.5652 -56.5802 -72.9311 85.9928 -174.0222 -153.6821 -46.7681 71.5645 178.4786 -52.6968 54.2173 -66.7918 38.9168 145.4276 -175.5324 -69.8238 36.687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2088.6327068860 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= 7.37D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 42 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00153 0.00228 0.00281 0.00322 0.00330 0.00349 0.00373 0.00409 0.00416 0.00442 0.00560 0.00570 0.00602 0.00643 0.00821 0.00883 0.00887 0.01067 0.01081 0.01240 0.01376 0.01460 0.01550 0.01787 0.01820 0.01957 0.02383 0.02556 0.02665 0.02860 0.02937 0.03143 0.03215 0.03323 0.03471 0.03632 0.03659 0.03756 0.03943 0.04023 0.04153 0.04235 0.04337 0.04433 0.04590 0.04653 0.04799 0.04888 0.05035 0.05096 0.05145 0.05241 0.05300 0.05344 0.05493 0.05530 0.05730 0.05809 0.05918 0.05950 0.06182 0.06233 0.06278 0.06351 0.06450 0.06471 0.06695 0.06809 0.06924 0.06962 0.07125 0.07182 0.07259 0.07341 0.07523 0.07554 0.07724 0.07750 0.07885 0.08082 0.08189 0.08256 0.08442 0.08758 0.09022 0.09283 0.09580 0.09666 0.10115 0.10304 0.10578 0.10965 0.11160 0.11543 0.11825 0.12545 0.12605 0.13462 0.14212 0.15345 0.16191 0.17023 0.18538 0.20518 0.33713 0.36937 0.37403 0.38872 0.39802 0.41147 0.41746 0.44239 0.44752 0.44930 0.46376 0.46831 0.47554 0.48075 0.48193 0.48436 0.49105 0.49411 0.49449 0.49720 0.50014 0.51192 0.51880 0.52635 0.52904 0.53416 0.54507 0.54832 0.54913 0.54933 0.54979 0.55019 0.55218 0.56097 0.65182 1.53026 -5.56267764e-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 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 2.71211 2.66727 2.72859 2.70467 3.45119 3.30065 3.33997 1.86216 1.83806 3.42762 1.85465 1.86568 1.82353 3.40256 1.94825 1.94531 1.93832 2.89663 2.90889 1.82468 3.36970 1.85721 3.35389 1.82313 1.86750 3.49041 3.43879 3.29133 1.85417 1.84836 3.25655 3.40341 1.85968 1.85666 1.86382 1.82574 3.31527 1.87441 1.82338 3.38422 3.23694 1.86422 1.83740 2.92108 3.34510 1.86309 1.85462 1.82474 1.83941 1.87326 1.82389 3.29004 1.85169 1.84860 1.88591 1.85415 1.95806 1.88742 1.98041 1.89253 2.23578 2.09198 1.92997 1.98099 1.92395 1.70220 1.80381 2.85385 1.77095 2.14600 1.62575 1.85507 1.87130 2.14961 1.81971 1.86358 1.87326 1.83202 1.71174 1.91177 1.72729 1.84332 1.97237 1.85988 2.16314 2.18195 1.67579 1.89014 1.62197 1.83509 1.78938 1.74320 1.91391 1.72072 1.82529 2.86964 1.81230 1.81501 1.82604 2.03136 2.11062 1.58603 1.86163 1.70714 2.12799 1.79410 1.78891 1.81922 2.25814 1.75144 1.93618 1.59038 1.97924 1.82491 1.97984 1.87441 1.83620 1.85672 1.95432 2.02333 1.86032 1.91204 1.80633 2.99191 3.20061 3.07559 3.07195 3.09695 3.03491 3.06936 2.94850 3.01974 3.11929 3.03206 2.87754 3.16549 2.97319 3.09289 2.97863 2.95763 3.09725 3.31609 3.03483 3.29327 2.98227 3.14365 3.00597 3.06636 3.07199 3.14741 3.18793 3.17015 3.06194 3.06095 3.01948 2.98906 3.20639 3.08834 3.12110 -2.53329 -0.51235 1.64196 -3.08021 -0.81289 1.20487 1.05939 -2.95647 -0.93871 -1.03792 1.22941 -3.03602 0.49278 -1.46187 2.39138 -1.65066 0.72142 0.13378 2.37492 -1.53618 -1.72951 0.51163 2.88371 1.22304 -1.04414 -3.03453 -2.72257 1.29344 -0.69695 -0.90491 3.11110 1.12071 -0.84008 1.34870 -3.06604 -0.87725 1.27682 -2.81758 -1.24674 2.97343 0.64309 -0.10119 1.94195 -0.71486 1.08340 -3.04272 -0.48698 -2.41146 1.45263 -0.47185 2.33777 0.45611 0.39266 -1.48899 2.07456 0.21636 0.14578 -1.71242 -0.97962 0.81554 -2.86748 -1.07231 0.43028 2.74698 -1.29306 2.28400 -1.68249 0.56066 1.74987 -2.72402 -0.25146 1.55783 -2.14272 -0.33343 2.30711 -2.09240 -1.74706 0.13662 -0.11884 1.76484 -1.59440 2.71321 0.64144 -1.33413 2.32223 0.34666 -0.61353 1.41269 -2.42049 -0.39427 -1.93116 0.33984 2.48179 -1.53039 0.19091 -1.78144 3.13506 1.39770 -0.51526 1.24965 -0.48771 -2.40067 2.83423 -0.63423 1.01798 0.80198 -2.66648 -1.01428 -1.19998 1.61474 -3.01624 -2.55400 -0.63077 1.26631 -3.09365 -0.93393 0.98929 -1.25088 0.49025 2.30486 -3.08782 -1.34669 0.46792 0.00004 0.00005 0.00007 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00005 0.00001 0.00001 0.00004 0.00002 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00004 0.00006 0.00003 0.00002 0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00009 -0.00005 -0.00002 0.00002 -0.00009 0.00011 -0.00024 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00007 0.00003 -0.00006 -0.00000 -0.00012 0.00017 -0.00001 0.00013 -0.00001 0.00011 -0.00002 -0.00000 -0.00005 -0.00009 -0.00005 -0.00002 -0.00002 -0.00023 -0.00007 -0.00002 -0.00001 0.00003 0.00000 -0.00026 -0.00001 -0.00001 -0.00009 -0.00013 0.00002 0.00001 -0.00017 0.00002 0.00001 -0.00000 -0.00003 -0.00005 0.00002 -0.00002 0.00016 -0.00001 -0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00021 0.00024 0.00000 -0.00005 -0.00017 -0.00014 0.00008 0.00002 0.00032 0.00003 -0.00001 0.00002 -0.00005 -0.00023 0.00007 0.00004 0.00010 -0.00001 0.00019 0.00016 -0.00016 -0.00009 -0.00003 0.00002 -0.00012 0.00001 0.00002 0.00001 0.00007 -0.00004 -0.00014 0.00001 -0.00045 -0.00011 -0.00003 -0.00001 0.00003 0.00017 0.00002 -0.00011 0.00010 0.00008 -0.00005 0.00021 -0.00023 0.00003 -0.00017 0.00060 0.00011 0.00012 -0.00020 -0.00006 0.00005 0.00003 -0.00048 -0.00008 -0.00004 0.00001 0.00003 -0.00007 -0.00008 -0.00018 -0.00002 0.00020 0.00013 -0.00029 0.00033 -0.00021 0.00003 -0.00009 0.00007 0.00014 -0.00054 -0.00004 0.00008 0.00007 0.00020 -0.00015 -0.00000 -0.00028 0.00038 -0.00018 -0.00013 -0.00022 -0.00038 0.00035 0.00015 0.00016 -0.00016 -0.00025 0.00016 0.00016 0.00025 0.00006 0.00016 0.00047 0.00021 -0.00002 -0.00049 -0.00047 -0.00042 -0.00046 -0.00022 -0.00025 -0.00017 -0.00029 -0.00032 -0.00024 -0.00023 -0.00026 -0.00019 0.00066 0.00036 -0.00005 0.00013 -0.00011 -0.00008 0.00009 -0.00015 -0.00005 0.00012 -0.00012 -0.00004 -0.00016 -0.00021 0.00017 0.00005 -0.00001 -0.00002 -0.00014 -0.00020 -0.00028 -0.00022 -0.00044 -0.00037 -0.00021 -0.00014 0.00033 0.00001 0.00031 0.00009 -0.00003 -0.00002 0.00030 0.00010 -0.00043 -0.00029 -0.00031 -0.00017 -0.00021 -0.00000 -0.00033 -0.00012 -0.00008 -0.00025 -0.00027 -0.00044 0.00010 -0.00011 -0.00001 -0.00023 0.00043 0.00048 0.00022 0.00012 0.00017 -0.00009 -0.00013 -0.00027 -0.00015 -0.00029 -0.00016 -0.00030 -0.00021 -0.00010 -0.00030 -0.00020 -0.00020 -0.00010 -0.00027 -0.00004 -0.00015 0.00009 -0.00012 0.00012 -0.00003 -0.00044 0.00005 -0.00035 0.00047 0.00021 0.00051 0.00024 -0.00007 0.00045 0.00003 0.00015 0.00017 -0.00008 0.00004 0.00006 0.00007 -0.00014 -0.00011 0.00017 -0.00004 -0.00001 0.00013 -0.00007 -0.00004 -0.00007 -0.00023 -0.00013 -0.00029 0.00009 -0.00008 0.00066 0.00082 0.00086 0.00003 0.00019 0.00022 0.00007 0.00009 0.00015 0.00001 0.00012 0.00014 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00007 0.00002 0.00004 0.00005 0.00004 0.00016 0.00010 0.00006 0.00002 -0.00004 -0.00000 -0.00000 0.00003 0.00006 0.00020 -0.00002 -0.00016 0.00006 0.00006 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00013 0.00004 0.00003 -0.00005 -0.00010 0.00000 0.00007 -0.00022 0.00056 -0.00007 0.00004 0.00006 0.00009 0.00008 0.00004 0.00003 0.00003 0.00006 0.00001 -0.00009 -0.00000 0.00006 0.00006 -0.00005 -0.00034 -0.00012 0.00040 0.00009 -0.00008 -0.00020 -0.00016 0.00006 0.00004 0.00020 -0.00012 -0.00002 -0.00014 0.00001 -0.00010 -0.00004 0.00004 0.00005 -0.00006 0.00029 -0.00007 0.00013 -0.00019 -0.00008 -0.00002 0.00012 -0.00003 0.00001 -0.00002 -0.00006 -0.00023 -0.00008 -0.00011 -0.00002 -0.00009 0.00002 0.00007 0.00031 -0.00003 0.00001 0.00017 -0.00001 0.00001 -0.00021 -0.00006 0.00015 -0.00003 -0.00048 -0.00007 0.00008 0.00003 -0.00005 0.00003 -0.00003 -0.00030 0.00007 -0.00015 -0.00017 0.00011 0.00007 -0.00024 -0.00002 0.00008 0.00046 0.00033 0.00024 -0.00001 -0.00003 -0.00018 0.00006 0.00005 -0.00011 0.00030 0.00014 0.00002 0.00012 0.00004 0.00028 0.00039 0.00042 0.00029 0.00045 0.00014 0.00020 0.00013 -0.00039 -0.00018 -0.00031 -0.00007 -0.00013 0.00002 -0.00005 -0.00011 -0.00002 0.00009 -0.00021 0.00006 -0.00016 0.00010 -0.00040 -0.00040 -0.00032 0.00005 0.00023 0.00034 -0.00001 0.00017 0.00028 -0.00009 0.00009 0.00020 0.00044 -0.00002 0.00024 0.00041 0.00034 -0.00025 -0.00008 -0.00014 0.00006 0.00024 0.00017 -0.00008 -0.00000 -0.00003 0.00003 0.00011 0.00008 -0.00029 -0.00021 -0.00023 0.00004 -0.00011 0.00021 0.00006 0.00031 0.00015 0.00027 0.00014 0.00010 0.00007 -0.00012 -0.00040 -0.00041 -0.00056 -0.00006 -0.00012 -0.00012 -0.00019 0.00009 0.00020 0.00008 0.00019 -0.00009 -0.00014 -0.00007 -0.00012 -0.00001 -0.00013 -0.00008 -0.00020 -0.00013 0.00001 0.00009 -0.00023 -0.00009 -0.00001 0.00027 0.00001 0.00037 0.00010 0.00036 0.00010 0.00016 0.00021 0.00010 0.00015 0.00003 0.00008 0.00005 0.00000 0.00007 0.00002 0.00005 0.00001 0.00015 -0.00009 0.00029 0.00005 -0.00040 -0.00021 -0.00028 -0.00008 0.00009 0.00024 0.00018 0.00011 0.00008 -0.00021 -0.00028 -0.00030 0.00013 0.00007 0.00002 0.00013 0.00007 0.00002 0.00031 0.00024 0.00019 0.00009 0.00009 -0.00012 -0.00012 0.00003 0.00003 -0.00033 -0.00027 -0.00033 0.00015 0.00021 0.00016 -0.00002 0.00004 0.00013 0.00003 0.00003 0.00026 -0.00023 -0.00000 0.00001 -0.00007 0.00006 0.00005 0.00001 0.00011 0.00008 -0.00002 0.00016 -0.00002 0.00023 0.00001 0.00009 -0.00001 0.00011 0.00001 0.00006 0.00015 -0.00011 -0.00021 0.00004 0.00004 -0.00025 -0.00008 -0.00000 0.00002 0.00007 0.00003 -0.00014 0.00003 0.00002 -0.00014 -0.00022 0.00002 0.00008 -0.00039 0.00058 -0.00006 0.00004 0.00003 0.00004 0.00009 0.00002 0.00019 0.00002 0.00004 0.00006 -0.00009 0.00001 0.00005 0.00005 -0.00008 -0.00055 0.00012 0.00040 0.00004 -0.00026 -0.00034 -0.00008 0.00008 0.00036 0.00023 -0.00013 0.00001 -0.00019 -0.00022 -0.00004 -0.00000 0.00014 0.00004 0.00013 0.00046 -0.00023 0.00004 -0.00022 -0.00006 -0.00014 0.00013 -0.00000 0.00002 0.00004 -0.00010 -0.00036 -0.00007 -0.00056 -0.00013 -0.00012 0.00001 0.00010 0.00049 -0.00001 -0.00010 0.00027 0.00007 -0.00004 0.00000 -0.00028 0.00018 -0.00020 0.00012 0.00004 0.00020 -0.00017 -0.00011 0.00008 0.00000 -0.00078 -0.00001 -0.00019 -0.00015 0.00015 0.00000 -0.00033 -0.00020 0.00006 0.00066 0.00045 -0.00004 0.00032 -0.00024 -0.00015 -0.00003 0.00013 0.00003 -0.00024 0.00010 0.00009 0.00020 0.00025 0.00013 0.00039 0.00014 0.00067 0.00027 0.00001 -0.00003 -0.00025 -0.00005 -0.00003 -0.00015 -0.00023 -0.00037 0.00018 0.00011 0.00014 0.00004 0.00025 0.00025 0.00027 -0.00018 -0.00039 -0.00086 -0.00082 -0.00078 -0.00017 -0.00001 0.00017 -0.00029 -0.00014 0.00004 -0.00033 -0.00017 0.00001 0.00110 0.00033 0.00020 0.00054 0.00023 -0.00033 0.00001 -0.00030 0.00001 0.00035 0.00005 -0.00012 -0.00016 -0.00024 0.00019 0.00015 0.00007 -0.00031 -0.00035 -0.00042 -0.00024 -0.00033 -0.00023 -0.00032 0.00010 0.00002 0.00059 0.00015 0.00042 0.00016 -0.00015 -0.00042 -0.00011 -0.00046 -0.00049 -0.00041 -0.00044 -0.00036 -0.00012 0.00020 -0.00025 0.00007 -0.00018 -0.00039 -0.00035 -0.00056 0.00009 -0.00024 -0.00010 -0.00043 0.00031 0.00049 0.00031 -0.00011 0.00008 -0.00010 0.00014 -0.00026 0.00022 -0.00019 0.00020 -0.00020 -0.00004 0.00011 -0.00020 -0.00005 -0.00017 -0.00002 -0.00023 -0.00004 -0.00008 0.00011 -0.00007 0.00012 0.00011 -0.00053 0.00034 -0.00030 0.00007 0.00000 0.00023 0.00017 0.00002 0.00069 0.00021 0.00026 0.00025 -0.00028 -0.00024 -0.00024 0.00021 -0.00006 -0.00008 0.00030 0.00003 0.00001 0.00044 0.00017 0.00015 0.00002 -0.00014 -0.00025 -0.00041 0.00011 -0.00005 0.00033 0.00055 0.00053 0.00018 0.00040 0.00038 2.71209 2.66731 2.72872 2.70470 3.45122 3.30090 3.33974 1.86216 1.83806 3.42755 1.85470 1.86573 1.82354 3.40267 1.94833 1.94528 1.93848 2.89661 2.90911 1.82469 3.36979 1.85720 3.35400 1.82314 1.86756 3.49057 3.43868 3.29112 1.85422 1.84841 3.25630 3.40333 1.85968 