Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF34 gas EM64L-G16RevC.01 18-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:1.4862,-.9661,-1.1086;2.8561,-.6041,-.9306;1.1684,-.7756,-2.4729;1.3321,-2.3188,-.8017;.6407,-.1771,-.2358;-.1591,-3.1555,-1.6962;-5.1043,-.7972,2.2857;-.645,2.9114,-1.9206;-1.018,3.7344,-2.2416;-2.5703,-2.3532,1.5196;-2.7001,-2.2273,.4759;-.0564,2.5577,-2.6378;-3.2735,-1.7685,1.9912;-.9448,-3.2296,-2.2548;-.6963,-2.7689,-3.0593;-4.1939,-.7438,2.5832;-3.8334,.1406,2.2753;1.5733,1.9973,2.7695;2.1021,1.1801,2.6837;1.5285,2.3656,1.8731;1.0795,1.8509,-3.6159;1.0051,.8999,-3.4605;1.9581,2.0655,-3.2725;-2.8807,-1.9576,-.8992;-2.2302,-2.4622,-1.4447;-2.6966,-1.0116,-1.0529;2.7497,-.5203,2.3781;3.0249,-.6562,1.4672;1.9988,-1.1126,2.4942;-1.9203,.6299,-.7609;-1.7617,1.4219,-1.2994;-1.0204,.2793,-.5923;-.3222,-1.2945,2.0945;-.5102,-.495,2.6341;.047,-.9532,1.2532;-3.036,1.4093,1.7188;-2.2579,1.4863,2.2979;-2.681,1.1991,.8354;3.4085,1.9628,-1.8506;3.3929,1.0228,-1.6072;4.3311,2.2194,-1.9023;1.3317,2.4917,-.0109;2.1274,2.5491,-.5641;.5969,2.8318,-.5568;-.7678,1.0896,3.3419;-.9095,1.1227,4.2902;.9654,.7359,-.0901;.1233,1.5224,3.1633;-1.6443,-2.0007,1.7807; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372161/Gau-303638.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372161/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF34/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/ CONF34 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 3 4 5 5 5 6 7 8 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 24 24 26 27 27 30 30 30 33 33 33 34 36 36 37 39 39 39 42 42 42 45 45 2 3 4 5 40 22 6 32 35 47 14 16 9 12 31 44 11 13 49 24 21 16 15 25 17 36 19 20 48 27 42 22 23 25 26 30 28 29 31 32 38 34 35 49 45 37 38 45 40 41 43 43 44 47 46 48 1.4281 1.4138 1.3956 1.4489 1.8419 1.9518 1.9298 1.7592 1.781 0.98 0.9668 0.9592 0.9588 0.993 1.9626 1.8463 1.0593 1.029 1.0247 1.4129 1.6572 1.4991 0.9598 1.7022 1.0035 1.5985 0.9771 0.9701 1.5758 1.8451 1.8984 0.9664 0.9674 0.9876 0.976 1.8391 0.9612 0.9634 0.9707 0.9803 1.8577 0.9827 0.9801 1.5314 1.7545 0.973 0.975 1.8622 0.9712 0.959 1.9079 0.9709 0.9764 1.7953 0.9594 1.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 32 32 35 4 9 9 9 12 12 31 11 11 13 6 6 15 7 7 13 19 19 20 18 12 12 22 3 11 11 25 24 19 19 28 26 26 26 31 31 32 8 34 34 35 17 17 37 36 40 40 41 2 20 20 20 43 43 44 39 8 34 34 34 37 37 46 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 26 27 27 27 30 30 30 30 30 30 31 33 33 33 36 36 36 37 39 39 39 40 42 42 42 42 42 42 43 44 45 45 45 45 45 45 3 4 5 4 5 5 40 22 6 32 35 47 35 47 47 14 12 31 44 31 44 44 13 49 49 15 25 25 13 17 17 20 48 48 42 22 23 23 21 25 26 26 30 28 29 29 31 32 38 32 38 38 30 35 49 49 37 38 38 45 41 43 43 39 43 44 47 44 47 47 42 42 37 46 48 46 48 48 107.561 108.9185 110.2839 108.5429 112.1332 109.3271 117.2389 128.521 113.8042 124.7652 117.442 113.8032 88.1508 95.8157 113.0888 158.2801 107.1359 122.4122 123.0869 107.1918 96.8561 96.6734 107.4821 108.712 107.7792 103.7147 107.7077 112.2054 114.9769 107.1475 105.1066 105.1561 105.5376 107.6258 161.255 105.7885 108.5647 103.3669 156.8704 110.8465 108.3125 106.5049 156.8946 112.8156 105.8463 104.5022 135.155 95.4817 103.7117 103.7273 107.0725 109.7393 152.5873 105.0754 108.82 108.0523 104.7488 109.0214 105.3778 163.0791 106.7347 96.7539 126.8762 162.1204 118.9756 130.9907 89.9952 106.1178 101.5275 99.35 156.414 159.0863 94.8045 116.8416 100.7638 115.3805 121.1533 106.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 10 16 18 14 5 33 5 30 5 18 10 10 8 10 16 18 14 5 33 5 30 5 18 10 11 12 13 17 19 25 32 34 35 38 47 48 49 11 12 13 17 19 25 32 34 35 38 47 48 49 24 21 16 36 27 24 30 45 33 36 42 45 33 24 21 16 36 27 24 30 45 33 36 42 45 33 1 4 8 4 5 5 8 7 11 10 17 1 6 1 4 8 4 5 5 8 7 11 10 17 1 6 -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 -2 179.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0552 171.6077 170.4543 169.5675 172.4504 175.4778 182.2484 180.1844 174.2734 176.2448 172.1966 180.3239 184.3038 186.5234 181.5191 181.9978 187.6442 182.1932 184.2055 189.9165 185.948 177.1022 189.5218 176.0342 172.347 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 D131 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 4 4 9 9 31 31 44 44 9 12 44 9 12 31 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 20 20 48 48 19 48 19 19 19 20 20 20 18 18 18 12 23 11 25 24 24 24 26 32 38 26 26 31 31 32 32 35 35 35 49 49 49 17 38 36 36 36 41 43 40 41 20 44 47 20 43 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 37 37 37 39 39 39 39 42 42 42 42 42 42 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 40 22 6 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 14 14 21 21 21 21 21 21 31 31 31 44 44 44 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 27 27 27 27 20 20 45 45 45 45 45 45 42 42 42 22 22 26 26 30 30 30 31 31 31 36 36 36 36 36 36 45 45 45 45 45 45 37 37 45 45 45 40 40 43 43 43 43 43 44 44 44 40 40 40 22 22 22 6 6 6 32 35 47 32 35 47 32 35 47 39 21 14 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 15 25 22 23 22 23 22 23 30 30 30 42 42 42 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 37 38 28 29 28 29 42 42 34 37 46 34 37 46 43 44 47 3 3 30 30 31 32 38 8 8 8 17 37 17 37 17 37 37 46 48 37 46 48 45 45 34 46 48 2 2 42 42 39 39 39 8 8 8 49.8906 167.3469 -72.6754 -69.4143 172.8855 52.0027 -154.027 -37.1949 85.4049 150.0431 -101.5247 33.8753 30.2029 138.635 -85.965 -90.226 18.2062 153.6062 41.0026 10.3486 -3.4844 57.1783 -82.7361 164.9952 -66.5113 153.5743 41.3056 -179.5648 40.5208 -71.7479 157.2651 -88.2053 -73.997 40.5326 21.0518 135.5815 -122.3446 -1.953 106.0192 108.4491 -131.1594 -23.1871 20.4466 140.8382 -111.1896 48.1496 -70.9473 -149.9548 101.4133 -13.9445 -122.5764 83.2736 -25.3583 -153.0768 82.7447 -16.579 -153.9933 -38.3646 69.9238 52.0872 -63.9162 166.603 50.5996 178.5544 62.3843 63.4082 -52.7619 111.6604 -0.3043 -2.1804 -114.1451 -37.2757 77.7037 -149.3715 -34.3921 162.7065 -86.6476 -75.6599 34.9861 5.4356 -105.8956 115.9779 4.6466 44.0311 -68.1326 -23.5557 -122.6734 97.6043 86.905 -12.2126 -151.9349 -100.717 104.9101 2.485 -70.6297 43.4031 28.6035 -90.6729 158.1426 42.3866 -69.4932 -137.1259 -24.479 91.5433 8.4776 118.4663 156.2339 -93.7773 -91.6577 18.331 74.5437 -163.2083 -47.6937 -38.5992 83.6489 -160.8365 42.162 -72.7953 18.9502 -103.8287 124.6034 153.191 21.3847 -36.1231 -152.951 112.7191 -87.1472 16.24 -135.7308 67.4638 -37.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2126.7647214920 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= 6.84D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 26 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00213 0.00282 0.00396 0.00480 0.00560 0.00637 0.00676 0.00743 0.00782 0.00796 0.00909 0.00983 0.01001 0.01033 0.01152 0.01192 0.01332 0.01449 0.01513 0.01623 0.01774 0.01879 0.02078 0.02236 0.02368 0.02560 0.02762 0.02986 0.03082 0.03125 0.03181 0.03359 0.03476 0.03535 0.03558 0.03733 0.03826 0.03990 0.04086 0.04178 0.04280 0.04336 0.04527 0.04628 0.04851 0.04883 0.04942 0.05065 0.05146 0.05187 0.05278 0.05387 0.05526 0.05593 0.05712 0.05789 0.05900 0.05953 0.05993 0.06140 0.06161 0.06261 0.06299 0.06479 0.06600 0.06664 0.06857 0.07098 0.07224 0.07322 0.07537 0.07690 0.08010 0.08177 0.08208 0.08323 0.08433 0.08476 0.08766 0.08895 0.09242 0.09421 0.09617 0.09863 0.10144 0.10315 0.10681 0.11375 0.11471 0.11764 0.11842 0.12525 0.12874 0.12978 0.13364 0.14307 0.14436 0.15476 0.15712 0.16056 0.17077 0.18872 0.19450 0.20173 0.21315 0.33208 0.34486 0.37569 0.39258 0.40042 0.40441 0.41572 0.42275 0.43470 0.44449 0.44998 0.45385 0.47306 0.47774 0.48015 0.48500 0.48918 0.49696 0.50237 0.50580 0.51133 0.51501 0.51841 0.52437 0.52641 0.53351 0.54060 0.54445 0.55089 0.55420 0.55588 0.55656 0.55683 0.55811 0.56833 -2.41735481e-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 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 D131 2.72844 2.69735 2.65333 2.72710 3.39748 3.50194 3.54699 3.26995 3.29442 1.85478 1.83600 1.81631 1.81831 1.87892 3.67711 3.58077 1.99224 1.92307 1.93871 2.72508 3.18924 2.93153 1.82121 3.28362 1.88975 3.09812 1.85258 1.83785 3.07577 3.47678 3.57549 1.83596 1.83600 1.86589 1.84898 3.48306 1.82825 1.82940 1.84087 1.86102 3.48339 1.85445 1.86266 2.91877 3.41985 1.84339 1.84884 3.52968 1.84559 1.81836 3.58883 1.84063 1.84574 3.37420 1.81836 1.89483 1.87521 1.90601 1.91676 1.89507 1.95875 1.91111 2.07404 2.20636 1.91975 2.18097 1.97108 1.96727 1.62256 1.68549 2.00521 2.74617 1.86955 2.11535 2.18811 1.88022 1.63724 1.70386 1.87204 1.89408 1.87167 1.80387 1.84502 1.99647 2.15252 1.88987 1.82808 1.84125 1.86862 1.93263 2.82412 1.88529 1.94939 1.79926 2.76184 1.95831 1.92103 1.86020 2.73886 1.96806 1.86466 1.82696 2.37127 1.63062 1.79596 1.80526 1.92967 1.85855 2.66997 1.83000 1.93158 1.86420 1.88659 1.97124 1.85331 2.87940 1.86794 1.72747 2.24757 2.77451 2.05013 2.31587 1.49320 1.85863 1.80517 1.76445 2.69704 2.71798 1.56874 2.14705 1.72092 2.03683 2.10154 1.86900 3.14185 2.95789 2.96195 2.93623 2.97640 2.98582 3.09853 3.21724 3.11010 3.01456 3.08704 2.96873 3.13891 3.20957 3.27565 3.22426 3.21108 3.28959 3.22275 3.25368 3.39091 3.17270 3.10052 3.30481 3.07870 3.02346 0.83218 2.88447 -1.30283 -1.23452 2.98928 0.87423 -2.54953 -0.50979 1.63430 2.62408 -1.71534 0.59314 0.53948 2.48325 -1.49146 -1.56633 0.37744 2.68592 0.66631 0.24619 -0.36727 0.93556 -1.50875 2.76936 -1.18535 2.65352 0.64845 3.08680 0.64248 -1.36258 2.70967 -1.53562 -1.30660 0.73130 0.40777 2.44567 -2.04451 0.01233 1.92011 1.97522 -2.25113 -0.34336 0.33456 2.39140 -1.98401 1.04621 -1.05705 -2.55489 1.80706 -0.19278 -2.11402 1.50043 -0.42080 -2.83789 1.28629 -0.39787 -2.73921 -0.74707 1.14609 1.07336 -1.05956 3.05109 0.91817 -3.11816 1.09973 1.16739 -0.89789 1.96379 0.00693 -0.01741 -1.97428 -0.58571 1.45967 -2.52707 -0.48169 2.60763 -1.67920 -1.35984 0.63652 0.08725 -1.87053 2.09004 0.13227 0.76772 -1.24816 -0.38580 -1.97620 1.83263 1.57701 -0.01339 -2.48775 -1.73617 1.82146 0.05861 -1.32768 0.73771 0.53940 -1.58827 2.66444 0.68655 -1.19459 -2.23284 -0.32103 1.66263 0.06067 2.07816 2.70539 -1.56029 -1.62524 0.39226 1.27097 -2.86426 -0.82987 -0.66661 1.48134 -2.76745 0.54761 -1.57224 0.50939 -1.71607 2.25326 2.80362 0.44122 -0.51717 -2.61982 1.72712 -1.72946 0.12203 -2.24401 1.28088 -0.59972 -0.00002 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-0.00052 -0.00028 -0.00022 -0.00010 -0.00004 0.00051 0.00006 -0.00015 0.00038 0.00011 -0.00020 0.00023 -0.00031 -0.00011 0.00021 0.00006 0.00002 -0.00001 0.00006 0.00019 0.00019 0.00003 0.00003 0.00016 0.00003 0.00019 -0.00028 0.00000 0.00016 0.00003 0.00002 0.00076 0.00029 0.00015 -0.00008 0.00002 0.00005 0.00035 0.00004 0.00044 0.00003 0.00022 0.00003 -0.00047 -0.00042 -0.00010 0.00001 -0.00003 -0.00009 0.00008 -0.00022 0.00004 -0.00007 -0.00002 -0.00021 -0.00009 0.00032 -0.00014 -0.00017 0.00014 0.00023 0.00005 -0.00003 0.00002 -0.00027 -0.00001 0.00038 -0.00030 0.00008 -0.00016 -0.00000 0.00000 -0.00005 -0.00012 0.00004 -0.00029 -0.00030 0.00021 -0.00018 -0.00013 -0.00003 -0.00014 -0.00003 0.00002 0.00002 -0.00031 0.00008 0.00035 0.00018 -0.00010 -0.00014 -0.00020 0.00018 -0.00000 -0.00011 0.00010 -0.00002 0.00045 0.00045 0.00046 0.00006 0.00005 0.00004 0.00051 0.00046 0.00049 -0.00031 0.00017 -0.00018 -0.00024 0.00024 -0.00011 -0.00027 0.00021 -0.00014 -0.00065 -0.00027 -0.00272 0.00022 -0.00027 0.00033 0.00008 -0.00041 0.00018 0.00016 -0.00033 0.00027 0.00002 -0.00011 0.00001 -0.00012 0.00027 0.00014 0.00027 0.00016 0.00043 0.00049 0.00038 0.00065 -0.00009 -0.00020 0.00007 0.00290 0.00257 -0.00010 -0.00022 -0.00066 -0.00078 -0.00042 -0.00054 0.00008 0.00038 0.00048 0.00060 0.00074 0.00043 0.00049 0.00027 0.00051 0.00028 0.00016 -0.00003 0.00013 -0.00006 0.00009 0.00014 0.00003 0.00007 -0.00043 -0.00023 -0.00064 -0.00044 -0.00016 -0.00020 0.00014 0.00010 0.00022 0.00002 -0.00009 -0.00029 0.00022 0.00011 0.00016 0.00034 0.00046 0.00017 0.00036 0.00047 -0.00028 -0.00008 -0.00016 0.00039 0.00050 -0.00064 -0.00104 0.00078 0.00048 0.00087 -0.00056 -0.00021 -0.00087 -0.00037 -0.00038 0.00004 0.00004 -0.00037 -0.00037 -0.00054 -0.00034 -0.00037 -0.00049 -0.00029 -0.00032 -0.00252 -0.00233 0.00266 0.00218 0.00229 0.00011 0.00036 0.00050 0.00080 -0.00028 -0.00050 -0.00043 -0.00088 -0.00064 -0.00076 2.72841 2.69738 2.65319 2.72717 3.39806 3.50215 3.54722 3.26979 3.29380 1.85475 1.83598 1.81629 1.81829 1.87889 3.67693 3.58118 1.99220 1.92310 1.93866 2.72507 3.18913 2.93125 1.82119 3.28353 1.88976 3.09777 1.85256 1.83785 3.07629 3.47660 3.57547 1.83593 1.83597 1.86587 1.84900 3.48279 1.82823 1.82939 1.84087 1.86104 3.48353 1.85445 1.86270 2.91893 3.41975 1.84339 1.84883 3.52950 1.84555 1.81835 3.58881 1.84060 1.84570 3.37463 1.81834 1.89472 1.87514 1.90604 1.91677 1.89509 1.95877 1.91110 2.07420 2.20584 1.91947 2.18075 1.97098 1.96723 1.62307 1.68555 2.00506 2.74655 1.86966 2.11515 2.18834 1.87991 1.63713 1.70406 1.87210 1.89411 1.87167 1.80393 1.84522 1.99666 2.15255 1.88990 1.82824 1.84128 1.86882 1.93235 2.82413 1.88545 1.94941 1.79928 2.76260 1.95860 1.92118 1.86012 2.73889 1.96811 1.86501 1.82699 2.37172 1.63065 1.79618 1.80528 1.92921 1.85813 2.66987 1.83001 1.93155 1.86411 1.88667 1.97103 1.85335 2.87933 1.86793 1.72725 2.24748 2.77484 2.04999 2.31570 1.49335 1.85886 1.80523 1.76442 2.69706 2.71771 1.56873 2.14742 1.72063 2.03690 2.10138 1.86900 3.14185 2.95784 2.96183 2.93627 2.97612 2.98552 3.09874 3.21706 3.10998 3.01452 3.08690 2.96870 3.13893 3.20959 3.27534 3.22433 3.21143 3.28977 3.22265 3.25354 3.39071 3.17288 3.10052 3.30469 3.07880 3.02343 0.83262 2.88491 -1.30238 -1.23446 2.98932 0.87427 -2.54902 -0.50933 1.63479 2.62377 -1.71517 0.59296 0.53924 2.48348 -1.49158 -1.56659 0.37765 2.68578 0.66566 0.24592 -0.37000 0.93578 -1.50902 2.76969 -1.18528 2.65311 0.64863 3.08696 0.64216 -1.36231 2.70969 -1.53573 -1.30659 0.73118 0.40804 2.44581 -2.04423 0.01249 1.92054 1.97571 -2.25075 -0.34271 0.33447 2.39120 -1.98394 1.04911 -1.05448 -2.55499 1.80684 -0.19344 -2.11480 1.50001 -0.42135 -2.83780 1.28667 -0.39739 -2.73861 -0.74633 1.14652 1.07386 -1.05929 3.05160 0.91846 -3.11801 1.09970 1.16753 -0.89795 1.96388 0.00706 -0.01738 -1.97420 -0.58613 1.45945 -2.52772 -0.48214 2.60747 -1.67940 -1.35970 0.63662 0.08746 -1.87051 2.08995 0.13198 0.76794 -1.24805 -0.38564 -1.97585 1.83308 1.57718 -0.01304 -2.48728 -1.73646 1.82138 0.05845 -1.32729 0.73821 0.53876 -1.58931 2.66521 0.68702 -1.19372 -2.23340 -0.32124 1.66175 0.06029 2.07779 2.70544 -1.56025 -1.62560 0.39189 1.27043 -2.86461 -0.83024 -0.66709 1.48105 -2.76776 0.54509 -1.57456 0.51205 -1.71389 2.25555 2.80373 0.44158 -0.51667 -2.61902 1.72684 -1.72996 0.12160 -2.24489 1.28024 -0.60047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001696 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.135324e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 3 4 5 5 5 6 7 8 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 24 24 26 27 27 30 30 30 33 33 33 34 36 36 37 39 39 39 42 42 42 45 45 2 3 4 5 40 22 6 32 35 47 14 16 9 12 31 44 11 13 49 24 21 16 15 25 17 36 19 20 48 27 42 22 23 25 26 30 28 29 31 32 38 34 35 49 45 37 38 45 40 41 43 43 44 47 46 48 1.4438 1.4274 1.4041 1.4431 1.7979 1.8531 1.877 1.7304 1.7433 0.9815 0.9716 0.9611 0.9622 0.9943 1.9458 1.8949 1.0543 1.0176 1.0259 1.442 1.6877 1.5513 0.9637 1.7376 1.0 1.6395 0.9803 0.9725 1.6276 1.8398 1.8921 0.9716 0.9716 0.9874 0.9784 1.8432 0.9675 0.9681 0.9741 0.9848 1.8433 0.9813 0.9857 1.5445 1.8097 0.9755 0.9784 1.8678 0.9766 0.9622 1.8991 0.974 0.9767 1.7855 0.9622 1.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 32 32 35 4 9 9 9 12 12 31 11 11 13 6 6 15 7 7 13 19 19 20 18 12 12 22 3 11 11 25 24 19 19 28 26 26 26 31 31 32 8 34 34 35 17 17 37 36 40 40 41 2 20 20 20 43 43 44 39 8 34 34 34 37 37 46 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 26 27 27 27 30 30 30 30 30 30 31 33 33 33 36 36 36 37 39 39 39 40 42 42 42 42 42 42 43 44 45 45 45 45 45 45 3 4 5 4 5 5 40 22 6 32 35 47 35 47 47 14 12 31 44 31 44 44 13 49 49 15 25 25 13 17 17 20 48 48 42 22 23 23 21 25 26 26 30 28 29 29 31 32 38 32 38 38 30 35 49 49 37 38 38 45 41 43 43 39 43 44 47 44 47 47 42 42 37 46 48 46 48 48 107.4414 109.2061 109.8224 108.5796 112.2282 109.4986 118.8338 126.4152 109.9934 124.9601 112.9343 112.7161 92.9657 96.5712 114.8902 157.3441 107.1174 121.2005 125.3694 107.7286 93.8071 97.6238 107.2601 108.5229 107.2391 103.3541 105.712 114.3892 123.3302 108.2818 104.7413 105.4957 107.0643 110.7315 161.8104 108.0191 111.6917 103.0902 158.2417 112.2028 110.0671 106.5814 156.9253 112.7616 106.8374 104.6768 135.864 93.4274 102.901 103.4337 110.5621 106.487 152.9782 104.8515 110.6716 106.8109 108.0937 112.944 106.1868 164.9776 107.0252 98.9767 128.7763 158.9677 117.4637 132.6894 85.5542 106.4914 103.4289 101.0954 154.5288 155.7285 89.8821 123.0167 98.6017 116.7015 120.4095 107.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 10 16 18 14 5 33 5 30 5 18 10 10 8 10 16 18 14 5 33 5 30 5 18 11 12 13 17 19 25 32 34 35 38 47 48 49 11 12 13 17 19 25 32 34 35 38 47 48 24 21 16 36 27 24 30 45 33 36 42 45 33 24 21 16 36 27 24 30 45 33 36 42 45 1 4 8 4 5 5 8 7 11 10 17 1 6 1 4 8 4 5 5 8 7 11 10 17 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 -2 180.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4747 169.707 168.2336 170.5352 171.0746 177.5328 184.334 178.1959 172.7214 176.8744 170.0956 179.8461 183.8948 187.6809 184.7363 183.9811 188.4796 184.65 186.4222 194.285 181.7824 177.6468 189.3515 176.3963 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 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 4 4 9 9 31 31 44 44 9 12 44 9 12 31 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 20 20 48 48 19 48 19 19 19 20 20 20 18 18 18 12 23 11 25 24 24 24 26 32 38 26 26 31 31 32 32 35 35 35 49 49 49 17 38 36 36 36 41 43 40 41 20 44 47 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 37 37 37 39 39 39 39 42 42 42 42 42 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 40 22 6 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 14 14 21 21 21 21 21 21 31 31 31 44 44 44 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 27 27 27 27 20 20 45 45 45 45 45 45 42 42 42 22 22 26 26 30 30 30 31 31 31 36 36 36 36 36 36 45 45 45 45 45 45 37 37 45 45 45 40 40 43 43 43 43 43 44 44 40 40 40 22 22 22 6 6 6 32 35 47 32 35 47 32 35 47 39 21 14 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 15 25 22 23 22 23 22 23 30 30 30 42 42 42 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 37 38 28 29 28 29 42 42 34 37 46 34 37 46 43 44 47 3 3 30 30 31 32 38 8 8 8 17 37 17 37 17 37 37 46 48 37 46 48 45 45 34 46 48 2 2 42 42 39 39 39 8 8 47.6801 165.2678 -74.6469 -70.7325 171.273 50.0897 -146.0774 -29.2089 93.6385 150.3488 -98.2816 33.9844 30.9098 142.2795 -85.4546 -89.7439 21.6258 153.8917 38.1767 14.1057 -21.0433 53.6035 -86.4453 158.6729 -67.9158 152.0354 37.1536 176.8604 36.8116 -78.0702 155.2525 -87.9845 -74.8628 41.9001 23.3635 140.1265 -117.1416 0.7063 110.014 113.1716 -128.9805 -19.6728 19.1691 137.017 -113.6753 59.9437 -60.5645 -146.3844 103.5368 -11.0455 -121.1243 85.9685 -24.1103 -162.5989 73.6991 -22.7962 -156.945 -42.804 65.6662 61.4991 -60.7083 174.8146 52.6073 -178.6577 63.0101 66.8868 -51.4455 112.517 0.3969 -0.9975 -113.1176 -33.5585 83.6331 -144.7907 -27.599 149.4061 -96.2108 -77.9134 36.4697 4.999 -107.1732 119.7505 7.5783 43.987 -71.5144 -22.1046 -113.2279 105.0018 90.356 -0.7673 -142.5376 -99.4753 104.3622 3.3579 -76.0707 42.268 30.9053 -91.0014 152.661 39.3363 -68.4451 -127.9321 -18.3938 95.2616 3.4759 119.07 155.0077 -89.3982 -93.1191 22.475 72.8212 -164.1103 -47.5481 -38.1938 84.8747 -158.5631 31.376 -90.0825 29.1859 -98.3236 129.1025 160.6355 25.2801 -29.6317 -150.1044 98.9567 -99.0909 6.9919 -128.5723 73.3892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0593623249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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3.392930 2.254353 3.898413 4.678241 3.283056 0.000000 4.186666 4.785995 5.370204 4.147591 3.119770 5.162747 4.647537 5.855596 6.673338 3.036114 3.568309 6.220759 3.161145 5.721067 6.210081 3.691056 3.405642 3.241246 3.086108 3.642875 6.829837 6.379278 6.859961 4.563300 4.942290 4.412763 3.242892 3.743093 2.562219 3.996468 4.706974 3.498400 0.981334 0.000000 2.661301 3.445828 3.842928 2.663182 1.743331 3.763492 5.305553 5.079168 5.988880 2.979647 3.115634 5.231038 3.488102 4.384528 4.785148 4.409061 4.097704 3.488934 3.121425 3.570649 5.573532 5.010261 5.627448 3.777510 3.898221 3.611541 2.836911 2.923210 2.217064 3.285674 3.978430 2.519044 0.985679 1.558986 0.000000 5.654371 6.589342 6.234170 6.014859 4.283550 6.317824 3.158647 4.727633 5.204602 3.768282 3.805091 5.475201 3.223185 6.419827 6.738455 2.624943 1.639456 4.764679 5.194926 4.696507 6.732970 6.531878 7.078294 4.213094 5.012513 3.652428 6.035642 6.320337 5.569703 2.816003 3.320571 3.210429 3.736495 3.227232 3.743666 0.000000 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7.025063 6.706355 0.000000 2.796557 1.797867 2.991238 3.995779 3.321571 5.314723 9.633560 4.606367 5.373903 7.416758 7.092148 4.029254 8.011529 5.915679 5.520818 8.834765 8.263984 4.642731 4.245535 4.018863 3.155088 3.009809 2.404290 6.872887 6.489808 6.399424 4.093735 3.303895 4.652604 5.445894 5.270840 4.608786 5.638405 5.937418 4.739337 7.219909 6.833402 6.540402 0.976644 0.000000 4.342104 3.317511 4.360281 5.550797 4.727615 6.815056 10.908502 5.124974 5.698771 8.881584 8.553115 4.526736 9.415213 7.360658 6.875106 10.122265 9.473183 5.328746 5.077526 4.630320 3.629628 3.851658 2.671150 8.279601 7.925135 7.724026 5.215355 4.524907 5.916295 6.584227 6.234431 5.846032 7.023639 7.203234 6.142455 8.276774 7.859740 7.620697 0.962237 1.558860 0.000000 3.602043 3.516923 4.069161 4.860212 2.758957 6.024302 7.788983 2.814043 3.539350 6.467184 6.239126 2.948002 6.701047 6.467189 6.258033 7.040758 6.256855 2.832334 3.103436 1.892066 3.537318 3.710062 3.222562 6.156218 6.215660 5.425008 4.152318 3.940706 4.520266 3.846017 3.536247 3.287701 4.700404 4.537474 3.892395 4.884250 4.445356 4.343542 2.809875 2.998926 3.565799 0.000000 3.611926 3.233425 3.934112 4.949796 3.143475 6.166462 8.665688 3.153885 3.831347 7.137145 6.862017 3.001875 7.463184 6.637548 6.325271 7.910148 7.157050 3.403992 3.509659 2.495694 3.165348 3.419834 2.617179 6.693898 6.624676 5.993030 4.332379 3.954948 4.834733 4.513667 4.145442 3.892446 5.325482 5.271243 4.465340 5.821281 5.398786 5.231070 1.899128 2.267010 2.611807 0.974022 0.000000 3.961768 4.130783 4.160684 5.240178 3.050083 6.137310 7.595490 1.894864 2.574317 6.531367 6.191832 2.197566 6.694123 6.440596 6.171984 