Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF12 gas 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 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:-.4402,-.205,-1.9849;-.2889,1.1225,-2.4872;-.4354,-.1565,-.5977;-1.6786,-.6829,-2.4595;.6528,-1.0594,-2.4201;-.7094,1.2293,2.9035;-2.8667,-1.3916,-1.1516;3.3293,-.1868,-1.8939;2.4323,-.5335,-2.0447;-1.5047,-3.1798,.747;-.6666,-3.2253,.12;3.2344,.7689,-1.9288;-2.2226,-2.5701,.3275;-1.4367,.5283,3.0446;-1.7311,.6363,3.9523;-3.2284,-1.6498,-.2911;-3.2733,-.8133,.2132;4.4425,-.8191,.4938;4.0885,-.6588,-.409;5.3647,-1.0538,.3855;1.8948,-1.7325,1.3482;1.7715,-.7764,1.1771;2.8597,-1.8186,1.3241;.6129,-3.1849,-.5726;.5882,-2.5871,-1.3418;1.1837,-2.7109,.0728;2.2125,.9933,1.1737;3.1656,.8523,1.2244;2.0438,1.4632,.3207;.3705,2.2816,2.7181;.1156,2.945,2.0495;1.1473,1.8354,2.3254;-.4945,-2.0838,2.7979;-.7954,-1.1589,2.8929;.4456,-2.0337,2.5527;-3.235,.7498,1.0961;-4.079,.9952,1.4807;-2.5889,.6745,1.8426;1.7085,2.487,-.9959;1.066,2.0568,-1.5771;1.186,3.1608,-.526;-.2252,3.8782,.5084;-1.0213,3.462,.0751;-.3865,4.8232,.5314;-2.2439,2.7041,-.6709;-2.6005,1.9991,-.1002;.5988,-1.2476,-3.3606;-1.8712,2.2508,-1.4342;-1.1681,-2.7561,1.6215; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372164/Gau-284851.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372164/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 40 7 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 35 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4273 1.388 1.4097 1.454 1.8807 1.9039 1.8932 1.871 0.9606 1.02 1.5192 0.9684 0.9734 0.9609 1.7333 1.0477 1.0311 1.0284 1.4554 1.4971 0.9603 1.8113 1.6715 0.9778 1.7957 0.9829 0.9577 2.0479 0.9791 0.969 1.7577 1.9083 1.8238 0.9746 0.9834 0.9648 0.9884 1.7805 1.7011 0.9757 0.9782 1.8336 0.9772 0.9728 1.5132 0.9594 0.9901 1.8424 0.9673 0.9736 1.891 0.9974 0.959 1.6203 0.9746 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 1 1 9 9 25 4 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 22 23 23 26 21 18 11 11 25 5 22 22 22 28 28 29 6 6 31 27 34 34 35 21 17 17 17 37 37 38 29 29 40 39 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 22 23 24 24 24 25 27 27 27 27 27 27 30 30 30 32 33 33 33 35 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 40 7 9 25 47 25 47 47 16 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 35 26 35 35 27 21 25 26 26 24 28 29 32 29 32 32 31 32 32 30 35 49 49 33 37 38 46 38 46 46 40 41 41 42 41 43 44 43 44 44 46 48 48 108.5939 106.8515 111.1927 110.5718 108.4874 111.1197 111.5977 116.3003 118.9448 106.341 111.4652 98.3362 107.5372 113.7272 160.5167 104.9322 116.0606 110.1896 109.8325 105.3646 109.2761 105.7908 112.0977 109.3834 107.0112 117.2855 105.3853 106.2692 104.316 110.0991 106.4364 99.997 132.1045 101.9973 111.461 99.7165 109.5923 139.2718 93.6058 156.552 137.4176 111.7403 102.2022 103.7132 162.7274 95.5643 114.9405 108.243 106.4682 128.7627 103.3718 111.6494 107.3081 104.0363 161.9059 105.8591 111.0383 104.8995 154.2991 113.6357 108.571 106.1618 106.9352 112.9403 108.4471 109.1631 98.5522 103.9644 157.9854 97.3512 107.5198 120.8398 101.5214 120.8335 106.7027 110.169 107.0469 105.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 14 5 10 10 16 8 21 27 30 14 14 2 42 36 10 14 5 10 10 16 8 21 27 30 14 14 2 42 36 10 6 9 11 13 17 19 26 29 31 34 38 40 43 46 49 6 9 11 13 17 19 26 29 31 34 38 40 43 46 49 30 8 24 16 36 18 24 39 42 33 36 39 45 45 33 30 8 24 16 36 18 24 39 42 33 36 39 45 45 33 1 6 1 1 1 6 1 3 1 1 1 6 5 1 2 1 6 1 1 1 6 1 3 1 1 1 6 5 1 2 -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 -2 180.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1754 180.4155 178.1762 175.9602 172.6255 174.6043 184.1096 167.0311 179.5993 177.0195 172.0705 175.8996 182.7591 174.5521 179.9241 185.4067 170.0641 180.7931 181.1121 184.1874 190.7012 171.9482 185.3411 182.8621 180.0334 178.8078 180.1813 183.7562 186.2566 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 25 25 47 47 1 9 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 4 4 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 35 22 26 35 22 22 23 23 35 35 22 23 26 21 21 21 11 26 22 22 28 28 32 32 22 28 29 6 6 6 32 32 32 6 31 34 49 17 17 37 37 38 38 29 40 39 39 39 31 31 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 33 33 36 36 36 36 36 36 39 39 41 41 41 42 42 42 42 42 42 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 39 39 7 8 8 8 8 8 8 25 25 25 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 16 16 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 22 23 23 23 24 24 24 24 24 24 35 35 35 27 27 27 25 25 39 39 39 39 39 39 32 32 32 42 42 42 42 42 42 32 32 35 35 45 45 45 45 45 45 41 41 42 42 42 45 45 45 45 45 45 40 40 40 7 7 7 9 25 47 9 25 47 9 25 47 29 41 16 12 19 12 19 12 19 24 24 24 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 13 17 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 27 18 18 18 11 25 11 25 11 25 33 33 33 28 29 32 5 5 40 41 40 41 40 41 30 30 30 41 43 44 41 43 44 27 27 21 21 43 48 43 48 43 48 42 42 31 43 44 46 48 46 48 46 48 45.2149 164.5073 -74.0775 -127.7848 -9.7804 110.7538 55.4133 164.9739 -70.564 -63.9427 45.6179 170.08 174.2996 -76.1397 48.3224 -9.784 -112.1186 3.7284 -30.7407 90.462 -145.4359 -24.2332 95.7701 -143.0272 -63.8818 59.6698 173.0647 138.289 -3.3381 -104.7641 113.6088 4.1318 -107.834 118.5782 6.6125 2.3373 111.2136 -113.3388 -4.4625 107.7102 -4.7026 -8.316 -120.7288 -116.0622 130.3078 127.8613 14.2313 10.9617 -102.6682 -57.7999 58.5549 -2.8529 -116.3078 -118.9019 127.6432 116.012 2.557 119.7647 -116.718 5.8508 -119.4651 4.0522 126.621 -0.3334 123.1839 -114.2473 126.4441 -114.1502 1.5103 -121.2484 -1.8427 113.8178 -44.1434 -167.2744 -27.4912 -144.3564 117.8344 -24.3152 93.8921 -145.063 -88.0564 25.9266 158.4063 -87.6107 12.3467 126.3297 65.1816 -173.3456 -47.3206 22.7318 133.7967 -111.2527 84.5025 -24.8591 17.4911 124.8124 125.1715 -127.5073 -99.2461 8.0751 -80.6912 166.0055 41.6337 -109.6142 -6.6454 118.2277 1.4677 104.4365 -130.6904 69.0063 -49.4326 -76.0675 41.4337 -127.9116 -12.7559 106.0846 -138.7597 -11.2541 103.9016 -59.9165 52.3833 63.6655 -45.9721 -163.5706 5.9014 -107.418 106.5677 -6.7517 -126.3019 120.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2161.6084542939 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= 1.25D-04 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00269 0.00313 0.00405 0.00423 0.00500 0.00550 0.00616 0.00626 0.00658 0.00716 0.00795 0.00837 0.00997 0.01016 0.01165 0.01273 0.01360 0.01363 0.01513 0.01607 0.01669 0.01844 0.02092 0.02256 0.02340 0.02427 0.02576 0.02792 0.02875 0.02968 0.03093 0.03185 0.03321 0.03357 0.03438 0.03579 0.03724 0.03855 0.04100 0.04155 0.04223 0.04379 0.04398 0.04557 0.04655 0.04687 0.04722 0.04894 0.04942 0.05038 0.05134 0.05180 0.05353 0.05449 0.05497 0.05561 0.05627 0.05734 0.05782 0.05897 0.05974 0.06047 0.06255 0.06286 0.06408 0.06557 0.06702 0.06778 0.06836 0.06937 0.07064 0.07119 0.07278 0.07361 0.07587 0.07659 0.07743 0.07858 0.08051 0.08318 0.08397 0.08479 0.08739 0.09009 0.09202 0.09405 0.09588 0.09782 0.10076 0.10167 0.10597 0.11107 0.11367 0.11527 0.11852 0.12325 0.12626 0.13285 0.13483 0.13979 0.15003 0.16344 0.16740 0.17127 0.18814 0.20460 0.33463 0.35513 0.36673 0.38400 0.39529 0.40189 0.42448 0.43205 0.43773 0.44969 0.46556 0.46781 0.48156 0.48535 0.49190 0.49586 0.50272 0.50727 0.51180 0.51365 0.51547 0.51862 0.52350 0.52908 0.53486 0.54070 0.54991 0.55158 0.55300 0.55456 0.55620 0.55731 0.55949 0.79482 -2.05216707e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.73132 2.64276 2.68393 2.74242 3.40879 3.41361 3.54876 3.51697 1.81952 1.91222 2.98813 1.83926 1.84680 1.82902 3.28216 1.96457 1.94820 1.93784 2.83199 2.86202 1.81996 3.46992 3.26789 1.84873 3.44142 1.86851 1.81653 3.93934 1.85802 1.83423 3.36610 3.52967 3.43608 1.84661 1.85762 1.83516 1.86172 3.38864 3.31632 1.84552 1.85029 3.51762 1.84900 1.84554 2.90663 1.81951 1.86777 3.54049 1.83839 1.84247 3.64017 1.88419 1.81807 3.14030 1.84323 1.83187 1.88501 1.86193 1.94261 1.92640 1.90241 1.94452 1.93939 2.04516 2.05353 1.79159 1.93741 1.75024 1.90887 2.01692 2.81964 1.82394 2.04549 1.93803 1.91260 1.83353 1.88954 1.84962 1.94048 1.87799 1.91495 2.08658 1.79426 1.84323 1.82756 1.92835 1.86516 1.79740 2.32837 1.77833 1.94254 1.70098 1.92793 2.43397 1.65365 2.71521 2.33282 1.97025 1.77846 1.80695 2.84528 1.59914 1.94885 1.91390 1.85539 2.35181 1.78231 2.02038 1.89595 1.81953 2.81251 1.85724 1.98748 1.83974 2.71550 2.01562 1.93979 1.78446 1.86070 1.97691 1.88398 1.95819 1.73130 1.81852 2.67024 1.70587 1.81823 2.12871 1.72869 2.15577 1.86538 1.98544 1.88791 1.84354 3.13157 3.08433 3.16379 3.10166 3.05309 2.92470 3.03475 3.20379 2.91805 3.12692 3.04991 3.02941 3.00384 3.18571 3.06283 3.16516 3.23815 2.95862 3.16426 3.17545 3.22570 3.33232 3.02257 3.22411 3.20315 3.16083 3.05853 3.11353 3.18840 3.25721 0.86304 2.93397 -1.22462 -2.04914 -0.00545 2.11066 0.98364 2.88457 -1.23359 -1.09365 0.80727 2.97230 3.05949 -1.32277 0.84225 -0.31831 -2.14814 -0.30339 -0.50252 1.61545 -2.43021 -0.31225 1.70685 -2.45837 -0.99389 1.12872 -3.10521 2.43409 -0.13811 -1.81529 1.89570 0.04484 -1.91226 2.02048 0.06338 0.05641 1.95699 -1.93827 -0.03769 1.91137 -0.09139 -0.10260 -2.10536 -2.05172 2.19583 2.15621 0.12057 0.20802 -1.82761 -0.71487 1.32163 0.03689 -1.98398 -2.01629 2.24602 2.03916 0.01829 2.05875 -1.98859 0.14789 -2.11094 0.12490 2.26138 0.02395 2.25979 -1.88691 2.14957 -1.99829 -0.00842 -2.18752 -0.05219 1.93768 -0.79794 -3.04760 -0.43673 -2.49176 2.07953 -0.42092 1.64458 -2.45875 -1.52796 0.47866 2.76948 -1.50709 0.18849 2.19511 1.20765 -3.01234 -0.75129 0.44179 2.33145 -1.98925 1.33873 -0.57024 0.40905 2.30554 2.17309 -2.21361 -1.62206 0.27443 -1.36610 2.93860 0.70262 -1.90502 -0.15727 1.97693 0.08690 1.83464 -2.31435 1.24893 -0.91482 -1.45769 0.65859 -2.33819 -0.26798 1.75435 -2.45862 -0.28779 1.78243 -1.11445 0.90716 1.09331 -0.75287 -2.79951 0.19385 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-0.00000 -0.00003 0.00002 0.00008 -0.00004 0.00001 -0.00001 -0.00005 -0.00020 0.00008 0.00005 0.00001 0.00012 -0.00006 -0.00001 -0.00013 -0.00010 0.00006 -0.00024 -0.00018 -0.00003 0.00000 -0.00003 0.00002 -0.00008 0.00008 -0.00015 0.00002 0.00010 0.00008 0.00003 0.00020 0.00002 -0.00010 -0.00011 0.00006 -0.00003 0.00003 0.00016 -0.00024 0.00001 0.00034 -0.00035 -0.00000 0.00007 0.00004 -0.00015 0.00006 0.00017 0.00026 -0.00003 -0.00032 -0.00004 -0.00010 -0.00025 0.00006 0.00001 -0.00000 -0.00009 0.00002 0.00007 0.00009 -0.00022 -0.00005 0.00003 0.00010 0.00003 -0.00020 -0.00026 -0.00001 0.00035 0.00013 0.00004 0.00003 -0.00022 -0.00001 -0.00001 0.00003 0.00038 0.00007 0.00005 -0.00002 0.00008 -0.00013 0.00001 0.00019 0.00024 0.00022 -0.00009 -0.00000 0.00004 0.00005 -0.00017 -0.00006 -0.00017 -0.00010 0.00035 -0.00009 -0.00025 0.00028 0.00016 0.00003 0.00033 0.00027 -0.00003 0.00026 0.00009 -0.00025 -0.00018 -0.00010 -0.00019 -0.00013 -0.00016 -0.00002 0.00005 0.00001 0.00026 0.00022 0.00013 0.00027 0.00023 0.00014 0.00030 0.00026 0.00017 -0.00002 0.00034 0.00010 0.00034 -0.00003 0.00031 -0.00006 0.00046 0.00008 -0.00054 -0.00050 -0.00062 -0.00017 0.00003 -0.00033 -0.00012 0.00022 0.00006 0.00021 0.00005 -0.00038 -0.00029 -0.00032 -0.00024 -0.00003 0.00003 0.00005 0.00011 -0.00005 0.00010 0.00015 0.00029 0.00000 0.00015 -0.00030 -0.00002 -0.00029 -0.00025 -0.00016 -0.00013 -0.00017 -0.00013 0.00008 0.00014 0.00021 0.00012 0.00019 0.00025 0.00008 0.00015 0.00021 -0.00010 -0.00022 -0.00030 0.00006 -0.00005 -0.00014 -0.00005 0.00017 -0.00001 -0.00021 -0.00023 -0.00006 0.00001 0.00000 -0.00007 -0.00001 -0.00026 -0.00020 -0.00003 0.00003 0.00034 0.00030 0.00036 0.00016 0.00018 0.00038 0.00060 0.00049 0.00027 0.00014 0.00026 0.00013 -0.00022 -0.00034 -0.00043 -0.00057 -0.00014 0.00033 0.00012 0.00024 -0.00003 -0.00024 -0.00013 0.00001 0.00022 -0.00010 -0.00020 -0.00029 0.00026 -0.00039 0.00016 -0.00054 0.00001 0.00028 -0.00003 -0.00006 -0.00009 0.00012 0.00016 -0.00012 0.00022 -0.00006 0.00012 -0.00016 2.73122 2.64270 2.68391 2.74243 3.40929 3.41366 3.54904 3.51699 1.81950 1.91217 2.98841 1.83924 1.84677 1.82900 3.28199 1.96457 1.94812 1.93782 2.83199 2.86228 1.81994 3.46995 3.26798 1.84871 3.44120 1.86849 1.81652 3.93963 1.85802 1.83420 3.36593 3.52960 3.43560 1.84660 1.85764 1.83515 1.86175 3.38848 3.31632 1.84547 1.85031 3.51814 1.84899 1.84553 2.90666 1.81950 1.86774 3.54054 1.83835 1.84246 3.63981 1.88417 1.81806 3.14030 1.84323 1.83184 1.88502 1.86201 1.94257 1.92641 1.90239 1.94447 1.93919 2.04524 2.05358 1.79160 1.93753 1.75019 1.90885 2.01679 2.81954 1.82400 2.04525 1.93785 1.91257 