1.85668 1.86389 1.82577 3.31514 1.87444 1.82340 3.38408 3.23672 1.86424 1.83749 2.92069 3.34569 1.86303 1.85467 1.82476 1.83945 1.87336 1.82390 3.29023 1.85171 1.84864 1.88597 1.85406 1.95808 1.88747 1.98045 1.89245 2.23523 2.09211 1.93036 1.98103 1.92369 1.70186 1.80373 2.85393 1.77131 2.14623 1.62562 1.85508 1.87111 2.14939 1.81967 1.86358 1.87340 1.83206 1.71188 1.91223 1.72706 1.84336 1.97216 1.85982 2.16300 2.18208 1.67579 1.89016 1.62201 1.83499 1.78901 1.74313 1.91335 1.72058 1.82517 2.86965 1.81240 1.81550 1.82603 2.03126 2.11089 1.58610 1.86159 1.70714 2.12770 1.79428 1.78871 1.81933 2.25819 1.75164 1.93601 1.59027 1.97932 1.82491 1.97905 1.87440 1.83601 1.85657 1.95447 2.02334 1.85999 1.91184 1.80639 2.99257 3.20107 3.07555 3.07227 3.09672 3.03476 3.06932 2.94863 3.01977 3.11906 3.03216 2.87763 3.16569 2.97344 3.09302 2.97901 2.95777 3.09793 3.31636 3.03483 3.29324 2.98201 3.14361 3.00594 3.06622 3.07175 3.14704 3.18811 3.17026 3.06208 3.06099 3.01973 2.98932 3.20666 3.08816 3.12071 -2.53415 -0.51317 1.64118 -3.08038 -0.81290 1.20504 1.05909 -2.95662 -0.93867 -1.03824 1.22923 -3.03601 0.49388 -1.46153 2.39157 -1.65012 0.72165 0.13345 2.37494 -1.53648 -1.72950 0.51199 2.88376 1.22291 -1.04430 -3.03477 -2.72238 1.29359 -0.69688 -0.90522 3.11075 1.12029 -0.84033 1.34837 -3.06627 -0.87757 1.27693 -2.81756 -1.24615 2.97358 0.64350 -0.10102 1.94180 -0.71528 1.08330 -3.04318 -0.48747 -2.41187 1.45220 -0.47220 2.33765 0.45632 0.39241 -1.48892 2.07438 0.21597 0.14543 -1.71299 -0.97953 0.81530 -2.86758 -1.07274 0.43059 2.74747 -1.29275 2.28390 -1.68241 0.56055 1.75001 -2.72429 -0.25124 1.55765 -2.14252 -0.33363 2.30707 -2.09229 -1.74726 0.13656 -0.11900 1.76482 -1.59463 2.71317 0.64136 -1.33402 2.32217 0.34678 -0.61341 1.41216 -2.42015 -0.39457 -1.93109 0.33985 2.48203 -1.53022 0.19093 -1.78075 3.13527 1.39795 -0.51501 1.24937 -0.48795 -2.40091 2.83444 -0.63429 1.01789 0.80228 -2.66645 -1.01427 -1.19954 1.61491 -3.01609 -2.55397 -0.63091 1.26606 -3.09406 -0.93382 0.98924 -1.25055 0.49080 2.30539 -3.08764 -1.34629 0.46830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.001759 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.591895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 6 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4352 1.4115 1.4439 1.4312 1.8263 1.7466 1.7674 0.9854 0.9727 1.8138 0.9814 0.9873 0.965 1.8006 1.031 1.0294 1.0257 1.5328 1.5393 0.9656 1.7832 0.9828 1.7748 0.9648 0.9882 1.847 1.8197 1.7417 0.9812 0.9781 1.7233 1.801 0.9841 0.9825 0.9863 0.9661 1.7544 0.9919 0.9649 1.7909 1.7129 0.9865 0.9723 1.5458 1.7702 0.9859 0.9814 0.9656 0.9734 0.9913 0.9652 1.741 0.9799 0.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 6 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 108.0546 106.2352 112.1887 108.1412 113.4691 108.4343 128.1006 119.8618 110.5789 113.5022 110.2343 97.5289 103.3506 163.5133 101.4679 122.9569 93.1484 106.2877 107.2176 123.1637 104.2617 106.7753 107.3299 104.9672 98.0758 109.5362 98.9666 105.6144 113.0087 106.5633 123.939 125.0164 96.0156 108.2971 92.932 105.1429 102.5238 99.878 109.6588 98.5898 104.5812 164.4182 103.8373 103.9924 104.6244 116.3884 120.9297 90.8728 106.6634 97.8118 121.9246 102.7944 102.4968 104.2334 129.3821 100.35 110.9347 91.1223 113.402 104.5595 113.4364 107.3956 105.2065 106.3824 111.9742 115.9284 106.5884 109.552 103.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 10 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 49 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 33 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 3 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 -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 -2 171.4237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.3816 176.2185 176.0095 177.4424 173.8875 175.8612 168.9367 173.0184 178.7222 173.7243 164.8708 181.3693 170.3513 177.2097 170.6626 169.4595 177.4596 189.9981 173.8827 188.6904 170.8713 180.1181 172.2292 175.6897 176.0118 180.3336 182.6551 181.6364 175.4362 175.3794 173.0035 171.2607 183.7124 176.949 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 4 4 4 5 5 5 5 5 5 5 5 5 14 14 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 6 6 6 9 37 47 9 37 47 9 37 47 15 25 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 -145.1466 -29.3557 94.0776 -176.4831 -46.5751 69.034 60.6985 -169.3935 -53.7844 -59.4682 70.4398 -173.9511 28.2343 -83.7587 137.0158 -94.5761 41.3341 7.665 136.0732 -88.0167 -99.0938 29.3143 165.2245 70.0749 -59.8246 -173.8655 -155.9919 74.1086 -39.9323 -51.8476 178.2528 64.2119 -48.1332 77.2749 -175.671 -50.263 73.1567 -161.4353 -71.433 170.3648 36.8461 -5.7976 111.2653 -40.9583 62.0744 -174.3349 -27.9017 -138.1662 83.2297 -27.0348 133.9442 26.1334 22.498 -85.3128 118.8635 12.3964 8.3524 -98.1146 -56.1283 46.7271 -164.2945 -61.4391 24.6534 157.3901 -74.0871 130.8637 -96.3996 32.1232 100.2601 -156.0749 -14.4078 89.2572 -122.7689 -19.1039 132.1877 -119.8857 -100.099 7.8276 -6.8089 101.1177 -91.3526 155.4554 36.7519 -76.44 133.0542 19.8622 -35.1526 80.9413 -138.6841 -22.5902 -110.6473 19.4715 142.1963 -87.6848 10.9383 -102.0692 179.6255 80.0821 -29.5223 71.5996 -27.9438 -137.5482 162.3896 -36.3388 58.3257 45.9502 -152.7781 -58.1137 -68.7538 92.5178 -172.8177 -146.3331 -36.1405 72.5541 -177.2532 -53.5104 56.6823 -71.6699 28.0895 132.0589 -176.919 -77.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0571595175 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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6.691769 4.779048 6.155107 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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0.2732342 0.1701157 0.1375784 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= 609 608 608 608 609 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= 7.93D-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= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 1.58730273e+00 2.01692022e+00 -4.13752346e-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 -0.004445385 0.003863760 0.007640692 0.010255327 0.004194733 0.001659053 -0.002333770 0.001326201 -0.011129272 -0.003160368 -0.008971600 0.002685115 -0.001785200 0.000057646 0.001709154 0.004295866 0.002899399 0.002469108 0.000666687 0.000071301 -0.002476893 -0.003725909 -0.000951022 0.001333464 0.004491293 -0.000429365 0.000307973 -0.000892828 -0.000457486 0.000390637 0.000157311 0.000102780 0.002589389 -0.000532028 0.001886026 -0.001881220 0.000467410 -0.002497050 -0.000394221 -0.001571156 -0.002653280 0.000902361 -0.000190667 0.000044333 -0.003830612 -0.002250592 0.001190482 0.000632764 0.000953009 0.000945818 0.000955568 -0.001634531 0.001545293 -0.001292412 0.001226540 0.001483212 0.002065618 0.000676836 -0.000698967 0.000524277 0.000145182 0.002317962 -0.001324758 0.001851587 -0.001005163 -0.000947941 -0.000660262 0.000167331 0.002974339 -0.002183541 -0.001223263 -0.001374074 0.000106460 -0.000629407 -0.000454704 0.000448792 0.002243586 -0.000091123 0.002058830 0.000543758 0.002250688 -0.003002182 -0.001678114 0.000042778 0.002161808 -0.000223329 -0.003668849 -0.000878231 -0.001161585 -0.000085922 -0.000078532 0.000143507 0.000370062 -0.000495432 0.000390608 0.002611058 0.000633475 -0.001766076 0.001987291 0.001013126 0.002030398 0.000208335 0.001584953 -0.001632662 -0.002780224 0.000805467 -0.001068505 0.002273275 0.000030864 -0.000065240 -0.003409313 -0.000504592 0.000252179 0.000131053 0.000310714 0.002309543 -0.001116702 0.002687275 -0.000803571 0.002480283 -0.004056183 -0.004636047 -0.001004084 -0.000991058 0.000355118 0.002760345 -0.000170668 0.000714791 -0.000469118 -0.001430822 0.000916535 -0.002489146 -0.001852896 0.001875267 0.000642891 0.002898616 0.000429635 0.000581794 0.000712191 -0.001311764 -0.001071871 0.000502798 -0.000840077 -0.003874048 -0.002315582 0.000402371 -0.000012857 0.011129272 0.002406417 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94364472110 -1471.94365490135 -0.000010180242 -1471.94365489257 0.000000008778 -1471.94365501573 -0.000000123158 -1471.94365501688 -0.000000001152 -1471.94365501711 -0.000000000232 -1471.94365502 6 1.467081575642e+03 -7.669390258963e+03 2.637695076542e+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) PT82564.400S Fri Jul 19 05:39:58 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.074697 -0.506114 -0.454833 -0.490647 -0.963274 0.334002 0.350332 -0.698864 0.373839 -0.701900 0.487036 0.343619 0.446372 -0.674052 0.315008 -0.724171 0.435636 -0.770938 0.349328 0.410703 -0.832683 0.447058 0.391008 -0.797556 0.465662 0.372394 -0.673617 0.400757 0.286523 -0.833192 0.454572 0.343677 -0.670973 0.387172 0.299941 -0.838174 0.396786 0.460005 -0.640360 0.301914 0.328558 -0.801032 0.462055 0.327326 -0.686642 0.364143 0.491083 0.333230 0.524589 -0.00000 -24.65170 -24.64316 -24.63796 -19.17059 -19.13184 -19.13134 -19.13097 -19.13057 -19.12931 -19.12930 -19.12837 -19.12425 -19.12424 -19.12306 -19.12045 -19.11587 -19.11445 -19.11181 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2.25473 2.26687 2.27824 2.28987 2.29593 2.32368 2.33422 2.34888 2.35734 2.37306 2.37941 2.39616 2.40747 2.41436 2.42894 2.45169 2.45941 2.46685 2.47580 2.51709 2.54258 2.55078 2.56009 2.57078 2.58102 2.59043 2.60364 2.62359 2.68037 2.68492 2.69344 2.70295 2.71596 2.72287 2.73263 2.74034 2.74858 2.76210 2.76478 2.78550 2.78776 2.79263 2.81375 2.82602 2.84511 2.85212 2.85853 2.89050 2.89317 2.89930 2.94537 2.96200 3.06791 3.07877 3.08765 3.08886 3.09272 3.09868 3.10120 3.10561 3.11056 3.11453 3.11633 3.12498 3.12556 3.12787 3.13690 3.14230 3.14650 3.14852 3.15373 3.15661 3.16593 3.17144 3.17189 3.18424 3.19058 3.19586 3.20480 3.21973 3.24099 3.27776 3.30053 3.30364 3.31268 3.31609 3.31896 3.32711 3.32960 3.33481 3.34446 3.34960 3.35869 3.36878 3.37771 3.38178 3.50131 3.55974 3.66921 3.68466 3.68882 3.69907 3.71746 3.72206 3.72704 3.73218 3.74540 3.75524 3.76746 3.77719 3.77890 3.78863 3.81559 3.81945 3.82755 3.85020 3.85577 3.87638 3.88875 3.90984 3.91222 3.91534 3.91761 3.92628 3.92869 3.93462 3.93923 3.94380 3.95033 3.95417 3.95846 3.96284 3.96782 3.97319 3.98775 4.00950 4.10448 4.21051 4.23308 4.39246 4.66224 4.66816 4.98756 4.99394 5.00839 5.01672 5.02352 5.02775 5.02949 5.03198 5.04790 5.05923 5.06638 5.10340 5.20813 5.21499 5.23486 5.37360 5.38195 5.38916 5.39910 5.40983 5.41860 5.44819 5.44995 5.45708 5.46293 5.48007 5.50437 5.51092 5.52904 5.64124 5.64521 5.65869 5.65996 5.66707 5.66962 5.68036 5.68752 5.69552 5.70832 5.72225 5.72911 5.73817 5.75396 5.75809 5.77688 6.35329 6.39001 6.41552 6.42334 6.45375 6.50172 6.54903 6.63228 6.76018 14.58716 49.88093 49.89016 49.89285 49.90827 49.91614 49.92678 49.93064 49.93423 49.94075 49.94394 49.95001 49.96820 49.97770 49.98887 50.00391 66.84860 66.85463 66.87104 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 1.010653 -0.477903 -0.445430 -0.479143 -0.887993 0.334164 0.357074 -0.705728 0.377351 -0.649475 0.467481 0.349697 0.443165 -0.682121 0.319528 -0.739077 0.431911 -0.759108 0.355020 0.398945 -0.790599 0.427073 0.372814 -0.769650 0.437524 0.363649 -0.686016 0.398746 0.295255 -0.807147 0.431634 0.346255 -0.656795 0.362867 0.296624 -0.807011 0.385989 0.431457 -0.635134 0.300718 0.300634 -0.795020 0.437015 0.336454 -0.705667 0.365244 0.484569 0.348404 0.511096 -0.00000 1.65092621e+00 1.85263475e+00 -9.44444587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1962 4.7089 -2.4005 6.7487 -139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560 -6.7894 -3.1784 9.9678 14.5547 24.4763 6.4560 167.2153 63.0681 -111.0663 25.4375 -2.3894 53.9975 -8.2632 -15.3103 60.6232 -28.4760 -5974.7737 -2867.3072 -1329.6739 