6.932859 6.091349 3.579667 3.955184 2.653285 3.180901 3.485095 3.080567 5.940444 6.056222 5.112666 5.003993 4.776155 5.264776 3.403682 2.890526 3.059031 5.091496 4.919010 4.272831 4.632316 4.361662 4.007892 3.252997 3.561190 4.056203 0.976725 1.562957 0.000000 5.336405 5.746861 6.422416 5.651207 4.042964 6.707283 4.926522 5.740224 6.401877 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2.956807 3.058942 2.084781 3.266156 3.406530 2.333001 4.348590 3.987227 3.712019 3.239988 2.893644 4.119806 1.785549 2.223669 2.193949 3.905348 4.833591 0.000000 5.024877 5.211599 6.141199 5.504233 3.787214 6.762483 5.856548 5.465819 6.146349 5.069132 5.445931 5.978866 4.987023 7.317119 7.593015 4.989578 4.371185 1.627628 2.132301 2.171571 6.805093 6.646057 6.663241 6.164652 6.573457 5.718304 3.480770 4.096529 3.374224 4.598741 4.938613 4.182078 3.030729 2.196188 3.056904 3.477566 2.527887 3.694658 6.009463 5.765691 6.653231 3.645981 4.456195 4.102403 1.002703 1.580583 3.455854 0.000000 4.205346 5.252401 5.114717 3.681806 3.480022 3.957178 3.784437 6.302588 7.125907 1.025923 1.688539 6.556595 1.645278 4.335764 5.039759 2.946550 3.079221 5.184774 4.920991 5.389191 7.032310 6.385150 7.285820 2.976478 3.369315 3.232005 4.542061 4.738854 3.677766 3.762423 4.699620 3.416026 1.544547 2.102087 2.058593 3.605037 3.532317 3.491327 7.288568 6.670156 8.121804 5.736749 6.394458 5.920524 3.680129 4.279639 4.208470 4.218469 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:1.3917,.8667,-1.131;2.4343,.0582,-1.7176;2.0248,1.8966,-.3721;.639,1.4639,-2.1549;.5306,.0411,-.319;.0549,3.1637,-1.6142;-5.6265,.2919,1.2062;1.5013,-.061,3.2992;1.6614,-.1262,4.2458;-3.4318,1.1671,-.9866;-2.8939,1.8601,-.4019;2.2413,.4799,2.9138;-4.1224,.7314,-.3792;-.1764,3.8782,-.9977;.6466,4.0366,-.5218;-4.9358,-.0884,.6565;-4.2469,-.4962,1.2558;.3509,-3.6146,-.4714;.5585,-3.1784,-1.3244;.925,-3.1858,.1862;3.4062,1.2195,1.9422;2.947,1.6806,1.2207;3.951,.5655,1.4738;-2.1608,2.7453,.469;-1.465,3.2524,-.0143;-1.7004,2.2297,1.1615;.6748,-2.0915,-2.8043;1.3467,-1.4017,-2.7103;-.1632,-1.6108,-2.8658;-.834,.7819,1.9033;-.1734,.6474,2.6065;-.3336,.5838,1.0785;-1.7738,-.7001,-1.5778;-2.042,-1.5286,-1.1256;-.9272,-.439,-1.1457;-2.9054,-1.125,1.9577;-2.582,-1.8532,1.3949;-2.1707,-.4819,2.0205;4.2505,-.834,.118;3.7883,-.5005,-.6751;5.0909,-1.1975,-.1777;1.8577,-1.8655,1.1696;2.7973,-1.7256,.9548;1.7131,-1.4711,2.0513;-2.1515,-2.9711,-.0382;-2.7461,-3.7091,-.2046;1.0137,-.6893,.1244;-1.2164,-3.3149,-.1506;-2.7877,.4296,-1.2927; 0.2538049 0.1835619 0.1636199 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= 614 614 614 614 614 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= 6.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 49 MxSgA2= 49. 1 6.96834089e-01 -6.44496750e-01 1.53992519e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000683917 0.001247170 0.003479886 0.005978741 0.005408157 0.002376585 -0.003422714 0.003404537 -0.008110392 -0.003499565 -0.007645554 0.002048535 -0.003046747 0.000417491 0.002695277 0.005105516 0.000706475 0.002626877 -0.003539908 0.000200219 0.000490149 -0.001236219 -0.002468445 0.003475545 -0.001631268 0.002780199 -0.001182921 -0.000617750 -0.001757007 0.001472128 0.000189993 -0.000097792 0.001986477 0.000725349 0.000525914 -0.002118807 0.002121281 -0.001624771 -0.001293062 -0.003330385 -0.001216934 0.000825994 0.001451656 0.001364597 -0.003782104 -0.000139686 -0.000607931 0.001465415 -0.000711736 0.000723143 -0.000423570 0.000054519 0.001142128 0.001707133 0.002102300 -0.001570650 -0.000424491 0.000483906 0.001415327 -0.003515901 -0.001709979 0.001852762 -0.000716522 0.000195206 -0.005568434 0.000614693 0.003896004 0.000658353 0.001297024 -0.001665373 -0.000867577 -0.000658008 0.000015937 -0.000483570 -0.001296520 0.000484747 0.002366457 -0.000655929 0.000501374 0.003539690 0.003085743 0.001624556 -0.001221588 -0.005544288 -0.003548525 -0.003168772 0.000330820 -0.004268695 -0.000841769 0.001345513 0.000848011 0.002587615 -0.001364607 0.004224174 -0.001177231 -0.000187854 0.001486876 -0.001969773 0.002061773 -0.000019923 0.000897265 0.000121730 0.002197545 0.001461030 -0.003283181 -0.002134388 0.000556059 0.000705963 0.003010898 0.000694180 0.001209748 0.001580032 -0.000135492 -0.002995243 -0.004640172 0.002496270 -0.000609515 0.000565979 -0.005669677 0.001227154 0.003194316 0.001016642 -0.000487417 -0.000472751 -0.001515453 0.003170439 0.002252789 0.001161091 -0.001943489 -0.001028581 0.001252093 -0.000894484 -0.002472820 -0.000843522 -0.001477776 -0.000623726 0.000800158 0.003323744 0.000815078 -0.000677551 -0.000697740 0.000310258 0.000543582 0.000958453 -0.000972215 -0.000089109 -0.000438975 0.008110392 0.002342685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88015017879 -1471.88015079207 -0.000000613278 -1471.88015077320 0.000000018864 -1471.88015081198 -0.000000038779 -1471.88015081210 -0.000000000121 -1471.88015081223 -0.000000000124 -1471.88015081 6 1.467283983426e+03 -7.770890528825e+03 2.689629805867e+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) PT50439.500S Fri Jul 19 00:50:48 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.102349 -0.409050 -0.487094 -0.430552 -1.096987 0.296206 0.278413 -0.767963 0.311387 -0.647857 0.466076 0.403805 0.461861 -0.584337 0.272337 -0.681359 0.390215 -0.670479 0.373695 0.359498 -0.534972 0.272751 0.309875 -0.695471 0.450434 0.317179 -0.527874 0.263643 0.282373 -0.736589 0.380715 0.385459 -0.736834 0.396709 0.384840 -0.595401 0.335213 0.332755 -0.665337 0.289632 0.324676 -0.771116 0.376672 0.378045 -0.812893 0.293549 0.457133 0.452869 0.451805 -0.00000 -24.66352 -24.65514 -24.65255 -19.18164 -19.17230 -19.15552 -19.15069 -19.14503 -19.14497 -19.14057 -19.14034 -19.13881 -19.13863 -19.13798 -19.13208 -19.13158 -19.12241 -19.12162 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1.04602 1.05208 1.05364 1.05862 1.06823 1.07498 1.07817 1.08371 1.08570 1.09208 1.09404 1.09861 1.10043 1.11464 1.12005 1.12859 1.14314 1.15714 1.15869 1.16618 1.18379 1.18888 1.21274 1.22717 1.24461 1.25568 1.25848 1.26268 1.26844 1.27381 1.27664 1.29414 1.29484 1.30308 1.30892 1.31600 1.31867 1.32702 1.33865 1.34602 1.34872 1.35379 1.35748 1.36175 1.36850 1.37390 1.37677 1.38551 1.38961 1.39487 1.40682 1.41475 1.42017 1.42197 1.43210 1.43850 1.45082 1.45288 1.46347 1.47078 1.47397 1.47988 1.48641 1.49053 1.50057 1.50396 1.51604 1.52065 1.52267 1.53398 1.53410 1.54214 1.55057 1.56254 1.56613 1.57166 1.57658 1.59443 1.60258 1.60341 1.61544 1.62139 1.63581 1.64518 1.64995 1.65554 1.67156 1.67555 1.68634 1.69495 1.70546 1.71306 1.71939 1.73576 1.74518 1.75164 1.75736 1.76862 1.77328 1.78250 1.79353 1.79786 1.80945 1.80998 1.82617 1.83725 1.83876 1.85730 1.87945 1.90464 1.99171 2.01105 2.01482 2.02658 2.02957 2.04005 2.05448 2.08148 2.12324 2.14991 2.16142 2.19267 2.19695 2.20434 2.21056 2.21809 2.23686 2.24440 2.25110 2.26223 2.26971 2.27820 2.29621 2.30334 2.31205 2.32863 2.34049 2.35405 2.36255 2.37093 2.38903 2.39946 2.41717 2.42869 2.43376 2.47280 2.48753 2.49577 2.50611 2.51601 2.55758 2.58287 2.60256 2.61948 2.63723 2.65001 2.65929 2.66971 2.67205 2.69726 2.70578 2.71162 2.72598 2.73811 2.74720 2.76266 2.76548 2.77897 2.79707 2.80629 2.81738 2.83569 2.84171 2.86400 2.89967 2.92477 2.97267 3.04457 3.06192 3.06910 3.07967 3.08561 3.09578 3.10313 3.10657 3.11034 3.11378 3.11755 3.11975 3.12657 3.13082 3.13310 3.14037 3.14801 3.15083 3.15428 3.16464 3.16704 3.17041 3.17423 3.18683 3.19598 3.21201 3.22322 3.22785 3.24259 3.28110 3.28754 3.29164 3.29807 3.30161 3.30457 3.31778 3.31985 3.33078 3.33760 3.34071 3.34721 3.34801 3.36595 3.37045 3.56113 3.56523 3.65389 3.67676 3.68387 3.68918 3.69301 3.71099 3.71398 3.71999 3.73215 3.74643 3.75709 3.77833 3.78188 3.78681 3.80813 3.81612 3.82506 3.83768 3.84803 3.85278 3.86925 3.89073 3.89340 3.89608 3.89960 3.90295 3.91324 3.91597 3.91633 3.92294 3.92554 3.92667 3.94019 3.95141 3.95663 3.97282 3.99570 4.00621 4.08450 4.21706 4.22928 4.37937 4.65372 4.66377 4.95385 4.97084 4.97374 4.99726 5.00081 5.00884 5.01440 5.02401 5.02794 5.05480 5.07533 5.08371 5.11851 5.15589 5.25952 5.32274 5.36225 5.37853 5.38193 5.38722 5.40658 5.41097 5.42433 5.43614 5.44628 5.45735 5.46674 5.49421 5.53090 5.60872 5.61732 5.62338 5.63208 5.65067 5.65556 5.66328 5.66949 5.67337 5.68673 5.69902 5.72526 5.73158 5.75356 5.77775 5.79943 6.37472 6.38596 6.40994 6.45313 6.45782 6.51134 6.55430 6.64619 6.68581 14.58749 49.85029 49.87480 49.87871 49.89153 49.89353 49.90084 49.91189 49.92058 49.92421 49.93636 49.94277 49.94653 49.95557 49.96945 49.99674 66.84357 66.84743 66.87691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.006913 -0.395982 -0.477228 -0.408450 -1.017216 0.288062 0.288729 -0.752059 0.312555 -0.612343 0.462246 0.392036 0.451161 -0.576979 0.274380 -0.682624 0.373854 -0.667364 0.363959 0.357832 -0.544029 0.270562 0.312251 -0.682080 0.432179 0.316991 -0.534767 0.263292 0.282057 -0.745550 0.382032 0.386195 -0.741383 0.397414 0.383470 -0.607223 0.338416 0.342104 -0.665774 0.286376 0.327276 -0.759579 0.368252 0.363883 -0.792593 0.300507 0.462017 0.430816 0.445408 -0.00000 6.92394747e-01 -6.00851962e-01 1.54472220e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7599 -1.5272 3.9263 4.5657 -96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841 22.1259 -16.6279 -5.4980 -0.6147 0.9662 1.2841 40.3082 -3.5459 76.2765 -7.1520 -50.6962 8.1009 20.6349 6.6195 15.3315 -23.3819 -3270.3138 -2921.6639 -1701.5433 -297.5141 -309.4793 298.2941 10.6245 131.7578 -51.0459 -1110.5326 -1047.5937 -862.8780 28.9084 17.5925 -34.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8801508 6.772E-9 1.399E-5 7.2606168,-5.7191542,-1.5414626,3.7141564,-10.1607462,-7.795559 C01[X(B1F3H30O15)] -0.1357561 1.7120557 -0.5263419 0.000009594 -0.000021245 -0.000034364 -0.000014399 -0.000017691 -0.000006928 0.000001917 -0.000024612 0.000016714 -0.000003653 0.000010828 0.000015201 -0.000006539 -0.000005185 0.000021646 0.000019183 0.000037120 -0.000023336 0.000002415 0.000015067 0.000007282 0.000023791 0.000019747 -0.000029308 -0.000001143 -0.000007002 0.000011726 -0.000000139 0.000015136 -0.000002161 -0.000005073 -0.000001117 0.000011410 -0.000017115 -0.000003018 0.000013616 0.000011692 -0.000004760 0.000004022 -0.000006674 -0.000005265 0.000014706 0.000001743 -0.000010645 0.000001122 -0.000002236 -0.000020427 -0.000018366 -0.000001958 0.000006499 -0.000008642 0.000014595 -0.000000361 -0.000015925 0.000010046 -0.000022784 0.000008386 -0.000008479 0.000030756 -0.000002264 -0.000016905 -0.000012123 0.000007760 0.000026421 0.000031078 0.000008828 -0.000002827 -0.000005055 -0.000014011 0.000022661 -0.000013347 0.000026695 -0.000017477 0.000009855 -0.000011012 0.000007825 0.000009486 -0.000020745 -0.000011969 -0.000005280 0.000000804 0.000000055 0.000010655 0.000003517 0.000002691 0.000004864 0.000001130 0.000003948 -0.000016107 -0.000006435 -0.000012951 -0.000002235 -0.000003097 0.000001118 0.000006275 -0.000004027 -0.000013274 -0.000002850 -0.000023777 0.000009861 0.000020171 0.000005463 0.000013752 0.000000435 0.000018194 -0.000008882 -0.000008179 0.000016103 0.000020460 0.000009047 -0.000018126 0.000000854 0.000004981 0.000002298 0.000034019 -0.000006437 -0.000004068 -0.000020157 0.000022712 -0.000002568 -0.000002670 0.000000205 0.000004928 0.000008243 0.000011678 -0.000018108 -0.000008414 -0.000014215 0.000020650 -0.000013172 -0.000015896 0.000024003 -0.000001317 -0.000011201 0.000024378 -0.000003505 0.000000983 -0.000008891 -0.000010405 0.000008445 -0.000001395 -0.000022615 -0.000015783 -0.000011973 -0.000012937 -0.000013202 -0.000001056 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:1.3916,-.9329,-.9796;2.7733,-.5784,-.7561;1.1377,-.8036,-2.3783;1.193,-2.273,-.6108;.5343,-.0834,-.1884;-.0876,-3.0642,-1.7321;-5.139,-.8961,2.5413;-.6928,2.9514,-2.0127;-1.0743,3.7411,-2.4086;-2.5025,-2.413,1.4744;-2.6281,-2.2384,.4423;-.0769,2.5552,-2.6853;-3.2363,-1.9007,1.9588;-.8308,-3.1032,-2.3566;-.5096,-2.6047,-3.1163;-4.1827,-.8745,2.6353;-3.8568,.0174,2.3218;1.6202,1.9506,2.6582;2.1176,1.1144,2.5383;1.5644,2.349,1.7727;1.1301,1.7274,-3.5256;1.0325,.7796,-3.3356;2.0141,1.9316,-3.1781;-2.822,-1.9097,-.9483;-2.1752,-2.3713,-1.5345;-2.6903,-.9503,-1.0881;2.6896,-.6061,2.2256;2.9405,-.7552,1.3032;1.9274,-1.1854,2.3692;-1.9822,.7252,-.7904;-1.821,1.5216,-1.3277;-1.0769,.377,-.62;-.3134,-1.2456,2.13;-.5129,-.4889,2.7222;.0184,-.8344,1.2979;-3.0155,1.309,1.7633;-2.2267,1.423,2.3258;-2.6843,1.1829,.8514;3.4338,1.853,-1.8125;3.4134,.9278,-1.5003;4.3594,2.097,-1.9103;1.3264,2.5577,-.0927;2.1267,2.5878,-.6471;.6026,2.9338,-.63;-.751,1.1556,3.4391;-.8871,1.3026,4.3802;.8887,.8266,-.0901;.1399,1.5517,3.2048;-1.6059,-2.0091,1.7666; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF34 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:1.3916,-.9328,-.9796;2.7733,-.5784,-.7561;1.1377,-.8036,-2.3783;1.193,-2.273,-.6108;.5343,-.0834,-.1884;-.0876,-3.0642,-1.7321;-5.139,-.8961,2.5413;-.6928,2.9514,-2.0127;-1.0743,3.7411,-2.4086;-2.5025,-2.4131,1.4744;-2.6281,-2.2384,.4423;-.0769,2.5552,-2.6853;-3.2363,-1.9007,1.9588;-.8308,-3.1032,-2.3566;-.5096,-2.6047,-3.1163;-4.1827,-.8745,2.6353;-3.8568,.0174,2.3218;1.6202,1.9506,2.6582;2.1176,1.1144,2.5383;1.5644,2.349,1.7727;1.1301,1.7274,-3.5256;1.0325,.7796,-3.3356;2.0141,1.9316,-3.1781;-2.822,-1.9097,-.9483;-2.1752,-2.3712,-1.5345;-2.6903,-.9503,-1.0881;2.6896,-.6061,2.2256;2.9405,-.7552,1.3032;1.9274,-1.1854,2.3692;-1.9822,.7252,-.7904;-1.821,1.5216,-1.3277;-1.0769,.377,-.62;-.3134,-1.2455,2.13;-.5129,-.4889,2.7222;.0184,-.8344,1.2979;-3.0155,1.309,1.7633;-2.2267,1.423,2.3258;-2.6843,1.1829,.8514;3.4338,1.853,-1.8125;3.4134,.9278,-1.5003;4.3594,2.097,-1.9103;1.3264,2.5577,-.0927;2.1267,2.5878,-.6471;.6026,2.9338,-.63;-.751,1.1556,3.4391;-.8871,1.3026,4.3802;.8887,.8266,-.0901;.1399,1.5517,3.2048;-1.6059,-2.0091,1.7666; Optimization 15-agua-BF3/ CONF34 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/CONF34/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 3 4 5 5 5 6 7 8 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 24 24 26 27 27 30 30 30 33 33 33 34 36 36 37 39 39 39 42 42 42 45 45 2 3 4 5 40 22 6 32 35 47 14 16 9 12 31 44 11 13 49 24 21 16 15 25 17 36 19 20 48 27 42 22 23 25 26 30 28 29 31 32 38 34 35 49 45 37 38 45 40 41 43 43 44 47 46 48 1.4438 1.4274 1.4041 1.4431 1.7979 1.8531 1.877 1.7304 1.7433 0.9815 0.9716 0.9611 0.9622 0.9943 1.9458 1.8949 1.0543 1.0176 1.0259 1.442 1.6877 1.5513 0.9637 1.7376 1.0 1.6395 0.9803 0.9725 1.6276 1.8398 1.8921 0.9716 0.9716 0.9874 0.9784 1.8432 0.9675 0.9681 0.9741 0.9848 1.8433 0.9813 0.9857 1.5445 1.8097 0.9755 0.9784 1.8678 0.9766 0.9622 1.8991 0.974 0.9767 1.7855 0.9622 1.0027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 32 32 35 4 9 9 9 12 12 31 11 11 13 6 6 15 7 7 13 19 19 20 18 12 12 22 3 11 11 25 24 19 19 28 26 26 26 31 31 32 8 34 34 35 17 17 37 36 40 40 41 2 20 20 20 43 43 44 39 8 34 34 34 37 37 46 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 26 27 27 27 30 30 30 30 30 30 31 33 33 33 36 36 36 37 39 39 39 40 42 42 42 42 42 42 43 44 45 45 45 45 45 45 3 4 5 4 5 5 40 22 6 32 35 47 35 47 47 14 12 31 44 31 44 44 13 49 49 15 25 25 13 17 17 20 48 48 42 22 23 23 21 25 26 26 30 28 29 29 31 32 38 32 38 38 30 35 49 49 37 38 38 45 41 43 43 39 43 44 47 44 47 47 42 42 37 46 48 46 48 48 107.4414 109.2061 109.8224 108.5796 112.2282 109.4986 118.8338 126.4152 109.9934 124.9601 112.9343 112.7161 92.9657 96.5712 114.8902 157.3441 107.1174 121.2005 125.3694 107.7286 93.8071 97.6238 107.2601 108.5229 107.2391 103.3541 105.712 114.3892 123.3302 108.2818 104.7413 105.4957 107.0643 110.7315 161.8104 108.0191 111.6917 103.0902 158.2417 112.2028 110.0671 106.5814 156.9253 112.7616 106.8374 104.6768 135.864 93.4274 102.901 103.4337 110.5621 106.487 152.9782 104.8515 110.6716 106.8109 108.0937 112.944 106.1868 164.9776 107.0252 98.9767 128.7763 158.9677 117.4637 132.6894 85.5542 106.4914 103.4289 101.0954 154.5288 155.7285 89.8821 123.0167 98.6017 116.7015 120.4095 107.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 8 10 16 18 14 5 33 5 30 5 18 10 10 8 10 16 18 14 5 33 5 30 5 18 10 11 12 13 17 19 25 32 34 35 38 47 48 49 11 12 13 17 19 25 32 34 35 38 47 48 49 24 21 16 36 27 24 30 45 33 36 42 45 33 24 21 16 36 27 24 30 45 33 36 42 45 33 1 4 8 4 5 5 8 7 11 10 17 1 6 1 4 8 4 5 5 8 7 11 10 17 1 6 -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 -2 180.0145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4747 169.707 168.2336 170.5352 171.0746 177.5328 184.334 178.1959 172.7214 176.8744 170.0956 179.8461 183.8948 187.6809 184.7363 183.9811 188.4796 184.65 186.4222 194.285 181.7824 177.6468 189.3515 176.3963 173.2313 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 D131 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 4 4 9 9 31 31 44 44 9 12 44 9 12 31 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 20 20 48 48 19 48 19 19 19 20 20 20 18 18 18 12 23 11 25 24 24 24 26 32 38 26 26 31 31 32 32 35 35 35 49 49 49 17 38 36 36 36 41 43 40 41 20 44 47 20 43 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 37 37 37 39 39 39 39 42 42 42 42 42 42 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 40 22 6 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 14 14 21 21 21 21 21 21 31 31 31 44 44 44 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 27 27 27 27 20 20 45 45 45 45 45 45 42 42 42 22 22 26 26 30 30 30 31 31 31 36 36 36 36 36 36 45 45 45 45 45 45 37 37 45 45 45 40 40 43 43 43 43 43 44 44 44 40 40 40 22 22 22 6 6 6 32 35 47 32 35 47 32 35 47 39 21 14 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 15 25 22 23 22 23 22 23 30 30 30 42 42 42 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 37 38 28 29 28 29 42 42 34 37 46 34 37 46 43 44 47 3 3 30 30 31 32 38 8 8 8 17 37 17 37 17 37 37 46 48 37 46 48 45 45 34 46 48 2 2 42 42 39 39 39 8 8 8 47.6801 165.2678 -74.6469 -70.7325 171.273 50.0897 -146.0774 -29.2089 93.6385 150.3488 -98.2816 33.9844 30.9098 142.2795 -85.4546 -89.7439 21.6258 153.8917 38.1767 14.1057 -21.0433 53.6035 -86.4453 158.6729 -67.9158 152.0354 37.1536 176.8604 36.8116 -78.0702 155.2525 -87.9845 -74.8628 41.9001 23.3635 140.1265 -117.1416 0.7063 110.014 113.1716 -128.9805 -19.6728 19.1691 137.017 -113.6753 59.9437 -60.5645 -146.3844 103.5368 -11.0455 -121.1243 85.9685 -24.1103 -162.5989 73.6991 -22.7962 -156.945 -42.804 65.6662 61.4991 -60.7083 174.8146 52.6073 -178.6577 63.0101 66.8868 -51.4455 112.517 0.3969 -0.9975 -113.1176 -33.5585 83.6331 -144.7907 -27.599 149.4061 -96.2108 -77.9134 36.4697 4.999 -107.1732 119.7505 7.5783 43.987 -71.5144 -22.1046 -113.2279 105.0018 90.356 -0.7673 -142.5376 -99.4753 104.3622 3.3579 -76.0707 42.268 30.9053 -91.0014 152.661 39.3363 -68.4451 -127.9321 -18.3938 95.2616 3.4759 119.07 155.0077 -89.3982 -93.1191 22.475 72.8212 -164.1103 -47.5481 -38.1938 84.8747 -158.5631 31.376 -90.0825 29.1859 -98.3236 129.1025 160.6355 25.2801 -29.6317 -150.1044 98.9567 -99.0909 6.9919 -128.5723 73.3892 -34.3613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00033 0.00040 0.00053 0.00067 0.00072 0.00079 0.00085 0.00117 0.00137 0.00146 0.00206 0.00236 0.00257 0.00303 0.00306 0.00352 0.00371 0.00403 0.00431 0.00476 0.00486 0.00499 0.00518 0.00543 0.00575 0.00602 0.00637 0.00666 0.00702 0.00718 0.00744 0.00758 0.00848 0.00871 0.00893 0.00918 0.00947 0.00998 0.01035 0.01076 0.01092 0.01123 0.01125 0.01173 0.01229 0.01248 0.01261 0.01296 0.01361 0.01371 0.01443 0.01448 0.01485 0.01549 0.01621 0.01655 0.01669 0.01729 0.01796 0.01807 0.01883 0.01962 0.01989 0.02033 0.02168 0.02215 0.02242 0.02337 0.02375 0.02445 0.02499 0.02561 0.02638 0.02797 0.02813 0.02860 0.02998 0.03175 0.03248 0.03428 0.03691 0.03900 0.04144 0.04264 0.04385 0.04730 0.04880 0.04943 0.05196 0.05282 0.05463 0.05781 0.05933 0.05966 0.06170 0.06465 0.06643 0.06744 0.06958 0.07786 0.08949 0.09339 0.09407 0.14004 0.17720 0.21111 0.22479 0.24347 0.26636 0.31032 0.32812 0.34262 0.34351 0.36397 0.36999 0.38596 0.39633 0.41351 0.42057 0.43521 0.43845 0.44619 0.44886 0.45781 0.45972 0.47021 0.47461 0.48123 0.48498 0.49088 0.49285 0.49599 0.50239 0.51221 0.51647 0.53525 0.53932 0.53940 0.54042 0.54309 Angle between quadratic step and forces= 79.70 degrees. 1 2 3 0.00762257 0.00044936 0.00000081 0.00037298 0.00010920 0.00010919 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 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 D131 2.72844 2.69735 2.65333 2.72710 3.39748 3.50194 3.54699 3.26995 3.29442 1.85478 1.83600 1.81631 1.81831 1.87892 3.67711 3.58077 1.99224 1.92307 1.93871 2.72508 3.18924 2.93153 1.82121 3.28362 1.88975 3.09812 1.85258 1.83785 3.07577 3.47678 3.57549 1.83596 1.83600 1.86589 1.84898 3.48306 1.82825 1.82940 1.84087 1.86102 3.48339 1.85445 1.86266 2.91877 3.41985 1.84339 1.84884 3.52968 1.84559 1.81836 3.58883 1.84063 1.84574 3.37420 1.81836 1.89483 1.87521 1.90601 1.91676 1.89507 1.95875 1.91111 2.07404 2.20636 1.91975 2.18097 1.97108 1.96727 1.62256 1.68549 2.00521 2.74617 1.86955 2.11535 2.18811 1.88022 1.63724 1.70386 1.87204 1.89408 1.87167 1.80387 1.84502 1.99647 2.15252 1.88987 1.82808 1.84125 1.86862 1.93263 2.82412 1.88529 1.94939 1.79926 2.76184 1.95831 1.92103 1.86020 2.73886 1.96806 1.86466 1.82696 2.37127 1.63062 1.79596 1.80526 1.92967 1.85855 2.66997 1.83000 1.93158 1.86420 1.88659 1.97124 1.85331 2.87940 1.86794 1.72747 2.24757 2.77451 2.05013 2.31587 1.49320 1.85863 1.80517 1.76445 2.69704 2.71798 1.56874 2.14705 1.72092 2.03683 2.10154 1.86900 3.14185 2.95789 2.96195 2.93623 2.97640 2.98582 3.09853 3.21724 3.11010 3.01456 3.08704 2.96873 3.13891 3.20957 3.27565 3.22426 3.21108 3.28959 3.22275 3.25368 3.39091 3.17270 3.10052 3.30481 3.07870 3.02346 0.83218 2.88447 -1.30283 -1.23452 2.98928 0.87423 -2.54953 -0.50979 1.63430 2.62408 -1.71534 0.59314 0.53948 2.48325 -1.49146 -1.56633 0.37744 2.68592 0.66631 0.24619 -0.36727 0.93556 -1.50875 2.76936 -1.18535 2.65352 0.64845 3.08680 0.64248 -1.36258 2.70967 -1.53562 -1.30660 0.73130 0.40777 2.44567 -2.04451 0.01233 1.92011 1.97522 -2.25113 -0.34336 0.33456 2.39140 -1.98401 1.04621 -1.05705 -2.55489 1.80706 -0.19278 -2.11402 1.50043 -0.42080 -2.83789 1.28629 -0.39787 -2.73921 -0.74707 1.14609 1.07336 -1.05956 3.05109 0.91817 -3.11816 1.09973 1.16739 -0.89789 1.96379 0.00693 -0.01741 -1.97428 -0.58571 1.45967 -2.52707 -0.48169 2.60763 -1.67920 -1.35984 0.63652 0.08725 -1.87053 2.09004 0.13227 0.76772 -1.24816 -0.38580 -1.97620 1.83263 1.57701 -0.01339 -2.48775 -1.73617 1.82146 0.05861 -1.32768 0.73771 0.53940 -1.58827 2.66444 0.68655 -1.19459 -2.23284 -0.32103 1.66263 0.06067 2.07816 2.70539 -1.56029 -1.62524 0.39226 1.27097 -2.86426 -0.82987 -0.66661 1.48134 -2.76745 0.54761 -1.57224 0.50939 -1.71607 