1.83353 1.88950 1.84964 1.94040 1.87808 1.91480 2.08660 1.79437 1.84331 1.82759 1.92855 1.86518 1.79730 2.32826 1.77839 1.94250 1.70101 1.92809 2.43373 1.65366 2.71555 2.33248 1.97025 1.77853 1.80699 2.84513 1.59919 1.94902 1.91416 1.85537 2.35149 1.78227 2.02028 1.89570 1.81959 2.81252 1.85723 1.98739 1.83976 2.71558 2.01571 1.93958 1.78441 1.86073 1.97701 1.88401 1.95799 1.73105 1.81851 2.67059 1.70600 1.81827 2.12874 1.72847 2.15576 1.86537 1.98547 1.88829 1.84361 3.13162 3.08430 3.16387 3.10154 3.05310 2.92489 3.03498 3.20401 2.91796 3.12692 3.04995 3.02946 3.00367 3.18564 3.06266 3.16507 3.23850 2.95852 3.16401 3.17574 3.22587 3.33235 3.02290 3.22438 3.20311 3.16109 3.05862 3.11328 3.18822 3.25712 0.86285 2.93384 -1.22478 -2.04916 -0.00540 2.11067 0.98390 2.88478 -1.23347 -1.09338 0.80750 2.97244 3.05979 -1.32252 0.84242 -0.31833 -2.14780 -0.30329 -0.50217 1.61542 -2.42991 -0.31232 1.70731 -2.45829 -0.99443 1.12822 -3.10583 2.43392 -0.13807 -1.81562 1.89557 0.04506 -1.91220 2.02069 0.06343 0.05603 1.95670 -1.93859 -0.03792 1.91134 -0.09136 -0.10255 -2.10525 -2.05177 2.19593 2.15635 0.12087 0.20802 -1.82746 -0.71517 1.32160 0.03661 -1.98423 -2.01646 2.24589 2.03900 0.01816 2.05882 -1.98845 0.14809 -2.11082 0.12509 2.26164 0.02403 2.25994 -1.88670 2.14946 -1.99851 -0.00873 -2.18746 -0.05225 1.93753 -0.79799 -3.04743 -0.43673 -2.49198 2.07930 -0.42097 1.64459 -2.45875 -1.52803 0.47865 2.76923 -1.50728 0.18846 2.19513 1.20799 -3.01204 -0.75093 0.44195 2.33163 -1.98887 1.33933 -0.56974 0.40932 2.30569 2.17335 -2.21347 -1.62227 0.27409 -1.36652 2.93803 0.70249 -1.90469 -0.15715 1.97716 0.08686 1.83440 -2.31447 1.24894 -0.91460 -1.45780 0.65839 -2.33848 -0.26771 1.75396 -2.45846 -0.28833 1.78244 -1.11417 0.90713 1.09326 -0.75295 -2.79939 0.19401 -1.81656 1.92202 -0.08856 -2.11027 2.16235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.000904 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.858154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 40 7 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 35 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4454 1.3985 1.4203 1.4512 1.8039 1.8064 1.8779 1.8611 0.9628 1.0119 1.5812 0.9733 0.9773 0.9679 1.7368 1.0396 1.0309 1.0255 1.4986 1.5145 0.9631 1.8362 1.7293 0.9783 1.8211 0.9888 0.9613 2.0846 0.9832 0.9706 1.7813 1.8678 1.8183 0.9772 0.983 0.9711 0.9852 1.7932 1.7549 0.9766 0.9791 1.8614 0.9784 0.9766 1.5381 0.9628 0.9884 1.8735 0.9728 0.975 1.9263 0.9971 0.9621 1.6618 0.9754 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 1 1 9 9 25 4 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 22 23 23 26 21 18 11 11 25 5 22 22 22 28 28 29 6 6 31 27 34 34 35 21 17 17 17 37 37 38 29 29 40 39 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 22 23 24 24 24 25 27 27 27 27 27 27 30 30 30 32 33 33 33 35 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 40 7 9 25 47 25 47 47 16 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 35 26 35 35 27 21 25 26 26 24 28 29 32 29 32 32 31 32 32 30 35 49 49 33 37 38 46 38 46 46 40 41 41 42 41 43 44 43 44 44 46 48 48 108.0029 106.6807 111.3032 110.3748 108.9999 111.4129 111.1188 117.1792 117.6587 102.6506 111.0054 100.2817 109.37 115.5611 161.5532 104.5039 117.1977 111.0411 109.5839 105.0533 108.2624 105.9753 111.1814 107.6012 109.7186 119.5523 102.8038 105.6094 104.7115 110.4861 106.8657 102.9836 133.406 101.8906 111.2991 97.4591 110.4621 139.4561 94.7472 155.5699 133.661 112.8868 101.8981 103.5306 163.0226 91.6238 111.661 109.6586 106.3062 134.7489 102.1189 115.7594 108.6299 104.2514 161.145 106.4117 113.8742 105.4095 155.587 115.4865 111.142 102.242 106.6101 113.2687 107.9443 112.1958 99.1965 104.1936 152.9932 97.7392 104.1768 121.9663 99.0468 123.5166 106.8785 113.7574 108.169 105.6272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 5 10 10 16 8 21 27 30 14 14 2 42 36 10 14 5 10 10 16 8 21 27 30 14 14 2 42 36 6 9 11 13 17 19 26 29 31 34 38 40 43 46 49 6 9 11 13 17 19 26 29 31 34 38 40 43 46 30 8 24 16 36 18 24 39 42 33 36 39 45 45 33 30 8 24 16 36 18 24 39 42 33 36 39 45 45 1 6 1 1 1 6 1 3 1 1 1 6 5 1 2 1 6 1 1 1 6 1 3 1 1 1 6 5 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 -2 179.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7188 181.2721 177.7121 174.9292 167.5727 173.8782 183.5636 167.1919 179.1592 174.7469 173.5724 172.1071 182.5275 175.4874 181.3505 185.5325 169.5162 181.2987 181.9402 184.8191 190.9279 173.1808 184.728 183.5267 181.1021 175.2411 178.3921 182.6817 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 25 25 47 47 1 9 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 4 4 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 35 22 26 35 22 22 23 23 35 35 22 23 26 21 21 21 11 26 22 22 28 28 32 32 22 28 29 6 6 6 32 32 32 6 31 34 49 17 17 37 37 38 38 29 40 39 39 39 31 31 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 33 33 36 36 36 36 36 36 39 39 41 41 41 42 42 42 42 42 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 39 39 7 8 8 8 8 8 8 25 25 25 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 16 16 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 22 23 23 23 24 24 24 24 24 24 35 35 35 27 27 27 25 25 39 39 39 39 39 39 32 32 32 42 42 42 42 42 42 32 32 35 35 45 45 45 45 45 45 41 41 42 42 42 45 45 45 45 45 40 40 40 7 7 7 9 25 47 9 25 47 9 25 47 29 41 16 12 19 12 19 12 19 24 24 24 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 13 17 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 27 18 18 18 11 25 11 25 11 25 33 33 33 28 29 32 5 5 40 41 40 41 40 41 30 30 30 41 43 44 41 43 44 27 27 21 21 43 48 43 48 43 48 42 42 31 43 44 46 48 46 48 46 49.4485 168.1041 -70.1656 -117.4071 -0.3123 120.932 56.3586 165.2734 -70.6797 -62.6615 46.2533 170.3002 175.2958 -75.7893 48.2576 -18.2378 -123.0793 -17.3827 -28.792 92.5583 -139.241 -17.8907 97.7954 -140.8543 -56.9457 64.6709 -177.9155 139.4631 -7.913 -104.0085 108.6154 2.569 -109.5645 115.7651 3.6316 3.2319 112.1271 -111.0544 -2.1592 109.5134 -5.2362 -5.8786 -120.6282 -117.5549 125.812 123.5415 6.9084 11.9186 -104.7145 -40.9592 75.7237 2.1139 -113.6736 -115.5252 128.6873 116.8355 1.048 117.9576 -113.938 8.4733 -120.9481 7.1564 129.5677 1.3721 129.4765 -108.1122 123.1611 -114.4937 -0.4826 -125.3357 -2.9905 111.0206 -45.7186 -174.6146 -25.0227 -142.7676 119.1482 -24.1168 94.2274 -140.8762 -87.5457 27.425 158.6797 -86.3496 10.7998 125.7705 69.1933 -172.5945 -43.0457 25.3129 133.5822 -113.9754 76.7037 -32.6722 23.437 132.0978 124.5089 -126.8303 -92.9371 15.7237 -78.2716 168.3696 40.2573 -109.1495 -9.011 113.2695 4.9788 105.1173 -132.6022 71.5586 -52.4151 -83.5196 37.7346 -133.9685 -15.3539 100.5168 -140.8686 -16.489 102.1255 -63.853 51.9762 62.6423 -43.1361 -160.3999 11.1066 -104.0748 110.1106 -5.0708 -120.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0592338254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.870961 4.917744 4.465727 5.147076 4.271547 0.000000 4.950293 5.776030 3.589957 5.411859 5.560570 2.395478 4.584319 6.346408 5.947844 3.096924 3.519409 6.419417 3.320998 1.836205 2.343608 4.092691 3.715717 5.733122 5.922211 6.620941 3.168408 3.104381 4.034281 4.326061 4.756130 3.840815 4.058509 4.715156 4.589551 3.660188 4.335449 3.624103 0.978447 0.000000 4.865551 5.864551 3.619379 5.498650 5.055990 3.504224 5.000072 5.551380 5.209032 2.925899 2.954722 5.825257 3.537427 3.256195 3.781478 4.678648 4.576419 4.610008 4.878269 5.441571 1.867822 2.220880 2.680721 3.356995 3.948718 2.685582 3.695068 4.083264 4.333385 4.328649 5.028120 3.928933 0.976620 1.565604 0.000000 4.319899 4.586353 3.481946 4.206737 5.639687 3.153526 3.153433 7.218896 6.620995 4.329439 4.854493 6.973992 3.584321 2.714928 3.321045 2.796585 1.821123 7.829706 7.619391 8.788758 5.745742 5.271394 6.658831 5.816632 5.725276 5.769171 5.511136 6.452157 5.416449 4.260632 4.192245 4.718265 4.264051 3.579876 4.824566 0.000000 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4.674744 3.355845 2.820022 1.861445 3.098703 6.447747 5.694721 6.327534 4.539796 5.042290 4.387403 2.829817 3.036747 1.926295 0.000000 4.311412 3.479619 3.872759 5.029727 5.437762 3.713763 5.373096 5.772657 5.561158 6.758373 6.739802 5.071047 6.234199 4.337085 5.009206 5.655698 4.940867 6.803871 6.449377 7.633817 6.119468 5.210096 6.683138 6.907696 6.447914 6.591692 4.228521 5.090751 3.660476 3.187382 2.316948 3.514944 6.212971 5.469372 6.197990 3.790287 4.287512 3.815123 3.040091 2.922351 2.304079 0.997071 0.000000 5.712928 4.759930 5.276416 6.537008 6.689919 4.456912 6.944929 6.471583 6.473067 8.179176 8.139200 5.645395 7.722284 5.249090 5.750823 7.203940 6.456461 7.309414 7.031267 8.036648 7.066132 6.103457 7.493942 8.208297 7.757720 7.784103 4.745687 5.477911 4.216681 3.480094 2.507351 3.862262 7.328925 6.536454 7.239170 5.146141 5.516372 5.045665 3.545723 3.778592 2.585122 0.962079 1.573778 0.000000 3.561469 2.864270 3.344384 3.850935 4.921784 4.131021 4.048267 6.074812 5.603112 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7.037898 6.860588 6.518386 6.310337 6.462833 5.965052 6.284905 7.163985 6.515836 4.395866 3.671683 5.184754 6.467710 6.026912 7.266419 5.400511 5.527759 0.000000 2.740070 1.933436 2.826645 3.073024 4.078875 4.559179 3.634418 5.402096 4.860405 5.680337 5.603328 4.908489 4.988488 4.818725 5.663175 4.167115 3.680814 6.977953 6.427613 7.854064 5.942491 5.205393 6.619927 5.817526 5.219555 5.801970 4.861402 5.699717 4.198265 4.597125 3.997480 4.711639 5.992642 5.460815 6.054253 3.275023 3.908259 3.727436 3.405131 2.671103 3.232229 3.061493 2.169290 3.646321 0.969383 1.549358 4.486403 0.000000 4.358253 5.576382 3.341724 4.456143 4.742691 4.264992 3.504727 6.237110 5.602650 1.025459 1.638935 6.545605 1.666432 3.674504 4.273753 3.016421 3.187948 6.038111 6.038344 6.903971 3.241665 3.559230 4.154145 2.877799 3.476176 2.829412 5.056864 5.597846 5.394598 5.421027 5.912474 5.223298 1.538121 2.131053 2.029260 4.092415 4.796725 3.746400 6.421238 6.076616 6.727090 6.871747 6.447389 7.773940 5.871035 5.143691 5.500621 5.693942 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:-.0421,-.5734,-2.01;.0716,.732,-2.62;-.2941,-.3928,-.6463;-1.1412,-1.2209,-2.6344;1.1818,-1.3373,-2.1672;-1.3821,1.5587,2.5126;-2.5469,-1.6555,-1.5863;3.5546,-.0828,-1.2051;2.7734,-.5756,-1.5244;-1.5632,-3.1687,.7478;-.6249,-3.2425,.3062;3.3184,.8484,-1.3224;-2.1999,-2.6531,.1221;-2.0923,.8499,2.6434;-2.5339,1.0666,3.4714;-3.0887,-1.8451,-.8004;-3.2781,-.9676,-.4115;4.2097,-.4221,1.4011;4.0785,-.3931,.4215;5.1561,-.4929,1.5538;1.6171,-1.4946,1.859;1.5018,-.5686,1.5494;2.566,-1.5212,2.0614;.8118,-3.2263,-.1198;.9582,-2.7217,-.9437;1.222,-2.661,.572;1.9106,1.1989,1.4264;2.8432,1.026,1.6351;1.8897,1.5129,.4928;-.2439,2.6379,2.3121;-.3322,3.2062,1.5227;.6079,2.1733,2.1806;-.9977,-1.7376,2.7909;-1.3458,-.8238,2.759;-.0256,-1.6648,2.7315;-3.4616,.6969,.3041;-4.3681,.9941,.4347;-3.0146,.7581,1.1835;1.7821,2.2774,-1.0832;1.2007,1.7877,-1.6902;1.2631,3.0657,-.8388;-.3243,3.9412,-.1874;-1.0094,3.4131,-.6833;-.5208,4.87,-.3435;-2.0022,2.3549,-1.4932;-2.5022,1.7576,-.9061;1.3044,-1.608,-3.0831;-1.4473,1.7787,-2.0408;-1.4166,-2.6056,1.5922; 0.2236814 0.2097662 0.1912117 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= 606 606 606 606 606 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= 1.24D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 -3.65649080e-01 1.31392368e+00 9.97317703e-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 0.002807482 -0.001350622 -0.004698460 0.001373294 0.008013697 -0.000071625 -0.000090828 -0.000000485 0.009758477 -0.007680197 -0.003892215 -0.000229411 0.004584871 -0.002982272 0.001653898 -0.000527999 0.000235199 0.000854789 0.001505735 0.001684157 -0.004044217 0.002772281 -0.001715591 0.001597432 -0.004860345 -0.001416075 -0.001525512 -0.000575837 -0.002037411 0.000549166 -0.001452939 0.000265443 0.000849354 -0.000709133 0.004392900 -0.000477383 0.000747502 -0.000894070 0.000957734 -0.000057177 -0.002535248 -0.000699507 -0.000940892 0.000448179 0.003080300 -0.001289096 -0.001102099 0.000231444 -0.000385071 0.001768090 0.000568336 -0.004054448 0.000548873 0.004373365 -0.000156314 0.000242600 -0.003206605 0.003446617 -0.000791205 0.000015484 -0.002193076 -0.002755184 0.000827734 -0.000444586 0.003024815 -0.000355768 0.003185055 0.000033237 0.000153471 0.000845707 -0.001993047 -0.000076969 0.000455778 0.002855958 -0.002650625 0.000710607 0.000585911 0.000419814 -0.001486763 -0.001471672 0.001725132 0.003301013 -0.001232406 -0.000222551 0.000677330 0.001112784 -0.001003693 0.000158003 0.000536532 0.001082896 0.000054275 0.001865854 -0.001450414 0.002054011 -0.000591701 -0.000842818 -0.000641191 -0.001315936 0.001329561 -0.000428637 0.002370589 0.000670615 0.003113505 0.000415280 -0.000720902 0.000982407 -0.000705733 -0.003739173 -0.002997509 0.001059694 0.001622378 0.000378191 0.000107768 0.001369478 0.003168561 -0.001826103 0.000767325 -0.003757426 -0.001636636 -0.003710881 -0.001303282 0.001947147 0.000513950 0.003294938 -0.001610620 0.001572051 -0.001468878 0.000747040 -0.000801898 -0.000552667 0.003341492 0.000101669 -0.000329756 0.001797864 0.001051204 -0.001615965 -0.002258799 0.001284725 -0.000735622 0.000262145 -0.001944819 0.002164678 -0.003023470 -0.004590619 -0.001046207 -0.000524651 -0.001917932 0.009758477 0.002266362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88308187194 -1471.88308236347 -0.000000491534 -1471.88308235431 0.000000009164 -1471.88308237580 -0.000000021493 -1471.88308237602 -0.000000000223 -1471.88308237614 -0.000000000117 -1471.88308238 6 1.467276690869e+03 -7.822134179212e+03 2.715641831106e+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) PT48864.100S Fri Jul 19 01:56:37 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.691933 -0.377473 -0.273202 -0.375261 -0.753800 0.497433 0.282215 -0.586166 0.353275 -0.731875 0.451629 0.268231 0.533515 -0.833976 0.290122 -0.644517 0.382830 -0.719034 0.373750 0.314492 -0.746500 0.364726 0.381234 -0.616053 0.345893 0.347309 -0.738721 0.321197 0.395391 -0.692208 0.380866 0.363594 -0.650185 0.393887 0.325663 -0.752286 0.285663 0.433441 -0.642694 0.267783 0.374637 -0.797913 0.442271 0.302233 -0.624990 0.378933 0.274433 0.279393 0.458880 -0.00000 -24.65465 -24.64808 -24.64189 -19.17420 -19.16172 -19.15518 -19.14662 -19.13911 -19.13901 -19.13612 -19.13595 -19.13572 -19.13505 -19.13503 -19.13055 -19.12877 -19.12876 -19.12480 -6.86073 -1.20460 -1.16169 -1.15813 -1.08162 -1.05538 -1.04404 -1.04060 -1.03852 -1.03023 -1.02835 -1.02586 -1.02468 -1.02234 -1.01769 -1.01556 -1.01171 -1.00992 -1.00634 -0.58453 -0.58280 -0.57632 -0.57319 -0.56391 -0.56180 -0.56158 -0.55757 -0.55432 -0.55023 -0.54651 -0.54600 -0.54196 -0.53829 -0.53752 -0.53392 -0.52631 -0.50670 -0.49988 -0.46335 -0.45647 -0.45547 -0.44707 -0.44034 -0.43237 -0.43096 -0.42436 -0.42247 -0.41481 -0.41314 -0.40794 -0.40371 -0.39800 -0.39486 -0.39245 -0.38673 -0.38507 -0.37694 -0.37279 -0.36554 -0.35891 -0.35202 -0.34436 -0.34289 -0.33760 -0.33519 -0.33497 -0.33444 -0.33360 -0.33063 -0.32889 -0.32773 -0.32609 -0.32319 -0.02156 -0.00431 0.00886 0.01153 0.02604 0.03649 0.04647 0.05092 0.06281 0.06422 0.07416 0.08757 0.09428 0.09866 0.10015 0.10433 0.10705 0.10893 0.11368 0.11645 0.13213 0.13319 0.13997 0.14296 0.14623 0.14810 0.15261 0.15674 0.15972 0.16487 0.16883 0.17129 0.17340 0.17994 0.18222 0.18726 0.18808 0.19104 0.19351 0.19855 0.20534 0.20672 0.20802 0.21114 0.21537 0.21944 0.22124 0.22368 0.22513 0.23277 0.23531 0.23893 0.24070 0.24278 0.24463 0.24920 0.25284 0.25542 0.25959 0.26135 0.26415 0.26592 0.26955 0.27119 0.27205 0.27654 0.27987 0.28226 0.28620 0.29233 0.29490 0.29568 0.29958 0.30402 0.30580 0.30874 0.31150 0.31927 0.32219 0.32379 0.33135 0.33798 0.34281 0.35593 0.35818 0.36999 0.37516 0.38731 0.39624 0.40127 0.41051 0.41352 0.42479 0.43005 0.43410 0.43923 0.44824 0.45178 0.46605 0.47122 0.48711 0.49300 0.49473 0.50134 0.50694 0.51094 0.51259 0.52378 0.52549 0.53245 0.53704 0.54240 0.55377 0.55840 0.56436 0.56744 0.57228 0.57567 0.57842 0.58809 0.59557 0.59948 0.60733 0.61098 0.61386 0.62462 0.62860 0.63569 0.64411 0.64659 0.65219 0.65552 0.66408 0.66746 0.66814 0.67028 0.67968 0.68643 0.69008 0.69143 0.70108 0.71460 0.75033 0.79096 0.93303 0.94921 0.95364 0.95917 0.96374 0.97174 0.98087 0.98271 0.98675 0.99147 0.99243 0.99680 1.00164 1.00314 1.00936 1.01728 1.02212 1.02799 1.03001 1.03857 1.04078 1.04576 1.05733 1.06089 1.06301 1.06825 1.07320 1.07459 1.08112 1.08924 1.09744 1.09860 1.10352 1.10763 1.10995 1.11841 1.12066 1.12664 1.13009 1.14108 1.14492 1.15495 1.17487 1.18045 1.19507 1.21055 1.22102 1.22198 1.23871 1.24776 1.25305 1.26209 1.27615 1.27874 1.29018 1.29583 1.30036 1.30257 1.30928 1.31494 1.31952 1.32860 1.34179 1.34723 1.35738 1.36245 1.36575 1.37525 1.38070 1.40010 1.40329 1.41177 1.41774 1.42078 1.42512 1.43021 1.43651 1.44719 1.45145 1.45512 1.46040 1.46460 1.47489 1.48517 1.48963 1.49345 1.50358 1.50834 1.51258 1.51595 1.53520 1.54041 1.54981 1.55897 1.56706 1.56823 1.57508 1.58423 1.59516 1.59962 1.60652 1.61438 1.61860 1.63049 1.63412 1.63863 1.65024 1.65611 1.66875 1.67378 1.68805 1.70048 1.70242 1.71858 1.71963 1.73189 1.74191 1.75193 1.75949 1.76966 1.77644 1.78619 1.80471 1.80626 1.81359 1.81985 1.82519 1.84159 1.84334 1.85175 1.85344 1.86647 1.89179 1.99854 2.01124 2.01579 2.02762 2.03809 2.04781 2.07732 2.09577 2.12255 2.15450 2.15775 2.19586 2.21159 2.22437 2.23084 2.24655 2.24780 2.25302 2.26688 2.27260 2.28839 2.29906 2.30405 2.31856 2.32406 2.34122 2.34770 2.36340 2.37151 2.39779 2.40734 2.40874 2.42491 2.44420 2.45240 2.45503 2.47037 2.47988 2.52003 2.56196 2.57804 2.60804 2.61192 2.64349 2.65739 2.66527 2.67939 2.68137 2.69653 2.70383 2.71239 2.72259 2.74069 2.75690 2.76594 2.77098 2.77754 2.78293 2.79345 2.80899 2.82315 2.83197 2.84633 2.86940 2.87421 2.91966 2.94772 3.05416 3.05749 3.05840 3.07123 3.07440 3.08233 3.09770 3.10249 3.10446 3.10906 3.12336 3.12450 3.12852 3.13266 3.13580 3.13862 3.14599 3.14756 3.15520 3.15817 3.17287 3.17776 3.18225 3.18927 3.19705 3.20167 3.21094 3.22384 3.23145 3.27339 3.28406 3.28676 3.29045 3.29501 3.30605 3.31532 3.32589 3.33829 3.34175 3.34376 3.35939 3.36275 3.37683 3.39780 3.51947 3.54291 3.66351 3.66971 3.67517 3.68547 3.70060 3.70541 3.71511 3.72686 3.74691 3.74749 3.75996 3.76133 3.77104 3.78493 3.80469 3.81524 3.83099 3.85665 3.86089 3.87356 3.87802 3.88533 3.89657 3.90257 3.90751 3.90901 3.91670 3.92286 3.92948 3.93672 3.94112 3.94212 3.95477 3.96558 3.96824 3.97469 4.00029 4.01890 4.09639 4.22660 4.23975 4.36553 4.65596 4.70188 4.97633 4.98215 4.99906 5.01400 5.01738 5.01958 5.02741 5.03501 5.03923 5.05532 5.06995 5.08340 5.14688 5.17087 5.19891 5.31133 5.37738 5.39201 5.40244 5.40827 5.42670 5.43793 5.44765 5.45742 5.46518 5.48219 5.49387 5.52318 5.54793 5.57896 5.64578 5.65021 5.65728 5.66409 5.66929 5.67572 5.67831 5.68991 5.70158 5.71497 5.72670 5.74016 5.74436 5.76114 5.78010 6.38974 6.41647 6.42595 6.49796 6.55563 6.57682 6.59302 6.66158 6.67864 14.57235 49.88574 49.89132 49.89620 49.89911 49.90351 49.91072 49.91858 49.92693 49.93031 49.93828 49.94472 49.94895 49.95730 49.96692 49.98431 66.84922 66.87347 66.88957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.678723 -0.359019 -0.273479 -0.368622 -0.730154 0.473440 0.277695 -0.592671 0.351676 -0.724602 0.453206 0.289290 0.529422 -0.804127 0.291367 -0.638916 0.380292 -0.719213 0.361056 0.322099 -0.727539 0.353617 0.368210 -0.624260 0.344088 0.346545 -0.737585 0.341305 0.380021 -0.696978 0.378470 0.367596 -0.662049 0.394921 0.327443 -0.737450 0.287455 0.412344 -0.680851 0.268404 0.384828 -0.774046 0.419465 0.304794 -0.626604 0.377799 0.275160 0.272934 0.464500 -0.00000 -1.35443026e-01 1.45563751e+00 8.86551565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3443 3.6999 2.2534 4.3457 -102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241 14.8963 -7.9898 -6.9065 -11.6509 -5.6680 4.2241 4.7117 117.1251 -1.8817 2.8048 30.3523 79.2808 2.6820 -11.0592 -27.4411 -14.7398 -2506.4420 -2687.0810 -2214.3090 -202.9677 96.8829 -74.2905 -37.7459 -117.0099 101.8161 -1089.5934 -836.8958 -929.9610 36.2794 -10.8761 -81.0801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8830824 6.23E-9 2.305E-5 7.9058587,-6.31112,-1.5947388,-7.696038,-7.7997381,4.7228952 C01 [X(B1F3H30O15)] 0.1219822 1.3245341 1.0742108 -0.000032725 0.000068338 0.000075274 -0.000001905 0.000003971 -0.000019658 0.000005701 -0.000011544 -0.000021650 -0.000043404 -0.000015249 0.000003288 0.000057188 -0.000027883 -0.000017627 0.000029095 0.000037041 0.000010112 0.000000483 -0.000001811 -0.000023479 0.000019456 -0.000000946 -0.000008184 -0.000013087 -0.000019874 0.000003500 -0.000002364 -0.000000478 0.000002462 -0.000012152 0.000001158 0.000007152 -0.000001485 0.000021687 0.000002530 0.000013363 -0.000012843 0.000006290 -0.000010988 -0.000042826 -0.000038423 -0.000000282 0.000005260 0.000027808 -0.000002000 -0.000021465 -0.000000008 -0.000008785 0.000041348 0.000018903 -0.000001104 0.000011123 0.000020767 -0.000013943 0.000002164 -0.000027820 0.000018410 -0.000004620 0.000003275 -0.000055336 -0.000048032 -0.000026385 0.000057563 0.000034474 -0.000000420 0.000019598 -0.000013978 0.000028987 0.000026748 -0.000009784 0.000001096 -0.000027993 0.000009451 -0.000029014 0.000004720 0.000016299 0.000017355 -0.000072843 -0.000008227 0.000034906 0.000034163 -0.000012396 -0.000007272 -0.000002154 0.000019230 -0.000017351 -0.000043027 -0.000000412 0.000005193 0.000009286 0.000005535 0.000010209 0.000032738 -0.000006747 -0.000014223 -0.000004078 -0.000030860 0.000012984 -0.000005020 0.000021870 0.000011808 0.000012112 0.000029261 -0.000008181 0.000008571 -0.000001425 -0.000029554 -0.000018024 0.000004303 0.000006467 0.000005858 -0.000010604 0.000018078 0.000037563 0.000003231 -0.000031973 -0.000005240 -0.000010004 0.000005079 -0.000038386 0.000000795 0.000032401 0.000046660 0.000008434 0.000009926 -0.000036443 -0.000021231 -0.000018269 -0.000001147 0.000026060 -0.000004185 0.000023066 0.000018363 0.000015383 -0.000006046 -0.000010598 -0.000002774 0.000011812 -0.000009184 0.000000128 -0.000004982 -0.000025375 -0.000022571 -0.000009211 -0.000011002 -0.000022342 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:-.4474,-.2874,-1.9567;-.3849,1.0852,-2.4051;-.4152,-.2872,-.5585;-1.6819,-.8127,-2.4228;.6777,-1.0566,-2.4551;-.7505,1.2456,2.9783;-2.8749,-1.3465,-1.1759;3.2588,-.0118,-1.8417;2.4041,-.4344,-2.0563;-1.5346,-3.1905,.6974;-.7074,-3.2297,.0691;3.0554,.933,-1.7887;-2.2531,-2.5768,.285;-1.4587,.5457,3.1587;-1.7157,.6599,4.0797;-3.2607,-1.6262,-.3272;-3.3213,-.8049,.2009;4.3953,-.7211,.5124;4.0753,-.5553,-.4083;5.3479,-.8385,.4598;1.8891,-1.773,1.3455;1.7659,-.8106,1.1866;2.8564,-1.8535,1.3462;.6158,-3.1958,-.6337;.6243,-2.588,-1.3988;1.1847,-2.7418,.027;2.2387,.945,1.2102;3.1832,.7193,1.2016;2.0513,1.3837,.3482;.3832,2.3097,2.6908;.1723,2.9824,2.015;1.1657,1.8437,2.3311;-.4999,-2.0674,2.7493;-.7969,-1.1483,2.9056;.4439,-2.0145,2.5039;-3.2686,.7511,1.1455;-4.1139,1.053,1.4942;-2.6544,.6795,1.9166;1.6771,2.3584,-1.0623;.9615,1.9725,-1.5964;1.2604,3.1204,-.6191;-.1169,3.9431,.447;-.9142,3.5068,.0369;-.2891,4.8896,.454;-2.1037,2.597,-.6833;-2.51,1.9395,-.0883;.6024,-1.2034,-3.4037;-1.7001,2.0854,-1.401;-1.1938,-2.752,1.5594; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF12 gas 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:-.4474,-.2874,-1.9567;-.3849,1.0852,-2.4051;-.4152,-.2872,-.5585;-1.6819,-.8127,-2.4228;.6777,-1.0566,-2.4551;-.7505,1.2456,2.9783;-2.8749,-1.3465,-1.1759;3.2588,-.0118,-1.8417;2.4041,-.4344,-2.0563;-1.5346,-3.1905,.6974;-.7074,-3.2297,.0691;3.0554,.933,-1.7887;-2.2531,-2.5768,.285;-1.4587,.5457,3.1587;-1.7157,.6599,4.0797;-3.2607,-1.6262,-.3272;-3.3213,-.8049,.2009;4.3953,-.7211,.5124;4.0753,-.5553,-.4083;5.3479,-.8385,.4597;1.8891,-1.773,1.3455;1.7659,-.8106,1.1866;2.8564,-1.8535,1.3462;.6158,-3.1958,-.6337;.6243,-2.588,-1.3988;1.1847,-2.7418,.027;2.2387,.945,1.2102;3.1832,.7193,1.2016;2.0513,1.3837,.3482;.3832,2.3097,2.6908;.1723,2.9824,2.015;1.1657,1.8437,2.3311;-.4999,-2.0674,2.7493;-.7969,-1.1483,2.9056;.4439,-2.0145,2.5039;-3.2686,.7511,1.1455;-4.1139,1.053,1.4942;-2.6544,.6795,1.9166;1.6771,2.3584,-1.0623;.9615,1.9725,-1.5964;1.2604,3.1204,-.6191;-.1169,3.9431,.447;-.9142,3.5068,.0369;-.2891,4.8896,.454;-2.1037,2.597,-.6833;-2.51,1.9395,-.0883;.6024,-1.2034,-3.4037;-1.7001,2.0854,-1.401;-1.1938,-2.752,1.5594; Optimization 15-agua-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 40 7 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 35 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4454 1.3985 1.4203 1.4512 1.8039 1.8064 1.8779 1.8611 0.9628 1.0119 1.5812 0.9733 0.9773 0.9679 1.7368 1.0396 1.0309 1.0255 1.4986 1.5145 0.9631 1.8362 1.7293 0.9783 1.8211 0.9888 0.9613 2.0846 0.9832 0.9706 1.7813 1.8678 1.8183 0.9772 0.983 0.9711 0.9852 1.7932 1.7549 0.9766 0.9791 1.8614 0.9784 0.9766 1.5381 0.9628 0.9884 1.8735 0.9728 0.975 1.9263 0.9971 0.9621 1.6618 0.9754 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 1 1 9 9 25 4 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 22 23 23 26 21 18 11 11 25 5 22 22 22 28 28 29 6 6 31 27 34 34 35 21 17 17 17 37 37 38 29 29 40 39 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 22 23 24 24 24 25 27 27 27 27 