416.3018 493.5025 260.6186 155.5344 54.0407 -10.1565 -1429.1587 -1255.6469 -705.0960 63.8451 207.9883 -18.0356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.943655 8.324E-9 3.207E-5 -2.5409421,-12.8039014,15.3448435,-5.0232305,15.0756583,7.6705625 C01 [X(B1F3H30O15)] -0.5141502 2.3871647 1.0425367 -0.000036376 0.000080391 -0.000031454 0.000034944 -0.000003200 0.000022750 0.000013480 0.000007610 -0.000046039 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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:.8753,-.9373,-1.4766;2.2157,-.8706,-.968;.924,-.7111,-2.8689;.427,-2.2922,-1.2567;-.0098,-.05,-.7855;-.6729,-3.3002,-2.31;-3.2437,.0903,.435;-2.692,-.0118,-1.2898;-1.7111,-.0362,-1.181;-2.9273,-2.6186,1.1748;-3.1393,-2.7376,.1729;-2.8751,.6762,-1.9412;-3.1162,-1.6233,1.3574;-1.3703,-3.8638,-2.6869;-1.4066,-3.6242,-3.6216;-3.4535,-.1214,1.3701;-2.8254,.4088,1.9088;2.1828,3.4414,2.1991;2.6222,3.9318,2.9042;2.4531,2.4965,2.3024;2.7365,3.5047,-.557;3.2699,2.6933,-.6978;2.633,3.5774,.4129;-3.4534,-2.6641,-1.3256;-2.7614,-3.146,-1.8329;-3.2505,-1.7139,-1.4716;2.826,.7979,2.2066;1.9424,.3664,2.1294;3.2248,.6952,1.3327;-1.6329,1.3438,2.8327;-1.2667,2.1519,2.3892;-1.7957,1.5832,3.7532;-.3846,-2.9229,1.4;-.1049,-2.0462,1.7553;-.0702,-2.8928,.4804;.3515,-.3444,1.926;.2102,-.1898,.9626;-.3352,.201,2.3666;4.1245,1.1565,-1.0869;4.8009,.9188,-.4401;3.4676,.4395,-1.0447;.2269,2.6383,-1.083;1.1494,2.9877,-.9856;-.1224,3.0159,-1.8998;-.5231,3.4268,1.5199;.3977,3.49,1.8491;.1715,.9024,-.9622;-.4134,3.1645,.5839;-1.9176,-2.7629,1.283; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF165 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:.8753,-.9373,-1.4766;2.2157,-.8706,-.968;.924,-.7111,-2.8689;.427,-2.2922,-1.2567;-.0098,-.05,-.7855;-.6729,-3.3002,-2.31;-3.2437,.0903,.435;-2.692,-.0118,-1.2898;-1.7111,-.0362,-1.181;-2.9273,-2.6186,1.1748;-3.1393,-2.7376,.1729;-2.8751,.6762,-1.9412;-3.1162,-1.6233,1.3574;-1.3703,-3.8638,-2.6869;-1.4066,-3.6242,-3.6216;-3.4535,-.1214,1.3701;-2.8254,.4088,1.9088;2.1828,3.4414,2.1991;2.6222,3.9318,2.9042;2.4531,2.4965,2.3024;2.7365,3.5047,-.557;3.2699,2.6933,-.6978;2.633,3.5774,.4129;-3.4534,-2.6641,-1.3256;-2.7614,-3.146,-1.8329;-3.2505,-1.7139,-1.4716;2.826,.7979,2.2066;1.9424,.3664,2.1294;3.2248,.6952,1.3327;-1.6329,1.3438,2.8327;-1.2667,2.1519,2.3892;-1.7957,1.5832,3.7532;-.3846,-2.9229,1.4;-.1049,-2.0462,1.7553;-.0702,-2.8928,.4804;.3515,-.3444,1.926;.2102,-.1898,.9626;-.3352,.201,2.3666;4.1245,1.1565,-1.0869;4.8009,.9188,-.4401;3.4676,.4395,-1.0447;.2269,2.6383,-1.083;1.1494,2.9877,-.9856;-.1224,3.0159,-1.8998;-.5231,3.4268,1.5199;.3977,3.49,1.8491;.1715,.9024,-.9622;-.4134,3.1645,.5839;-1.9176,-2.7629,1.283; Optimization 15-agua-BF3/ CONF165 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/CONF165/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 4 5 5 5 6 7 7 8 8 8 10 10 10 11 13 14 14 16 17 18 18 18 18 20 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 6 9 37 47 14 8 16 9 12 26 11 13 49 24 16 15 25 17 30 19 20 23 46 27 22 23 43 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 47 46 48 1.4352 1.4115 1.4439 1.4312 1.8263 1.7466 1.7674 0.9854 0.9727 1.8138 0.9814 0.9873 0.965 1.8006 1.031 1.0294 1.0257 1.5328 1.5393 0.9656 1.7832 0.9828 1.7748 0.9648 0.9882 1.847 1.8197 1.7417 0.9812 0.9781 1.7233 1.801 0.9841 0.9825 0.9863 0.9661 1.7544 0.9919 0.9649 1.7909 1.7129 0.9865 0.9723 1.5458 1.7702 0.9859 0.9814 0.9656 0.9734 0.9913 0.9652 1.741 0.9799 0.9782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 9 37 8 7 7 7 9 9 12 11 11 13 6 6 15 7 7 13 19 19 19 20 20 23 22 22 23 11 11 25 8 20 20 28 17 17 17 31 31 32 34 34 35 28 28 28 34 34 37 22 22 40 43 43 44 31 31 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 6 9 37 47 37 47 47 16 9 12 26 12 26 26 13 49 49 15 25 25 13 17 17 20 23 46 23 46 46 23 43 43 25 26 26 24 28 29 29 31 32 38 32 38 38 35 49 49 34 37 38 37 38 38 40 41 41 44 47 47 46 48 48 108.0546 106.2352 112.1887 108.1412 113.4691 108.4343 128.1006 119.8618 110.5789 113.5022 110.2343 97.5289 103.3506 163.5133 101.4679 122.9569 93.1484 106.2877 107.2176 123.1637 104.2617 106.7753 107.3299 104.9672 98.0758 109.5362 98.9666 105.6144 113.0087 106.5633 123.939 125.0164 96.0156 108.2971 92.932 105.1429 102.5238 99.878 109.6588 98.5898 104.5812 164.4182 103.8373 103.9924 104.6244 116.3884 120.9297 90.8728 106.6634 97.8118 121.9246 102.7944 102.4968 104.2334 129.3821 100.35 110.9347 91.1223 113.402 104.5595 113.4364 107.3956 105.2065 106.3824 111.9742 115.9284 106.5884 109.552 103.4952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 10 4 5 10 10 16 18 21 18 14 27 30 33 5 30 21 18 5 10 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 49 6 9 11 13 17 20 22 23 25 28 31 34 37 38 43 46 47 49 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 33 14 8 24 16 30 27 39 21 24 36 45 36 36 36 42 45 42 33 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 3 7 6 1 1 1 7 5 1 5 2 1 3 7 8 2 1 7 3 -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 -2 171.4237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3816 176.2185 176.0095 177.4424 173.8875 175.8612 168.9367 173.0184 178.7222 173.7243 164.8708 181.3693 170.3513 177.2097 170.6626 169.4595 177.4596 189.9981 173.8827 188.6904 170.8713 180.1181 172.2292 175.6897 176.0118 180.3336 182.6551 181.6364 175.4362 175.3794 173.0035 171.2607 183.7124 176.949 178.8261 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 9 9 9 47 47 47 1 1 9 9 37 37 16 16 16 8 8 7 9 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 7 13 13 13 19 19 20 20 46 46 19 19 23 23 46 46 19 19 20 20 23 23 23 23 43 43 22 22 23 23 11 25 20 20 20 29 29 29 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 35 35 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 4 4 4 5 5 5 5 5 5 5 5 5 14 14 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 8 8 8 16 16 26 26 26 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 30 30 30 30 30 30 21 21 21 21 21 21 27 27 27 27 27 27 45 45 45 45 45 45 39 39 39 39 42 42 42 42 26 26 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 36 36 36 36 36 36 6 6 6 9 37 47 9 37 47 9 37 47 15 25 7 12 26 7 12 26 7 12 26 28 34 38 28 34 38 28 34 38 43 44 43 44 43 44 9 12 26 13 17 24 24 24 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 31 32 38 31 32 38 22 43 22 43 22 43 28 29 28 29 28 29 31 48 31 48 31 48 40 41 40 41 44 47 44 47 8 8 34 37 38 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 28 37 38 28 37 38 -145.1466 -29.3557 94.0776 -176.4831 -46.5751 69.034 60.6985 -169.3935 -53.7844 -59.4682 70.4398 -173.9511 28.2343 -83.7587 137.0158 -94.5761 41.3341 7.665 136.0732 -88.0167 -99.0938 29.3143 165.2245 70.0749 -59.8246 -173.8655 -155.9919 74.1086 -39.9323 -51.8476 178.2528 64.2119 -48.1332 77.2749 -175.671 -50.263 73.1567 -161.4353 -71.433 170.3648 36.8461 -5.7976 111.2653 -40.9583 62.0744 -174.3349 -27.9017 -138.1662 83.2297 -27.0348 133.9442 26.1334 22.498 -85.3128 118.8635 12.3964 8.3524 -98.1146 -56.1283 46.7271 -164.2945 -61.4391 24.6534 157.3901 -74.0871 130.8637 -96.3996 32.1232 100.2601 -156.0749 -14.4078 89.2572 -122.7689 -19.1039 132.1877 -119.8857 -100.099 7.8276 -6.8089 101.1177 -91.3526 155.4554 36.7519 -76.44 133.0542 19.8622 -35.1526 80.9413 -138.6841 -22.5902 -110.6473 19.4715 142.1963 -87.6848 10.9383 -102.0692 179.6255 80.0821 -29.5223 71.5996 -27.9438 -137.5482 162.3896 -36.3388 58.3257 45.9502 -152.7781 -58.1137 -68.7538 92.5178 -172.8177 -146.3331 -36.1405 72.5541 -177.2532 -53.5104 56.6823 -71.6699 28.0895 132.0589 -176.919 -77.1596 26.8098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00035 0.00050 0.00075 0.00096 0.00108 0.00117 0.00138 0.00153 0.00161 0.00189 0.00220 0.00224 0.00249 0.00278 0.00305 0.00355 0.00359 0.00378 0.00397 0.00428 0.00469 0.00512 0.00518 0.00523 0.00574 0.00594 0.00640 0.00673 0.00682 0.00722 0.00742 0.00781 0.00794 0.00825 0.00879 0.00893 0.00909 0.00932 0.00970 0.01012 0.01040 0.01056 0.01080 0.01112 0.01158 0.01168 0.01194 0.01220 0.01267 0.01289 0.01329 0.01365 0.01411 0.01480 0.01504 0.01528 0.01575 0.01607 0.01657 0.01684 0.01717 0.01778 0.01801 0.01856 0.01874 0.01901 0.02006 0.02022 0.02096 0.02126 0.02153 0.02291 0.02376 0.02423 0.02624 0.02783 0.02947 0.03155 0.03165 0.03200 0.03342 0.03884 0.03991 0.04214 0.04348 0.04591 0.04697 0.05211 0.05342 0.05491 0.05564 0.05689 0.05931 0.06346 0.06548 0.06635 0.06828 0.07371 0.08477 0.08805 0.09871 0.11412 0.13330 0.14901 0.20558 0.23450 0.26691 0.29492 0.29532 0.31351 0.32639 0.38115 0.38794 0.40139 0.40973 0.41480 0.42462 0.42668 0.43357 0.44006 0.44426 0.44635 0.44941 0.45056 0.45234 0.45743 0.46733 0.47427 0.48304 0.48746 0.49222 0.49343 0.52499 0.52556 0.52704 0.52765 0.52785 0.52815 0.53676 0.79110 Angle between quadratic step and forces= 73.57 degrees. 1 2 3 0.00415103 0.00001939 0.00000000 0.00001682 0.00000780 0.00000780 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 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 2.71211 2.66727 2.72859 2.70467 3.45119 3.30065 3.33997 1.86216 1.83806 3.42762 1.85465 1.86568 1.82353 3.40256 1.94825 1.94531 1.93832 2.89663 2.90889 1.82468 3.36970 1.85721 3.35389 1.82313 1.86750 3.49041 3.43879 3.29133 1.85417 1.84836 3.25655 3.40341 1.85968 1.85666 1.86382 1.82574 3.31527 1.87441 1.82338 3.38422 3.23694 1.86422 1.83740 2.92108 3.34510 1.86309 1.85462 1.82474 1.83941 1.87326 1.82389 3.29004 1.85169 1.84860 1.88591 1.85415 1.95806 1.88742 1.98041 1.89253 2.23578 2.09198 1.92997 1.98099 1.92395 1.70220 1.80381 2.85385 1.77095 2.14600 1.62575 1.85507 1.87130 2.14961 1.81971 1.86358 1.87326 1.83202 1.71174 1.91177 1.72729 1.84332 1.97237 1.85988 2.16314 2.18195 1.67579 1.89014 1.62197 1.83509 1.78938 1.74320 1.91391 1.72072 1.82529 2.86964 1.81230 1.81501 1.82604 2.03136 2.11062 1.58603 1.86163 1.70714 2.12799 1.79410 1.78891 1.81922 2.25814 1.75144 1.93618 1.59038 1.97924 1.82491 1.97984 1.87441 1.83620 1.85672 1.95432 2.02333 1.86032 1.91204 1.80633 2.99191 3.20061 3.07559 3.07195 3.09695 3.03491 3.06936 2.94850 3.01974 3.11929 3.03206 2.87754 3.16549 2.97319 3.09289 2.97863 2.95763 3.09725 3.31609 3.03483 3.29327 2.98227 3.14365 3.00597 3.06636 3.07199 3.14741 3.18793 3.17015 3.06194 3.06095 3.01948 2.98906 3.20639 3.08834 3.12110 -2.53329 -0.51235 1.64196 -3.08021 -0.81289 1.20487 1.05939 -2.95647 -0.93871 -1.03792 1.22941 -3.03602 0.49278 -1.46187 2.39138 -1.65066 0.72142 0.13378 2.37492 -1.53618 -1.72951 0.51163 2.88371 1.22304 -1.04414 -3.03453 -2.72257 1.29344 -0.69695 -0.90491 3.11110 1.12071 -0.84008 1.34870 -3.06604 -0.87725 1.27682 -2.81758 -1.24674 2.97343 0.64309 -0.10119 1.94195 -0.71486 1.08340 -3.04272 -0.48698 -2.41146 1.45263 -0.47185 2.33777 0.45611 0.39266 -1.48899 2.07456 0.21636 0.14578 -1.71242 -0.97962 0.81554 -2.86748 -1.07231 0.43028 2.74698 -1.29306 2.28400 -1.68249 0.56066 1.74987 -2.72402 -0.25146 1.55783 -2.14272 -0.33343 2.30711 -2.09240 -1.74706 0.13662 -0.11884 1.76484 -1.59440 2.71321 0.64144 -1.33413 2.32223 0.34666 -0.61353 1.41269 -2.42049 -0.39427 -1.93116 0.33984 2.48179 -1.53039 0.19091 -1.78144 3.13506 1.39770 -0.51526 1.24965 -0.48771 -2.40067 2.83423 -0.63423 1.01798 0.80198 -2.66648 -1.01428 -1.19998 1.61474 -3.01624 -2.55400 -0.63077 1.26631 -3.09365 -0.93393 0.98929 -1.25088 0.49025 2.30486 -3.08782 -1.34669 0.46792 0.00004 0.00005 0.00007 0.00001 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0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00003 0.00036 -0.00017 -0.00082 0.00070 -0.00021 -0.00000 0.00006 -0.00094 0.00007 0.00001 0.00002 0.00040 0.00013 -0.00037 0.00057 0.00011 0.00207 0.00001 -0.00070 -0.00025 0.00190 0.00004 0.00017 -0.00006 -0.00020 -0.00128 0.00023 