2.25326 2.80362 0.44122 -0.51717 -2.61982 1.72712 -1.72946 0.12203 -2.24401 1.28088 -0.59972 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00169 0.00072 0.00018 0.00202 -0.00225 -0.02206 -0.00088 -0.00012 0.00003 0.00053 -0.00003 -0.00003 -0.00008 0.00309 -0.00067 -0.00005 -0.00015 -0.00018 -0.00020 0.00017 0.00024 -0.00057 -0.00197 0.00005 -0.00043 0.00008 0.00003 0.00003 -0.00084 -0.00063 0.00004 -0.00012 -0.00015 -0.00001 -0.00018 0.00006 0.00001 -0.00010 0.00007 0.00003 0.00005 0.00000 0.00057 -0.00100 0.00002 0.00002 -0.00026 -0.00005 -0.00001 -0.00017 -0.00001 0.00002 -0.00048 -0.00002 0.00000 0.00029 0.00004 -0.00019 -0.00041 0.00095 -0.00068 -0.00373 0.00297 -0.00147 -0.00249 0.00141 0.00001 0.00182 0.00005 -0.00102 0.03511 0.00015 -0.00020 -0.00034 -0.00025 0.00026 0.00044 0.00009 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7.788983 2.814043 3.539350 6.467184 6.239126 2.948002 6.701047 6.467189 6.258033 7.040758 6.256855 2.832334 3.103436 1.892066 3.537318 3.710062 3.222562 6.156218 6.215660 5.425008 4.152318 3.940706 4.520266 3.846017 3.536247 3.287701 4.700404 4.537474 3.892395 4.884250 4.445356 4.343542 2.809875 2.998926 3.565799 0.000000 3.611926 3.233425 3.934112 4.949796 3.143475 6.166462 8.665688 3.153885 3.831347 7.137145 6.862017 3.001875 7.463184 6.637548 6.325271 7.910148 7.157050 3.403992 3.509659 2.495694 3.165348 3.419834 2.617179 6.693898 6.624676 5.993030 4.332379 3.954948 4.834733 4.513667 4.145442 3.892446 5.325482 5.271243 4.465340 5.821281 5.398786 5.231070 1.899128 2.267010 2.611807 0.974022 0.000000 3.961768 4.130783 4.160684 5.240178 3.050083 6.137310 7.595490 1.894864 2.574317 6.531367 6.191832 2.197566 6.694123 6.440596 6.171984 6.932859 6.091349 3.579667 3.955184 2.653285 3.180901 3.485095 3.080567 5.940444 6.056222 5.112666 5.003993 4.776155 5.264776 3.403682 2.890526 3.059031 5.091496 4.919010 4.272831 4.632316 4.361662 4.007892 3.252997 3.561190 4.056203 0.976725 1.562957 0.000000 5.336405 5.746861 6.422416 5.651207 4.042964 6.707283 4.926522 5.740224 6.401877 4.434328 4.901373 6.318264 4.208216 7.192648 7.561150 4.067469 3.491398 2.619959 3.006937 3.092209 7.236808 7.015590 7.213528 5.738874 6.261269 5.356388 4.051351 4.673361 3.714682 4.426038 4.899096 4.145917 2.769597 1.809704 3.022701 2.821325 1.867829 3.230249 6.751086 6.464615 7.457706 4.330640 5.198891 4.642312 0.000000 6.238407 6.581636 7.362982 6.482477 4.981322 7.554379 5.127897 6.604971 7.215853 4.985975 5.574697 7.221217 4.652260 8.049842 8.462121 4.318098 3.835106 3.109903 3.529290 3.728735 8.170103 7.968207 8.120391 6.515874 7.080998 6.183008 4.591081 5.324774 4.260989 5.316791 5.787970 5.088727 3.447578 2.469533 3.858440 3.373219 2.455580 3.961937 7.571127 7.294857 8.229604 5.145990 6.000641 5.475541 0.962233 0.000000 2.034678 2.443245 2.820553 3.157748 0.981509 4.334444 6.798923 3.272939 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3.369315 3.232005 4.542061 4.738854 3.677766 3.762423 4.699620 3.416026 1.544547 2.102087 2.058593 3.605037 3.532317 3.491327 7.288568 6.670156 8.121804 5.736749 6.394458 5.920524 3.680129 4.279639 4.208470 4.218469 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:1.3917,.8667,-1.131;2.4343,.0582,-1.7176;2.0248,1.8966,-.3721;.639,1.4639,-2.1549;.5306,.0411,-.319;.0549,3.1637,-1.6142;-5.6265,.2919,1.2062;1.5013,-.061,3.2992;1.6614,-.1262,4.2458;-3.4318,1.1671,-.9866;-2.8939,1.8601,-.4019;2.2413,.4799,2.9138;-4.1224,.7314,-.3792;-.1764,3.8782,-.9977;.6466,4.0366,-.5218;-4.9358,-.0884,.6565;-4.2469,-.4962,1.2558;.3509,-3.6146,-.4714;.5585,-3.1784,-1.3244;.925,-3.1858,.1862;3.4062,1.2195,1.9422;2.947,1.6806,1.2207;3.951,.5655,1.4738;-2.1608,2.7453,.469;-1.465,3.2524,-.0143;-1.7004,2.2297,1.1615;.6748,-2.0915,-2.8043;1.3467,-1.4017,-2.7103;-.1632,-1.6108,-2.8658;-.834,.7819,1.9033;-.1734,.6474,2.6065;-.3336,.5838,1.0785;-1.7738,-.7001,-1.5778;-2.042,-1.5286,-1.1256;-.9272,-.439,-1.1457;-2.9054,-1.125,1.9577;-2.582,-1.8532,1.3949;-2.1707,-.4819,2.0205;4.2505,-.834,.118;3.7883,-.5005,-.6751;5.0909,-1.1975,-.1777;1.8577,-1.8655,1.1696;2.7973,-1.7256,.9548;1.7131,-1.4711,2.0513;-2.1515,-2.9711,-.0382;-2.7461,-3.7091,-.2046;1.0137,-.6893,.1244;-1.2164,-3.3149,-.1506;-2.7877,.4296,-1.2927; 0.2538049 0.1835619 0.1636199 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= 6.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88015081217 -1471.88015081 1 1.467283983197e+03 -7.770890521371e+03 2.689629798641e+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= 790000000 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 74.78% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 7.26D+01 1.03D+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= 4.02D+00 1.79D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.94D-02 1.85D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.44D-04 1.05D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.34D-07 2.92D-05. 93 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.04D-10 6.84D-07. 6 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.53D-13 3.14D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.53D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 837 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.721 -0.290 144.505 -1.807 0.255 139.235 181.543 -0.641 171.425 -0.781 0.301 172.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28854.100S Fri Jul 19 01:22:14 2024 -24.66352 -24.65514 -24.65255 -19.18164 -19.17230 -19.15552 -19.15069 -19.14503 -19.14497 -19.14057 -19.14034 -19.13881 -19.13863 -19.13798 -19.13208 -19.13158 -19.12241 -19.12162 -6.86855 -1.21171 -1.17104 -1.16588 -1.08895 -1.06216 -1.04996 -1.04243 -1.03823 -1.03739 -1.03573 -1.03208 -1.02730 -1.02573 -1.02267 -1.01767 -1.01229 -1.00699 -1.00398 -0.59563 -0.58855 -0.58605 -0.58543 -0.57310 -0.56352 -0.56111 -0.55976 -0.55929 -0.55633 -0.55188 -0.54752 -0.54413 -0.54191 -0.53816 -0.53744 -0.53162 -0.51451 -0.50723 -0.46812 -0.45903 -0.45500 -0.44892 -0.44716 -0.44236 -0.43465 -0.43247 -0.42172 -0.41659 -0.41583 -0.41267 -0.40937 -0.40258 -0.40151 -0.39379 -0.39080 -0.38761 -0.38373 -0.37901 -0.37110 -0.36592 -0.35432 -0.34891 -0.34530 -0.34513 -0.34321 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49.85029 49.87480 49.87871 49.89153 49.89353 49.90084 49.91189 49.92058 49.92421 49.93636 49.94277 49.94653 49.95557 49.96945 49.99674 66.84357 66.84743 66.87691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.006913 -0.395982 -0.477228 -0.408449 -1.017216 0.288062 0.288729 -0.752059 0.312555 -0.612343 0.462246 0.392036 0.451161 -0.576979 0.274380 -0.682624 0.373854 -0.667364 0.363959 0.357832 -0.544028 0.270562 0.312251 -0.682080 0.432179 0.316991 -0.534767 0.263292 0.282057 -0.745550 0.382032 0.386195 -0.741383 0.397414 0.383470 -0.607223 0.338416 0.342104 -0.665774 0.286376 0.327276 -0.759579 0.368252 0.363883 -0.792593 0.300507 0.462017 0.430816 0.445409 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.006913 -0.395982 -0.477228 -0.408449 -0.555200 -0.047468 0.746472 -0.014538 -0.020040 0.054427 0.038785 0.067089 0.010581 0.022677 0.039501 0.073297 -0.052122 -0.027445 -0.061270 0.00000 6.92394504e-01 -6.00852800e-01 1.54472202e+00 1.57721302e+02 -2.89617181e-01 1.44504623e+02 -1.80653371e+00 2.54913888e-01 1.39235129e+02 -5.2074 -0.5533 -0.0011 -0.0008 0.0006 3.9431 32.4102 34.7705 40.3060 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 32.4028 34.7531 40.3032 50.7435 52.9541 56.0300 60.5534 62.4727 67.0341 73.5830 78.3499 82.0630 86.3330 92.5616 95.9585 97.2986 106.7411 114.7736 133.4176 134.7953 141.6363 156.7429 165.0665 176.3622 178.7654 186.3289 187.7506 199.0320 201.4259 214.6798 217.0142 221.9342 229.4018 238.8340 252.2810 262.1100 272.2175 288.6883 290.9875 299.6713 300.7969 332.1983 335.8442 354.8628 358.6952 363.2728 365.0970 381.3633 393.2171 394.7331 399.4824 435.6866 458.4623 465.6679 481.8182 492.1092 502.4459 506.8587 517.2951 526.3039 536.0614 542.2855 566.5388 589.6288 595.1238 600.6207 611.2226 648.9320 653.3009 677.3808 686.7008 695.8990 706.9358 721.7241 736.0559 755.3001 781.2941 791.5499 800.3007 813.2167 836.9763 857.5958 877.5698 911.4572 935.5219 961.3108 973.3406 1004.2578 1021.6773 1026.8115 1044.3919 1092.5205 1115.1842 1117.1676 1330.0452 1437.8792 1636.2056 1648.5203 1649.8687 1660.6501 1661.9559 1667.4428 1684.3248 1688.7192 1702.9131 1714.5972 1716.0560 1729.1240 1732.7340 1792.6919 1807.1811 2235.3609 2678.2111 2901.8078 3080.8412 3157.5612 3245.4971 3378.0992 3389.4099 3405.0379 3487.1275 3507.9527 3525.8180 3539.2249 3572.9872 3585.7656 3602.1475 3628.6047 3654.7933 3670.5592 3686.1766 3696.1782 3709.0870 3734.6431 3741.6183 3815.8149 3862.2484 3873.6459 3874.6297 3881.3488 3887.6211 4.3641 5.3232 5.4250 6.5010 7.0301 5.9491 6.5089 7.0076 6.0021 6.9419 6.1765 6.3387 6.2453 6.3587 6.9816 6.8028 6.9284 6.5661 4.4031 5.7237 6.3031 5.9586 5.2263 5.8196 5.5331 5.8887 6.2407 5.2931 6.7287 3.8106 2.9492 3.8404 6.2623 6.5982 3.6906 5.2119 5.4218 1.6263 2.9597 1.9977 1.8328 3.8850 5.0632 3.6052 1.9972 1.3089 1.4637 2.5852 1.4072 1.7862 2.1706 1.2876 1.1452 1.0745 1.0646 1.1403 1.6321 4.2807 2.6959 2.1324 1.2379 1.2047 1.0585 1.0742 1.0793 1.0665 1.0813 1.0582 1.0871 1.0723 1.0929 1.0550 1.0902 1.0964 1.3202 2.6492 1.1070 1.0541 1.0446 1.0743 1.0591 1.0876 1.0906 1.4218 1.0897 1.0815 2.1528 1.2410 1.2251 2.0685 1.1212 5.6558 1.0495 1.0803 1.1930 1.0811 1.0790 1.0721 1.0723 1.0724 1.0764 1.0801 1.0739 1.0710 1.0687 1.0671 1.0715 1.0687 1.0658 1.0383 1.0351 1.1252 1.1028 1.0423 1.0695 1.0679 1.0668 1.0697 1.0646 1.0675 1.0562 1.0712 1.0623 1.0600 1.0651 1.0518 1.0619 1.0750 1.0751 1.0662 1.0636 1.0527 1.0564 1.0800 1.0471 1.0821 1.0704 1.0658 1.0664 1.0701 1.0664 0.0027 0.0038 0.0052 0.0099 0.0116 0.0110 0.0141 0.0161 0.0159 0.0221 0.0223 0.0252 0.0274 0.0321 0.0379 0.0379 0.0465 0.0510 0.0462 0.0613 0.0745 0.0863 0.0839 0.1066 0.1042 0.1205 0.1296 0.1235 0.1608 0.1035 0.0818 0.1114 0.1942 0.2218 0.1384 0.2110 0.2367 0.0799 0.1477 0.1057 0.0977 0.2526 0.3365 0.2675 0.1514 0.1018 0.1150 0.2215 0.1282 0.1640 0.2041 0.1440 0.1418 0.1373 0.1456 0.1627 0.2428 0.6480 0.4250 0.3480 0.2096 0.2087 0.2002 0.2200 0.2252 0.2267 0.2380 0.2625 0.2734 0.2899 0.3036 0.3010 0.3210 0.3365 0.4214 0.8904 0.3981 0.3891 0.3942 0.4186 0.4371 0.4713 0.4949 0.6959 0.5619 0.5889 1.2017 0.7374 0.7534 1.2850 0.7205 3.9774 0.7690 0.7944 1.2435 1.3169 1.7019 1.7166 1.7198 1.7425 1.7517 1.7693 1.7950 1.7994 1.8259 1.8484 1.8590 1.8825 1.8853 1.9660 1.9918 3.3127 4.6606 5.1712 5.9810 6.2733 6.6208 7.1924 7.2060 7.2923 7.5671 7.7669 7.7808 7.8230 8.0110 7.9683 8.1178 8.3391 8.4611 8.4633 8.5151 8.4738 8.5625 8.8752 8.6368 9.2827 9.4074 9.4222 9.4326 9.4980 9.4964 7.0957 3.3990 5.0160 1.8057 0.7156 2.7151 3.2693 1.7702 1.8606 0.3456 1.9453 0.6143 1.3096 1.0282 0.5490 1.6376 0.8610 0.7184 5.2691 1.8930 7.2456 4.4288 3.5519 19.8219 2.2153 2.7118 9.6538 20.2363 19.7371 23.2707 24.0470 23.7113 30.4336 36.2337 1.2421 5.3311 13.3606 27.1110 45.2695 13.7383 79.2539 61.8854 23.1790 91.0481 27.7313 60.6121 42.3126 48.3604 12.8588 52.0577 82.1557 42.2771 20.3728 12.5466 108.7450 154.4505 48.9550 11.6260 24.1573 14.0897 106.5601 45.4375 33.5288 51.4331 104.1499 42.6397 153.0972 168.9865 69.9217 65.8713 62.1209 34.5001 356.0923 87.5598 153.8056 15.8892 103.3708 198.9860 144.6747 108.2464 138.0824 66.3243 50.6954 360.4702 7.4368 131.1858 