27 27 30 30 30 32 33 33 33 35 36 36 36 36 36 36 39 39 39 41 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 40 7 9 25 47 25 47 47 16 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 35 26 35 35 27 21 25 26 26 24 28 29 32 29 32 32 31 32 32 30 35 49 49 33 37 38 46 38 46 46 40 41 41 42 41 43 44 43 44 44 46 48 48 108.0029 106.6807 111.3032 110.3748 108.9999 111.4129 111.1188 117.1792 117.6587 102.6506 111.0054 100.2817 109.37 115.5611 161.5532 104.5039 117.1977 111.0411 109.5839 105.0533 108.2624 105.9753 111.1814 107.6012 109.7186 119.5523 102.8038 105.6094 104.7115 110.4861 106.8657 102.9836 133.406 101.8906 111.2991 97.4591 110.4621 139.4561 94.7472 155.5699 133.661 112.8868 101.8981 103.5306 163.0226 91.6238 111.661 109.6586 106.3062 134.7489 102.1189 115.7594 108.6299 104.2514 161.145 106.4117 113.8742 105.4095 155.587 115.4865 111.142 102.242 106.6101 113.2687 107.9443 112.1958 99.1965 104.1936 152.9932 97.7392 104.1768 121.9663 99.0468 123.5166 106.8785 113.7574 108.169 105.6272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 14 5 10 10 16 8 21 27 30 14 14 2 42 36 10 14 5 10 10 16 8 21 27 30 14 14 2 42 36 10 6 9 11 13 17 19 26 29 31 34 38 40 43 46 49 6 9 11 13 17 19 26 29 31 34 38 40 43 46 49 30 8 24 16 36 18 24 39 42 33 36 39 45 45 33 30 8 24 16 36 18 24 39 42 33 36 39 45 45 33 1 6 1 1 1 6 1 3 1 1 1 6 5 1 2 1 6 1 1 1 6 1 3 1 1 1 6 5 1 2 -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 -2 179.4257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7188 181.2721 177.7121 174.9292 167.5727 173.8782 183.5636 167.1919 179.1592 174.7469 173.5724 172.1071 182.5275 175.4874 181.3505 185.5325 169.5162 181.2987 181.9402 184.8191 190.9279 173.1808 184.728 183.5267 181.1021 175.2411 178.3921 182.6817 186.6247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 25 25 47 47 1 9 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 4 4 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 35 22 26 35 22 22 23 23 35 35 22 23 26 21 21 21 11 26 22 22 28 28 32 32 22 28 29 6 6 6 32 32 32 6 31 34 49 17 17 37 37 38 38 29 40 39 39 39 31 31 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 33 33 36 36 36 36 36 36 39 39 41 41 41 42 42 42 42 42 42 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 39 39 7 8 8 8 8 8 8 25 25 25 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 16 16 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 22 23 23 23 24 24 24 24 24 24 35 35 35 27 27 27 25 25 39 39 39 39 39 39 32 32 32 42 42 42 42 42 42 32 32 35 35 45 45 45 45 45 45 41 41 42 42 42 45 45 45 45 45 45 40 40 40 7 7 7 9 25 47 9 25 47 9 25 47 29 41 16 12 19 12 19 12 19 24 24 24 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 13 17 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 27 18 18 18 11 25 11 25 11 25 33 33 33 28 29 32 5 5 40 41 40 41 40 41 30 30 30 41 43 44 41 43 44 27 27 21 21 43 48 43 48 43 48 42 42 31 43 44 46 48 46 48 46 48 49.4485 168.1041 -70.1656 -117.4071 -0.3123 120.932 56.3586 165.2734 -70.6797 -62.6615 46.2533 170.3002 175.2958 -75.7893 48.2576 -18.2378 -123.0793 -17.3827 -28.792 92.5583 -139.241 -17.8907 97.7954 -140.8543 -56.9457 64.6709 -177.9155 139.4631 -7.913 -104.0085 108.6154 2.569 -109.5645 115.7651 3.6316 3.2319 112.1271 -111.0544 -2.1592 109.5134 -5.2362 -5.8786 -120.6282 -117.5549 125.812 123.5415 6.9084 11.9186 -104.7145 -40.9592 75.7237 2.1139 -113.6736 -115.5252 128.6873 116.8355 1.048 117.9576 -113.938 8.4733 -120.9481 7.1564 129.5677 1.3721 129.4765 -108.1122 123.1611 -114.4937 -0.4826 -125.3357 -2.9905 111.0206 -45.7186 -174.6146 -25.0227 -142.7676 119.1482 -24.1168 94.2274 -140.8762 -87.5457 27.425 158.6797 -86.3496 10.7998 125.7705 69.1933 -172.5945 -43.0457 25.3129 133.5822 -113.9754 76.7037 -32.6722 23.437 132.0978 124.5089 -126.8303 -92.9371 15.7237 -78.2716 168.3696 40.2573 -109.1495 -9.011 113.2695 4.9788 105.1173 -132.6022 71.5586 -52.4151 -83.5196 37.7346 -133.9685 -15.3539 100.5168 -140.8686 -16.489 102.1255 -63.853 51.9762 62.6423 -43.1361 -160.3999 11.1066 -104.0748 110.1106 -5.0708 -120.916 123.9026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00046 0.00054 0.00066 0.00105 0.00113 0.00143 0.00168 0.00182 0.00222 0.00224 0.00243 0.00254 0.00278 0.00299 0.00346 0.00348 0.00379 0.00416 0.00435 0.00446 0.00470 0.00504 0.00528 0.00566 0.00585 0.00622 0.00647 0.00653 0.00710 0.00735 0.00755 0.00769 0.00832 0.00865 0.00877 0.00927 0.00969 0.00973 0.01049 0.01105 0.01158 0.01185 0.01212 0.01247 0.01273 0.01303 0.01320 0.01350 0.01356 0.01415 0.01443 0.01476 0.01486 0.01521 0.01570 0.01632 0.01658 0.01693 0.01707 0.01772 0.01834 0.01866 0.01965 0.02015 0.02070 0.02137 0.02204 0.02263 0.02328 0.02444 0.02525 0.02599 0.02638 0.02746 0.02815 0.02890 0.02934 0.03030 0.03158 0.03274 0.03514 0.03619 0.03802 0.03916 0.04196 0.04259 0.04390 0.04448 0.04693 0.04813 0.05013 0.05360 0.05574 0.05783 0.05982 0.06208 0.06384 0.06826 0.06893 0.07216 0.07888 0.08313 0.10530 0.12148 0.13865 0.16511 0.20690 0.24048 0.25378 0.27785 0.29461 0.30854 0.33702 0.37050 0.38812 0.39815 0.40937 0.41157 0.42269 0.43571 0.44590 0.45059 0.45866 0.46336 0.47073 0.47371 0.47767 0.48031 0.48667 0.49006 0.49283 0.49385 0.50500 0.50947 0.51279 0.53525 0.53587 0.53716 0.53975 0.54290 Angle between quadratic step and forces= 74.36 degrees. 1 2 3 0.00167446 0.00001363 0.00000000 0.00001089 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.73132 2.64276 2.68393 2.74242 3.40879 3.41361 3.54876 3.51697 1.81952 1.91222 2.98813 1.83926 1.84680 1.82902 3.28216 1.96457 1.94820 1.93784 2.83199 2.86202 1.81996 3.46992 3.26789 1.84873 3.44142 1.86851 1.81653 3.93934 1.85802 1.83423 3.36610 3.52967 3.43608 1.84661 1.85762 1.83516 1.86172 3.38864 3.31632 1.84552 1.85029 3.51762 1.84900 1.84554 2.90663 1.81951 1.86777 3.54049 1.83839 1.84247 3.64017 1.88419 1.81807 3.14030 1.84323 1.83187 1.88501 1.86193 1.94261 1.92640 1.90241 1.94452 1.93939 2.04516 2.05353 1.79159 1.93741 1.75024 1.90887 2.01692 2.81964 1.82394 2.04549 1.93803 1.91260 1.83353 1.88954 1.84962 1.94048 1.87799 1.91495 2.08658 1.79426 1.84323 1.82756 1.92835 1.86516 1.79740 2.32837 1.77833 1.94254 1.70098 1.92793 2.43397 1.65365 2.71521 2.33282 1.97025 1.77846 1.80695 2.84528 1.59914 1.94885 1.91390 1.85539 2.35181 1.78231 2.02038 1.89595 1.81953 2.81251 1.85724 1.98748 1.83974 2.71550 2.01562 1.93979 1.78446 1.86070 1.97691 1.88398 1.95819 1.73130 1.81852 2.67024 1.70587 1.81823 2.12871 1.72869 2.15577 1.86538 1.98544 1.88791 1.84354 3.13157 3.08433 3.16379 3.10166 3.05309 2.92470 3.03475 3.20379 2.91805 3.12692 3.04991 3.02941 3.00384 3.18571 3.06283 3.16516 3.23815 2.95862 3.16426 3.17545 3.22570 3.33232 3.02257 3.22411 3.20315 3.16083 3.05853 3.11353 3.18840 3.25721 0.86304 2.93397 -1.22462 -2.04914 -0.00545 2.11066 0.98364 2.88457 -1.23359 -1.09365 0.80727 2.97230 3.05949 -1.32277 0.84225 -0.31831 -2.14814 -0.30339 -0.50252 1.61545 -2.43021 -0.31225 1.70685 -2.45837 -0.99389 1.12872 -3.10521 2.43409 -0.13811 -1.81529 1.89570 0.04484 -1.91226 2.02048 0.06338 0.05641 1.95699 -1.93827 -0.03769 1.91137 -0.09139 -0.10260 -2.10536 -2.05172 2.19583 2.15621 0.12057 0.20802 -1.82761 -0.71487 1.32163 0.03689 -1.98398 -2.01629 2.24602 2.03916 0.01829 2.05875 -1.98859 0.14789 -2.11094 0.12490 2.26138 0.02395 2.25979 -1.88691 2.14957 -1.99829 -0.00842 -2.18752 -0.05219 1.93768 -0.79794 -3.04760 -0.43673 -2.49176 2.07953 -0.42092 1.64458 -2.45875 -1.52796 0.47866 2.76948 -1.50709 0.18849 2.19511 1.20765 -3.01234 -0.75129 0.44179 2.33145 -1.98925 1.33873 -0.57024 0.40905 2.30554 2.17309 -2.21361 -1.62206 0.27443 -1.36610 2.93860 0.70262 -1.90502 -0.15727 1.97693 0.08690 1.83464 -2.31435 1.24893 -0.91482 -1.45769 0.65859 -2.33819 -0.26798 1.75435 -2.45862 -0.28779 1.78243 -1.11445 0.90716 1.09331 -0.75287 -2.79951 0.19385 -1.81645 1.92179 -0.08850 -2.11038 2.16251 0.00000 -0.00002 0.00004 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00000 0.00000 0.00003 -0.00002 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00005 0.00003 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00018 0.00016 0.00032 0.00081 -0.00006 0.00109 -0.00128 -0.00000 0.00010 -0.00016 0.00003 0.00001 0.00006 0.00078 0.00001 -0.00011 -0.00004 0.00011 0.00046 0.00006 -0.00030 0.00002 0.00010 -0.00042 0.00001 0.00004 0.01303 0.00037 -0.00022 -0.00024 -0.00147 -0.00547 0.00009 0.00000 0.00023 0.00014 -0.00012 0.00017 -0.00007 0.00010 0.00132 0.00004 0.00009 0.00025 0.00004 0.00005 -0.00026 -0.00001 0.00019 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Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.014520 0.001682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.908864e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2167.3923668378 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) -0.0597919767 0.000000 1.445354 0.000000 1.398489 2.300925 0.000000 1.420277 2.298847 2.314306 0.000000 1.451227 2.391482 2.320198 2.372390 0.000000 5.176489 5.398215 3.869283 5.854614 6.071378 0.000000 2.761173 3.691136 2.748286 1.806404 3.787006 5.337551 0.000000 3.718183 3.846716 3.901351 5.038759 2.851251 6.394329 6.312398 0.000000 2.857066 3.195270 3.195895 4.119813 1.877921 6.174255 5.429089 0.977283 0.000000 4.080992 5.406437 3.355553 3.925736 4.402985 5.049392 2.950538 6.287131 5.540116 0.000000 3.581699 4.984405 3.022850 3.605690 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6.036560 5.660392 5.964775 5.022537 5.963724 4.615804 4.028842 3.564660 4.401522 5.305501 4.629654 5.574874 1.873548 2.421261 2.372365 4.319326 3.785071 3.986558 3.166692 2.240290 3.732263 0.975397 0.000000 2.008702 2.685062 3.157464 2.516426 0.962848 6.968320 4.132166 3.303964 2.377619 5.033334 4.228629 3.631771 4.862713 7.097265 8.052750 4.956478 5.342896 5.473100 4.631817 6.130201 4.953229 4.751720 5.297577 3.412140 2.436624 3.804663 5.346113 5.618380 4.782141 7.037898 6.860588 6.518386 6.310337 6.462833 5.965052 6.284905 7.163985 6.515836 4.395866 3.671683 5.184754 6.467710 6.026912 7.266419 5.400511 5.527759 0.000000 2.740070 1.933436 2.826645 3.073024 4.078875 4.559179 3.634418 5.402096 4.860405 5.680337 5.603328 4.908489 4.988488 4.818725 5.663175 4.167115 3.680814 6.977953 6.427613 7.854064 5.942491 5.205393 6.619927 5.817526 5.219555 5.801970 4.861402 5.699717 4.198265 4.597125 3.997480 4.711639 5.992642 5.460815 6.054253 3.275023 3.908259 3.727436 3.405131 2.671103 3.232229 3.061493 2.169290 3.646321 0.969383 1.549358 4.486403 0.000000 4.358253 5.576382 3.341724 4.456143 4.742691 4.264992 3.504727 6.237110 5.602650 1.025459 1.638935 6.545605 1.666432 3.674504 4.273753 3.016421 3.187948 6.038111 6.038344 6.903971 3.241665 3.559230 4.154145 2.877799 3.476176 2.829412 5.056864 5.597846 5.394598 5.421027 5.912474 5.223298 1.538121 2.131053 2.029260 4.092415 4.796725 3.746400 6.421238 6.076616 6.727090 6.871747 6.447389 7.773940 5.871035 5.143691 5.500621 5.693942 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:-.0421,-.5734,-2.01;.0716,.732,-2.62;-.2941,-.3928,-.6463;-1.1412,-1.2209,-2.6344;1.1818,-1.3373,-2.1672;-1.3821,1.5587,2.5126;-2.5469,-1.6555,-1.5863;3.5546,-.0828,-1.2051;2.7734,-.5756,-1.5244;-1.5632,-3.1687,.7478;-.6249,-3.2425,.3062;3.3184,.8484,-1.3224;-2.1999,-2.6531,.1221;-2.0923,.8499,2.6434;-2.5339,1.0666,3.4714;-3.0887,-1.8451,-.8004;-3.2781,-.9676,-.4115;4.2097,-.4221,1.4011;4.0785,-.3931,.4215;5.1561,-.4929,1.5538;1.6171,-1.4946,1.859;1.5018,-.5686,1.5494;2.566,-1.5212,2.0614;.8118,-3.2263,-.1198;.9582,-2.7217,-.9437;1.222,-2.661,.572;1.9106,1.1989,1.4264;2.8432,1.026,1.6351;1.8897,1.5129,.4928;-.2439,2.6379,2.3121;-.3322,3.2062,1.5227;.6079,2.1733,2.1806;-.9977,-1.7376,2.7909;-1.3458,-.8238,2.759;-.0256,-1.6648,2.7315;-3.4616,.6969,.3041;-4.3681,.9941,.4347;-3.0146,.7581,1.1835;1.7821,2.2774,-1.0832;1.2007,1.7877,-1.6902;1.2631,3.0657,-.8388;-.3243,3.9412,-.1874;-1.0094,3.4131,-.6833;-.5208,4.87,-.3435;-2.0022,2.3549,-1.4932;-2.5022,1.7576,-.9061;1.3044,-1.608,-3.0831;-1.4473,1.7787,-2.0408;-1.4166,-2.6056,1.5922; 0.2236814 0.2097662 0.1912117 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= 1.24D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88308237601 -1471.88308238 1 1.467276701258e+03 -7.822134182084e+03 2.715641823589e+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 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= 800000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.08% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 7.12D+01 1.09D+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= 4.03D+00 1.77D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.26D-02 1.50D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.47D-04 1.05D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.19D-07 3.03D-05. 