0.00013 -0.00014 -0.00034 0.00005 0.00003 0.00012 0.00000 -0.00072 0.00009 0.00005 -0.00057 -0.00001 0.00004 0.00010 -0.00153 -0.00005 -0.00012 0.00016 0.00011 0.00020 0.00015 0.00006 0.00025 0.00005 0.00007 -0.00004 -0.00026 -0.00013 0.00010 0.00026 0.00004 -0.00281 0.00492 0.00013 0.00022 -0.00419 -0.00072 -0.00131 0.00178 0.00249 0.00324 -0.00219 -0.00002 -0.00117 -0.00197 -0.00036 0.00005 0.00020 0.00019 0.00092 0.00352 -0.00056 0.00006 -0.00027 -0.00017 -0.00254 0.00115 0.00187 0.00240 -0.00209 -0.00043 -0.00084 -0.00016 -0.00137 -0.00018 -0.00029 0.00073 -0.00226 0.00572 -0.00008 0.00321 0.00757 -0.00278 -0.00013 -0.00299 -0.00799 0.00022 -0.00125 -0.00043 -0.00790 0.00181 0.00306 0.00103 0.00300 0.00031 -0.01189 -0.00343 -0.00053 -0.00032 -0.00009 0.00071 -0.00140 -0.00009 0.00017 0.00413 0.00178 0.00021 -0.00008 -0.00047 -0.00093 0.00190 0.00155 0.00037 0.00044 -0.00006 0.00070 0.00236 0.00138 0.00001 0.00178 0.00102 0.00171 0.00098 -0.00008 0.00051 -0.00106 -0.00173 0.00206 0.00260 -0.00009 -0.00013 0.00117 -0.00074 -0.00141 -0.00112 0.00096 -0.00017 0.00042 -0.00048 -0.00052 -0.00963 -0.00976 -0.00936 0.00275 0.00135 -0.00008 0.00271 0.00131 -0.00012 0.00240 0.00099 -0.00044 0.00754 0.00201 -0.00313 0.00150 -0.00147 -0.00370 0.00093 -0.00203 -0.00075 0.00388 0.00092 -0.00780 0.00010 -0.00345 -0.00456 0.00335 -0.00021 -0.00707 0.00083 -0.00272 0.00480 0.00472 -0.00126 -0.00134 0.00328 0.00321 0.00338 -0.00057 0.00197 -0.00002 -0.00052 -0.00918 -0.00743 -0.01021 -0.00136 -0.00101 -0.00160 -0.00125 -0.00091 -0.00017 -0.00093 -0.00019 -0.00194 -0.00183 -0.00206 -0.00195 0.00098 0.00039 -0.00043 -0.00102 -0.00352 0.00927 0.00091 -0.00440 0.00839 0.00003 0.00087 0.00013 0.00042 -0.00032 -0.00192 -0.00266 0.00307 0.00412 0.00169 0.00275 0.00043 0.00148 -0.00194 -0.00199 0.00200 0.00195 0.00351 0.00346 0.00416 -0.00558 0.00455 -0.00519 0.00177 0.00258 0.00242 0.00323 0.00805 0.00966 0.00070 0.00010 -0.00188 -0.00454 -0.00514 -0.00711 0.00531 -0.00037 0.00194 0.00240 -0.00329 -0.00097 0.00840 0.00271 0.00503 0.00527 0.00485 -0.00943 -0.00986 0.00108 0.00065 -0.00298 -0.00014 0.00081 -0.00245 0.00039 0.00134 0.00025 0.00003 0.00036 -0.00017 -0.00082 0.00070 -0.00021 -0.00000 0.00006 -0.00094 0.00007 0.00001 0.00002 0.00040 0.00013 -0.00037 0.00057 0.00011 0.00207 0.00001 -0.00070 -0.00026 0.00189 0.00004 0.00016 -0.00006 -0.00020 -0.00128 0.00023 0.00013 -0.00014 -0.00034 0.00004 0.00003 0.00012 0.00000 -0.00072 0.00008 0.00005 -0.00057 -0.00001 0.00004 0.00010 -0.00153 -0.00005 -0.00012 0.00016 0.00011 0.00020 0.00015 0.00006 0.00025 0.00005 0.00007 -0.00004 -0.00025 -0.00013 0.00009 0.00026 0.00005 -0.00282 0.00492 0.00014 0.00022 -0.00419 -0.00073 -0.00132 0.00177 0.00249 0.00323 -0.00219 -0.00003 -0.00118 -0.00196 -0.00037 0.00005 0.00020 0.00018 0.00092 0.00352 -0.00056 0.00006 -0.00028 -0.00017 -0.00254 0.00114 0.00187 0.00240 -0.00209 -0.00043 -0.00084 -0.00016 -0.00137 -0.00018 -0.00029 0.00072 -0.00226 0.00571 -0.00007 0.00319 0.00754 -0.00278 -0.00019 -0.00299 -0.00798 0.00022 -0.00125 -0.00043 -0.00789 0.00181 0.00305 0.00103 0.00300 0.00031 -0.01192 -0.00346 -0.00059 -0.00032 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0.00169 0.00275 0.00043 0.00148 -0.00194 -0.00199 0.00200 0.00195 0.00351 0.00346 0.00413 -0.00556 0.00453 -0.00516 0.00177 0.00258 0.00242 0.00323 0.00805 0.00966 0.00069 0.00010 -0.00188 -0.00455 -0.00514 -0.00712 0.00532 -0.00038 0.00194 0.00241 -0.00329 -0.00097 0.00841 0.00271 0.00503 0.00527 0.00484 -0.00943 -0.00985 0.00107 0.00064 -0.00297 -0.00014 0.00081 -0.00244 0.00039 0.00134 2.71236 2.66730 2.72895 2.70450 3.45037 3.30135 3.33976 1.86216 1.83811 3.42668 1.85471 1.86568 1.82355 3.40297 1.94838 1.94493 1.93889 2.89675 2.91096 1.82469 3.36900 1.85696 3.35579 1.82317 1.86767 3.49035 3.43859 3.29005 1.85440 1.84850 3.25640 3.40308 1.85972 1.85669 1.86394 1.82574 3.31456 1.87450 1.82342 3.38365 3.23693 1.86426 1.83750 2.91954 3.34505 1.86297 1.85478 1.82485 1.83961 1.87341 1.82395 3.29029 1.85173 1.84866 1.88586 1.85390 1.95793 1.88751 1.98067 1.89258 2.23296 2.09691 1.93010 1.98120 1.91976 1.70147 1.80249 2.85562 1.77344 2.14924 1.62355 1.85504 1.87012 2.14765 1.81934 1.86363 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2.97285 0.64506 -0.10121 1.94142 -0.72404 1.07597 -3.05292 -0.48834 -2.41246 1.45103 -0.47309 2.33686 0.45595 0.39173 -1.48918 2.07262 0.21453 0.14372 -1.71437 -0.97864 0.81593 -2.86791 -1.07334 0.42675 2.75627 -1.29216 2.27959 -1.67408 0.56068 1.75073 -2.72389 -0.25104 1.55751 -2.14464 -0.33608 2.31018 -2.08828 -1.74536 0.13936 -0.11841 1.76631 -1.59635 2.71122 0.64344 -1.33218 2.32575 0.35012 -0.60940 1.40714 -2.41597 -0.39944 -1.92939 0.34242 2.48421 -1.52716 0.19896 -1.77179 3.13575 1.39780 -0.51714 1.24510 -0.49285 -2.40779 2.83955 -0.63461 1.01992 0.80439 -2.66977 -1.01524 -1.19157 1.61745 -3.01121 -2.54872 -0.62593 1.25688 -3.10350 -0.93286 0.98993 -1.25385 0.49011 2.30567 -3.09026 -1.34630 0.46926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.026235 0.004155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910208e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2092.7105035264 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) -0.0573450742 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.435184 0.000000 1.411458 2.303821 0.000000 1.443906 2.302902 2.312184 0.000000 1.431248 2.379017 2.376920 2.332448 0.000000 2.945248 4.005936 3.092900 1.826291 3.650683 0.000000 4.655824 5.718116 5.378512 4.691754 3.459394 5.063563 0.000000 3.690127 4.992637 4.007249 3.863830 2.729428 3.991294 1.813818 0.000000 2.754739 4.020054 3.201253 3.109087 1.746628 3.606353 2.230854 0.987274 0.000000 4.931180 5.839284 5.901137 4.155770 4.353454 4.206039 2.825910 3.595127 3.701099 0.000000 4.698783 5.784674 5.465341 3.867879 4.235027 3.544577 2.842029 3.125627 3.342266 1.030970 0.000000 4.109078 5.408834 4.149479 4.492585 3.173695 4.560353 2.474960 0.964968 1.562132 4.535163 4.024096 0.000000 4.943093 5.865373 5.917568 4.453695 4.088643 4.715040 1.950291 3.128046 3.307126 1.029411 1.626495 4.028223 0.000000 3.882227 4.977222 3.903416 2.783126 4.473414 0.972657 5.375083 4.305384 4.127278 4.346010 3.546272 4.840662 4.942160 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6.577942 5.846960 4.203414 6.995397 3.148790 4.467096 4.245080 4.486070 5.099207 4.977835 3.630439 7.593055 8.148063 2.756967 1.774804 4.400144 4.980897 4.278486 5.937281 6.190569 5.389143 6.055496 6.572696 5.522096 4.535604 3.772679 5.125292 0.000000 5.392153 5.703741 6.375202 5.992527 4.062805 7.222145 3.460832 4.499815 4.210868 5.195178 5.685577 4.849385 4.328614 7.871827 8.337405 3.314936 2.387182 3.687543 4.307794 3.736702 5.151236 5.513874 4.598424 6.463343 6.937433 5.812535 4.314667 3.681538 4.838575 0.991895 0.000000 6.390416 6.663418 7.517482 6.712480 5.143549 7.865723 3.916073 5.364649 5.193830 5.058024 5.770019 5.866297 4.214815 8.445427 9.036362 3.366505 2.416885 4.657949 5.074919 4.581580 6.542941 6.833975 5.894716 6.825055 7.382587 6.347110 4.936396 4.253304 5.643825 0.964889 1.569632 0.000000 3.715446 4.071894 4.982815 2.848597 3.629162 3.740230 4.264459 4.586239 4.093204 2.570767 3.021294 5.506307 3.025309 4.308065 5.172269 4.155436 4.161405 6.909057 7.634877 6.183601 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6.967556 6.491455 7.658798 6.569509 6.018582 6.037311 5.056314 4.618940 5.720964 0.000000 4.464266 3.188100 4.856526 5.487043 4.919434 7.159497 8.134358 7.598124 6.623154 8.651363 8.763038 7.825111 8.507230 8.124306 8.324244 8.514340 7.996101 4.492576 5.000902 3.939843 3.310981 2.357838 3.534883 9.041773 8.697722 8.533433 3.304525 3.883029 2.382553 7.230882 6.807379 7.844691 6.710704 6.138183 6.253236 5.195308 4.926503 5.896819 0.965608 0.000000 2.966843 1.813730 3.334882 4.092907 3.521276 5.720983 6.881388 6.180991 5.202243 7.427867 7.431500 6.410094 7.305581 6.679818 6.849184 7.351732 6.951706 4.602677 5.339001 4.057533 3.188768 2.288951 3.559185 7.590182 7.230303 7.067672 3.333355 3.522253 2.403380 6.470525 6.094040 7.213167 5.667587 5.175056 5.093731 4.376053 3.877583 5.114267 0.973373 1.540429 0.000000 3.655199 4.035006 3.859228 4.937576 2.715013 6.130284 4.565269 3.947907 3.304250 6.533141 6.465990 3.769401 5.940798 6.884813 6.952102 5.213382 4.820571 3.904219 4.827918 4.054275 2.706551 3.067778 2.984860 6.458990 6.553648 5.584346 4.578679 4.292345 4.312675 4.524137 3.810981 5.347237 6.120993 5.487297 5.755497 4.238656 3.490409 4.261054 4.169816 4.928662 3.916472 0.000000 3.965078 4.002975 4.156720 5.335913 3.257475 6.679202 5.450920 4.883270 4.167044 7.260694 7.246669 4.738424 6.704195 7.495731 7.562983 6.033497 5.552228 3.378758 4.265092 3.570945 1.723290 2.160038 2.122441 7.296841 7.323554 6.457588 4.218571 4.147653 3.864882 5.002351 4.233830 5.753461 6.555872 5.867320 6.181968 4.496311 3.843675 4.605131 3.494941 4.232146 3.445411 0.991289 0.000000 4.099030 4.630281 3.990496 5.374971 3.263950 6.353222 4.873679 4.017727 3.515038 7.004849 6.819115 3.612922 6.410453 7.036090 6.978874 5.624159 5.348635 4.721788 5.607984 4.955859 3.196066 3.613301 3.640875 6.609632 6.703541 5.686769 5.520358 5.245645 5.199791 5.241564 4.522262 6.066974 6.798981 6.243693 6.370249 5.113906 4.310422 5.115733 4.706784 5.546772 4.500755 0.965160 1.566488 0.000000 5.475424 5.670837 6.203073 6.427985 4.203149 7.742286 4.439726 4.942016 4.549603 6.515121 6.830784 5.007711 5.679282 8.459810 8.771155 4.604375 3.815796 2.789827 3.473332 3.214838 3.865762 4.454504 3.347996 7.333697 7.710637 6.543351 4.312642 3.976959 4.641514 2.700789 1.712915 3.163227 6.352395 5.493981 6.420549 3.892519 3.732062 3.340357 5.792232 6.202919 5.605984 2.821267 3.044298 3.467511 0.000000 5.557838 5.500552 6.339216 6.563562 4.431555 8.034345 5.178562 5.626918 5.105150 6.987557 7.355517 5.744107 6.223754 8.819278 9.154029 5.301339 4.459363 1.819728 2.501386 2.327482 3.355455 3.920528 2.658352 7.923554 8.220347 7.170593 3.643072 3.495963 4.008804 3.114064 2.202860 3.474574 6.476092 5.559757 6.544686 3.835474 3.789745 3.409204 5.287199 5.589222 5.206163 3.058077 2.975369 3.814308 0.979871 0.000000 2.035774 2.705960 2.608627 3.218229 0.985413 4.493413 3.778295 3.023712 2.114894 5.154314 5.049689 3.207978 4.750652 5.297922 5.482026 4.430435 4.179448 4.526144 5.489332 4.290047 3.676333 3.588491 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7.581885 7.852468 6.683818 6.274508 6.900859 6.837130 6.349258 6.691769 4.779048 6.155107 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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0.2732342 0.1701157 0.1375784 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= 7.93D-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= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94365501711 -1471.94365502 1 1.467081595671e+03 -7.669390263269e+03 2.637695060819e+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= 7.10D+01 1.18D+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= 2.87D+00 1.26D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.10D-02 1.61D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.49D-04 8.00D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.71D-07 4.66D-05. 92 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 3.26D-10 1.08D-06. 9 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.95D-13 3.47D-08. 2 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.98D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 838 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.469 2.297 187.590 1.355 -0.781 181.853 176.418 2.534 174.491 1.865 1.520 171.