167.9773 83.3180 232.3984 288.0236 31.4917 400.7470 131.5938 188.5087 160.5367 335.3986 110.7881 107.1390 74.1372 8.6497 175.9211 83.6423 47.0228 9.7622 62.6235 40.0711 72.4475 47.5949 21.3637 16.7042 8.2547 2550.7529 1985.6119 1029.2633 1355.7883 1354.9042 751.7389 400.1647 684.2416 1230.9876 88.3003 409.8703 642.0579 819.0760 543.0919 249.6799 623.3648 978.7786 424.4424 166.4493 130.5831 543.3140 334.3312 480.7387 157.4746 220.0217 77.1496 65.3054 65.8787 108.8523 78.2008 -0.06 -0.02 -0.02 -0.02 0.02 -0.00 -0.10 0.04 -0.05 -0.10 -0.08 -0.03 -0.01 -0.03 0.02 -0.10 0.07 -0.05 -0.04 0.10 -0.13 0.05 0.01 -0.01 0.07 0.03 -0.01 0.08 0.04 -0.04 0.08 0.01 -0.01 0.01 0.04 -0.03 0.03 0.06 -0.08 0.20 -0.05 0.21 0.27 -0.63 0.27 -0.03 0.08 -0.11 -0.06 0.06 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF34/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/ CONF34 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:1.3917,.8667,-1.131;2.4343,.0582,-1.7176;2.0248,1.8966,-.3721;.639,1.4639,-2.1549;.5306,.0411,-.319;.0549,3.1637,-1.6142;-5.6265,.2919,1.2062;1.5013,-.061,3.2992;1.6614,-.1262,4.2458;-3.4318,1.1671,-.9866;-2.8939,1.8601,-.4019;2.2413,.4799,2.9138;-4.1224,.7314,-.3792;-.1764,3.8782,-.9977;.6466,4.0366,-.5218;-4.9358,-.0884,.6565;-4.2469,-.4962,1.2558;.3509,-3.6146,-.4714;.5585,-3.1784,-1.3244;.925,-3.1858,.1862;3.4062,1.2195,1.9422;2.947,1.6806,1.2207;3.951,.5655,1.4738;-2.1608,2.7453,.469;-1.465,3.2524,-.0143;-1.7004,2.2297,1.1615;.6748,-2.0915,-2.8043;1.3467,-1.4017,-2.7103;-.1632,-1.6108,-2.8658;-.834,.7819,1.9033;-.1734,.6474,2.6065;-.3336,.5838,1.0785;-1.7738,-.7001,-1.5778;-2.042,-1.5286,-1.1256;-.9272,-.439,-1.1457;-2.9054,-1.125,1.9577;-2.582,-1.8532,1.3949;-2.1707,-.4819,2.0205;4.2505,-.834,.118;3.7883,-.5005,-.6751;5.0909,-1.1975,-.1777;1.8577,-1.8655,1.1696;2.7973,-1.7256,.9548;1.7131,-1.4711,2.0513;-2.1515,-2.9711,-.0382;-2.7461,-3.7091,-.2046;1.0137,-.6893,.1244;-1.2164,-3.3149,-.1506;-2.7877,.4296,-1.2927; 0.2538049 0.1835619 0.1636199 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= 6.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88015081217 -1471.88015081 1 1.467283984642e+03 -7.770890526130e+03 2.689629801955e+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. PT220.400S Fri Jul 19 01:22:28 2024 -24.66352 -24.65514 -24.65255 -19.18164 -19.17230 -19.15552 -19.15069 -19.14503 -19.14497 -19.14057 -19.14034 -19.13881 -19.13863 -19.13798 -19.13208 -19.13158 -19.12241 -19.12162 -6.86855 -1.21171 -1.17104 -1.16588 -1.08895 -1.06216 -1.04996 -1.04243 -1.03823 -1.03739 -1.03573 -1.03208 -1.02730 -1.02573 -1.02267 -1.01767 -1.01229 -1.00699 -1.00398 -0.59563 -0.58855 -0.58605 -0.58543 -0.57310 -0.56352 -0.56111 -0.55976 -0.55930 -0.55633 -0.55188 -0.54752 -0.54413 -0.54191 -0.53816 -0.53744 -0.53162 -0.51451 -0.50723 -0.46812 -0.45903 -0.45500 -0.44892 -0.44716 -0.44236 -0.43465 -0.43247 -0.42172 -0.41659 -0.41583 -0.41267 -0.40937 -0.40258 -0.40151 -0.39379 -0.39080 -0.38761 -0.38373 -0.37901 -0.37110 -0.36592 -0.35432 -0.34891 -0.34530 -0.34513 -0.34321 -0.34266 -0.33752 -0.33647 -0.33564 -0.33008 -0.32631 -0.32206 -0.31767 -0.02703 -0.00396 0.00549 0.01013 0.02358 0.03309 0.04846 0.05643 0.05710 0.06061 0.07244 0.08548 0.08600 0.09638 0.10044 0.10273 0.10774 0.10953 0.11862 0.12187 0.12550 0.12992 0.13436 0.13675 0.13823 0.14570 0.14998 0.15275 0.15547 0.15736 0.16621 0.16723 0.16977 0.17273 0.17478 0.17712 0.17919 0.18521 0.19000 0.19297 0.19533 0.19950 0.20401 0.20676 0.21032 0.21339 0.21967 0.22027 0.22616 0.23007 0.23069 0.23321 0.23491 0.23821 0.23944 0.24255 0.24665 0.24882 0.25485 0.25704 0.25959 0.26004 0.26413 0.26685 0.27081 0.27093 0.27471 0.27961 0.28268 0.28326 0.29018 0.29264 0.29617 0.29946 0.30208 0.30584 0.31056 0.32078 0.32585 0.32721 0.33396 0.33985 0.34365 0.34953 0.35343 0.35938 0.36585 0.37313 0.37820 0.38986 0.40131 0.40423 0.41283 0.41928 0.42947 0.43615 0.44231 0.44316 0.45615 0.46696 0.47341 0.48533 0.49137 0.49459 0.50146 0.50587 0.51332 0.51412 0.51763 0.52002 0.52506 0.53386 0.54127 0.54342 0.54533 0.55067 0.55410 0.55757 0.56968 0.57010 0.57490 0.58014 0.58554 0.59903 0.60503 0.61305 0.62000 0.62397 0.62990 0.63415 0.63903 0.64214 0.64598 0.65902 0.66769 0.66778 0.68237 0.70045 0.70539 0.71074 0.73187 0.73560 0.77031 0.82174 0.92336 0.92963 0.93376 0.93669 0.94658 0.95206 0.96279 0.97117 0.97193 0.98006 0.98596 0.99197 0.99479 0.99732 1.00422 1.01364 1.01630 1.02123 1.02243 1.02803 1.03562 1.03829 1.04371 1.04602 1.05208 1.05364 1.05862 1.06823 1.07498 1.07817 1.08371 1.08570 1.09208 1.09404 1.09861 1.10043 1.11464 1.12005 1.12859 1.14314 1.15714 1.15869 1.16618 1.18379 1.18888 1.21274 1.22717 1.24461 1.25568 1.25848 1.26268 1.26844 1.27381 1.27664 1.29414 1.29484 1.30308 1.30892 1.31600 1.31867 1.32702 1.33865 1.34602 1.34872 1.35379 1.35748 1.36175 1.36850 1.37390 1.37677 1.38551 1.38961 1.39487 1.40682 1.41475 1.42017 1.42197 1.43210 1.43850 1.45082 1.45288 1.46347 1.47078 1.47397 1.47988 1.48641 1.49053 1.50057 1.50396 1.51604 1.52065 1.52267 1.53398 1.53410 1.54214 1.55057 1.56254 1.56613 1.57166 1.57658 1.59443 1.60258 1.60341 1.61544 1.62139 1.63581 1.64518 1.64995 1.65554 1.67156 1.67555 1.68634 1.69495 1.70546 1.71306 1.71939 1.73576 1.74518 1.75164 1.75736 1.76862 1.77328 1.78250 1.79353 1.79786 1.80945 1.80998 1.82617 1.83725 1.83876 1.85730 1.87945 1.90464 1.99171 2.01105 2.01482 2.02658 2.02957 2.04005 2.05448 2.08148 2.12324 2.14991 2.16142 2.19267 2.19695 2.20434 2.21056 2.21809 2.23686 2.24440 2.25110 2.26223 2.26971 2.27820 2.29621 2.30334 2.31205 2.32863 2.34049 2.35405 2.36255 2.37093 2.38903 2.39946 2.41717 2.42869 2.43376 2.47280 2.48753 2.49577 2.50611 2.51601 2.55758 2.58287 2.60256 2.61948 2.63723 2.65001 2.65929 2.66971 2.67205 2.69726 2.70578 2.71162 2.72598 2.73811 2.74720 2.76266 2.76548 2.77897 2.79707 2.80629 2.81738 2.83569 2.84171 2.86400 2.89967 2.92477 2.97267 3.04457 3.06192 3.06910 3.07967 3.08561 3.09578 3.10313 3.10657 3.11034 3.11378 3.11755 3.11975 3.12657 3.13082 3.13310 3.14037 3.14801 3.15083 3.15428 3.16464 3.16704 3.17041 3.17423 3.18683 3.19598 3.21201 3.22322 3.22785 3.24259 3.28110 3.28754 3.29164 3.29807 3.30161 3.30457 3.31778 3.31985 3.33078 3.33760 3.34071 3.34721 3.34801 3.36595 3.37045 3.56113 3.56523 3.65389 3.67676 3.68387 3.68918 3.69301 3.71099 3.71398 3.71999 3.73215 3.74643 3.75709 3.77833 3.78188 3.78681 3.80813 3.81612 3.82506 3.83768 3.84803 3.85278 3.86925 3.89073 3.89340 3.89608 3.89960 3.90295 3.91324 3.91597 3.91633 3.92294 3.92554 3.92667 3.94019 3.95141 3.95663 3.97282 3.99570 4.00621 4.08450 4.21706 4.22928 4.37937 4.65372 4.66377 4.95385 4.97084 4.97374 4.99726 5.00081 5.00884 5.01440 5.02401 5.02794 5.05480 5.07533 5.08371 5.11851 5.15589 5.25952 5.32274 5.36225 5.37853 5.38193 5.38722 5.40658 5.41097 5.42433 5.43614 5.44628 5.45735 5.46674 5.49421 5.53090 5.60872 5.61732 5.62338 5.63208 5.65067 5.65556 5.66328 5.66949 5.67337 5.68673 5.69902 5.72526 5.73158 5.75356 5.77775 5.79943 6.37472 6.38596 6.40994 6.45313 6.45782 6.51134 6.55430 6.64619 6.68581 14.58749 49.85029 49.87480 49.87871 49.89153 49.89353 49.90084 49.91189 49.92058 49.92421 49.93636 49.94277 49.94653 49.95557 49.96945 49.99674 66.84357 66.84743 66.87691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.006913 -0.395982 -0.477228 -0.408450 -1.017216 0.288062 0.288729 -0.752059 0.312555 -0.612343 0.462246 0.392036 0.451161 -0.576979 0.274380 -0.682624 0.373855 -0.667364 0.363959 0.357832 -0.544029 0.270562 0.312251 -0.682080 0.432179 0.316991 -0.534767 0.263292 0.282057 -0.745550 0.382032 0.386195 -0.741383 0.397414 0.383470 -0.607223 0.338416 0.342104 -0.665773 0.286376 0.327276 -0.759579 0.368252 0.363883 -0.792592 0.300507 0.462017 0.430816 0.445409 -0.00000 1.7599 -1.5272 3.9263 4.5657 -96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841 22.1259 -16.6279 -5.4980 -0.6147 0.9662 1.2841 40.3082 -3.5459 76.2765 -7.1520 -50.6962 8.1009 20.6349 6.6195 15.3315 -23.3819 -3270.3136 -2921.6640 -1701.5433 -297.5142 -309.4793 298.2941 10.6245 131.7578 -51.0459 -1110.5325 -1047.5937 -862.8780 28.9084 17.5925 -34.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8801508 RMSD=2.034e-09 Dipole=-0.1357562,1.7120559,-0.526342 Quadrupole=7.2606169,-5.7191519,-1.541465,3.7141556,-10.1607469,-7.7955594 PG=C01 [X(B1F3H30O15)] 0 1.3916023688 -0.9328503167 -0.9796388864 0 2.7732833257 -0.5784291415 -0.7560700108 0 1.1377042828 -0.8036423102 -2.3782960137 0 1.1930220268 -2.27299635 -0.6108361417 0 0.5342944147 -0.0833993773 -0.188402104 0 -0.087556619 -3.0641871714 -1.7320903018 0 -5.1390397741 -0.8961040051 2.5413143611 0 -0.6928396509 2.9513578195 -2.0127339531 0 -1.0742851538 3.7410729532 -2.408576855 0 -2.5025374028 -2.4130495207 1.4743876176 0 -2.6281298675 -2.2383940099 0.442319184 0 -0.0769232489 2.5551856067 -2.6852589537 0 -3.2363143907 -1.9007008547 1.9588213955 0 -0.830763774 -3.1032212466 -2.3566404463 0 -0.5095565536 -2.6046907661 -3.1163043983 0 -4.182745533 -0.8744767931 2.6353330105 0 -3.8568084749 0.0174345733 2.3218359294 0 1.6201769344 1.950639343 2.6581887808 0 2.1175923175 1.1144066028 2.5383362026 0 1.5643920723 2.3489779029 1.7727130978 0 1.1300816721 1.7273805003 -3.5255703416 0 1.0325134204 0.7795888128 -3.3356179646 0 2.0141246309 1.9315703544 -3.1781208811 0 -2.8220171159 -1.9097254907 -0.948323681 0 -2.1752313539 -2.3712501331 -1.5344902892 0 -2.6903237648 -0.9503127607 -1.0880667603 0 2.6895796273 -0.6060527598 2.2255609198 0 2.9405096448 -0.7552243737 1.3031864936 0 1.9274238285 -1.1854172995 2.3691857637 0 -1.9822262768 0.7251634082 -0.7904224155 0 -1.8210412921 1.5215953726 -1.3277135197 0 -1.0768908186 0.3770443926 -0.6200307623 0 -0.3133986738 -1.2455503074 2.1300101982 0 -0.5129095905 -0.4889336988 2.7222452772 0 0.0183768948 -0.8344011243 1.2978777502 0 -3.0155049787 1.3089603756 1.7632786542 0 -2.2267421094 1.4230017666 2.3257830966 0 -2.6842560595 1.182942618 0.8513643843 0 3.4337585597 1.8529664433 -1.812498416 0 3.4133988832 0.9277878354 -1.5003057085 0 4.3593832456 2.0970113561 -1.910274281 0 1.3263845357 2.5576756846 -0.0926858586 0 2.1266890396 2.5878092919 -0.6470531329 0 0.6025996037 2.9337779218 -0.6299700779 0 -0.7509726433 1.1556114344 3.4390622027 0 -0.8870652017 1.3026487066 4.3802061389 0 0.8886599569 0.826614113 -0.0901171995 0 0.139893614 1.5517094753 3.2048055556 0 -1.6059054547 -2.009067577 1.7665660315 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:1.3916,-.9328,-.9796;2.7733,-.5784,-.7561;1.1377,-.8036,-2.3783;1.193,-2.273,-.6108;.5343,-.0834,-.1884;-.0876,-3.0642,-1.7321;-5.139,-.8961,2.5413;-.6928,2.9514,-2.0127;-1.0743,3.7411,-2.4086;-2.5025,-2.4131,1.4744;-2.6281,-2.2384,.4423;-.0769,2.5552,-2.6853;-3.2363,-1.9007,1.9588;-.8308,-3.1032,-2.3566;-.5096,-2.6047,-3.1163;-4.1827,-.8745,2.6353;-3.8568,.0174,2.3218;1.6202,1.9506,2.6582;2.1176,1.1144,2.5383;1.5644,2.349,1.7727;1.1301,1.7274,-3.5256;1.0325,.7796,-3.3356;2.0141,1.9316,-3.1781;-2.822,-1.9097,-.9483;-2.1752,-2.3712,-1.5345;-2.6903,-.9503,-1.0881;2.6896,-.6061,2.2256;2.9405,-.7552,1.3032;1.9274,-1.1854,2.3692;-1.9822,.7252,-.7904;-1.821,1.5216,-1.3277;-1.0769,.377,-.62;-.3134,-1.2455,2.13;-.5129,-.4889,2.7222;.0184,-.8344,1.2979;-3.0155,1.309,1.7633;-2.2267,1.423,2.3258;-2.6843,1.1829,.8514;3.4338,1.853,-1.8125;3.4134,.9278,-1.5003;4.3594,2.097,-1.9103;1.3264,2.5577,-.0927;2.1267,2.5878,-.6471;.6026,2.9338,-.63;-.751,1.1556,3.4391;-.8871,1.3026,4.3802;.8887,.8266,-.0901;.1399,1.5517,3.2048;-1.6059,-2.0091,1.7666; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF34/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/ CONF34 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 2142.1569538548 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) -0.0603651343 0.000000 1.443828 0.000000 1.427375 2.314618 0.000000 1.404080 2.321611 2.299125 0.000000 1.443121 2.362281 2.382958 2.325233 0.000000 2.701239 3.913568 2.651209 1.876986 3.413908 0.000000 7.419417 8.577792 7.975502 7.206032 6.348115 6.962762 0.000000 4.527610 5.104176 4.193394 5.728496 3.747505 6.052430 7.437137 0.000000 5.474306 6.016034 5.054528 6.673948 4.705666 6.909619 7.907406 0.962207 0.000000 4.835035 6.014570 5.539379 4.245578 4.173067 4.066646 3.223446 6.649202 7.415561 0.000000 4.459221 5.776408 4.918932 3.963778 3.878497 3.444489 3.537258 6.058561 6.804121 1.054250 0.000000 4.151157 4.654566 3.584867 5.406231 3.683750 5.699649 8.053167 0.994281 1.574043 6.918788 6.266483 0.000000 5.566767 6.725645 6.256690 5.134274 4.704322 4.989109 2.229098 6.766461 7.455075 1.017647 1.668444 7.169669 0.000000 3.397875 4.682473 3.027111 2.798717 3.960299 0.971568 6.886405 6.065907 6.848822 4.236501 3.436950 5.717852 5.084874 0.000000 3.312823 4.522552 2.549882 3.047321 4.002393 1.518311 7.507332 5.667551 6.410032 5.008308 4.157683 5.195892 5.804112 0.963741 0.000000 6.644154 7.744391 7.310860 6.433689 5.554255 6.374935 0.961148 6.958519 7.510450 2.556971 3.014367 7.545135 1.551301 6.412713 7.040404 0.000000 6.272846 7.333940 6.907283 6.272753 5.058977 6.335453 1.589604 6.116134 6.632098 2.908517 3.182923 6.767475 2.048423 6.386202 6.903116 1.000011 0.000000 4.647639 4.402613 5.760645 5.357993 3.663268 6.880363 7.335163 5.307448 6.011480 6.118818 6.364447 5.638977 6.237583 7.529750 7.657125 6.454124 5.817885 0.000000 4.134546 3.761481 5.367715 4.716632 3.372932 6.368663 7.529998 5.655542 6.446659 5.909360 6.177090 5.846169 6.171793 7.102252 7.260066 6.607520 6.078132 0.980343 0.000000 4.286688 4.052885 5.229909 5.213623 3.289914 6.656947 7.487143 4.448322 5.136510 6.269435 6.355405 4.754992 6.414140 7.246710 7.262409 6.645627 5.926807 0.972550 1.554470 0.000000 3.691475 3.960682 2.778916 4.950015 3.843251 5.259119 9.109975 2.666428 3.187768 7.438996 6.752456 1.687675 7.893475 5.342848 4.650027 8.541225 7.873065 6.207166 6.174292 5.352272 0.000000 2.934626 3.395373 1.853146 4.094933 3.301203 4.312826 8.685295 3.073019 3.750786 6.769467 6.064762 2.192387 7.310125 4.416606 3.725510 8.098587 7.516191 6.135342 5.982711 5.370375 0.971551 0.000000 3.664118 3.569699 2.981480 4.994351 3.897232 5.609426 9.585168 3.118613 3.661253 7.805241 7.214341 2.237027 8.285022 5.841006 5.191383 8.948259 8.269298 5.849621 5.775495 4.988712 0.971569 1.521653 0.000000 4.325489 5.754711 4.352888 4.045541 3.895866 3.069910 4.309710 5.412624 6.092490 2.494981 1.442048 5.521586 2.936531 2.715304 3.245087 3.970632 3.934296 6.902350 6.760319 6.691874 5.957334 5.271526 6.566263 0.000000 3.885763 5.320521 3.760977 3.493984 3.793118 2.208527 5.250943 5.545841 6.271890 3.026916 2.032374 5.476946 3.681106 1.737615 2.308918 4.863936 4.837847 7.117753 6.867755 6.870439 5.629233 4.843705 6.226274 0.987384 0.000000 4.083403 5.486303 4.042277 4.130087 3.458193 3.414327 4.378534 4.479731 5.134630 2.956524 2.001275 4.655041 3.238035 3.114845 3.406826 4.012079 3.731576 6.405495 6.366311 6.096883 5.263740 4.680124 5.899611 0.978440 1.575969 0.000000 3.473449 2.982934 4.862392 3.614351 3.278054 5.423828 7.840352 6.485297 7.385080 5.548656 5.841449 6.462439 6.071531 6.294858 6.539461 6.889762 6.576717 2.804900 1.839831 3.194264 6.399411 5.965952 6.007957 6.492365 6.396897 6.327875 0.000000 2.764409 2.073586 4.099483 3.003469 2.909649 4.869641 8.175080 6.159164 7.079015 5.692491 5.826717 5.997617 6.316259 5.755860 5.903845 7.247731 6.916515 3.301667 2.387113 3.427860 5.723449 5.245437 5.306522 6.293559 6.069164 6.120657 0.967467 0.000000 3.400812 3.294106 4.827835 3.256179 3.113922 4.940687 7.074478 6.571142 7.490499 4.683193 5.057138 6.599767 5.229170 5.798190 6.167967 6.123862 5.908167 3.164297 2.313864 3.602710 6.623315 6.099746 6.363626 5.838466 5.785902 5.773341 0.968077 1.532241 0.000000 3.763978 4.931065 3.820020 4.370745 2.710918 4.340010 4.867694 2.848246 3.540973 3.904929 3.274067 3.251087 4.003279 4.293650 4.320464 4.374578 3.701498 5.135369 5.295343 4.667434 4.262855 3.945838 4.809090 2.769986 3.190402 1.843153 5.717872 5.550502 5.377621 0.000000 4.057898 5.083768 3.906997 4.898716 3.069470 4.919135 5.641255 1.945845 2.579145 4.878282 4.233430 2.439915 4.951406 4.840276 4.684580 5.198514 4.441403 5.283321 5.533984 4.664586 3.685383 3.567216 4.277918 3.594420 3.914391 2.631238 6.123589 5.897280 5.919964 0.974149 0.000000 2.817552 3.969292 3.064302 3.489313 1.730384 3.749338 5.302458 2.951984 3.809933 3.768777 3.221094 3.163764 4.062230 3.897261 3.929885 4.670121 4.063476 4.527372 4.552330 4.073097 3.890539 3.462086 4.302877 2.895265 3.097694 2.141051 4.821843 4.595683 4.516925 0.984811 1.537716 0.000000 3.560158 4.278097 4.756659 3.291988 2.728409 4.274841 4.855728 5.909344 6.785583 2.566169 3.031834 6.139082 3.000327 4.883507 5.423058 3.919808 3.766654 3.772707 3.412601 4.071166 6.550385 5.982120 6.609668 4.026218 4.261711 4.011603 3.071802 3.392930 2.254353 3.898413 4.678241 3.283056 0.000000 4.186666 4.785995 5.370204 4.147591 3.119770 5.162747 4.647537 5.855596 6.673338 3.036114 3.568309 6.220759 3.161145 5.721067 6.210081 3.691056 3.405642 3.241246 3.086108 3.642875 6.829837 6.379278 6.859961 4.563300 4.942290 4.412763 3.242892 3.743093 2.562219 3.996468 4.706974 3.498400 0.981334 0.000000 2.661301 3.445828 3.842928 2.663182 1.743331 3.763492 5.305553 5.079168 5.988880 2.979647 3.115634 5.231038 3.488102 4.384528 4.785148 4.409061 4.097704 3.488934 3.121425 3.570649 5.573532 5.010261 5.627448 3.777510 3.898221 3.611541 2.836911 2.923210 2.217064 3.285674 3.978430 2.519044 0.985679 1.558986 0.000000 5.654371 6.589342 6.234170 6.014859 4.283550 6.317824 3.158647 4.727633 5.204602 3.768282 3.805091 5.475201 3.223185 6.419827 6.738455 2.624943 1.639456 4.764679 5.194926 4.696507 6.732970 6.531878 7.078294 4.213094 5.012513 3.652428 6.035642 6.320337 5.569703 2.816003 3.320571 3.210429 3.736495 3.227232 3.743666 0.000000 5.437671 6.205143 6.197242 5.829144 4.026623 6.416955 3.729099 4.848862 5.395904 3.939064 4.136951 5.569031 3.492978 6.660371 6.984794 3.033180 2.152383 3.897138 4.360465 3.941575 6.752722 6.564159 6.966818 4.709692 5.413013 4.183527 5.319523 5.700076 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6.399424 4.093735 3.303895 4.652604 5.445894 5.270840 4.608786 5.638405 5.937418 4.739337 7.219909 6.833402 6.540402 0.976644 0.000000 4.342104 3.317511 4.360281 5.550797 4.727615 6.815056 10.908502 5.124974 5.698771 8.881584 8.553115 4.526736 9.415213 7.360658 6.875106 10.122265 9.473183 5.328746 5.077526 4.630320 3.629628 3.851658 2.671150 8.279601 7.925135 7.724026 5.215355 4.524907 5.916295 6.584227 6.234431 5.846032 7.023639 7.203234 6.142455 8.276774 7.859740 7.620697 0.962237 1.558860 0.000000 3.602043 3.516923 4.069161 4.860212 2.758957 6.024302 7.788983 2.814043 3.539350 6.467184 6.239126 2.948002 6.701047 6.467189 6.258033 7.040758 6.256855 2.832334 3.103436 1.892066 3.537318 3.710062 3.222562 6.156218 6.215660 5.425008 4.152318 3.940706 4.520266 3.846017 3.536247 3.287701 4.700404 4.537474 3.892395 4.884250 4.445356 4.343542 2.809875 2.998926 3.565799 0.000000 3.611926 3.233425 3.934112 4.949796 3.143475 6.166462 8.665688 3.153885 3.831347 7.137145 6.862017 3.001875 7.463184 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3.230249 6.751086 6.464615 7.457706 4.330640 5.198891 4.642312 0.000000 6.238407 6.581636 7.362982 6.482477 4.981322 7.554379 5.127897 6.604971 7.215853 4.985975 5.574697 7.221217 4.652260 8.049842 8.462121 4.318098 3.835106 3.109903 3.529290 3.728735 8.170103 7.968207 8.120391 6.515874 7.080998 6.183008 4.591081 5.324774 4.260989 5.316791 5.787970 5.088727 3.447578 2.469533 3.858440 3.373219 2.455580 3.961937 7.571127 7.294857 8.229604 5.145990 6.000641 5.475541 0.962233 0.000000 2.034678 2.443245 2.820553 3.157748 0.981509 4.334444 6.798923 3.272939 4.209807 4.944018 4.695271 3.264211 5.352739 4.851510 4.784002 6.003411 5.384400 3.058061 2.915796 2.498868 3.559776 3.249028 3.467473 4.689691 4.658324 4.118555 3.264692 2.941699 3.342974 2.956807 3.058942 2.084781 3.266156 3.406530 2.333001 4.348590 3.987227 3.712019 3.239988 2.893644 4.119806 1.785549 2.223669 2.193949 3.905348 4.833591 0.000000 5.024877 5.211599 6.141199 5.504233 3.787214 6.762483 5.856548 5.465819 6.146349 5.069132 5.445931 5.978866 4.987023 7.317119 7.593015 4.989578 4.371185 1.627628 2.132301 2.171571 6.805093 6.646057 6.663241 6.164652 6.573457 5.718304 3.480770 4.096529 3.374224 4.598741 4.938613 4.182078 3.030729 2.196188 3.056904 3.477566 2.527887 3.694658 6.009463 5.765691 6.653231 3.645981 4.456195 4.102403 1.002703 1.580583 3.455854 0.000000 4.205346 5.252401 5.114717 3.681806 3.480022 3.957178 3.784437 6.302588 7.125907 1.025923 1.688539 6.556595 1.645278 4.335764 5.039759 2.946550 3.079221 5.184774 4.920991 5.389191 7.032310 6.385150 7.285820 2.976478 3.369315 3.232005 4.542061 4.738854 3.677766 3.762423 4.699620 3.416026 1.544547 2.102087 2.058593 3.605037 3.532317 3.491327 7.288568 6.670156 8.121804 5.736749 6.394458 5.920524 3.680129 4.279639 4.208470 4.218469 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:1.3917,.8667,-1.131;2.4343,.0582,-1.7176;2.0248,1.8966,-.3721;.639,1.4639,-2.1549;.5306,.0411,-.319;.0549,3.1637,-1.6142;-5.6265,.2919,1.2062;1.5013,-.061,3.2992;1.6614,-.1262,4.2458;-3.4318,1.1671,-.9866;-2.8939,1.8601,-.4019;2.2413,.4799,2.9138;-4.1224,.7314,-.3792;-.1764,3.8782,-.9977;.6466,4.0366,-.5218;-4.9358,-.0884,.6565;-4.2469,-.4962,1.2558;.3509,-3.6146,-.4714;.5585,-3.1784,-1.3244;.925,-3.1858,.1862;3.4062,1.2195,1.9422;2.947,1.6806,1.2207;3.951,.5655,1.4738;-2.1608,2.7453,.469;-1.465,3.2524,-.0143;-1.7004,2.2297,1.1615;.6748,-2.0915,-2.8043;1.3467,-1.4017,-2.7103;-.1632,-1.6108,-2.8658;-.834,.7819,1.9033;-.1734,.6474,2.6065;-.3336,.5838,1.0785;-1.7738,-.7001,-1.5778;-2.042,-1.5286,-1.1256;-.9272,-.439,-1.1457;-2.9054,-1.125,1.9577;-2.582,-1.8532,1.3949;-2.1707,-.4819,2.0205;4.2505,-.834,.118;3.7883,-.5005,-.6751;5.0909,-1.1975,-.1777;1.8577,-1.8655,1.1696;2.7973,-1.7256,.9548;1.7131,-1.4711,2.0513;-2.1515,-2.9711,-.0382;-2.7461,-3.7091,-.2046;1.0137,-.6893,.1244;-1.2164,-3.3149,-.1506;-2.7877,.4296,-1.2927; 0.2538049 0.1835619 0.1636199 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= 6.