96 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.89D-10 7.12D-07. 7 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.39D-13 2.40D-08. 1 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 8.63D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.424 -1.110 146.254 0.678 0.428 142.065 177.856 -1.226 173.186 1.316 1.042 174.579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30123.600S Fri Jul 19 02:28:42 2024 -24.65465 -24.64808 -24.64189 -19.17420 -19.16172 -19.15518 -19.14662 -19.13911 -19.13901 -19.13612 -19.13595 -19.13572 -19.13505 -19.13503 -19.13055 -19.12877 -19.12876 -19.12480 -6.86073 -1.20460 -1.16169 -1.15813 -1.08162 -1.05538 -1.04404 -1.04060 -1.03852 -1.03023 -1.02835 -1.02586 -1.02468 -1.02234 -1.01769 -1.01556 -1.01171 -1.00992 -1.00634 -0.58453 -0.58280 -0.57632 -0.57319 -0.56391 -0.56180 -0.56158 -0.55757 -0.55432 -0.55023 -0.54651 -0.54600 -0.54196 -0.53829 -0.53752 -0.53392 -0.52631 -0.50670 -0.49988 -0.46335 -0.45647 -0.45547 -0.44707 -0.44034 -0.43237 -0.43096 -0.42436 -0.42247 -0.41481 -0.41314 -0.40794 -0.40371 -0.39800 -0.39486 -0.39245 -0.38673 -0.38507 -0.37694 -0.37279 -0.36554 -0.35891 -0.35202 -0.34436 -0.34289 -0.33760 -0.33519 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49.88574 49.89132 49.89620 49.89911 49.90351 49.91072 49.91858 49.92693 49.93031 49.93828 49.94472 49.94895 49.95730 49.96692 49.98431 66.84922 66.87347 66.88957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.678722 -0.359019 -0.273479 -0.368622 -0.730154 0.473440 0.277695 -0.592671 0.351676 -0.724602 0.453206 0.289290 0.529422 -0.804127 0.291367 -0.638916 0.380293 -0.719213 0.361056 0.322099 -0.727539 0.353617 0.368210 -0.624260 0.344088 0.346545 -0.737586 0.341305 0.380021 -0.696978 0.378470 0.367596 -0.662049 0.394921 0.327443 -0.737449 0.287455 0.412343 -0.680851 0.268404 0.384828 -0.774047 0.419465 0.304794 -0.626604 0.377799 0.275161 0.272934 0.464500 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 0.678722 -0.359019 -0.273479 -0.368622 -0.454994 0.048296 0.722526 -0.039320 0.019071 -0.036058 -0.005712 0.066373 -0.016260 0.049088 0.060316 -0.037651 -0.027619 -0.049787 0.024129 -0.00000 -1.35442547e-01 1.45563834e+00 8.86551210e-01 1.52424197e+02 -1.11027065e+00 1.46253555e+02 6.78338424e-01 4.27629963e-01 1.42064990e+02 -3.0632 -0.0001 0.0002 0.0008 0.7063 1.9684 45.5509 49.2326 54.0370 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 45.5498 49.2322 54.0364 58.1819 59.8835 60.8774 63.5777 68.7765 72.9751 74.8930 79.3695 83.7644 93.5097 98.0695 106.3090 108.3434 113.1740 118.9540 135.8036 141.4503 153.1046 156.3044 166.8073 170.1949 180.5464 189.8143 194.6638 198.5171 202.8541 207.4381 208.9591 219.1383 253.4149 273.2114 273.8119 288.8726 305.3075 317.2964 320.1611 326.8438 332.5351 335.3293 347.1902 354.0366 359.8925 368.6768 382.1641 389.4136 416.2331 424.8204 446.0867 458.0207 459.9291 483.5386 490.1835 500.5253 507.2458 524.8973 532.9151 540.2953 544.2597 561.3577 573.8910 585.2463 589.9711 616.8078 624.3479 651.8735 655.0454 673.3038 696.4487 710.2276 724.4976 728.7916 736.7169 746.7420 759.9916 772.7512 794.7427 820.3044 840.8664 863.7604 873.2415 905.0172 943.4176 949.3817 971.2398 972.7348 994.3189 1016.8740 1056.9791 1069.7220 1076.5096 1169.6966 1187.0525 1368.2021 1642.6643 1647.4682 1663.1744 1664.8929 1675.9341 1679.9028 1687.9397 1698.2015 1706.0006 1714.8529 1728.3435 1733.9734 1749.6862 1817.2478 1855.9054 2433.6145 2580.5235 2827.1219 2919.8472 3191.3476 3349.6214 3362.2201 3390.6633 3454.5074 3499.6873 3550.8702 3557.2688 3561.5105 3570.7835 3595.9396 3599.8165 3616.5482 3621.8200 3635.8207 3678.7271 3684.8431 3707.6397 3742.9949 3754.6343 3778.7710 3856.7537 3860.5698 3867.4332 3875.6873 3886.5799 7.1275 7.6565 7.1473 6.5430 6.8166 7.1497 6.3058 6.4323 6.5358 7.1189 7.0348 7.7558 6.7416 6.8585 6.7562 6.0728 6.4323 6.4880 6.6990 5.9903 6.3207 6.3079 6.3315 6.0301 6.3428 5.9215 5.8862 5.4494 5.1308 5.8193 6.0227 5.5807 4.6753 5.3416 5.7931 5.2501 3.7277 3.0947 1.4246 3.2745 4.5020 1.3345 1.3368 3.3806 6.7193 4.7874 4.3856 1.1452 1.1400 1.4277 1.1324 1.0940 1.1294 3.3766 1.2578 1.8295 1.8206 1.6479 1.2748 1.2665 1.1439 1.0588 1.0667 1.0833 1.0726 1.0517 1.0700 1.0658 1.0605 1.0586 1.0766 1.0676 1.6839 1.0765 1.2314 1.1795 1.3748 1.0597 1.2261 1.0866 1.0718 1.0929 1.0934 1.0480 1.5364 1.1718 3.6800 1.0944 1.1908 1.1010 1.0794 1.1411 3.9521 1.0430 2.1138 1.1071 1.0752 1.0738 1.0743 1.0749 1.0726 1.0740 1.0717 1.0706 1.0692 1.0730 1.0685 1.0677 1.0622 1.0300 1.0412 1.1216 1.1127 1.0316 1.0717 1.0677 1.0655 1.0648 1.0633 1.0649 1.0642 1.0528 1.0584 1.0577 1.0620 1.0706 1.0659 1.0765 1.0578 1.0531 1.0720 1.0750 1.0664 1.0649 1.0723 1.0689 1.0653 1.0651 1.0668 1.0661 1.0669 0.0087 0.0109 0.0123 0.0130 0.0144 0.0156 0.0150 0.0179 0.0205 0.0235 0.0261 0.0321 0.0347 0.0389 0.0450 0.0420 0.0485 0.0541 0.0728 0.0706 0.0873 0.0908 0.1038 0.1029 0.1218 0.1257 0.1314 0.1265 0.1244 0.1475 0.1549 0.1579 0.1769 0.2349 0.2559 0.2581 0.2047 0.1836 0.0860 0.2061 0.2933 0.0884 0.0949 0.2497 0.5128 0.3834 0.3774 0.1023 0.1164 0.1518 0.1328 0.1352 0.1408 0.4651 0.1781 0.2700 0.2760 0.2675 0.2133 0.2178 0.1996 0.1966 0.2070 0.2186 0.2200 0.2358 0.2457 0.2668 0.2681 0.2827 0.3077 0.3173 0.5207 0.3369 0.3938 0.3875 0.4678 0.3728 0.4563 0.4308 0.4465 0.4804 0.4912 0.5057 0.8057 0.6223 2.0453 0.6101 0.6936 0.6707 0.7105 0.7693 2.6985 0.8407 1.7549 1.2210 1.7093 1.7172 1.7509 1.7555 1.7750 1.7858 1.7990 1.8191 1.8334 1.8591 1.8806 1.8914 1.9159 2.0040 2.1131 3.9137 4.3658 4.8578 5.3833 6.4067 7.0439 7.0922 7.2021 7.4875 7.6791 7.8210 7.8910 7.9046 7.9780 8.1565 8.1380 8.2953 8.1751 8.2021 8.5471 8.5999 8.6373 8.7904 8.9062 8.9926 9.3365 9.3531 9.4012 9.4349 9.4957 0.6858 1.2918 1.1959 3.4559 0.8199 1.6435 0.0334 0.2775 1.8030 0.3804 0.5400 1.7496 0.8459 0.3834 0.5510 0.3301 3.2957 0.1177 3.7613 1.9074 2.7461 5.7324 2.3065 13.9434 1.6878 4.0487 10.8162 7.5789 22.2305 1.2393 11.1058 6.8842 14.0995 46.2824 9.5682 7.3264 58.6491 10.6962 63.6071 28.3056 25.5701 38.9123 44.2363 59.0836 2.5157 22.2292 79.9702 54.8505 37.1393 15.4502 32.8024 30.3431 75.4506 16.8370 38.4825 13.5503 30.4191 29.3347 39.4432 64.9056 27.6715 33.2393 21.0556 10.0870 20.1595 29.9305 89.2211 34.0758 104.1661 80.0646 90.0301 125.7834 2.3342 59.2355 158.4453 52.1920 231.1268 287.2521 9.3476 302.2577 100.3732 309.3049 105.6951 15.6387 17.4495 101.0667 517.9481 165.1050 113.8066 179.3806 81.1314 42.7071 487.7910 121.8443 191.9119 394.5843 212.9147 64.2352 31.7135 109.8118 16.2532 170.3163 78.8501 74.9074 5.3185 109.6792 38.8818 4.8111 18.4397 11.0467 66.3747 2317.7180 1980.9576 1014.4079 1390.7007 1127.0062 339.6942 923.6003 1027.8505 1055.2160 275.4616 104.8015 91.5283 906.7074 800.1859 173.9883 610.9778 615.5676 411.8034 766.5842 551.6840 422.9913 159.3328 245.1570 491.7222 236.9550 53.2550 55.0597 82.0158 63.8541 63.0158 -0.10 0.07 -0.08 0.00 0.07 -0.06 -0.14 0.08 -0.09 -0.10 0.14 -0.13 -0.13 0.01 -0.03 0.01 -0.05 -0.05 0.03 -0.13 -0.03 -0.07 -0.12 -0.01 -0.10 -0.07 -0.03 0.09 -0.04 0.06 0.12 0.04 0.09 -0.02 -0.11 -0.00 0.09 -0.07 0.04 -0.01 -0.03 -0.07 -0.05 0.01 -0.10 0.07 -0.13 -0.00 0.06 -0.12 -0.03 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 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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:-.0421,-.5734,-2.01;.0716,.732,-2.62;-.2941,-.3928,-.6463;-1.1412,-1.2209,-2.6344;1.1818,-1.3373,-2.1672;-1.3821,1.5587,2.5126;-2.5469,-1.6555,-1.5863;3.5546,-.0828,-1.2051;2.7734,-.5756,-1.5244;-1.5632,-3.1687,.7478;-.6249,-3.2425,.3062;3.3184,.8484,-1.3224;-2.1999,-2.6531,.1221;-2.0923,.8499,2.6434;-2.5339,1.0666,3.4714;-3.0887,-1.8451,-.8004;-3.2781,-.9676,-.4115;4.2097,-.4221,1.4011;4.0785,-.3931,.4215;5.1561,-.4929,1.5538;1.6171,-1.4946,1.859;1.5018,-.5686,1.5494;2.566,-1.5212,2.0614;.8118,-3.2263,-.1198;.9582,-2.7217,-.9437;1.222,-2.661,.572;1.9106,1.1989,1.4264;2.8432,1.026,1.6351;1.8897,1.5129,.4928;-.2439,2.6379,2.3121;-.3322,3.2062,1.5227;.6079,2.1733,2.1806;-.9977,-1.7376,2.7909;-1.3458,-.8238,2.759;-.0256,-1.6648,2.7315;-3.4616,.6969,.3041;-4.3681,.9941,.4347;-3.0146,.7581,1.1835;1.7821,2.2774,-1.0832;1.2007,1.7877,-1.6902;1.2631,3.0657,-.8388;-.3243,3.9412,-.1874;-1.0094,3.4131,-.6833;-.5208,4.87,-.3435;-2.0022,2.3549,-1.4932;-2.5022,1.7576,-.9061;1.3044,-1.608,-3.0831;-1.4473,1.7787,-2.0408;-1.4166,-2.6056,1.5922; 0.2236814 0.2097662 0.1912117 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= 1.24D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88308237593 -1471.88308238 1 1.467276687733e+03 -7.822134183659e+03 2.715641838688e+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. PT240.900S Fri Jul 19 02:28:58 2024 -24.65465 -24.64808 -24.64189 -19.17420 -19.16173 -19.15518 -19.14662 -19.13911 -19.13901 -19.13612 -19.13595 -19.13572 -19.13505 -19.13503 -19.13055 -19.12877 -19.12876 -19.12480 -6.86073 -1.20460 -1.16169 -1.15813 -1.08162 -1.05538 -1.04404 -1.04060 -1.03852 -1.03023 -1.02835 -1.02586 -1.02468 -1.02234 -1.01769 -1.01556 -1.01171 -1.00992 -1.00634 -0.58453 -0.58280 -0.57632 -0.57319 -0.56391 -0.56180 -0.56158 -0.55757 -0.55432 -0.55023 -0.54651 -0.54600 -0.54196 -0.53829 -0.53752 -0.53392 -0.52631 -0.50670 -0.49988 -0.46335 -0.45647 -0.45547 -0.44707 -0.44034 -0.43237 -0.43096 -0.42436 -0.42247 -0.41481 -0.41314 -0.40794 -0.40371 -0.39800 -0.39486 -0.39245 -0.38673 -0.38507 -0.37694 -0.37279 -0.36554 -0.35891 -0.35202 -0.34436 -0.34289 -0.33760 -0.33519 -0.33497 -0.33444 -0.33360 -0.33063 -0.32889 -0.32773 -0.32609 -0.32319 -0.02156 -0.00431 0.00886 0.01153 0.02604 0.03649 0.04647 0.05092 0.06281 0.06422 0.07416 0.08757 0.09428 0.09866 0.10015 0.10433 0.10705 0.10893 0.11368 0.11645 0.13213 0.13319 0.13997 0.14296 0.14623 0.14810 0.15261 0.15674 0.15972 0.16487 0.16883 0.17129 0.17340 0.17994 0.18222 0.18726 0.18808 0.19104 0.19351 0.19855 0.20534 0.20672 0.20802 0.21114 0.21537 0.21944 0.22124 0.22368 0.22513 0.23277 0.23531 0.23893 0.24070 0.24278 0.24463 0.24920 0.25284 0.25542 0.25959 0.26135 0.26415 0.26592 0.26955 0.27119 0.27205 0.27654 0.27987 0.28226 0.28620 0.29233 0.29490 0.29568 0.29958 0.30402 0.30580 0.30874 0.31150 0.31927 0.32219 0.32379 0.33135 0.33798 0.34281 0.35593 0.35818 0.36999 0.37516 0.38731 0.39624 0.40127 0.41051 0.41352 0.42479 0.43005 0.43410 0.43923 0.44824 0.45178 0.46605 0.47122 0.48711 0.49300 0.49473 0.50134 0.50694 0.51094 0.51259 0.52378 0.52549 0.53245 0.53704 0.54240 0.55377 0.55840 0.56436 0.56744 0.57228 0.57567 0.57842 0.58809 0.59557 0.59948 0.60733 0.61098 0.61386 0.62462 0.62860 0.63569 0.64411 0.64659 0.65219 0.65552 0.66408 0.66746 0.66814 0.67028 0.67968 0.68643 0.69008 0.69143 0.70108 0.71460 0.75033 0.79096 0.93303 0.94921 0.95364 0.95917 0.96374 0.97174 0.98087 0.98271 0.98675 0.99147 0.99243 0.99680 1.00164 1.00314 1.00936 1.01728 1.02212 1.02799 1.03001 1.03857 1.04078 1.04576 1.05733 1.06089 1.06301 1.06825 1.07320 1.07459 1.08112 1.08924 1.09744 1.09860 1.10352 1.10763 1.10995 1.11841 1.12066 1.12664 1.13009 1.14108 1.14492 1.15495 1.17487 1.18045 1.19507 1.21055 1.22102 1.22198 1.23871 1.24776 1.25305 1.26209 1.27615 1.27874 1.29018 1.29583 1.30036 1.30257 1.30928 1.31494 1.31952 1.32860 1.34179 1.34723 1.35738 1.36245 1.36575 1.37525 1.38070 1.40010 1.40329 1.41177 1.41774 1.42078 1.42512 1.43021 1.43651 1.44719 1.45145 1.45512 1.46040 1.46460 1.47489 1.48517 1.48963 1.49345 1.50358 1.50834 1.51258 1.51595 1.53520 1.54041 1.54981 1.55897 1.56706 1.56823 1.57508 1.58423 1.59516 1.59962 1.60652 1.61438 1.61860 1.63049 1.63412 1.63863 1.65024 1.65611 1.66875 1.67378 1.68805 1.70048 1.70242 1.71858 1.71963 1.73189 1.74191 1.75193 1.75949 1.76966 1.77644 1.78619 1.80471 1.80626 1.81359 1.81985 1.82519 1.84159 1.84334 1.85175 1.85344 1.86647 1.89179 1.99854 2.01124 2.01579 2.02762 2.03809 2.04781 2.07732 2.09577 2.12255 2.15450 2.15775 2.19586 2.21159 2.22437 2.23084 2.24655 2.24780 2.25302 2.26688 2.27260 2.28839 2.29906 2.30405 2.31856 2.32406 2.34122 2.34770 2.36340 2.37151 2.39779 2.40734 2.40874 2.42491 2.44420 2.45240 2.45503 2.47037 2.47988 2.52003 2.56196 2.57804 2.60804 2.61192 2.64349 2.65739 2.66527 2.67939 2.68137 2.69653 2.70383 2.71239 2.72259 2.74069 2.75690 2.76594 2.77098 2.77754 2.78293 2.79345 2.80899 2.82315 2.83197 2.84633 2.86940 2.87421 2.91966 2.94772 3.05416 3.05749 3.05840 3.07123 3.07440 3.08233 3.09770 3.10249 3.10446 3.10906 3.12336 3.12450 3.12852 3.13266 3.13580 3.13862 3.14599 3.14756 3.15520 3.15817 3.17287 3.17776 3.18225 3.18927 3.19705 3.20167 3.21094 3.22384 3.23145 3.27339 3.28406 3.28676 3.29045 3.29501 3.30605 3.31532 3.32589 