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29879.700S Fri Jul 19 06:12:06 2024 -24.65170 -24.64316 -24.63796 -19.17059 -19.13184 -19.13134 -19.13097 -19.13056 -19.12931 -19.12930 -19.12837 -19.12425 -19.12424 -19.12306 -19.12045 -19.11587 -19.11445 -19.11181 -6.85399 -1.19805 -1.15726 -1.15055 -1.07573 -1.02968 -1.02639 -1.02373 -1.02239 -1.02060 -1.01880 -1.01841 -1.01131 -1.00969 -1.00370 -1.00128 -0.99872 -0.99457 -0.99064 -0.58180 -0.57119 -0.56157 -0.54558 -0.54280 -0.54180 -0.54071 -0.53946 -0.53826 -0.53624 -0.53438 -0.53319 -0.53097 -0.52988 -0.52585 -0.52309 -0.51906 -0.49751 -0.49401 -0.44402 -0.44138 -0.43784 -0.43056 -0.42545 -0.42193 -0.42039 -0.41763 -0.41299 -0.40891 -0.40127 -0.40000 -0.39663 -0.39487 -0.39103 -0.38781 -0.38261 -0.38050 -0.37257 -0.37049 -0.35468 -0.33500 -0.33310 -0.32993 -0.32872 -0.32862 -0.32806 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3.17189 3.18424 3.19058 3.19586 3.20480 3.21973 3.24099 3.27776 3.30053 3.30364 3.31268 3.31609 3.31896 3.32711 3.32960 3.33481 3.34446 3.34960 3.35869 3.36878 3.37771 3.38178 3.50131 3.55974 3.66921 3.68466 3.68882 3.69907 3.71746 3.72206 3.72704 3.73218 3.74540 3.75524 3.76746 3.77719 3.77890 3.78863 3.81559 3.81945 3.82755 3.85020 3.85577 3.87638 3.88875 3.90984 3.91222 3.91534 3.91761 3.92628 3.92869 3.93462 3.93923 3.94380 3.95033 3.95417 3.95846 3.96284 3.96782 3.97319 3.98775 4.00950 4.10448 4.21051 4.23308 4.39246 4.66224 4.66816 4.98756 4.99394 5.00839 5.01672 5.02352 5.02775 5.02949 5.03198 5.04790 5.05922 5.06638 5.10340 5.20813 5.21499 5.23486 5.37360 5.38195 5.38916 5.39910 5.40983 5.41860 5.44819 5.44995 5.45708 5.46293 5.48007 5.50437 5.51092 5.52904 5.64124 5.64521 5.65869 5.65996 5.66707 5.66962 5.68036 5.68752 5.69552 5.70832 5.72225 5.72911 5.73817 5.75396 5.75809 5.77688 6.35329 6.39001 6.41552 6.42334 6.45375 6.50172 6.54903 6.63228 6.76018 14.58716 49.88093 49.89016 49.89285 49.90827 49.91614 49.92678 49.93064 49.93423 49.94075 49.94395 49.95001 49.96820 49.97770 49.98887 50.00391 66.84860 66.85462 66.87104 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 1.010652 -0.477902 -0.445429 -0.479143 -0.887993 0.334164 0.357074 -0.705728 0.377351 -0.649476 0.467481 0.349697 0.443166 -0.682122 0.319528 -0.739077 0.431911 -0.759107 0.355020 0.398945 -0.790599 0.427073 0.372814 -0.769649 0.437524 0.363649 -0.686016 0.398746 0.295256 -0.807147 0.431635 0.346255 -0.656794 0.362867 0.296624 -0.807011 0.385989 0.431457 -0.635134 0.300718 0.300634 -0.795020 0.437016 0.336454 -0.705667 0.365244 0.484570 0.348404 0.511097 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.010652 -0.477902 -0.445429 -0.479143 -0.403423 0.021320 0.772268 -0.028430 0.049908 -0.005142 0.009287 0.031524 0.007986 -0.029258 0.002697 0.010436 -0.033782 -0.021550 0.007981 0.00000 1.65092677e+00 1.85263471e+00 -9.44445531e-01 1.90469117e+02 2.29702226e+00 1.87589933e+02 1.35542495e+00 -7.80842379e-01 1.81853278e+02 -9.9956 -0.0009 -0.0007 0.0010 1.7176 7.6702 20.2809 27.1010 28.7888 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 18.9470 27.0493 28.7052 38.2469 39.2548 43.1460 50.2995 55.1853 57.1723 61.2806 63.6491 66.9156 76.1709 78.2631 87.4614 92.4371 98.2065 124.5455 127.1618 138.8440 145.3415 152.1796 163.2649 164.3557 170.4592 172.7934 180.5069 193.1890 195.2242 198.1519 202.7856 208.7717 221.8082 224.0682 231.7540 241.8883 248.8430 255.1325 263.3874 273.3339 277.3745 281.3268 288.3894 298.6356 306.8491 313.4338 320.6730 336.7618 350.1151 350.3468 365.3409 372.1106 401.0180 433.2939 456.6357 469.5563 469.8078 477.8685 486.5129 492.2799 509.1057 513.2268 520.2788 537.2382 566.2072 572.2992 594.9782 600.7457 618.8425 625.0843 646.1381 651.7211 659.6837 671.4594 685.6151 707.0489 733.0963 738.3988 750.0709 759.6585 784.2715 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF165/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/ CONF165 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 2092.7105035264 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) -0.0573450742 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435184 0.000000 1.411458 2.303821 0.000000 1.443906 2.302902 2.312184 0.000000 1.431248 2.379017 2.376920 2.332448 0.000000 2.945248 4.005936 3.092900 1.826291 3.650683 0.000000 4.655824 5.718116 5.378512 4.691754 3.459394 5.063563 0.000000 3.690127 4.992637 4.007249 3.863830 2.729428 3.991294 1.813818 0.000000 2.754739 4.020054 3.201253 3.109087 1.746628 3.606353 2.230854 0.987274 0.000000 4.931180 5.839284 5.901137 4.155770 4.353454 4.206039 2.825910 3.595127 3.701099 0.000000 4.698783 5.784674 5.465341 3.867879 4.235027 3.544577 2.842029 3.125627 3.342266 1.030970 0.000000 4.109078 5.408834 4.149479 4.492585 3.173695 4.560353 2.474960 0.964968 1.562132 4.535163 4.024096 0.000000 4.943093 5.865373 5.917568 4.453695 4.088643 4.715040 1.950291 3.128046 3.307126 1.029411 1.626495 4.028223 0.000000 3.882227 4.977222 3.903416 2.783126 4.473414 0.972657 5.375083 4.305384 4.127278 4.346010 3.546272 4.840662 4.942160 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7.810453 6.957350 6.509346 5.719072 8.518962 8.603712 6.434738 8.013419 8.700393 8.796488 7.428232 6.826346 2.811847 3.489291 3.045128 0.000000 4.418377 3.726408 4.669758 5.766204 4.276651 7.352987 7.105328 6.573615 5.700285 8.374268 8.445726 6.585978 7.977384 8.275458 8.386228 7.576480 7.011819 3.183280 3.863617 3.115589 0.981187 0.000000 5.200251 4.676117 5.664111 6.488898 4.645295 8.102117 6.833478 6.643655 5.871094 8.359938 8.559013 6.655678 7.809783 9.000377 9.190155 7.186366 6.486304 1.847047 2.516367 2.184213 0.978112 1.555903 0.000000 4.662813 5.956703 5.035640 3.898769 4.356980 3.017362 3.275778 2.759602 3.156344 2.555545 1.532832 3.445420 2.897541 2.762551 3.222252 3.705658 4.505381 9.025918 9.915152 8.641769 8.772632 8.619625 8.889492 0.000000 4.269743 5.540448 4.537002 3.350674 4.272423 2.147802 3.981239 3.181619 3.346515 3.058151 2.081580 3.825411 3.552912 1.783167 2.294247 4.459429 5.161538 9.170412 10.075686 8.725220 8.722757 8.471260 8.907740 0.984100 0.000000 4.198227 5.553694 4.514930 3.728865 3.706914 3.140510 2.625012 1.800559 2.295451 2.815378 1.940299 2.464569 2.833689 3.103875 3.416399 3.263818 4.014197 8.340991 9.247206 8.031269 7.994638 7.908065 8.134207 0.982503 1.555826 0.000000 4.514650 3.637906 5.626332 5.224737 4.208749 7.031065 6.362418 6.582465 5.723313 6.770332 7.226326 7.051302 6.472421 7.955267 8.452057 6.401328 5.672595 2.720675 3.217105 1.741699 3.869440 3.496478 3.313657 7.993239 7.942974 7.534035 0.000000 3.980133 3.346404 5.213563 4.563985 3.532897 6.323902 5.462899 5.771657 4.946587 5.791031 6.267889 6.314559 5.490381 7.215624 7.759798 5.470912 4.773147 3.085185 3.711428 2.197266 4.206668 3.894801 3.705890 7.087694 7.082579 6.652904 0.986292 0.000000 4.009652 2.960250 4.992474 4.843218 3.937651 6.665141 6.558494 6.510482 5.587171 6.989642 7.323310 6.922951 6.751613 7.619463 8.040624 6.728205 6.084365 3.062417 3.648111 2.186477 3.420950 2.849105 3.082757 7.934066 7.785280 7.456363 0.966139 1.545113 0.000000 5.483147 5.844708 6.577942 5.846960 4.203414 6.995397 3.148790 4.467096 4.245080 4.486070 5.099207 4.977835 3.630439 7.593055 8.148063 2.756967 1.774804 4.400144 4.980897 4.278486 5.937281 6.190569 5.389143 6.055496 6.572696 5.522096 4.535604 3.772679 5.125292 0.000000 5.392153 5.703741 6.375202 5.992527 4.062805 7.222145 3.460832 4.499815 4.210868 5.195178 5.685577 4.849385 4.328614 7.871827 8.337405 3.314936 2.387182 3.687543 4.307794 3.736702 5.151236 5.513874 4.598424 6.463343 6.937433 5.812535 4.314667 3.681538 4.838575 0.991895 0.000000 6.390416 6.663418 7.517482 6.712480 5.143549 7.865723 3.916073 5.364649 5.193830 5.058024 5.770019 5.866297 4.214815 8.445427 9.036362 3.366505 2.416885 4.657949 5.074919 4.581580 6.542941 6.833975 5.894716 6.825055 7.382587 6.347110 4.936396 4.253304 5.643825 0.964889 1.569632 0.000000 3.715446 4.071894 4.982815 2.848597 3.629162 3.740230 4.264459 4.586239 4.093204 2.570767 3.021294 5.506307 3.025309 4.308065 5.172269 4.155436 4.161405 6.909057 7.634877 6.183601 7.408464 7.021246 7.234266 4.112553 4.018796 4.233313 4.980236 4.094726 5.111076 4.670768 5.245016 5.275763 0.000000 3.554627 3.766037 4.921861 3.068480 3.232588 4.292051 4.019941 4.483774 3.904052 2.937803 3.491322 5.361794 3.066733 4.963677 5.752865 3.881518 3.667673 5.961896 6.670358 5.241987 6.650741 6.314225 6.397091 4.591932 4.598040 4.518607 4.108810 3.186228 4.333673 3.871370 4.401702 4.474626 0.986503 0.000000 2.923631 3.378180 4.119038 1.904068 3.112550 2.883640 4.355733 4.278706 3.689562 2.953052 3.088301 5.144790 3.414506 3.558748 4.375721 4.463057 4.531268 6.939202 7.726563 6.223451 7.062714 6.614305 7.012538 3.841812 3.557807 3.913314 4.998894 4.170422 4.945436 5.091603 5.524835 5.807134 0.972313 1.530821 0.000000 3.493350 3.482406 4.842889 3.732158 2.751275 5.265875 3.916286 4.440123 3.741981 4.060385 4.581049 5.138772 3.739424 6.052222 6.680088 3.851834 3.265001 4.214358 4.939571 3.553755 5.164213 4.962764 4.782826 5.516385 5.627469 5.137429 2.739845 1.754367 3.112718 2.758603 3.010681 3.415296 2.732639 1.770152 2.960071 0.000000 2.636403 2.865710 3.932133 3.064652 1.767436 4.600434 3.505224 3.678035 2.882692 3.973463 4.281838 4.324437 3.643597 5.414332 5.951798 3.686985 3.235561 4.313440 5.155134 3.747221 4.726561 4.520017 4.512636 4.977934 5.038313 4.497186 3.060269 2.161321 3.163538 3.040821 3.114458 3.867106 2.831103 2.042991 2.759969 0.985905 0.000000 4.187080 4.333028 5.461582 4.463809 3.178839 5.851774 3.493243 4.355395 3.812489 4.011201 4.616363 5.023330 3.475664 6.567533 7.186048 3.289509 2.540455 4.107160 4.791082 3.612209 5.375625 5.347808 4.901793 5.618216 5.892825 5.186314 3.221029 2.295952 3.739965 1.790852 2.161918 2.442474 3.270470 2.340225 3.633184 0.981424 1.556175 0.000000 3.885019 2.786962 4.111760 5.059008 4.317326 6.661307 7.598947 6.918901 5.956943 8.312361 8.337497 7.067860 8.132025 7.612885 7.737734 8.068258 7.604923 4.448480 5.088044 4.009567 2.778785 1.801010 3.214773 8.489888 8.153755 7.923246 3.558411 3.966149 2.622349 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7.581885 7.852468 6.683818 6.274508 6.900859 6.837130 6.349258 6.691769 4.779048 6.155107 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:-.4564,-1.915,-.06;.568,-2.371,.8358;-.5703,-2.8533,-1.1082;-1.688,-1.931,.6935;-.2212,-.5784,-.5145;-3.3689,-2.3234,.0971;-1.9253,2.3507,-1.2101;-2.0306,.7539,-2.064;-1.3933,.2097,-1.5419;-3.541,1.7731,1.0352;-3.9883,1.1583,.3389;-1.7898,.6374,-2.9911;-2.8925,2.3516,.4834;-4.3144,-2.3416,-.1304;-4.371,-2.8992,-.9167;-2.0065,3.0716,-.5491;-1.0938,3.2362,-.2238;4.413,1.3224,.3892;5.2123,1.7092,.7664;3.9177,.9118,1.1393;4.1998,-.9487,-1.2549;3.917,-1.6517,-.6315;4.4032,-.1749,-.6922;-4.4711,.3208,-.8507;-4.4924,-.6303,-.599;-3.6772,.4074,-1.423;2.8918,.0454,2.2485;1.9903,.3991,2.0614;2.8778,-.8552,1.899;.5643,3.4551,.3701;1.2927,3.1822,-.2454;.8406,4.2865,.7744;-2.0786,.2421,2.4934;-1.1771,.6104,2.3355;-2.0597,-.5937,1.9969;.4011,1.0127,1.642;.2084,.472,.8404;.4575,1.9346,1.3102;3.2539,-2.9723,.3979;3.6591,-3.0173,1.2732;2.3156,-2.771,.561;1.8339,-.0409,-2.2055;2.7048,-.4321,-1.9388;1.7035,-.2737,-3.133;2.5106,2.5285,-1.2569;3.2226,2.2067,-.6655;.5536,-.4993,-1.1183;2.18,1.7116,-1.6815;-2.9732,1.1706,1.6408; 0.2732342 0.1701157 0.1375784 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= 7.93D-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= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94365501710 -1471.94365502 1 1.467081570125e+03 -7.669390260924e+03 2.637695084020e+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. PT320.400S Fri Jul 19 06:12:29 2024 -24.65170 -24.64316 -24.63796 -19.17058 -19.13184 -19.13134 -19.13097 -19.13057 -19.12931 -19.12930 -19.12837 -19.12425 -19.12424 -19.12306 -19.12045 -19.11587 -19.11445 -19.11181 -6.85399 -1.19805 -1.15726 -1.15055 -1.07573 -1.02968 -1.02639 -1.02373 -1.02239 -1.02060 -1.01880 -1.01841 -1.01131 -1.00969 -1.00370 -1.00128 -0.99872 -0.99457 -0.99064 -0.58180 -0.57119 -0.56157 -0.54558 -0.54280 -0.54180 -0.54072 -0.53946 -0.53826 -0.53624 -0.53438 -0.53319 -0.53097 -0.52988 -0.52585 -0.52309 -0.51906 -0.49751 -0.49401 -0.44402 -0.44138 -0.43784 -0.43056 -0.42545 -0.42193 -0.42039 -0.41763 -0.41299 -0.40891 -0.40127 -0.40000 -0.39663 -0.39487 -0.39103 -0.38781 -0.38261 -0.38050 -0.37257 -0.37049 -0.35468 -0.33500 -0.33310 -0.32993 -0.32872 -0.32862 -0.32806 -0.32756 -0.32684 -0.32597 -0.32394 -0.31860 -0.31768 -0.31707 -0.31666 -0.00878 0.01013 0.01991 0.02495 0.04408 0.04941 0.05853 0.06843 0.07153 0.07458 0.09236 0.09600 0.10060 0.10460 0.10906 0.11393 0.11571 0.11798 0.12407 0.12982 0.13395 0.13636 0.14118 0.14497 0.14948 0.15286 0.15724 0.16138 0.16301 0.16943 0.17328 0.17587 0.17787 0.17846 0.18316 0.18645 0.19368 0.19820 0.19968 0.20483 0.20711 0.21249 0.21880 0.22179 0.22344 0.22389 0.22965 0.23222 0.23464 0.23915 0.24189 0.24480 0.24726 0.25050 0.25373 0.25859 0.26001 0.26540 0.26815 0.26944 0.27165 0.27375 0.27637 0.27768 0.27823 0.28058 0.28370 0.28661 0.28884 0.29051 0.29310 0.29617 0.30097 0.30324 0.30479 0.30756 0.30806 0.31307 0.31830 0.32268 0.32558 0.34203 0.35048 0.36137 0.36301 0.36820 0.37529 0.37729 0.38685 0.39360 0.39930 0.40889 0.41500 0.42599 0.44374 0.44991 0.45448 0.46057 0.47072 0.47337 0.48391 0.48770 0.49350 0.50451 0.50665 0.51819 0.52030 0.52429 0.53158 0.53519 0.54325 0.54797 0.55145 0.55548 0.56399 0.57043 0.57385 0.57920 0.58882 0.59133 0.60103 0.60573 0.60803 0.61165 0.62419 0.63208 0.63427 0.64141 0.64736 0.65230 0.66204 0.66596 0.66914 0.67596 0.68085 0.68768 0.69054 0.70393 0.70637 0.71159 0.72656 0.75537 0.77365 0.82910 0.95457 0.96663 0.97555 0.97895 0.98064 0.98289 0.98493 0.99265 0.99638 1.00460 1.00628 1.01025 1.01605 1.01716 1.02823 1.02927 1.03089 1.03326 1.04038 1.04228 1.05071 1.05540 1.06380 1.06677 1.07937 1.08209 1.08444 1.08574 1.09265 1.09507 1.09994 1.10779 1.11169 1.12009 1.12416 1.12699 1.13115 1.14393 1.14730 1.15401 1.16707 1.18396 1.18731 1.19535 1.20683 1.22549 1.23855 1.25156 1.26450 1.27241 1.27286 1.28252 1.29225 1.29925 1.30258 1.30801 1.31967 1.32330 1.33026 1.33138 1.33684 1.34001 1.34457 1.34918 1.35633 1.36209 1.36529 1.37305 1.37710 1.39275 1.39783 1.40158 1.40260 1.41075 1.41500 1.41866 1.42812 1.43320 1.44447 1.44839 1.45082 1.45625 1.46441 1.47188 1.47762 1.48154 1.49319 1.50313 1.50793 1.51555 1.51765 1.53671 1.53725 1.54071 1.55049 1.56037 1.56382 1.57547 1.57827 1.59254 1.59531 1.60478 1.61691 1.61958 1.62716 1.63466 1.64071 1.65451 1.66544 1.67085 1.68514 1.68732 1.69674 1.71011 1.71687 1.71991 1.72560 1.73599 1.75445 1.75704 1.76753 1.77052 1.78209 1.78236 1.78713 1.79941 1.81426 1.82935 1.83530 1.83718 1.85013 1.87609 1.90458 2.01100 2.02899 2.04082 2.04869 2.05311 2.05609 2.07598 2.08832 2.11960 2.14029 2.16300 2.20568 2.21619 2.22699 2.22926 2.25473 2.26687 2.27824 2.28987 2.29593 2.32368 2.33422 2.34888 2.35734 2.37306 2.37941 2.39616 2.40747 2.41436 2.42894 2.45169 2.45941 2.46685 2.47580 2.51709 2.54258 2.55078 2.56009 2.57078 2.58102 2.59043 2.60364 2.62359 2.68037 2.68492 2.69344 2.70295 2.71596 2.72287 2.73263 2.74034 2.74858 2.76210 2.76478 2.78550 2.78776 2.79263 2.81375 2.82602 2.84511 2.85212 2.85853 2.89050 2.89317 2.89930 2.94537 2.96200 3.06791 3.07877 3.08765 3.08886 3.09272 3.09868 3.10120 3.10561 3.11056 3.11453 3.11633 3.12498 3.12556 3.12787 3.13690 3.14230 3.14650 3.14852 3.15373 3.15661 3.16593 3.17144 3.17189 3.18424 3.19058 3.19586 3.20480 3.21973 3.24099 3.27776 3.30053 3.30364 3.31268 3.31609 3.31896 3.32711 3.32960 3.33481 3.34446 3.34960 3.35869 3.36878 3.37771 3.38178 3.50131 3.55974 3.66921 3.68466 3.68882 3.69907 3.71746 3.72206 3.72704 3.73218 3.74540 3.75524 3.76746 3.77719 3.77890 3.78863 3.81559 3.81945 3.82755 3.85020 3.85577 3.87638 3.88875 3.90984 3.91222 3.91534 3.91761 3.92628 3.92869 3.93462 3.93923 3.94380 3.95033 3.95417 3.95846 3.96284 3.96782 3.97319 3.98775 4.00950 4.10448 4.21051 4.23308 4.39246 4.66224 4.66816 4.98756 4.99394 5.00839 5.01672 5.02352 5.02775 5.02949 5.03198 5.04790 5.05923 5.06638 5.10340 5.20813 5.21499 5.23486 5.37360 5.38195 5.38916 5.39910 5.40983 5.41860 5.44819 5.44995 5.45708 5.46293 5.48007 5.50437 5.51092 5.52904 5.64124 5.64521 5.65869 5.65996 5.66707 5.66962 5.68036 5.68752 5.69552 5.70832 5.72225 5.72911 5.73817 5.75396 5.75809 5.77688 6.35329 6.39001 6.41552 6.42334 6.45375 6.50172 6.54903 6.63228 6.76018 14.58716 49.88093 49.89016 49.89285 49.90827 49.91614 49.92678 49.93064 49.93423 49.94075 49.94394 49.95001 49.96820 49.97770 49.98887 50.00391 66.84860 66.85463 66.87104 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 1.010653 -0.477902 -0.445430 -0.479143 -0.887993 0.334164 0.357074 -0.705728 0.377351 -0.649474 0.467481 0.349697 0.443165 -0.682121 0.319528 -0.739077 0.431911 -0.759108 0.355021 0.398945 -0.790599 0.427073 0.372814 -0.769650 0.437524 0.363649 -0.686016 0.398746 0.295255 -0.807147 0.431634 0.346255 -0.656795 0.362867 0.296624 -0.807011 0.385989 0.431457 -0.635134 0.300718 0.300634 -0.795020 0.437016 0.336454 -0.705667 0.365244 0.484569 0.348404 0.511096 0.00000 4.1962 4.7089 -2.4005 6.7487 -139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560 -6.7894 -3.1784 9.9678 14.5547 24.4763 6.4560 167.2153 63.0680 -111.0663 25.4375 -2.3894 53.9975 -8.2632 -15.3103 60.6232 -28.4760 -5974.7736 -2867.3073 -1329.6740 416.3018 493.5025 260.6186 155.5344 54.0407 -10.1565 -1429.1587 -1255.6469 -705.0960 63.8451 207.9882 -18.0356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.943655 RMSD=3.061e-09 Dipole=-0.5141502,2.3871645,1.0425369 Quadrupole=-2.540939,-12.8039034,15.3448424,-5.0232282,15.0756579,7.6705618 PG=C01 [X(B1F3H30O15)] 0 0.8752889528 -0.9373296446 -1.4765910587 0 2.2156633329 -0.8706487909 -0.9679616886 0 0.9239997723 -0.7110552909 -2.8689423849 0 0.4270052998 -2.2921569762 -1.2567052634 0 -0.0098488177 -0.0499568045 -0.7855264074 0 -0.6729260769 -3.3001560044 -2.3099994268 0 -3.2437301545 0.0903460232 0.4350204909 0 -2.6920129296 -0.0118483728 -1.2898269738 0 -1.711054109 -0.0361872396 -1.1810251466 0 -2.9273368798 -2.6185981482 1.1748067385 0 -3.1392616736 -2.7376404874 0.1729010095 0 -2.8750758225 0.6761900647 -1.9411754404 0 -3.1161871466 -1.6232758366 1.3574456574 0 -1.3702832985 -3.8637978889 -2.6869114335 0 -1.4065529583 -3.6242333964 -3.6215962221 0 -3.4535318724 -0.1214319833 1.3700872814 0 -2.8254290267 0.4088496455 1.9087645475 0 2.182804525 3.4414204336 2.1990742859 0 2.6222384417 3.9318266707 2.9041675922 0 2.453090924 2.4964910509 2.302370375 0 2.7364633089 3.5047123789 -0.5569992868 0 3.2698702399 2.6933067316 -0.6978010557 0 2.633041693 3.5773905487 0.4129104958 0 -3.4533692875 -2.6641037487 -1.3255987969 0 -2.7613973169 -3.1459998948 -1.832949239 0 -3.250481143 -1.7139302013 -1.4716073313 0 2.8259670887 0.7978706758 2.2066145375 0 1.9424281394 0.3664035305 2.1293698841 0 3.2248300733 0.6951646858 1.3326667598 0 -1.6329165305 1.3437986112 2.8327310126 0 -1.2666733268 2.1518710729 2.3891755822 0 -1.7956599707 1.5831765526 3.7531789575 0 -0.3845966659 -2.9229301362 1.3999719783 0 -0.1049188833 -2.0461640348 1.7552896504 0 -0.0702249134 -2.8928090585 0.4803769342 0 0.3514506535 -0.3443917291 1.9259835866 0 0.2102249131 -0.1897983663 0.9625702926 0 -0.3352346468 0.2010245297 2.3666398121 0 4.1245119074 1.156492196 -1.0869336264 0 4.8008763519 0.918764369 -0.4400826142 0 3.4676054486 0.4394532191 -1.0447069315 0 0.2268738796 2.6383036859 -1.0830387718 0 1.149427147 2.987671268 -0.9856149809 0 -0.1223582765 3.0158558719 -1.8997553234 0 -0.5230538122 3.4268231918 1.519919979 0 0.3977168633 3.490031366 1.8490607796 0 0.171502199 0.9023696754 -0.9622326213 0 -0.4133957179 3.1645328267 0.5839058226 0 -1.9175976947 -2.7628611224 1.2829947937 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:.8753,-.9373,-1.4766;2.2157,-.8706,-.968;.924,-.7111,-2.8689;.427,-2.2922,-1.2567;-.0098,-.05,-.7855;-.6729,-3.3002,-2.31;-3.2437,.0903,.435;-2.692,-.0118,-1.2898;-1.7111,-.0362,-1.181;-2.9273,-2.6186,1.1748;-3.1393,-2.7376,.1729;-2.8751,.6762,-1.9412;-3.1162,-1.6233,1.3574;-1.3703,-3.8638,-2.6869;-1.4066,-3.6242,-3.6216;-3.4535,-.1214,1.3701;-2.8254,.4088,1.9088;2.1828,3.4414,2.1991;2.6222,3.9318,2.9042;2.4531,2.4965,2.3024;2.7365,3.5047,-.557;3.2699,2.6933,-.6978;2.633,3.5774,.4129;-3.4534,-2.6641,-1.3256;-2.7614,-3.146,-1.8329;-3.2505,-1.7139,-1.4716;2.826,.7979,2.2066;1.9424,.3664,2.1294;3.2248,.6952,1.3327;-1.6329,1.3438,2.8327;-1.2667,2.1519,2.3892;-1.7957,1.5832,3.7532;-.3846,-2.9229,1.4;-.1049,-2.0462,1.7553;-.0702,-2.8928,.4804;.3515,-.3444,1.926;.2102,-.1898,.9626;-.3352,.201,2.3666;4.1245,1.1565,-1.0869;4.8009,.9188,-.4401;3.4676,.4395,-1.0447;.2269,2.6383,-1.083;1.1494,2.9877,-.9856;-.1224,3.0159,-1.8998;-.5231,3.4268,1.5199;.3977,3.49,1.8491;.1715,.9024,-.9622;-.4134,3.1645,.5839;-1.9176,-2.7629,1.283; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF165/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/ CONF165 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 2092.7105035264 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) -0.0573450742 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435184 0.000000 1.411458 2.303821 0.000000 1.443906 2.302902 2.312184 0.000000 1.431248 2.379017 2.376920 2.332448 0.000000 2.945248 4.005936 3.092900 1.826291 3.650683 0.000000 4.655824 5.718116 5.378512 4.691754 3.459394 5.063563 0.000000 3.690127 4.992637 4.007249 3.863830 2.729428 3.991294 1.813818 0.000000 2.754739 4.020054 3.201253 3.109087 1.746628 3.606353 2.230854 0.987274 0.000000 4.931180 5.839284 5.901137 4.155770 4.353454 4.206039 2.825910 3.595127 3.701099 0.000000 4.698783 5.784674 5.465341 3.867879 4.235027 3.544577 2.842029 3.125627 3.342266 1.030970 0.000000 4.109078 5.408834 4.149479 4.492585 3.173695 4.560353 2.474960 0.964968 1.562132 4.535163 4.024096 0.000000 4.943093 5.865373 5.917568 4.453695 4.088643 4.715040 1.950291 3.128046 3.307126 1.029411 1.626495 4.028223 0.000000 3.882227 4.977222 3.903416 2.783126 4.473414 0.972657 5.375083 4.305384 4.127278 4.346010 3.546272 4.840662 4.942160 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7.581885 7.852468 6.683818 6.274508 6.900859 6.837130 6.349258 6.691769 4.779048 6.155107 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:-.4564,-1.915,-.06;.568,-2.371,.8358;-.5703,-2.8533,-1.1082;-1.688,-1.931,.6935;-.2212,-.5784,-.5145;-3.3689,-2.3234,.0971;-1.9253,2.3507,-1.2101;-2.0306,.7539,-2.064;-1.3933,.2097,-1.5419;-3.541,1.7731,1.0352;-3.9883,1.1583,.3389;-1.7898,.6374,-2.9911;-2.8925,2.3516,.4834;-4.3144,-2.3416,-.1304;-4.371,-2.8992,-.9167;-2.0065,3.0716,-.5491;-1.0938,3.2362,-.2238;4.413,1.3224,.3892;5.2123,1.7092,.7664;3.9177,.9118,1.1393;4.1998,-.9487,-1.2549;3.917,-1.6517,-.6315;4.4032,-.1749,-.6922;-4.4711,.3208,-.8507;-4.4924,-.6303,-.599;-3.6772,.4074,-1.423;2.8918,.0454,2.2485;1.9903,.3991,2.0614;2.8778,-.8552,1.899;.5643,3.4551,.3701;1.2927,3.1822,-.2454;.8406,4.2865,.7744;-2.0786,.2421,2.4934;-1.1771,.6104,2.3355;-2.0597,-.5937,1.9969;.4011,1.0127,1.642;.2084,.472,.8404;.4575,1.9346,1.3102;3.2539,-2.9723,.3979;3.6591,-3.0173,1.2732;2.3156,-2.771,.561;1.8339,-.0409,-2.2055;2.7048,-.4321,-1.9388;1.7035,-.2737,-3.133;2.5106,2.5285,-1.2569;3.2226,2.2067,-.6655;.5536,-.4993,-1.1183;2.18,1.7116,-1.6815;-2.9732,1.1706,1.6408; 0.2732342 0.1701157 0.1375784 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= 7.93D-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= 611 611 611 611 611 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94365501710 -1471.94365502 1 1.467081570125e+03 -7.669390260924e+03 2.637695084020e+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. PT29242.600S Fri Jul 19 06:45:08 2024 -24.65170 -24.64316 -24.63796 -19.17058 -19.13184 -19.13134 -19.13097 -19.13057 -19.12931 -19.12930 -19.12837 -19.12425 -19.12424 -19.12306 -19.12045 -19.11587 -19.11445 -19.11181 -6.85399 -1.19805 -1.15726 -1.15055 -1.07573 -1.02968 -1.02639 -1.02373 -1.02239 -1.02060 -1.01880 -1.01841 -1.01131 -1.00969 -1.00370 -1.00128 -0.99872 -0.99457 -0.99064 -0.58180 -0.57119 -0.56157 -0.54558 -0.54280 -0.54180 -0.54072 -0.53946 -0.53826 -0.53624 -0.53438 -0.53319 -0.53097 -0.52988 -0.52585 -0.52309 -0.51906 -0.49751 -0.49401 -0.44402 -0.44138 -0.43784 -0.43056 -0.42545 -0.42193 -0.42039 -0.41763 -0.41299 -0.40891 -0.40127 -0.40000 -0.39663 -0.39487 -0.39103 -0.38781 -0.38261 -0.38050 -0.37257 -0.37049 -0.35468 -0.33500 -0.33310 -0.32993 -0.32872 -0.32862 -0.32806 -0.32756 -0.32684 -0.32597 -0.32394 -0.31860 -0.31768 -0.31707 -0.31666 -0.00878 0.01013 0.01991 0.02495 0.04408 0.04941 0.05853 0.06843 0.07153 0.07458 0.09236 0.09600 0.10060 0.10460 0.10906 0.11393 0.11571 0.11798 0.12407 0.12982 0.13395 0.13636 0.14118 0.14497 0.14948 0.15286 0.15724 0.16138 0.16301 0.16943 0.17328 0.17587 0.17787 0.17846 0.18316 0.18645 0.19368 0.19820 0.19968 0.20483 0.20711 0.21249 0.21880 0.22179 0.22344 0.22389 0.22965 0.23222 0.23464 0.23915 0.24189 0.24480 0.24726 0.25050 0.25373 0.25859 0.26001 0.26540 0.26815 0.26944 0.27165 0.27375 0.27637 0.27768 0.27823 0.28058 0.28370 0.28661 0.28884 0.29051 0.29310 0.29617 0.30097 0.30324 0.30479 0.30756 0.30806 0.31307 0.31830 0.32268 0.32558 0.34203 0.35048 0.36137 0.36301 0.36820 0.37529 0.37729 0.38685 0.39360 0.39930 0.40889 0.41500 0.42599 0.44374 0.44991 0.45448 0.46057 0.47072 0.47337 0.48391 0.48770 0.49350 0.50451 0.50665 0.51819 0.52030 0.52429 0.53158 0.53519 0.54325 0.54797 0.55145 0.55548 0.56399 0.57043 0.57385 0.57920 0.58882 0.59133 0.60103 0.60573 0.60803 0.61165 0.62419 0.63208 0.63427 0.64141 0.64736 0.65230 0.66204 0.66596 0.66914 0.67596 0.68085 0.68768 0.69054 0.70393 0.70637 0.71159 0.72656 0.75537 0.77365 0.82910 0.95457 0.96663 0.97555 0.97895 0.98064 0.98289 0.98493 0.99265 0.99638 1.00460 1.00628 1.01025 1.01605 1.01716 1.02823 1.02927 1.03089 1.03326 1.04038 1.04228 1.05071 1.05540 1.06380 1.06677 1.07937 1.08209 1.08444 1.08574 1.09265 1.09507 1.09994 1.10779 1.11169 1.12009 1.12416 1.12699 1.13115 1.14393 1.14730 1.15401 1.16707 1.18396 1.18731 1.19535 1.20683 1.22549 1.23855 1.25156 1.26450 1.27241 1.27286 1.28252 1.29225 1.29925 1.30258 1.30801 1.31967 1.32330 1.33026 1.33138 1.33684 1.34001 1.34457 1.34918 1.35633 1.36209 1.36529 1.37305 1.37710 1.39275 1.39783 1.40158 1.40260 1.41075 1.41500 1.41866 1.42812 1.43320 1.44447 1.44839 1.45082 1.45625 1.46441 1.47188 1.47762 1.48154 1.49319 1.50313 1.50793 1.51555 1.51765 1.53671 1.53725 1.54071 1.55049 1.56037 1.56382 1.57547 1.57827 1.59254 1.59531 1.60478 1.61691 1.61958 1.62716 1.63466 1.64071 1.65451 1.66544 1.67085 1.68514 1.68732 1.69674 1.71011 1.71687 1.71991 1.72560 1.73599 1.75445 1.75704 1.76753 1.77052 1.78209 1.78236 1.78713 1.79941 1.81426 1.82935 1.83530 1.83718 1.85013 1.87609 1.90458 2.01100 2.02899 2.04082 2.04869 2.05311 2.05609 2.07598 2.08832 2.11960 2.14029 2.16300 2.20568 2.21619 2.22699 2.22926 2.25473 2.26687 2.27824 2.28987 2.29593 2.32368 2.33422 2.34888 2.35734 2.37306 2.37941 2.39616 2.40747 2.41436 2.42894 2.45169 2.45941 2.46685 2.47580 2.51709 2.54258 2.55078 2.56009 2.57078 2.58102 2.59043 2.60364 2.62359 2.68037 2.68492 2.69344 2.70295 2.71596 2.72287 2.73263 2.74034 2.74858 2.76210 2.76478 2.78550 2.78776 2.79263 2.81375 2.82602 2.84511 2.85212 2.85853 2.89050 2.89317 2.89930 2.94537 2.96200 3.06791 3.07877 3.08765 3.08886 3.09272 3.09868 3.10120 3.10561 3.11056 3.11453 3.11633 3.12498 3.12556 3.12787 3.13690 3.14230 3.14650 3.14852 3.15373 3.15661 3.16593 3.17144 3.17189 3.18424 3.19058 3.19586 3.20480 3.21973 3.24099 3.27776 3.30053 3.30364 3.31268 3.31609 3.31896 3.32711 3.32960 3.33481 3.34446 3.34960 3.35869 3.36878 3.37771 3.38178 3.50131 3.55974 3.66921 3.68466 3.68882 3.69907 3.71746 3.72206 3.72704 3.73218 3.74540 3.75524 3.76746 3.77719 3.77890 3.78863 3.81559 3.81945 3.82755 3.85020 3.85577 3.87638 3.88875 3.90984 3.91222 3.91534 3.91761 3.92628 3.92869 3.93462 3.93923 3.94380 3.95033 3.95417 3.95846 3.96284 3.96782 3.97319 3.98775 4.00950 4.10448 4.21051 4.23308 4.39246 4.66224 4.66816 4.98756 4.99394 5.00839 5.01672 5.02352 5.02775 5.02949 5.03198 5.04790 5.05923 5.06638 5.10340 5.20813 5.21499 5.23486 5.37360 5.38195 5.38916 5.39910 5.40983 5.41860 5.44819 5.44995 5.45708 5.46293 5.48007 5.50437 5.51092 5.52904 5.64124 5.64521 5.65869 5.65996 5.66707 5.66962 5.68036 5.68752 5.69552 5.70832 5.72225 5.72911 5.73817 5.75396 5.75809 5.77688 6.35329 6.39001 6.41552 6.42334 6.45375 6.50172 6.54903 6.63228 6.76018 14.58716 49.88093 49.89016 49.89285 49.90827 49.91614 49.92678 49.93064 49.93423 49.94075 49.94394 49.95001 49.96820 49.97770 49.98887 50.00391 66.84860 66.85463 66.87104 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 1.010653 -0.477902 -0.445430 -0.479143 -0.887993 0.334164 0.357074 -0.705728 0.377351 -0.649474 0.467481 0.349697 0.443165 -0.682121 0.319528 -0.739077 0.431911 -0.759108 0.355021 0.398945 -0.790599 0.427073 0.372814 -0.769650 0.437524 0.363649 -0.686016 0.398746 0.295255 -0.807147 0.431634 0.346255 -0.656795 0.362867 0.296624 -0.807011 0.385989 0.431457 -0.635134 0.300718 0.300634 -0.795020 0.437016 0.336454 -0.705667 0.365244 0.484569 0.348404 0.511096 -0.00000 4.1962 4.7089 -2.4005 6.7487 -139.6387 -136.0277 -122.8815 14.5547 24.4763 6.4560 -6.7894 -3.1784 9.9678 14.5547 24.4763 6.4560 167.2153 63.0680 -111.0663 25.4375 -2.3894 53.9975 -8.2632 -15.3103 60.6232 -28.4760 -5974.7736 -2867.3073 -1329.6740 416.3018 493.5025 260.6186 155.5344 54.0407 -10.1565 -1429.1587 -1255.6469 -705.0960 63.8451 207.9882 -18.0356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/CONF165 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.943655 RMSD=3.061e-09 Dipole=-0.5141502,2.3871645,1.0425369 Quadrupole=-2.540939,-12.8039034,15.3448424,-5.0232282,15.0756579,7.6705618 PG=C01 [X(B1F3H30O15)] 0 0.8752889528 -0.9373296446 -1.4765910587 0 2.2156633329 -0.8706487909 -0.9679616886 0 0.9239997723 -0.7110552909 -2.8689423849 0 0.4270052998 -2.2921569762 -1.2567052634 0 -0.0098488177 -0.0499568045 -0.7855264074 0 -0.6729260769 -3.3001560044 -2.3099994268 0 -3.2437301545 0.0903460232 0.4350204909 0 -2.6920129296 -0.0118483728 -1.2898269738 0 -1.711054109 -0.0361872396 -1.1810251466 0 -2.9273368798 -2.6185981482 1.1748067385 0 -3.1392616736 -2.7376404874 0.1729010095 0 -2.8750758225 0.6761900647 -1.9411754404 0 -3.1161871466 -1.6232758366 1.3574456574 0 -1.3702832985 -3.8637978889 -2.6869114335 0 -1.4065529583 -3.6242333964 -3.6215962221 0 -3.4535318724 -0.1214319833 1.3700872814 0 -2.8254290267 0.4088496455 1.9087645475 0 2.182804525 3.4414204336 2.1990742859 0 2.6222384417 3.9318266707 2.9041675922 0 2.453090924 2.4964910509 2.302370375 0 2.7364633089 3.5047123789 -0.5569992868 0 3.2698702399 2.6933067316 -0.6978010557 0 2.633041693 3.5773905487 0.4129104958 0 -3.4533692875 -2.6641037487 -1.3255987969 0 -2.7613973169 -3.1459998948 -1.832949239 0 -3.250481143 -1.7139302013 -1.4716073313 0 2.8259670887 0.7978706758 2.2066145375 0 1.9424281394 0.3664035305 2.1293698841 0 3.2248300733 0.6951646858 1.3326667598 0 -1.6329165305 1.3437986112 2.8327310126 0 -1.2666733268 2.1518710729 2.3891755822 0 -1.7956599707 1.5831765526 3.7531789575 0 -0.3845966659 -2.9229301362 1.3999719783 0 -0.1049188833 -2.0461640348 1.7552896504 0 -0.0702249134 -2.8928090585 0.4803769342 0 0.3514506535 -0.3443917291 1.9259835866 0 0.2102249131 -0.1897983663 0.9625702926 0 -0.3352346468 0.2010245297 2.3666398121 0 4.1245119074 1.156492196 -1.0869336264 0 4.8008763519 0.918764369 -0.4400826142 0 3.4676054486 0.4394532191 -1.0447069315 0 0.2268738796 2.6383036859 -1.0830387718 0 1.149427147 2.987671268 -0.9856149809 0 -0.1223582765 3.0158558719 -1.8997553234 0 -0.5230538122 3.4268231918 1.519919979 0 0.3977168633 3.490031366 1.8490607796 0 0.171502199 0.9023696754 -0.9622326213 0 -0.4133957179 3.1645328267 0.5839058226 0 -1.9175976947 -2.7628611224 1.2829947937 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:.8753,-.9373,-1.4766;2.2157,-.8706,-.968;.924,-.7111,-2.8689;.427,-2.2922,-1.2567;-.0098,-.05,-.7855;-.6729,-3.3002,-2.31;-3.2437,.0903,.435;-2.692,-.0118,-1.2898;-1.7111,-.0362,-1.181;-2.9273,-2.6186,1.1748;-3.1393,-2.7376,.1729;-2.8751,.6762,-1.9412;-3.1162,-1.6233,1.3574;-1.3703,-3.8638,-2.6869;-1.4066,-3.6242,-3.6216;-3.4535,-.1214,1.3701;-2.8254,.4088,1.9088;2.1828,3.4414,2.1991;2.6222,3.9318,2.9042;2.4531,2.4965,2.3024;2.7365,3.5047,-.557;3.2699,2.6933,-.6978;2.633,3.5774,.4129;-3.4534,-2.6641,-1.3256;-2.7614,-3.146,-1.8329;-3.2505,-1.7139,-1.4716;2.826,.7979,2.2066;1.9424,.3664,2.1294;3.2248,.6952,1.3327;-1.6329,1.3438,2.8327;-1.2667,2.1519,2.3892;-1.7957,1.5832,3.7532;-.3846,-2.9229,1.4;-.1049,-2.0462,1.7553;-.0702,-2.8928,.4804;.3515,-.3444,1.926;.2102,-.1898,.9626;-.3352,.201,2.3666;4.1245,1.1565,-1.0869;4.8009,.9188,-.4401;3.4676,.4395,-1.0447;.2269,2.6383,-1.083;1.1494,2.9877,-.9856;-.1224,3.0159,-1.8998;-.5231,3.4268,1.5199;.3977,3.49,1.8491;.1715,.9024,-.9622;-.4134,3.1645,.5839;-1.9176,-2.7629,1.283; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF165/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/ CONF165 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 2092.7105035264 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) -0.0573450742 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435184 0.000000 1.411458 2.303821 0.000000 1.443906 2.302902 2.312184 0.000000 1.431248 2.379017 2.376920 2.332448 0.000000 2.945248 4.005936 3.092900 1.826291 3.650683 0.000000 4.655824 5.718116 5.378512 4.691754 3.459394 5.063563 0.000000 3.690127 4.992637 4.007249 3.863830 2.729428 3.991294 1.813818 0.000000 2.754739 4.020054 3.201253 3.109087 1.746628 3.606353 2.230854 0.987274 0.000000 4.931180 5.839284 5.901137 4.155770 4.353454 4.206039 2.825910 3.595127 3.701099 0.000000 4.698783 5.784674 5.465341 3.867879 4.235027 3.544577 2.842029 3.125627 3.342266 1.030970 0.000000 4.109078 5.408834 4.149479 4.492585 3.173695 4.560353 2.474960 0.964968 1.562132 4.535163 4.024096 0.000000 4.943093 5.865373 5.917568 4.453695 4.088643 4.715040 1.950291 3.128046 3.307126 1.029411 1.626495 4.028223 0.000000 3.882227 4.977222 3.903416 2.783126 4.473414 0.972657 5.375083 4.305384 4.127278 4.346010 3.546272 4.840662 4.942160 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7.581885 7.852468 6.683818 6.274508 6.900859 6.837130 6.349258 6.691769 4.779048 6.155107 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:-.4564,-1.915,-.06;.568,-2.371,.8358;-.5703,-2.8533,-1.1082;-1.688,-1.931,.6935;-.2212,-.5784,-.5145;-3.3689,-2.3234,.0971;-1.9253,2.3507,-1.2101;-2.0306,.7539,-2.064;-1.3933,.2097,-1.5419;-3.541,1.7731,1.0352;-3.9883,1.1583,.3389;-1.7898,.6374,-2.9911;-2.8925,2.3516,.4834;-4.3144,-2.3416,-.1304;-4.371,-2.8992,-.9167;-2.0065,3.0716,-.5491;-1.0938,3.2362,-.2238;4.413,1.3224,.3892;5.2123,1.7092,.7664;3.9177,.9118,1.1393;4.1998,-.9487,-1.2549;3.917,-1.6517,-.6315;4.4032,-.1749,-.6922;-4.4711,.3208,-.8507;-4.4924,-.6303,-.599;-3.6772,.4074,-1.423;2.8918,.0454,2.2485;1.9903,.3991,2.0614;2.8778,-.8552,1.899;.5643,3.4551,.3701;1.2927,3.1822,-.2454;.8406,4.2865,.7744;-2.0786,.2421,2.4934;-1.1771,.6104,2.3355;-2.0597,-.5937,1.9969;.4011,1.0127,1.642;.2084,.472,.8404;.4575,1.9346,1.3102;3.2539,-2.9723,.3979;3.6591,-3.0173,1.2732;2.3156,-2.771,.561;1.8339,-.0409,-2.2055;2.7048,-.4321,-1.9388;1.7035,-.2737,-3.133;2.5106,2.5285,-1.2569;3.2226,2.2067,-.6655;.5536,-.4993,-1.1183;2.18,1.7116,-1.6815;-2.9732,1.1706,1.6408; 