3.33829 3.34175 3.34376 3.35939 3.36275 3.37683 3.39780 3.51947 3.54291 3.66351 3.66971 3.67517 3.68547 3.70060 3.70541 3.71511 3.72686 3.74691 3.74749 3.75996 3.76133 3.77104 3.78493 3.80469 3.81524 3.83099 3.85665 3.86089 3.87356 3.87802 3.88533 3.89657 3.90257 3.90751 3.90901 3.91670 3.92286 3.92948 3.93672 3.94112 3.94212 3.95477 3.96558 3.96824 3.97469 4.00029 4.01890 4.09639 4.22660 4.23975 4.36553 4.65596 4.70188 4.97633 4.98215 4.99906 5.01400 5.01738 5.01958 5.02741 5.03501 5.03923 5.05532 5.06995 5.08340 5.14688 5.17087 5.19891 5.31133 5.37738 5.39201 5.40244 5.40827 5.42670 5.43793 5.44765 5.45742 5.46518 5.48219 5.49387 5.52318 5.54793 5.57896 5.64578 5.65021 5.65728 5.66409 5.66929 5.67572 5.67831 5.68991 5.70158 5.71497 5.72670 5.74016 5.74436 5.76114 5.78010 6.38974 6.41647 6.42595 6.49796 6.55563 6.57682 6.59302 6.66158 6.67864 14.57235 49.88574 49.89132 49.89620 49.89911 49.90351 49.91072 49.91858 49.92693 49.93031 49.93828 49.94472 49.94895 49.95730 49.96692 49.98431 66.84922 66.87347 66.88957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.678723 -0.359019 -0.273479 -0.368622 -0.730154 0.473440 0.277695 -0.592670 0.351676 -0.724602 0.453206 0.289290 0.529422 -0.804126 0.291367 -0.638916 0.380292 -0.719213 0.361056 0.322099 -0.727539 0.353617 0.368210 -0.624260 0.344088 0.346545 -0.737585 0.341304 0.380021 -0.696978 0.378470 0.367596 -0.662049 0.394921 0.327443 -0.737450 0.287455 0.412344 -0.680851 0.268404 0.384828 -0.774046 0.419465 0.304794 -0.626604 0.377799 0.275160 0.272934 0.464500 -0.00000 -0.3443 3.6999 2.2534 4.3457 -102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241 14.8963 -7.9898 -6.9066 -11.6509 -5.6680 4.2241 4.7117 117.1251 -1.8818 2.8048 30.3523 79.2808 2.6820 -11.0592 -27.4411 -14.7398 -2506.4418 -2687.0810 -2214.3091 -202.9677 96.8830 -74.2905 -37.7459 -117.0098 101.8161 -1089.5933 -836.8958 -929.9610 36.2794 -10.8761 -81.0801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8830824 RMSD=2.966e-09 Dipole=0.1219823,1.3245338,1.074211 Quadrupole=7.9058605,-6.3111202,-1.5947403,-7.6960362,-7.7997399,4.7228959 PG=C01 [X(B1F3H30O15)] 0 -0.4473991652 -0.2873723742 -1.9566645008 0 -0.3848880173 1.0852340517 -2.4050965896 0 -0.4152291969 -0.2872034255 -0.5585455344 0 -1.6818634983 -0.8127224657 -2.4228099247 0 0.6777362415 -1.0566157017 -2.4550558749 0 -0.7504647228 1.2455781223 2.9783382067 0 -2.8748714031 -1.3465229299 -1.1758591939 0 3.2587740655 -0.0118063275 -1.8416647337 0 2.4041393158 -0.4344392566 -2.0562860168 0 -1.5346476657 -3.1905070857 0.6974260485 0 -0.7073524819 -3.2297169642 0.0690707265 0 3.0554388562 0.9329837382 -1.7886837845 0 -2.2530766624 -2.5768408035 0.2849700513 0 -1.4586636828 0.5456605019 3.1586667835 0 -1.715735149 0.6598724959 4.0797497054 0 -3.2607018965 -1.6262188473 -0.3272091321 0 -3.3213036072 -0.8049076978 0.2008559761 0 4.395309879 -0.72113385 0.5124381007 0 4.0753475086 -0.5552712732 -0.4083168424 0 5.3479221751 -0.8385395892 0.4597501155 0 1.8890963856 -1.7730464499 1.3454715218 0 1.7659476173 -0.8105895602 1.1866137223 0 2.8563903693 -1.8534681696 1.3461878131 0 0.6158383939 -3.1958175265 -0.6336990298 0 0.6243260978 -2.5880186221 -1.398813425 0 1.1846755794 -2.7417696358 0.0270404917 0 2.2387202868 0.9450107888 1.2101964574 0 3.1832090395 0.719281244 1.2016417753 0 2.0513419104 1.3836795007 0.3482000676 0 0.3832373918 2.309709021 2.6907772242 0 0.1723440246 2.9824460338 2.0149730839 0 1.1656500363 1.8437261799 2.3310743856 0 -0.4999000061 -2.0674319505 2.7492840462 0 -0.7968734091 -1.1483464548 2.9056390189 0 0.443895443 -2.0144768099 2.5038610597 0 -3.268625033 0.7511357234 1.1455470094 0 -4.1138549859 1.052987996 1.4941654248 0 -2.6543631666 0.6794758771 1.9165509268 0 1.6771453238 2.3584441762 -1.062315527 0 0.9614779888 1.972493856 -1.5964193842 0 1.2604478084 3.1203694299 -0.6190969527 0 -0.1169188245 3.9430883374 0.4470217355 0 -0.9141939106 3.5068340558 0.0369185456 0 -0.289097853 4.8896093695 0.4540090619 0 -2.1036791923 2.5969717533 -0.6833390851 0 -2.5100318612 1.939508986 -0.0883434939 0 0.6023678343 -1.2033780838 -3.4036635886 0 -1.7000762498 2.0854060287 -1.4010495678 0 -1.19381268 -2.7519637206 1.5594452882 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 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:-.4474,-.2874,-1.9567;-.3849,1.0852,-2.4051;-.4152,-.2872,-.5585;-1.6819,-.8127,-2.4228;.6777,-1.0566,-2.4551;-.7505,1.2456,2.9783;-2.8749,-1.3465,-1.1759;3.2588,-.0118,-1.8417;2.4041,-.4344,-2.0563;-1.5346,-3.1905,.6974;-.7074,-3.2297,.0691;3.0554,.933,-1.7887;-2.2531,-2.5768,.285;-1.4587,.5457,3.1587;-1.7157,.6599,4.0797;-3.2607,-1.6262,-.3272;-3.3213,-.8049,.2009;4.3953,-.7211,.5124;4.0753,-.5553,-.4083;5.3479,-.8385,.4597;1.8891,-1.773,1.3455;1.7659,-.8106,1.1866;2.8564,-1.8535,1.3462;.6158,-3.1958,-.6337;.6243,-2.588,-1.3988;1.1847,-2.7418,.027;2.2387,.945,1.2102;3.1832,.7193,1.2016;2.0513,1.3837,.3482;.3832,2.3097,2.6908;.1723,2.9824,2.015;1.1657,1.8437,2.3311;-.4999,-2.0674,2.7493;-.7969,-1.1483,2.9056;.4439,-2.0145,2.5039;-3.2686,.7511,1.1455;-4.1139,1.053,1.4942;-2.6544,.6795,1.9166;1.6771,2.3584,-1.0623;.9615,1.9725,-1.5964;1.2604,3.1204,-.6191;-.1169,3.9431,.447;-.9142,3.5068,.0369;-.2891,4.8896,.454;-2.1037,2.597,-.6833;-2.51,1.9395,-.0883;.6024,-1.2034,-3.4037;-1.7001,2.0854,-1.401;-1.1938,-2.752,1.5594; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 2167.3923668378 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) -0.0597919767 0.000000 1.445354 0.000000 1.398489 2.300925 0.000000 1.420277 2.298847 2.314306 0.000000 1.451227 2.391482 2.320198 2.372390 0.000000 5.176489 5.398215 3.869283 5.854614 6.071378 0.000000 2.761173 3.691136 2.748286 1.806404 3.787006 5.337551 0.000000 3.718183 3.846716 3.901351 5.038759 2.851251 6.394329 6.312398 0.000000 2.857066 3.195270 3.195895 4.119813 1.877921 6.174255 5.429089 0.977283 0.000000 4.080992 5.406437 3.355553 3.925736 4.402985 5.049392 2.950538 6.287131 5.540116 0.000000 3.581699 4.984405 3.022850 3.605690 3.607223 5.337974 3.129602 5.453074 4.691705 1.039608 0.000000 3.713134 3.498427 3.879128 5.088383 3.171124 6.107955 6.382812 0.967874 1.538066 6.652279 5.910831 0.000000 3.677915 4.912981 3.054774 3.281839 4.290512 4.911513 2.008565 6.440689 5.635692 1.030944 1.691781 6.693224 0.000000 5.280456 5.692064 3.949694 5.748731 6.216540 1.011904 4.937015 6.896978 6.563351 4.474643 4.935944 6.708459 4.317319 0.000000 6.240532 6.633650 4.909384 6.667306 7.167895 1.577310 5.743748 7.762734 7.471400 5.128190 5.677261 7.568170 5.016513 0.963080 0.000000 3.516007 4.465411 3.153283 2.747007 4.512591 5.047292 0.973294 6.885018 6.041562 2.544826 3.041026 6.969868 1.514514 4.485057 5.199464 0.000000 3.630711 4.357311 3.047946 3.093776 4.807239 4.304429 1.545313 6.935295 6.165439 3.021557 3.567886 6.902274 2.070732 3.747280 4.446262 0.978303 0.000000 5.453114 5.884324 4.947382 6.749526 4.768535 6.035529 7.489793 2.708627 3.262713 6.426229 5.703221 3.134728 6.906260 6.548000 7.209560 7.754915 7.723356 0.000000 4.787942 5.154812 4.501079 6.104911 3.998031 6.164491 7.037098 1.736846 2.350179 6.295965 5.500434 2.271680 6.679547 6.675380 7.426705 7.414252 7.425891 0.988775 0.000000 6.303062 6.691290 5.878334 7.597875 5.509473 6.919332 8.399262 3.216293 3.893532 7.277225 6.522017 3.667319 7.799194 7.451830 8.077431 8.680331 8.673156 0.961265 1.566278 0.000000 4.309355 5.235220 3.338102 5.279576 4.052737 4.329622 5.406886 3.890478 3.691760 3.761806 3.239234 4.301847 4.350672 4.457755 5.137138 5.416626 5.421781 2.842810 3.055887 3.690702 0.000000 3.879801 4.595718 2.842014 4.991527 3.808739 3.710853 5.235046 3.469446 3.326436 4.098444 3.635697 3.681743 4.481647 4.015785 4.759686 5.312637 5.181880 2.715890 2.818212 3.655086 0.983222 0.000000 4.927120 5.763158 4.096912 5.990346 4.453197 5.027664 6.282124 3.703517 3.714162 4.635707 4.028070 4.198971 5.268406 5.259334 5.890125 6.345921 6.369864 2.084609 2.499892 2.832593 0.970632 1.517276 0.000000 3.367457 4.739906 3.086873 3.762910 2.810224 5.885541 3.987340 4.310710 3.584269 2.529133 1.498622 4.932813 3.075347 5.717015 6.520673 4.193464 4.681241 4.660697 4.357922 5.398612 2.750014 3.213348 3.277488 0.000000 2.598608 3.940039 2.660916 3.085248 1.861101 5.978793 3.719597 3.711240 2.870176 3.068938 2.083226 4.296483 3.333871 5.910111 6.785229 4.143288 4.615888 4.621521 4.125857 5.369106 3.129684 3.338710 3.613407 0.977186 0.000000 3.552861 4.798414 2.987892 4.235568 3.042620 5.324835 4.457982 3.904695 3.339328 2.836459 1.954387 4.505599 3.451358 5.253715 6.033905 4.596882 4.907697 3.824494 3.650520 4.598059 1.781262 2.326358 2.307349 0.983012 1.539705 0.000000 4.331630 4.469153 3.419100 5.626663 4.458391 3.485957 6.090419 3.357062 3.549670 5.621721 5.235443 3.108128 5.782363 4.198412 4.894217 6.262466 5.915644 2.813145 2.871172 3.662152 2.743788 1.818297 2.869058 4.814577 4.679263 4.012882 0.000000 4.916255 5.086630 4.130379 6.257205 4.775211 4.348267 6.827913 3.130801 3.542896 6.148077 5.658071 3.000673 6.423232 5.040543 5.682138 7.025863 6.755250 2.004741 2.238830 2.768247 2.811959 2.085512 2.597449 5.028704 4.924275 4.165657 0.971126 0.000000 3.787944 3.688486 3.114163 5.141935 3.962332 3.845363 5.834753 2.863701 3.035058 5.822754 5.382540 2.403666 5.849593 4.573963 5.351563 6.142758 5.803184 3.154584 2.903179 3.977203 3.314482 2.366264 3.481840 4.898631 4.567583 4.227716 0.985180 1.565539 0.000000 5.388275 5.296913 4.235517 6.337428 6.156173 1.581248 6.239726 5.848177 5.843715 6.156631 6.224787 5.394590 6.051151 2.592950 3.009467 6.154516 5.442809 5.479771 5.607510 6.287849 4.554816 3.729700 5.025580 6.435609 6.385187 5.766735 2.738127 3.547792 3.021220 0.000000 5.181670 4.842204 4.202243 6.126607 6.045709 2.190059 6.181173 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4.034281 4.326061 4.756130 3.840815 4.058509 4.715156 4.589551 3.660188 4.335449 3.624103 0.978447 0.000000 4.865551 5.864551 3.619379 5.498650 5.055990 3.504224 5.000072 5.551380 5.209032 2.925899 2.954722 5.825257 3.537427 3.256195 3.781478 4.678648 4.576419 4.610008 4.878269 5.441571 1.867822 2.220880 2.680721 3.356995 3.948718 2.685582 3.695068 4.083264 4.333385 4.328649 5.028120 3.928933 0.976620 1.565604 0.000000 4.319899 4.586353 3.481946 4.206737 5.639687 3.153526 3.153433 7.218896 6.620995 4.329439 4.854493 6.973992 3.584321 2.714928 3.321045 2.796585 1.821123 7.829706 7.619391 8.788758 5.745742 5.271394 6.658831 5.816632 5.725276 5.769171 5.511136 6.452157 5.416449 4.260632 4.192245 4.718265 4.264051 3.579876 4.824566 0.000000 5.210345 5.395413 4.437293 4.973746 6.557905 3.681339 3.797600 8.161937 7.569835 5.029349 5.654796 7.886081 4.254446 3.174585 3.548347 3.350138 2.398450 8.747410 8.559730 9.704284 6.636566 6.175726 7.553390 6.704488 6.639022 6.680349 6.359836 7.310545 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5.603328 4.908489 4.988488 4.818725 5.663175 4.167115 3.680814 6.977953 6.427613 7.854064 5.942491 5.205393 6.619927 5.817526 5.219555 5.801970 4.861402 5.699717 4.198265 4.597125 3.997480 4.711639 5.992642 5.460815 6.054253 3.275023 3.908259 3.727436 3.405131 2.671103 3.232229 3.061493 2.169290 3.646321 0.969383 1.549358 4.486403 0.000000 4.358253 5.576382 3.341724 4.456143 4.742691 4.264992 3.504727 6.237110 5.602650 1.025459 1.638935 6.545605 1.666432 3.674504 4.273753 3.016421 3.187948 6.038111 6.038344 6.903971 3.241665 3.559230 4.154145 2.877799 3.476176 2.829412 5.056864 5.597846 5.394598 5.421027 5.912474 5.223298 1.538121 2.131053 2.029260 4.092415 4.796725 3.746400 6.421238 6.076616 6.727090 6.871747 6.447389 7.773940 5.871035 5.143691 5.500621 5.693942 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:-.0421,-.5734,-2.01;.0716,.732,-2.62;-.2941,-.3928,-.6463;-1.1412,-1.2209,-2.6344;1.1818,-1.3373,-2.1672;-1.3821,1.5587,2.5126;-2.5469,-1.6555,-1.5863;3.5546,-.0828,-1.2051;2.7734,-.5756,-1.5244;-1.5632,-3.1687,.7478;-.6249,-3.2425,.3062;3.3184,.8484,-1.3224;-2.1999,-2.6531,.1221;-2.0923,.8499,2.6434;-2.5339,1.0666,3.4714;-3.0887,-1.8451,-.8004;-3.2781,-.9676,-.4115;4.2097,-.4221,1.4011;4.0785,-.3931,.4215;5.1561,-.4929,1.5538;1.6171,-1.4946,1.859;1.5018,-.5686,1.5494;2.566,-1.5212,2.0614;.8118,-3.2263,-.1198;.9582,-2.7217,-.9437;1.222,-2.661,.572;1.9106,1.1989,1.4264;2.8432,1.026,1.6351;1.8897,1.5129,.4928;-.2439,2.6379,2.3121;-.3322,3.2062,1.5227;.6079,2.1733,2.1806;-.9977,-1.7376,2.7909;-1.3458,-.8238,2.759;-.0256,-1.6648,2.7315;-3.4616,.6969,.3041;-4.3681,.9941,.4347;-3.0146,.7581,1.1835;1.7821,2.2774,-1.0832;1.2007,1.7877,-1.6902;1.2631,3.0657,-.8388;-.3243,3.9412,-.1874;-1.0094,3.4131,-.6833;-.5208,4.87,-.3435;-2.0022,2.3549,-1.4932;-2.5022,1.7576,-.9061;1.3044,-1.608,-3.0831;-1.4473,1.7787,-2.0408;-1.4166,-2.6056,1.5922; 0.2236814 0.2097662 0.1912117 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= 1.24D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88308237593 -1471.88308238 1 1.467276687733e+03 -7.822134183659e+03 2.715641838688e+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. PT35024.500S Fri Jul 19 03:08:39 2024 -24.65465 -24.64808 -24.64189 -19.17420 -19.16173 -19.15518 -19.14662 -19.13911 -19.13901 -19.13612 -19.13595 -19.13572 -19.13505 -19.13503 -19.13055 -19.12877 -19.12876 -19.12480 -6.86073 -1.20460 -1.16169 -1.15813 -1.08162 -1.05538 -1.04404 -1.04060 -1.03852 -1.03023 -1.02835 -1.02586 -1.02468 -1.02234 -1.01769 -1.01556 -1.01171 -1.00992 -1.00634 -0.58453 -0.58280 -0.57632 -0.57319 -0.56391 -0.56180 -0.56158 -0.55757 -0.55432 -0.55023 -0.54651 -0.54600 -0.54196 -0.53829 -0.53752 -0.53392 -0.52631 -0.50670 -0.49988 -0.46335 -0.45647 -0.45547 -0.44707 -0.44034 -0.43237 -0.43096 -0.42436 -0.42247 -0.41481 -0.41314 -0.40794 -0.40371 -0.39800 -0.39486 -0.39245 -0.38673 -0.38507 -0.37694 -0.37279 -0.36554 -0.35891 -0.35202 -0.34436 -0.34289 -0.33760 -0.33519 -0.33497 -0.33444 -0.33360 -0.33063 -0.32889 -0.32773 -0.32609 -0.32319 -0.02156 -0.00431 0.00886 0.01153 0.02604 0.03649 0.04647 0.05092 0.06281 0.06422 0.07416 0.08757 0.09428 0.09866 0.10015 0.10433 0.10705 0.10893 0.11368 0.11645 0.13213 0.13319 0.13997 0.14296 0.14623 0.14810 0.15261 0.15674 0.15972 0.16487 0.16883 0.17129 0.17340 0.17994 0.18222 0.18726 0.18808 0.19104 0.19351 0.19855 0.20534 0.20672 0.20802 0.21114 0.21537 0.21944 0.22124 0.22368 0.22513 0.23277 0.23531 0.23893 0.24070 0.24278 0.24463 0.24920 0.25284 0.25542 0.25959 0.26135 0.26415 0.26592 0.26955 0.27119 0.27205 0.27654 0.27987 0.28226 0.28620 0.29233 0.29490 0.29568 0.29958 0.30402 0.30580 0.30874 0.31150 0.31927 0.32219 0.32379 0.33135 0.33798 0.34281 0.35593 0.35818 0.36999 0.37516 0.38731 0.39624 0.40127 0.41051 0.41352 0.42479 0.43005 0.43410 0.43923 0.44824 0.45178 0.46605 0.47122 0.48711 0.49300 0.49473 0.50134 0.50694 0.51094 0.51259 0.52378 0.52549 0.53245 0.53704 0.54240 0.55377 0.55840 0.56436 0.56744 0.57228 0.57567 0.57842 0.58809 0.59557 0.59948 0.60733 0.61098 0.61386 0.62462 0.62860 0.63569 0.64411 0.64659 0.65219 0.65552 0.66408 0.66746 0.66814 0.67028 0.67968 0.68643 0.69008 0.69143 0.70108 0.71460 0.75033 0.79096 0.93303 0.94921 0.95364 0.95917 0.96374 0.97174 0.98087 0.98271 0.98675 0.99147 0.99243 0.99680 1.00164 1.00314 1.00936 1.01728 1.02212 1.02799 1.03001 1.03857 1.04078 1.04576 1.05733 1.06089 1.06301 1.06825 1.07320 1.07459 1.08112 1.08924 1.09744 1.09860 1.10352 1.10763 1.10995 1.11841 1.12066 1.12664 1.13009 1.14108 1.14492 1.15495 1.17487 1.18045 1.19507 1.21055 1.22102 1.22198 1.23871 1.24776 1.25305 1.26209 1.27615 1.27874 1.29018 1.29583 1.30036 1.30257 1.30928 1.31494 1.31952 1.32860 1.34179 1.34723 1.35738 1.36245 1.36575 1.37525 1.38070 1.40010 1.40329 1.41177 1.41774 1.42078 1.42512 1.43021 1.43651 1.44719 1.45145 1.45512 1.46040 1.46460 1.47489 1.48517 1.48963 1.49345 1.50358 1.50834 1.51258 1.51595 1.53520 1.54041 1.54981 1.55897 1.56706 1.56823 1.57508 1.58423 1.59516 1.59962 1.60652 1.61438 1.61860 1.63049 1.63412 1.63863 1.65024 1.65611 1.66875 1.67378 1.68805 1.70048 1.70242 1.71858 1.71963 1.73189 1.74191 1.75193 1.75949 1.76966 1.77644 1.78619 1.80471 1.80626 1.81359 1.81985 1.82519 1.84159 1.84334 1.85175 1.85344 1.86647 1.89179 1.99854 2.01124 2.01579 2.02762 2.03809 2.04781 2.07732 2.09577 2.12255 2.15450 2.15775 2.19586 2.21159 2.22437 2.23084 2.24655 2.24780 2.25302 2.26688 2.27260 2.28839 2.29906 2.30405 2.31856 2.32406 2.34122 2.34770 2.36340 2.37151 2.39779 2.40734 2.40874 2.42491 2.44420 2.45240 2.45503 2.47037 2.47988 2.52003 2.56196 2.57804 2.60804 2.61192 2.64349 2.65739 2.66527 2.67939 2.68137 2.69653 2.70383 2.71239 2.72259 2.74069 2.75690 2.76594 2.77098 2.77754 2.78293 2.79345 2.80899 2.82315 2.83197 2.84633 2.86940 2.87421 2.91966 2.94772 3.05416 3.05749 3.05840 3.07123 3.07440 3.08233 3.09770 3.10249 3.10446 3.10906 3.12336 3.12450 3.12852 3.13266 3.13580 3.13862 3.14599 3.14756 3.15520 3.15817 3.17287 3.17776 3.18225 3.18927 3.19705 3.20167 3.21094 3.22384 3.23145 3.27339 3.28406 3.28676 3.29045 3.29501 3.30605 3.31532 3.32589 3.33829 3.34175 3.34376 3.35939 3.36275 3.37683 3.39780 3.51947 3.54291 3.66351 3.66971 3.67517 3.68547 3.70060 3.70541 3.71511 3.72686 3.74691 3.74749 3.75996 3.76133 3.77104 3.78493 3.80469 3.81524 3.83099 3.85665 3.86089 3.87356 3.87802 3.88533 3.89657 3.90257 3.90751 3.90901 3.91670 3.92286 3.92948 3.93672 3.94112 3.94212 3.95477 3.96558 3.96824 3.97469 4.00029 4.01890 4.09639 4.22660 4.23975 4.36553 4.65596 4.70188 4.97633 4.98215 4.99906 5.01400 5.01738 5.01958 5.02741 5.03501 5.03923 5.05532 5.06995 5.08340 5.14688 5.17087 5.19891 5.31133 5.37738 5.39201 5.40244 5.40827 5.42670 5.43793 5.44765 5.45742 5.46518 5.48219 5.49387 5.52318 5.54793 5.57896 5.64578 5.65021 5.65728 5.66409 5.66929 5.67572 5.67831 5.68991 5.70158 5.71497 5.72670 5.74016 5.74436 5.76114 5.78010 6.38974 6.41647 6.42595 6.49796 6.55563 6.57682 6.59302 6.66158 6.67864 14.57235 49.88574 49.89132 49.89620 49.89911 49.90351 49.91072 49.91858 49.92693 49.93031 49.93828 49.94472 49.94895 49.95730 49.96692 49.98431 66.84922 66.87347 66.88957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.678723 -0.359019 -0.273479 -0.368622 -0.730154 0.473440 0.277695 -0.592670 0.351676 -0.724602 0.453206 0.289290 0.529422 -0.804126 0.291367 -0.638916 0.380292 -0.719213 0.361056 0.322099 -0.727539 0.353617 0.368210 -0.624260 0.344088 0.346545 -0.737585 0.341304 0.380021 -0.696978 0.378470 0.367596 -0.662049 0.394921 0.327443 -0.737450 0.287455 0.412344 -0.680851 0.268404 0.384828 -0.774046 0.419465 0.304794 -0.626604 0.377799 0.275160 0.272934 0.464500 -0.00000 -0.3443 3.6999 2.2534 4.3457 -102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241 14.8963 -7.9898 -6.9066 -11.6509 -5.6680 4.2241 4.7117 117.1251 -1.8818 2.8048 30.3523 79.2808 2.6820 -11.0592 -27.4411 -14.7398 -2506.4418 -2687.0810 -2214.3091 -202.9677 96.8830 -74.2905 -37.7459 -117.0098 101.8161 -1089.5933 -836.8958 -929.9610 36.2794 -10.8761 -81.0801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8830824 RMSD=2.966e-09 Dipole=0.1219823,1.3245338,1.074211 Quadrupole=7.9058605,-6.3111202,-1.5947403,-7.6960362,-7.7997399,4.7228959 PG=C01 [X(B1F3H30O15)] 0 -0.4473991652 -0.2873723742 -1.9566645008 0 -0.3848880173 1.0852340517 -2.4050965896 0 -0.4152291969 -0.2872034255 -0.5585455344 0 -1.6818634983 -0.8127224657 -2.4228099247 0 0.6777362415 -1.0566157017 -2.4550558749 0 -0.7504647228 1.2455781223 2.9783382067 0 -2.8748714031 -1.3465229299 -1.1758591939 0 3.2587740655 -0.0118063275 -1.8416647337 0 2.4041393158 -0.4344392566 -2.0562860168 0 -1.5346476657 -3.1905070857 0.6974260485 0 -0.7073524819 -3.2297169642 0.0690707265 0 3.0554388562 0.9329837382 -1.7886837845 0 -2.2530766624 -2.5768408035 0.2849700513 0 -1.4586636828 0.5456605019 3.1586667835 0 -1.715735149 0.6598724959 4.0797497054 0 -3.2607018965 -1.6262188473 -0.3272091321 0 -3.3213036072 -0.8049076978 0.2008559761 0 4.395309879 -0.72113385 0.5124381007 0 4.0753475086 -0.5552712732 -0.4083168424 0 5.3479221751 -0.8385395892 0.4597501155 0 1.8890963856 -1.7730464499 1.3454715218 0 1.7659476173 -0.8105895602 1.1866137223 0 2.8563903693 -1.8534681696 1.3461878131 0 0.6158383939 -3.1958175265 -0.6336990298 0 0.6243260978 -2.5880186221 -1.398813425 0 1.1846755794 -2.7417696358 0.0270404917 0 2.2387202868 0.9450107888 1.2101964574 0 3.1832090395 0.719281244 1.2016417753 0 2.0513419104 1.3836795007 0.3482000676 0 0.3832373918 2.309709021 2.6907772242 0 0.1723440246 2.9824460338 2.0149730839 0 1.1656500363 1.8437261799 2.3310743856 0 -0.4999000061 -2.0674319505 2.7492840462 0 -0.7968734091 -1.1483464548 2.9056390189 0 0.443895443 -2.0144768099 2.5038610597 0 -3.268625033 0.7511357234 1.1455470094 0 -4.1138549859 1.052987996 1.4941654248 0 -2.6543631666 0.6794758771 1.9165509268 0 1.6771453238 2.3584441762 -1.062315527 0 0.9614779888 1.972493856 -1.5964193842 0 1.2604478084 3.1203694299 -0.6190969527 0 -0.1169188245 3.9430883374 0.4470217355 0 -0.9141939106 3.5068340558 0.0369185456 0 -0.289097853 4.8896093695 0.4540090619 0 -2.1036791923 2.5969717533 -0.6833390851 0 -2.5100318612 1.939508986 -0.0883434939 0 0.6023678343 -1.2033780838 -3.4036635886 0 -1.7000762498 2.0854060287 -1.4010495678 0 -1.19381268 -2.7519637206 1.5594452882 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 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:-.4474,-.2874,-1.9567;-.3849,1.0852,-2.4051;-.4152,-.2872,-.5585;-1.6819,-.8127,-2.4228;.6777,-1.0566,-2.4551;-.7505,1.2456,2.9783;-2.8749,-1.3465,-1.1759;3.2588,-.0118,-1.8417;2.4041,-.4344,-2.0563;-1.5346,-3.1905,.6974;-.7074,-3.2297,.0691;3.0554,.933,-1.7887;-2.2531,-2.5768,.285;-1.4587,.5457,3.1587;-1.7157,.6599,4.0797;-3.2607,-1.6262,-.3272;-3.3213,-.8049,.2009;4.3953,-.7211,.5124;4.0753,-.5553,-.4083;5.3479,-.8385,.4597;1.8891,-1.773,1.3455;1.7659,-.8106,1.1866;2.8564,-1.8535,1.3462;.6158,-3.1958,-.6337;.6243,-2.588,-1.3988;1.1847,-2.7418,.027;2.2387,.945,1.2102;3.1832,.7193,1.2016;2.0513,1.3837,.3482;.3832,2.3097,2.6908;.1723,2.9824,2.015;1.1657,1.8437,2.3311;-.4999,-2.0674,2.7493;-.7969,-1.1483,2.9056;.4439,-2.0145,2.5039;-3.2686,.7511,1.1455;-4.1139,1.053,1.4942;-2.6544,.6795,1.9166;1.6771,2.3584,-1.0623;.9615,1.9725,-1.5964;1.2604,3.1204,-.6191;-.1169,3.9431,.447;-.9142,3.5068,.0369;-.2891,4.8896,.454;-2.1037,2.597,-.6833;-2.51,1.9395,-.0883;.6024,-1.2034,-3.4037;-1.7001,2.0854,-1.401;-1.1938,-2.752,1.5594; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF12/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 2167.3923668378 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) -0.0597919767 0.000000 1.445354 0.000000 1.398489 2.300925 0.000000 1.420277 2.298847 2.314306 0.000000 1.451227 2.391482 2.320198 2.372390 0.000000 5.176489 5.398215 3.869283 5.854614 6.071378 0.000000 2.761173 3.691136 2.748286 1.806404 3.787006 5.337551 0.000000 3.718183 3.846716 3.901351 5.038759 2.851251 6.394329 6.312398 0.000000 2.857066 3.195270 3.195895 4.119813 1.877921 6.174255 5.429089 0.977283 0.000000 4.080992 5.406437 3.355553 3.925736 4.402985 5.049392 2.950538 6.287131 5.540116 0.000000 3.581699 4.984405 3.022850 3.605690 3.607223 5.337974 3.129602 5.453074 4.691705 1.039608 0.000000 3.713134 3.498427 3.879128 5.088383 3.171124 6.107955 6.382812 0.967874 1.538066 6.652279 5.910831 0.000000 3.677915 4.912981 3.054774 3.281839 4.290512 4.911513 2.008565 6.440689 5.635692 1.030944 1.691781 6.693224 0.000000 5.280456 5.692064 3.949694 5.748731 6.216540 1.011904 4.937015 6.896978 6.563351 4.474643 4.935944 6.708459 4.317319 0.000000 6.240532 6.633650 4.909384 6.667306 7.167895 1.577310 5.743748 7.762734 7.471400 5.128190 5.677261 7.568170 5.016513 0.963080 0.000000 3.516007 4.465411 3.153283 2.747007 4.512591 5.047292 0.973294 6.885018 6.041562 2.544826 3.041026 6.969868 1.514514 4.485057 5.199464 0.000000 3.630711 4.357311 3.047946 3.093776 4.807239 4.304429 1.545313 6.935295 6.165439 3.021557 3.567886 6.902274 2.070732 3.747280 4.446262 0.978303 0.000000 5.453114 5.884324 4.947382 6.749526 4.768535 6.035529 7.489793 2.708627 3.262713 6.426229 5.703221 3.134728 6.906260 6.548000 7.209560 7.754915 7.723356 0.000000 4.787942 5.154812 4.501079 6.104911 3.998031 6.164491 7.037098 1.736846 2.350179 6.295965 5.500434 2.271680 6.679547 6.675380 7.426705 7.414252 7.425891 0.988775 0.000000 6.303062 6.691290 5.878334 7.597875 5.509473 6.919332 8.399262 3.216293 3.893532 7.277225 6.522017 3.667319 7.799194 7.451830 8.077431 8.680331 8.673156 0.961265 1.566278 0.000000 4.309355 5.235220 3.338102 5.279576 4.052737 4.329622 5.406886 3.890478 3.691760 3.761806 3.239234 4.301847 4.350672 4.457755 5.137138 5.416626 5.421781 2.842810 3.055887 3.690702 0.000000 3.879801 4.595718 2.842014 4.991527 3.808739 3.710853 5.235046 3.469446 3.326436 4.098444 3.635697 3.681743 4.481647 4.015785 4.759686 5.312637 5.181880 2.715890 2.818212 3.655086 0.983222 0.000000 4.927120 5.763158 4.096912 5.990346 4.453197 5.027664 6.282124 3.703517 3.714162 4.635707 4.028070 4.198971 5.268406 5.259334 5.890125 6.345921 6.369864 2.084609 2.499892 2.832593 0.970632 1.517276 0.000000 3.367457 4.739906 3.086873 3.762910 2.810224 5.885541 3.987340 4.310710 3.584269 2.529133 1.498622 4.932813 3.075347 5.717015 6.520673 4.193464 4.681241 4.660697 4.357922 5.398612 2.750014 3.213348 3.277488 0.000000 2.598608 3.940039 2.660916 3.085248 1.861101 5.978793 3.719597 3.711240 2.870176 3.068938 