0.2732342 0.1701157 0.1375784 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= 2.06D-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= 1107 1107 1107 1107 1107 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95516307456 -1472.00426455954 -0.049101484974 -1472.00446477498 -0.000200215443 -1472.00461697868 -0.000152203704 -1472.00462861939 -0.000011640708 -1472.00462970693 -0.000001087539 -1472.00462974070 -0.000000033773 -1472.00462975470 -0.000000013994 -1472.00462975493 -0.000000000236 -1472.00462975 9 1.466912564285e+03 -7.669976271039e+03 2.638389125238e+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. PT6787.200S Fri Jul 19 06:52:20 2024 -24.64994 -24.64149 -24.63605 -19.17008 -19.13161 -19.13102 -19.13066 -19.13035 -19.12901 -19.12884 -19.12805 -19.12417 -19.12407 -19.12285 -19.12017 -19.11582 -19.11431 -19.10979 -6.84409 -1.19461 -1.15459 -1.14764 -1.07466 -1.02867 -1.02535 -1.02273 -1.02130 -1.01953 -1.01780 -1.01726 -1.01019 -1.00869 -1.00250 -1.00012 -0.99759 -0.99340 -0.98885 -0.57873 -0.57011 -0.56052 -0.54442 -0.54173 -0.54035 -0.53938 -0.53806 -0.53699 -0.53492 -0.53336 -0.53188 -0.52968 -0.52878 -0.52476 -0.52217 -0.51695 -0.49492 -0.49132 -0.44364 -0.44100 -0.43762 -0.42996 -0.42507 -0.42166 -0.41954 -0.41758 -0.41301 -0.40873 -0.40094 -0.39962 -0.39653 -0.39469 -0.39079 -0.38766 -0.38214 -0.38024 -0.37254 -0.36973 -0.35376 -0.33513 -0.33337 -0.33002 -0.32884 -0.32877 -0.32822 -0.32777 -0.32690 -0.32611 -0.32405 -0.31863 -0.31783 -0.31724 -0.31606 -0.00938 0.00973 0.01906 0.02426 0.04270 0.04820 0.05688 0.06730 0.06959 0.07277 0.09131 0.09390 0.09925 0.10273 0.10742 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0.64250 0.65381 0.65572 0.65705 0.65793 0.66428 0.67264 0.67596 0.68681 0.68901 0.69826 0.70014 0.70582 0.70932 0.71608 0.72537 0.73751 0.74456 0.75254 0.75935 0.76831 0.77396 0.77875 0.78331 0.79019 0.79575 0.80094 0.80309 0.80911 0.81126 0.82237 0.82985 0.83143 0.83645 0.84222 0.84324 0.85262 0.86214 0.86515 0.86713 0.87378 0.87807 0.87948 0.88345 0.89036 0.89290 0.89382 0.89997 0.90961 0.91052 0.91512 0.91740 0.92211 0.92535 0.92900 0.93285 0.93752 0.94831 0.95168 0.95300 0.95818 0.96256 0.97029 0.97287 0.97894 0.98259 0.98746 0.99019 0.99312 0.99784 1.00095 1.00332 1.00983 1.01406 1.02182 1.02420 1.02668 1.03323 1.03455 1.03707 1.03900 1.04217 1.04525 1.05398 1.05696 1.06239 1.06918 1.07149 1.07966 1.08110 1.08686 1.08831 1.08992 1.09413 1.09713 1.10040 1.10839 1.11170 1.11308 1.11841 1.12611 1.12941 1.13480 1.13925 1.14635 1.15225 1.15252 1.15625 1.16321 1.17163 1.17631 1.17984 1.18355 1.19192 1.19556 1.19650 1.20011 1.21110 1.21146 1.21742 1.22115 1.22738 1.23657 1.24190 1.24539 1.24985 1.26010 1.26324 1.26935 1.27100 1.27622 1.28659 1.29437 1.29853 1.30066 1.30463 1.31049 1.31206 1.31859 1.32452 1.32840 1.33520 1.34641 1.35447 1.35925 1.36428 1.36745 1.36921 1.37326 1.37951 1.38754 1.39253 1.39730 1.40871 1.41445 1.41974 1.42293 1.42495 1.43515 1.44045 1.44153 1.44779 1.45557 1.46597 1.46800 1.47583 1.47805 1.48850 1.50204 1.50657 1.50708 1.50888 1.51649 1.52026 1.52408 1.53183 1.53487 1.54444 1.54604 1.55423 1.56217 1.56839 1.57033 1.57063 1.57858 1.58538 1.58912 1.60286 1.60807 1.60992 1.62187 1.63422 1.63790 1.64347 1.65251 1.66125 1.66810 1.67255 1.68496 1.69753 1.70158 1.70904 1.71542 1.72414 1.72781 1.73345 1.74185 1.75503 1.76785 1.77593 1.79213 1.79372 1.79807 1.80414 1.81303 1.83072 1.84163 1.84848 1.86040 1.88152 1.89859 1.90283 1.91737 1.94035 1.94409 1.95251 1.96855 1.97748 1.99800 2.01031 2.02341 2.03700 2.04759 2.07684 2.09382 2.10407 2.11561 2.11849 2.13386 2.15297 2.16330 2.16941 2.18261 2.19703 2.20638 2.21862 2.22758 2.24424 2.24850 2.25698 2.27429 2.28574 2.29682 2.30185 2.30330 2.31053 2.31280 2.34970 2.36434 2.38389 2.38926 2.40337 2.42351 2.43658 2.44865 2.45481 2.58342 2.58757 2.64394 2.69736 2.71758 2.73274 2.74231 2.74384 2.75504 2.76231 2.76489 2.77392 2.77604 2.78129 2.80662 2.81162 2.82244 2.82736 2.83272 2.84622 2.85595 2.86196 2.86382 2.89189 2.89517 2.91158 2.91941 2.93318 2.95057 2.95503 2.97845 2.99129 3.00613 3.01640 3.02827 3.06147 3.09379 3.11774 3.13598 3.14490 3.16587 3.17417 3.17681 3.18022 3.18962 3.19539 3.20010 3.22417 3.22979 3.24307 3.25489 3.25818 3.27078 3.28051 3.29047 3.30504 3.31190 3.31382 3.31954 3.33664 3.33843 3.34033 3.34714 3.35438 3.36038 3.36468 3.36756 3.36970 3.37955 3.39145 3.39389 3.40274 3.40567 3.41311 3.42587 3.42837 3.43214 3.44329 3.45234 3.45678 3.46035 3.47135 3.47732 3.48198 3.48915 3.49703 3.49835 3.50462 3.51667 3.52329 3.52618 3.52908 3.53417 3.53952 3.54565 3.54927 3.55502 3.56333 3.56995 3.58480 3.58986 3.59377 3.60298 3.60599 3.62104 3.62833 3.63831 3.64589 3.65370 3.65932 3.69311 3.75876 3.77059 3.78435 3.79771 3.82052 3.84760 3.85578 3.88576 3.91235 3.92140 3.93057 3.93964 3.95899 3.97994 3.99124 3.99720 4.01309 4.01943 4.03111 4.04134 4.04311 4.05379 4.05608 4.06939 4.08099 4.08819 4.10447 4.11765 4.12344 4.12821 4.13669 4.14593 4.16565 4.17216 4.17883 4.18865 4.19470 4.20822 4.22145 4.22330 4.23638 4.25028 4.25667 4.27687 4.28239 4.30211 4.30556 4.31164 4.32467 4.33434 4.34047 4.35009 4.35653 4.36641 4.37914 4.38315 4.38637 4.39560 4.40068 4.40525 4.42649 4.43410 4.46246 4.48404 4.63518 4.63991 4.64916 4.65269 4.66176 4.66918 4.68030 4.68401 4.68950 4.70290 4.72226 4.72563 4.74236 4.74892 4.75095 4.75548 4.76147 4.77191 4.78058 4.78484 4.79382 4.80939 4.83080 4.85165 4.85478 4.85512 4.86117 4.86723 4.87345 4.88094 4.88667 4.90011 4.90254 4.91001 4.91858 4.93364 4.93848 4.94828 4.95334 4.96891 4.98871 5.01525 5.02161 5.02941 5.03544 5.05133 5.05415 5.05947 5.06558 5.06981 5.08258 5.08983 5.09733 5.11093 5.11943 5.13073 5.13966 5.15904 5.16691 5.16965 5.17606 5.18249 5.19071 5.20651 5.21341 5.21921 5.22560 5.23954 5.24497 5.25915 5.26823 5.27172 5.27874 5.28237 5.28981 5.29186 5.29898 5.30261 5.30947 5.32253 5.32460 5.33240 5.33765 5.34293 5.35374 5.35743 5.35887 5.36079 5.36552 5.37154 5.38804 5.39524 5.40205 5.40502 5.40818 5.41596 5.41982 5.42366 5.42937 5.43640 5.44472 5.44800 5.45242 5.45494 5.45720 5.45850 5.46416 5.47459 5.48010 5.48340 5.49177 5.49288 5.51017 5.51673 5.52910 5.53894 5.54178 5.55550 5.56606 5.57185 5.57216 5.57513 5.58475 5.58497 5.58800 5.58945 5.59026 5.59188 5.60004 5.60600 5.61169 5.62026 5.62401 5.62676 5.62821 5.63782 5.64493 5.65529 5.66294 5.67515 5.67999 5.69172 5.69596 5.71902 5.73318 5.74153 5.74496 5.75617 5.75764 5.76066 5.77491 5.78915 5.79343 5.81359 5.83820 5.87044 5.87601 5.88099 5.88836 5.91008 5.91843 5.93715 5.95384 5.96167 5.97676 5.99037 6.02333 6.03932 6.04460 6.17457 6.44861 6.49265 6.53635 6.55395 6.58717 6.62341 6.65578 6.65798 6.66240 6.68144 6.71560 6.72605 6.74434 6.75835 6.76381 6.77908 6.85517 6.86289 6.89746 6.93675 6.93782 6.95373 6.95617 6.96345 6.96699 6.97091 6.97929 6.98934 6.99446 7.00087 7.00769 7.00909 7.01885 7.02686 7.03786 7.03898 7.04508 7.04860 7.05373 7.06031 7.07973 7.08694 7.09348 7.11050 7.11432 7.13329 7.14776 7.15362 7.16610 7.18103 7.19672 7.25851 7.32504 7.39055 7.40184 7.44224 7.48349 7.66243 8.05893 8.09543 14.36939 14.37375 14.37850 14.38142 14.38360 14.38516 14.38854 14.39400 14.39690 14.40151 14.40379 14.40594 14.40984 14.41369 14.41654 14.41761 14.41903 14.42077 14.42558 14.42884 14.43154 14.43708 14.43779 14.44339 14.44801 14.45037 14.45290 14.45465 14.46187 14.46277 14.47184 14.47762 14.48512 14.48924 14.49297 14.49840 14.50382 14.50913 14.51715 14.52297 14.52964 14.54400 14.56679 14.58156 14.65474 14.66735 14.66882 14.67254 14.67388 14.68021 14.68071 14.68838 14.69265 14.69344 14.69889 14.69990 14.71097 14.71422 14.75794 14.86505 14.87610 15.00553 15.05295 15.05612 15.05697 15.06010 15.06433 15.07213 15.07473 15.07660 15.07807 15.07885 15.08104 15.08306 15.08741 16.07444 19.34946 19.35903 19.37868 19.39180 19.39340 19.40996 19.42010 19.46583 19.47320 19.49394 19.54340 19.57391 19.61021 19.65008 19.69737 50.02021 50.02341 50.03266 50.03478 50.04311 50.04679 50.06106 50.07183 50.07570 50.08260 50.08981 50.10048 50.10429 50.11825 50.25510 67.00588 67.06726 67.08168 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 1.417264 -0.537591 -0.493670 -0.528477 -1.495755 0.409567 0.407077 -0.798748 0.597786 -0.846258 0.592414 0.316644 0.571082 -0.741573 0.297371 -0.877759 0.472342 -0.760148 0.315980 0.462074 -0.888894 0.465637 0.408543 -0.876044 0.467430 0.394644 -0.780697 0.475973 0.306768 -0.821262 0.507711 0.297296 -0.782420 0.433004 0.320723 -0.995517 0.591433 0.446576 -0.699246 0.281892 0.397631 -0.807058 0.492206 0.306480 -0.819625 0.407527 0.679209 0.391573 0.618886 -0.00000 3.8316 4.9680 -2.2549 6.6669 -136.1834 -134.4123 -121.3687 13.5944 23.2741 6.4061 -5.5286 -3.7575 9.2861 13.5944 23.2741 6.4061 156.2054 65.6377 -107.4047 24.5085 -0.8115 53.0224 -8.0544 -13.9120 59.2859 -27.0607 -5863.3970 -2842.2571 -1314.2861 403.0740 473.4057 246.9828 153.1468 50.9186 -8.6682 -1405.8807 -1237.3730 -700.6537 63.6543 199.8807 -19.5359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF165water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0046298 RMSD=6.155e-09 Dipole=-0.6446907,2.2820208,1.1209833 Quadrupole=-2.3357902,-12.0836294,14.4194196,-4.15299,14.5542488,7.1882454 PG=C01 [X(B1F3H30O15)] 0 0.8752889528 -0.9373296446 -1.4765910587 0 2.2156633329 -0.8706487909 -0.9679616886 0 0.9239997723 -0.7110552909 -2.8689423849 0 0.4270052998 -2.2921569762 -1.2567052634 0 -0.0098488177 -0.0499568045 -0.7855264074 0 -0.6729260769 -3.3001560044 -2.3099994268 0 -3.2437301545 0.0903460232 0.4350204909 0 -2.6920129296 -0.0118483728 -1.2898269738 0 -1.711054109 -0.0361872396 -1.1810251466 0 -2.9273368798 -2.6185981482 1.1748067385 0 -3.1392616736 -2.7376404874 0.1729010095 0 -2.8750758225 0.6761900647 -1.9411754404 0 -3.1161871466 -1.6232758366 1.3574456574 0 -1.3702832985 -3.8637978889 -2.6869114335 0 -1.4065529583 -3.6242333964 -3.6215962221 0 -3.4535318724 -0.1214319833 1.3700872814 0 -2.8254290267 0.4088496455 1.9087645475 0 2.182804525 3.4414204336 2.1990742859 0 2.6222384417 3.9318266707 2.9041675922 0 2.453090924 2.4964910509 2.302370375 0 2.7364633089 3.5047123789 -0.5569992868 0 3.2698702399 2.6933067316 -0.6978010557 0 2.633041693 3.5773905487 0.4129104958 0 -3.4533692875 -2.6641037487 -1.3255987969 0 -2.7613973169 -3.1459998948 -1.832949239 0 -3.250481143 -1.7139302013 -1.4716073313 0 2.8259670887 0.7978706758 2.2066145375 0 1.9424281394 0.3664035305 2.1293698841 0 3.2248300733 0.6951646858 1.3326667598 0 -1.6329165305 1.3437986112 2.8327310126 0 -1.2666733268 2.1518710729 2.3891755822 0 -1.7956599707 1.5831765526 3.7531789575 0 -0.3845966659 -2.9229301362 1.3999719783 0 -0.1049188833 -2.0461640348 1.7552896504 0 -0.0702249134 -2.8928090585 0.4803769342 0 0.3514506535 -0.3443917291 1.9259835866 0 0.2102249131 -0.1897983663 0.9625702926 0 -0.3352346468 0.2010245297 2.3666398121 0 4.1245119074 1.156492196 -1.0869336264 0 4.8008763519 0.918764369 -0.4400826142 0 3.4676054486 0.4394532191 -1.0447069315 0 0.2268738796 2.6383036859 -1.0830387718 0 1.149427147 2.987671268 -0.9856149809 0 -0.1223582765 3.0158558719 -1.8997553234 0 -0.5230538122 3.4268231918 1.519919979 0 0.3977168633 3.490031366 1.8490607796 0 0.171502199 0.9023696754 -0.9622326213 0 -0.4133957179 3.1645328267 0.5839058226 0 -1.9175976947 -2.7628611224 1.2829947937