2.083226 4.296483 3.333871 5.910111 6.785229 4.143288 4.615888 4.621521 4.125857 5.369106 3.129684 3.338710 3.613407 0.977186 0.000000 3.552861 4.798414 2.987892 4.235568 3.042620 5.324835 4.457982 3.904695 3.339328 2.836459 1.954387 4.505599 3.451358 5.253715 6.033905 4.596882 4.907697 3.824494 3.650520 4.598059 1.781262 2.326358 2.307349 0.983012 1.539705 0.000000 4.331630 4.469153 3.419100 5.626663 4.458391 3.485957 6.090419 3.357062 3.549670 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5.680337 5.603328 4.908489 4.988488 4.818725 5.663175 4.167115 3.680814 6.977953 6.427613 7.854064 5.942491 5.205393 6.619927 5.817526 5.219555 5.801970 4.861402 5.699717 4.198265 4.597125 3.997480 4.711639 5.992642 5.460815 6.054253 3.275023 3.908259 3.727436 3.405131 2.671103 3.232229 3.061493 2.169290 3.646321 0.969383 1.549358 4.486403 0.000000 4.358253 5.576382 3.341724 4.456143 4.742691 4.264992 3.504727 6.237110 5.602650 1.025459 1.638935 6.545605 1.666432 3.674504 4.273753 3.016421 3.187948 6.038111 6.038344 6.903971 3.241665 3.559230 4.154145 2.877799 3.476176 2.829412 5.056864 5.597846 5.394598 5.421027 5.912474 5.223298 1.538121 2.131053 2.029260 4.092415 4.796725 3.746400 6.421238 6.076616 6.727090 6.871747 6.447389 7.773940 5.871035 5.143691 5.500621 5.693942 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:-.0421,-.5734,-2.01;.0716,.732,-2.62;-.2941,-.3928,-.6463;-1.1412,-1.2209,-2.6344;1.1818,-1.3373,-2.1672;-1.3821,1.5587,2.5126;-2.5469,-1.6555,-1.5863;3.5546,-.0828,-1.2051;2.7734,-.5756,-1.5244;-1.5632,-3.1687,.7478;-.6249,-3.2425,.3062;3.3184,.8484,-1.3224;-2.1999,-2.6531,.1221;-2.0923,.8499,2.6434;-2.5339,1.0666,3.4714;-3.0887,-1.8451,-.8004;-3.2781,-.9676,-.4115;4.2097,-.4221,1.4011;4.0785,-.3931,.4215;5.1561,-.4929,1.5538;1.6171,-1.4946,1.859;1.5018,-.5686,1.5494;2.566,-1.5212,2.0614;.8118,-3.2263,-.1198;.9582,-2.7217,-.9437;1.222,-2.661,.572;1.9106,1.1989,1.4264;2.8432,1.026,1.6351;1.8897,1.5129,.4928;-.2439,2.6379,2.3121;-.3322,3.2062,1.5227;.6079,2.1733,2.1806;-.9977,-1.7376,2.7909;-1.3458,-.8238,2.759;-.0256,-1.6648,2.7315;-3.4616,.6969,.3041;-4.3681,.9941,.4347;-3.0146,.7581,1.1835;1.7821,2.2774,-1.0832;1.2007,1.7877,-1.6902;1.2631,3.0657,-.8388;-.3243,3.9412,-.1874;-1.0094,3.4131,-.6833;-.5208,4.87,-.3435;-2.0022,2.3549,-1.4932;-2.5022,1.7576,-.9061;1.3044,-1.608,-3.0831;-1.4473,1.7787,-2.0408;-1.4166,-2.6056,1.5922; 0.2236814 0.2097662 0.1912117 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= 3.11D-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= 1093 1093 1093 1093 1093 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89512621257 -1471.94857336150 -0.053447148928 -1471.94882843573 -0.000255074226 -1471.94918378725 -0.000355351525 -1471.94920248823 -0.000018700974 -1471.94920433748 -0.000001849251 -1471.94920446147 -0.000000123992 -1471.94920448428 -0.000000022812 -1471.94920448421 0.000000000074 -1471.94920448447 -0.000000000267 -1471.94920448 10 1.467086396426e+03 -7.822522744357e+03 2.716154568585e+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. 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0.63087 0.64048 0.64404 0.64457 0.65148 0.66114 0.66452 0.66659 0.67263 0.67758 0.68745 0.69870 0.70175 0.70620 0.70669 0.71834 0.72164 0.72619 0.74407 0.74704 0.75218 0.75826 0.76153 0.76545 0.77452 0.78334 0.78634 0.79981 0.80203 0.80932 0.81497 0.82037 0.82417 0.82824 0.83527 0.83997 0.84636 0.84817 0.85457 0.85836 0.86394 0.87109 0.87715 0.88312 0.89119 0.89557 0.89896 0.90475 0.90555 0.91074 0.91152 0.92250 0.92276 0.92623 0.93149 0.93625 0.93956 0.94225 0.95204 0.95401 0.95675 0.96147 0.96380 0.96861 0.98125 0.98327 0.98576 0.98996 0.99349 0.99615 1.00198 1.00772 1.01200 1.01478 1.01971 1.02588 1.02918 1.03717 1.03831 1.04161 1.04408 1.05209 1.05460 1.05972 1.06296 1.06413 1.06683 1.07085 1.08017 1.08493 1.08570 1.08849 1.09162 1.09763 1.10222 1.10410 1.10703 1.11488 1.11797 1.12115 1.12230 1.13037 1.13401 1.13789 1.14134 1.15151 1.15685 1.15785 1.16080 1.16242 1.17242 1.17587 1.17729 1.18149 1.18576 1.19149 1.20059 1.20321 1.20918 1.21342 1.22457 1.22633 1.23055 1.23295 1.23617 1.23899 1.24345 1.25841 1.26391 1.26540 1.27452 1.27660 1.28170 1.29348 1.29435 1.29965 1.30893 1.31481 1.32106 1.32802 1.33126 1.33567 1.34204 1.34837 1.35281 1.36090 1.36613 1.37292 1.38143 1.38909 1.39126 1.39600 1.39827 1.40894 1.41042 1.41365 1.41961 1.42134 1.43374 1.44023 1.44897 1.45313 1.46071 1.46711 1.46884 1.48026 1.48310 1.49442 1.50069 1.50540 1.51427 1.51832 1.52447 1.52664 1.53226 1.53895 1.54819 1.55598 1.55676 1.56272 1.56946 1.57817 1.58150 1.59570 1.60015 1.60900 1.61371 1.62252 1.62547 1.62694 1.63056 1.63469 1.64900 1.65365 1.65813 1.66809 1.67993 1.68719 1.69760 1.69935 1.71061 1.71783 1.72421 1.73811 1.74639 1.75164 1.75784 1.76466 1.78084 1.78707 1.79354 1.80344 1.81007 1.81432 1.83273 1.83620 1.85382 1.85674 1.86227 1.87062 1.88117 1.89945 1.90831 1.91477 1.92189 1.93334 1.94745 1.96255 1.98373 2.00023 2.00651 2.02877 2.03546 2.06372 2.07163 2.07505 2.09419 2.09848 2.11436 2.12366 2.13796 2.14695 2.16195 2.16766 2.17652 2.18554 2.18828 2.20888 2.21344 2.22092 2.23740 2.24419 2.25504 2.26102 2.26846 2.28321 2.29456 2.30246 2.31349 2.32539 2.33388 2.35028 2.37003 2.37862 2.38585 2.42377 2.56723 2.59106 2.63202 2.69774 2.71183 2.72291 2.73675 2.74761 2.74938 2.76461 2.76931 2.78019 2.79507 2.79691 2.80983 2.81202 2.82332 2.82642 2.84180 2.84426 2.85131 2.85482 2.87380 2.88587 2.89826 2.90242 2.92250 2.92823 2.94842 2.95545 2.96673 2.99734 3.00356 3.02032 3.03969 3.07006 3.08048 3.09026 3.13042 3.14150 3.14611 3.17438 3.18109 3.19699 3.20147 3.20813 3.21942 3.22427 3.23160 3.23770 3.25375 3.26763 3.27412 3.28176 3.28700 3.29596 3.29929 3.31370 3.31950 3.32575 3.32983 3.34077 3.34344 3.35308 3.35460 3.36702 3.37350 3.37818 3.38539 3.38751 3.39476 3.41016 3.41644 3.42140 3.43338 3.43738 3.44348 3.44830 3.45350 3.45836 3.46723 3.47464 3.47528 3.48141 3.48440 3.49392 3.49686 3.50630 3.51076 3.51696 3.52149 3.52488 3.53577 3.54012 3.54488 3.54702 3.55179 3.56457 3.56487 3.57599 3.57849 3.58879 3.59081 3.59948 3.60165 3.61738 3.63131 3.63531 3.64369 3.64568 3.67742 3.69778 3.71467 3.78724 3.80581 3.81264 3.82414 3.83208 3.84892 3.87338 3.91039 3.91958 3.93983 3.95434 3.95981 3.97650 3.98665 3.99339 4.00091 4.01359 4.03451 4.04162 4.05428 4.05922 4.06957 4.09404 4.11219 4.11358 4.11803 4.12911 4.13570 4.14648 4.15456 4.15720 4.16807 4.18056 4.18715 4.19727 4.20858 4.21949 4.22727 4.24205 4.25045 4.25542 4.26541 4.27536 4.28974 4.29625 4.30776 4.31536 4.32099 4.32929 4.33977 4.34875 4.35201 4.36555 4.37177 4.38421 4.39448 4.40793 4.41486 4.42109 4.42517 4.43724 4.44790 4.61766 4.63401 4.63765 4.63850 4.65544 4.68155 4.68509 4.69100 4.69921 4.70936 4.71496 4.72799 4.73479 4.74653 4.75503 4.76066 4.77075 4.77438 4.79975 4.80205 4.81673 4.82358 4.82442 4.84071 4.84410 4.85208 4.85922 4.86511 4.87800 4.88694 4.88958 4.89973 4.91056 4.91426 4.91903 4.92443 4.93849 4.94674 4.95241 4.97825 4.99646 5.00457 5.01780 5.02959 5.04305 5.04843 5.05944 5.07322 5.08269 5.09533 5.10650 5.11535 5.11783 5.12598 5.12942 5.13846 5.15060 5.15317 5.16427 5.17245 5.17899 5.18591 5.19099 5.19851 5.20205 5.20983 5.22548 5.22841 5.23616 5.24214 5.24498 5.25281 5.25465 5.26281 5.26916 5.27065 5.27871 5.28029 5.28401 5.28727 5.30078 5.31080 5.32043 5.32506 5.32638 5.33289 5.33902 5.35082 5.35526 5.36289 5.36784 5.37213 5.37351 5.38044 5.38794 5.39444 5.40093 5.40416 5.40952 5.40972 5.42015 5.42375 5.42538 5.43960 5.44317 5.45337 5.45669 5.46303 5.46729 5.47274 5.48286 5.48640 5.49303 5.50693 5.51019 5.51966 5.52804 5.53327 5.54038 5.54614 5.55427 5.55779 5.56368 5.56547 5.57054 5.57548 5.58448 5.58840 5.59436 5.59625 5.59945 5.60602 5.60850 5.61177 5.61580 5.62349 5.63374 5.64062 5.64967 5.65845 5.66297 5.67045 5.68332 5.69852 5.70770 5.71374 5.71796 5.72431 5.74922 5.76111 5.76515 5.76925 5.77339 5.78312 5.79692 5.80017 5.82587 5.83448 5.84983 5.88079 5.88492 5.90767 5.91137 5.92395 5.93013 5.94413 5.95102 5.95414 5.98257 6.14979 6.51221 6.56288 6.57935 6.59551 6.63483 6.64637 6.66059 6.66488 6.67892 6.68632 6.70687 6.72927 6.74723 6.74943 6.77186 6.80868 6.86095 6.86463 6.87513 6.89274 6.92649 6.94402 6.95746 6.96423 6.97626 6.97765 6.98208 6.98482 7.00415 7.01202 7.02062 7.02712 7.03511 7.04100 7.04705 7.05556 7.06507 7.06919 7.07899 7.08697 7.10011 7.10450 7.10691 7.11092 7.13362 7.13990 7.14416 7.14781 7.16549 7.16879 7.18051 7.27599 7.34957 7.38697 7.40887 7.47492 7.52073 7.67616 8.06434 8.10519 14.33884 14.35688 14.36887 14.37692 14.38161 14.38483 14.38645 14.38800 14.39462 14.39657 14.39825 14.40130 14.40587 14.40741 14.41252 14.41529 14.42337 14.42503 14.42889 14.43081 14.43362 14.43951 14.44478 14.44598 14.44884 14.45003 14.45651 14.46060 14.46538 14.46802 14.47151 14.47287 14.47689 14.48002 14.48522 14.48724 14.49580 14.50107 14.50406 14.50695 14.51422 14.51703 14.53026 14.55157 14.59915 14.63701 14.65524 14.65983 14.66170 14.66747 14.67584 14.68098 14.68336 14.68656 14.69011 14.69215 14.69697 14.69985 14.71934 14.82668 14.86882 14.98808 15.00504 15.03145 15.03307 15.05187 15.05847 15.06861 15.07232 15.07601 15.07979 15.08423 15.08868 15.11205 15.14192 16.09466 19.35700 19.38057 19.39658 19.41503 19.42112 19.43057 19.44265 19.47872 19.51076 19.51623 19.52264 19.57168 19.61115 19.65325 19.68449 49.99498 50.01147 50.01416 50.02721 50.03809 50.04660 50.05541 50.06110 50.06220 50.06865 50.08205 50.10364 50.10796 50.11932 50.18756 67.01433 67.08085 67.09874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.981971 -0.376892 -0.195039 -0.486359 -1.007183 0.600696 0.299680 -0.624705 0.410740 -0.883545 0.550239 0.243630 0.631231 -0.877050 0.262708 -0.754349 0.427253 -0.680230 0.416784 0.274150 -0.704916 0.403794 0.310813 -0.752077 0.380060 0.391866 -0.727783 0.273540 0.474381 -0.786417 0.380687 0.391122 -0.728655 0.421084 0.311778 -0.749973 0.257087 0.475498 -0.677516 0.288217 0.340362 -0.770516 0.503955 0.269495 -0.709317 0.404736 0.256222 0.293457 0.565287 -0.00000 -0.4584 3.3813 2.3633 4.1508 -101.5916 -123.0884 -122.5863 -10.9932 -5.5526 3.8783 14.1639 -7.3330 -6.8309 -10.9932 -5.5526 3.8783 2.5123 110.3723 -0.7055 1.0190 28.1445 77.0035 2.3135 -11.2964 -25.4953 -13.8449 -2504.6652 -2656.0999 -2197.1407 -193.5200 95.2732 -67.4091 -38.2529 -114.8295 98.7345 -1078.1733 -831.4834 -919.3243 33.1997 -11.1782 -79.0241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9492045 RMSD=1.824e-09 Dipole=0.0796754,1.1957998,1.1092965 Quadrupole=7.467763,-5.7887361,-1.6790269,-7.2430754,-7.5637979,4.4315937 PG=C01 [X(B1F3H30O15)] 0 -0.4473991652 -0.2873723742 -1.9566645008 0 -0.3848880173 1.0852340517 -2.4050965896 0 -0.4152291969 -0.2872034255 -0.5585455344 0 -1.6818634983 -0.8127224657 -2.4228099247 0 0.6777362415 -1.0566157017 -2.4550558749 0 -0.7504647228 1.2455781223 2.9783382067 0 -2.8748714031 -1.3465229299 -1.1758591939 0 3.2587740655 -0.0118063275 -1.8416647337 0 2.4041393158 -0.4344392566 -2.0562860168 0 -1.5346476657 -3.1905070857 0.6974260485 0 -0.7073524819 -3.2297169642 0.0690707265 0 3.0554388562 0.9329837382 -1.7886837845 0 -2.2530766624 -2.5768408035 0.2849700513 0 -1.4586636828 0.5456605019 3.1586667835 0 -1.715735149 0.6598724959 4.0797497054 0 -3.2607018965 -1.6262188473 -0.3272091321 0 -3.3213036072 -0.8049076978 0.2008559761 0 4.395309879 -0.72113385 0.5124381007 0 4.0753475086 -0.5552712732 -0.4083168424 0 5.3479221751 -0.8385395892 0.4597501155 0 1.8890963856 -1.7730464499 1.3454715218 0 1.7659476173 -0.8105895602 1.1866137223 0 2.8563903693 -1.8534681696 1.3461878131 0 0.6158383939 -3.1958175265 -0.6336990298 0 0.6243260978 -2.5880186221 -1.398813425 0 1.1846755794 -2.7417696358 0.0270404917 0 2.2387202868 0.9450107888 1.2101964574 0 3.1832090395 0.719281244 1.2016417753 0 2.0513419104 1.3836795007 0.3482000676 0 0.3832373918 2.309709021 2.6907772242 0 0.1723440246 2.9824460338 2.0149730839 0 1.1656500363 1.8437261799 2.3310743856 0 -0.4999000061 -2.0674319505 2.7492840462 0 -0.7968734091 -1.1483464548 2.9056390189 0 0.443895443 -2.0144768099 2.5038610597 0 -3.268625033 0.7511357234 1.1455470094 0 -4.1138549859 1.052987996 1.4941654248 0 -2.6543631666 0.6794758771 1.9165509268 0 1.6771453238 2.3584441762 -1.062315527 0 0.9614779888 1.972493856 -1.5964193842 0 1.2604478084 3.1203694299 -0.6190969527 0 -0.1169188245 3.9430883374 0.4470217355 0 -0.9141939106 3.5068340558 0.0369185456 0 -0.289097853 4.8896093695 0.4540090619 0 -2.1036791923 2.5969717533 -0.6833390851 0 -2.5100318612 1.939508986 -0.0883434939 0 0.6023678343 -1.2033780838 -3.4036635886 0 -1.7000762498 2.0854060287 -1.4010495678 0 -1.19381268 -2.7519637206 1.5594452882