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88015081217 -1471.88015081 1 1.467283984642e+03 -7.770890526130e+03 2.689629801955e+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. PT36001.900S Fri Jul 19 02:02:53 2024 -24.66352 -24.65514 -24.65255 -19.18164 -19.17230 -19.15552 -19.15069 -19.14503 -19.14497 -19.14057 -19.14034 -19.13881 -19.13863 -19.13798 -19.13208 -19.13158 -19.12241 -19.12162 -6.86855 -1.21171 -1.17104 -1.16588 -1.08895 -1.06216 -1.04996 -1.04243 -1.03823 -1.03739 -1.03573 -1.03208 -1.02730 -1.02573 -1.02267 -1.01767 -1.01229 -1.00699 -1.00398 -0.59563 -0.58855 -0.58605 -0.58543 -0.57310 -0.56352 -0.56111 -0.55976 -0.55930 -0.55633 -0.55188 -0.54752 -0.54413 -0.54191 -0.53816 -0.53744 -0.53162 -0.51451 -0.50723 -0.46812 -0.45903 -0.45500 -0.44892 -0.44716 -0.44236 -0.43465 -0.43247 -0.42172 -0.41659 -0.41583 -0.41267 -0.40937 -0.40258 -0.40151 -0.39379 -0.39080 -0.38761 -0.38373 -0.37901 -0.37110 -0.36592 -0.35432 -0.34891 -0.34530 -0.34513 -0.34321 -0.34266 -0.33752 -0.33647 -0.33564 -0.33008 -0.32631 -0.32206 -0.31767 -0.02703 -0.00396 0.00549 0.01013 0.02358 0.03309 0.04846 0.05643 0.05710 0.06061 0.07244 0.08548 0.08600 0.09638 0.10044 0.10273 0.10774 0.10953 0.11862 0.12187 0.12550 0.12992 0.13436 0.13675 0.13823 0.14570 0.14998 0.15275 0.15547 0.15736 0.16621 0.16723 0.16977 0.17273 0.17478 0.17712 0.17919 0.18521 0.19000 0.19297 0.19533 0.19950 0.20401 0.20676 0.21032 0.21339 0.21967 0.22027 0.22616 0.23007 0.23069 0.23321 0.23491 0.23821 0.23944 0.24255 0.24665 0.24882 0.25485 0.25704 0.25959 0.26004 0.26413 0.26685 0.27081 0.27093 0.27471 0.27961 0.28268 0.28326 0.29018 0.29264 0.29617 0.29946 0.30208 0.30584 0.31056 0.32078 0.32585 0.32721 0.33396 0.33985 0.34365 0.34953 0.35343 0.35938 0.36585 0.37313 0.37820 0.38986 0.40131 0.40423 0.41283 0.41928 0.42947 0.43615 0.44231 0.44316 0.45615 0.46696 0.47341 0.48533 0.49137 0.49459 0.50146 0.50587 0.51332 0.51412 0.51763 0.52002 0.52506 0.53386 0.54127 0.54342 0.54533 0.55067 0.55410 0.55757 0.56968 0.57010 0.57490 0.58014 0.58554 0.59903 0.60503 0.61305 0.62000 0.62397 0.62990 0.63415 0.63903 0.64214 0.64598 0.65902 0.66769 0.66778 0.68237 0.70045 0.70539 0.71074 0.73187 0.73560 0.77031 0.82174 0.92336 0.92963 0.93376 0.93669 0.94658 0.95206 0.96279 0.97117 0.97193 0.98006 0.98596 0.99197 0.99479 0.99732 1.00422 1.01364 1.01630 1.02123 1.02243 1.02803 1.03562 1.03829 1.04371 1.04602 1.05208 1.05364 1.05862 1.06823 1.07498 1.07817 1.08371 1.08570 1.09208 1.09404 1.09861 1.10043 1.11464 1.12005 1.12859 1.14314 1.15714 1.15869 1.16618 1.18379 1.18888 1.21274 1.22717 1.24461 1.25568 1.25848 1.26268 1.26844 1.27381 1.27664 1.29414 1.29484 1.30308 1.30892 1.31600 1.31867 1.32702 1.33865 1.34602 1.34872 1.35379 1.35748 1.36175 1.36850 1.37390 1.37677 1.38551 1.38961 1.39487 1.40682 1.41475 1.42017 1.42197 1.43210 1.43850 1.45082 1.45288 1.46347 1.47078 1.47397 1.47988 1.48641 1.49053 1.50057 1.50396 1.51604 1.52065 1.52267 1.53398 1.53410 1.54214 1.55057 1.56254 1.56613 1.57166 1.57658 1.59443 1.60258 1.60341 1.61544 1.62139 1.63581 1.64518 1.64995 1.65554 1.67156 1.67555 1.68634 1.69495 1.70546 1.71306 1.71939 1.73576 1.74518 1.75164 1.75736 1.76862 1.77328 1.78250 1.79353 1.79786 1.80945 1.80998 1.82617 1.83725 1.83876 1.85730 1.87945 1.90464 1.99171 2.01105 2.01482 2.02658 2.02957 2.04005 2.05448 2.08148 2.12324 2.14991 2.16142 2.19267 2.19695 2.20434 2.21056 2.21809 2.23686 2.24440 2.25110 2.26223 2.26971 2.27820 2.29621 2.30334 2.31205 2.32863 2.34049 2.35405 2.36255 2.37093 2.38903 2.39946 2.41717 2.42869 2.43376 2.47280 2.48753 2.49577 2.50611 2.51601 2.55758 2.58287 2.60256 2.61948 2.63723 2.65001 2.65929 2.66971 2.67205 2.69726 2.70578 2.71162 2.72598 2.73811 2.74720 2.76266 2.76548 2.77897 2.79707 2.80629 2.81738 2.83569 2.84171 2.86400 2.89967 2.92477 2.97267 3.04457 3.06192 3.06910 3.07967 3.08561 3.09578 3.10313 3.10657 3.11034 3.11378 3.11755 3.11975 3.12657 3.13082 3.13310 3.14037 3.14801 3.15083 3.15428 3.16464 3.16704 3.17041 3.17423 3.18683 3.19598 3.21201 3.22322 3.22785 3.24259 3.28110 3.28754 3.29164 3.29807 3.30161 3.30457 3.31778 3.31985 3.33078 3.33760 3.34071 3.34721 3.34801 3.36595 3.37045 3.56113 3.56523 3.65389 3.67676 3.68387 3.68918 3.69301 3.71099 3.71398 3.71999 3.73215 3.74643 3.75709 3.77833 3.78188 3.78681 3.80813 3.81612 3.82506 3.83768 3.84803 3.85278 3.86925 3.89073 3.89340 3.89608 3.89960 3.90295 3.91324 3.91597 3.91633 3.92294 3.92554 3.92667 3.94019 3.95141 3.95663 3.97282 3.99570 4.00621 4.08450 4.21706 4.22928 4.37937 4.65372 4.66377 4.95385 4.97084 4.97374 4.99726 5.00081 5.00884 5.01440 5.02401 5.02794 5.05480 5.07533 5.08371 5.11851 5.15589 5.25952 5.32274 5.36225 5.37853 5.38193 5.38722 5.40658 5.41097 5.42433 5.43614 5.44628 5.45735 5.46674 5.49421 5.53090 5.60872 5.61732 5.62338 5.63208 5.65067 5.65556 5.66328 5.66949 5.67337 5.68673 5.69902 5.72526 5.73158 5.75356 5.77775 5.79943 6.37472 6.38596 6.40994 6.45313 6.45782 6.51134 6.55430 6.64619 6.68581 14.58749 49.85029 49.87480 49.87871 49.89153 49.89353 49.90084 49.91189 49.92058 49.92421 49.93636 49.94277 49.94653 49.95557 49.96945 49.99674 66.84357 66.84743 66.87691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.006913 -0.395982 -0.477228 -0.408450 -1.017216 0.288062 0.288729 -0.752059 0.312555 -0.612343 0.462246 0.392036 0.451161 -0.576979 0.274380 -0.682624 0.373855 -0.667364 0.363959 0.357832 -0.544029 0.270562 0.312251 -0.682080 0.432179 0.316991 -0.534767 0.263292 0.282057 -0.745550 0.382032 0.386195 -0.741383 0.397414 0.383470 -0.607223 0.338416 0.342104 -0.665773 0.286376 0.327276 -0.759579 0.368252 0.363883 -0.792592 0.300507 0.462017 0.430816 0.445409 -0.00000 1.7599 -1.5272 3.9263 4.5657 -96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841 22.1259 -16.6279 -5.4980 -0.6147 0.9662 1.2841 40.3082 -3.5459 76.2765 -7.1520 -50.6962 8.1009 20.6349 6.6195 15.3315 -23.3819 -3270.3136 -2921.6640 -1701.5433 -297.5142 -309.4793 298.2941 10.6245 131.7578 -51.0459 -1110.5325 -1047.5937 -862.8780 28.9084 17.5925 -34.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8801508 RMSD=2.034e-09 Dipole=-0.1357562,1.7120559,-0.526342 Quadrupole=7.2606169,-5.7191519,-1.541465,3.7141556,-10.1607469,-7.7955594 PG=C01 [X(B1F3H30O15)] 0 1.3916023688 -0.9328503167 -0.9796388864 0 2.7732833257 -0.5784291415 -0.7560700108 0 1.1377042828 -0.8036423102 -2.3782960137 0 1.1930220268 -2.27299635 -0.6108361417 0 0.5342944147 -0.0833993773 -0.188402104 0 -0.087556619 -3.0641871714 -1.7320903018 0 -5.1390397741 -0.8961040051 2.5413143611 0 -0.6928396509 2.9513578195 -2.0127339531 0 -1.0742851538 3.7410729532 -2.408576855 0 -2.5025374028 -2.4130495207 1.4743876176 0 -2.6281298675 -2.2383940099 0.442319184 0 -0.0769232489 2.5551856067 -2.6852589537 0 -3.2363143907 -1.9007008547 1.9588213955 0 -0.830763774 -3.1032212466 -2.3566404463 0 -0.5095565536 -2.6046907661 -3.1163043983 0 -4.182745533 -0.8744767931 2.6353330105 0 -3.8568084749 0.0174345733 2.3218359294 0 1.6201769344 1.950639343 2.6581887808 0 2.1175923175 1.1144066028 2.5383362026 0 1.5643920723 2.3489779029 1.7727130978 0 1.1300816721 1.7273805003 -3.5255703416 0 1.0325134204 0.7795888128 -3.3356179646 0 2.0141246309 1.9315703544 -3.1781208811 0 -2.8220171159 -1.9097254907 -0.948323681 0 -2.1752313539 -2.3712501331 -1.5344902892 0 -2.6903237648 -0.9503127607 -1.0880667603 0 2.6895796273 -0.6060527598 2.2255609198 0 2.9405096448 -0.7552243737 1.3031864936 0 1.9274238285 -1.1854172995 2.3691857637 0 -1.9822262768 0.7251634082 -0.7904224155 0 -1.8210412921 1.5215953726 -1.3277135197 0 -1.0768908186 0.3770443926 -0.6200307623 0 -0.3133986738 -1.2455503074 2.1300101982 0 -0.5129095905 -0.4889336988 2.7222452772 0 0.0183768948 -0.8344011243 1.2978777502 0 -3.0155049787 1.3089603756 1.7632786542 0 -2.2267421094 1.4230017666 2.3257830966 0 -2.6842560595 1.182942618 0.8513643843 0 3.4337585597 1.8529664433 -1.812498416 0 3.4133988832 0.9277878354 -1.5003057085 0 4.3593832456 2.0970113561 -1.910274281 0 1.3263845357 2.5576756846 -0.0926858586 0 2.1266890396 2.5878092919 -0.6470531329 0 0.6025996037 2.9337779218 -0.6299700779 0 -0.7509726433 1.1556114344 3.4390622027 0 -0.8870652017 1.3026487066 4.3802061389 0 0.8886599569 0.826614113 -0.0901171995 0 0.139893614 1.5517094753 3.2048055556 0 -1.6059054547 -2.009067577 1.7665660315 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=checkguess=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:1.3916,-.9328,-.9796;2.7733,-.5784,-.7561;1.1377,-.8036,-2.3783;1.193,-2.273,-.6108;.5343,-.0834,-.1884;-.0876,-3.0642,-1.7321;-5.139,-.8961,2.5413;-.6928,2.9514,-2.0127;-1.0743,3.7411,-2.4086;-2.5025,-2.4131,1.4744;-2.6281,-2.2384,.4423;-.0769,2.5552,-2.6853;-3.2363,-1.9007,1.9588;-.8308,-3.1032,-2.3566;-.5096,-2.6047,-3.1163;-4.1827,-.8745,2.6353;-3.8568,.0174,2.3218;1.6202,1.9506,2.6582;2.1176,1.1144,2.5383;1.5644,2.349,1.7727;1.1301,1.7274,-3.5256;1.0325,.7796,-3.3356;2.0141,1.9316,-3.1781;-2.822,-1.9097,-.9483;-2.1752,-2.3712,-1.5345;-2.6903,-.9503,-1.0881;2.6896,-.6061,2.2256;2.9405,-.7552,1.3032;1.9274,-1.1854,2.3692;-1.9822,.7252,-.7904;-1.821,1.5216,-1.3277;-1.0769,.377,-.62;-.3134,-1.2455,2.13;-.5129,-.4889,2.7222;.0184,-.8344,1.2979;-3.0155,1.309,1.7633;-2.2267,1.423,2.3258;-2.6843,1.1829,.8514;3.4338,1.853,-1.8125;3.4134,.9278,-1.5003;4.3594,2.097,-1.9103;1.3264,2.5577,-.0927;2.1267,2.5878,-.6471;.6026,2.9338,-.63;-.751,1.1556,3.4391;-.8871,1.3026,4.3802;.8887,.8266,-.0901;.1399,1.5517,3.2048;-1.6059,-2.0091,1.7666; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF34/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/ CONF34 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 2142.1569538548 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) -0.0603651343 0.000000 1.443828 0.000000 1.427375 2.314618 0.000000 1.404080 2.321611 2.299125 0.000000 1.443121 2.362281 2.382958 2.325233 0.000000 2.701239 3.913568 2.651209 1.876986 3.413908 0.000000 7.419417 8.577792 7.975502 7.206032 6.348115 6.962762 0.000000 4.527610 5.104176 4.193394 5.728496 3.747505 6.052430 7.437137 0.000000 5.474306 6.016034 5.054528 6.673948 4.705666 6.909619 7.907406 0.962207 0.000000 4.835035 6.014570 5.539379 4.245578 4.173067 4.066646 3.223446 6.649202 7.415561 0.000000 4.459221 5.776408 4.918932 3.963778 3.878497 3.444489 3.537258 6.058561 6.804121 1.054250 0.000000 4.151157 4.654566 3.584867 5.406231 3.683750 5.699649 8.053167 0.994281 1.574043 6.918788 6.266483 0.000000 5.566767 6.725645 6.256690 5.134274 4.704322 4.989109 2.229098 6.766461 7.455075 1.017647 1.668444 7.169669 0.000000 3.397875 4.682473 3.027111 2.798717 3.960299 0.971568 6.886405 6.065907 6.848822 4.236501 3.436950 5.717852 5.084874 0.000000 3.312823 4.522552 2.549882 3.047321 4.002393 1.518311 7.507332 5.667551 6.410032 5.008308 4.157683 5.195892 5.804112 0.963741 0.000000 6.644154 7.744391 7.310860 6.433689 5.554255 6.374935 0.961148 6.958519 7.510450 2.556971 3.014367 7.545135 1.551301 6.412713 7.040404 0.000000 6.272846 7.333940 6.907283 6.272753 5.058977 6.335453 1.589604 6.116134 6.632098 2.908517 3.182923 6.767475 2.048423 6.386202 6.903116 1.000011 0.000000 4.647639 4.402613 5.760645 5.357993 3.663268 6.880363 7.335163 5.307448 6.011480 6.118818 6.364447 5.638977 6.237583 7.529750 7.657125 6.454124 5.817885 0.000000 4.134546 3.761481 5.367715 4.716632 3.372932 6.368663 7.529998 5.655542 6.446659 5.909360 6.177090 5.846169 6.171793 7.102252 7.260066 6.607520 6.078132 0.980343 0.000000 4.286688 4.052885 5.229909 5.213623 3.289914 6.656947 7.487143 4.448322 5.136510 6.269435 6.355405 4.754992 6.414140 7.246710 7.262409 6.645627 5.926807 0.972550 1.554470 0.000000 3.691475 3.960682 2.778916 4.950015 3.843251 5.259119 9.109975 2.666428 3.187768 7.438996 6.752456 1.687675 7.893475 5.342848 4.650027 8.541225 7.873065 6.207166 6.174292 5.352272 0.000000 2.934626 3.395373 1.853146 4.094933 3.301203 4.312826 8.685295 3.073019 3.750786 6.769467 6.064762 2.192387 7.310125 4.416606 3.725510 8.098587 7.516191 6.135342 5.982711 5.370375 0.971551 0.000000 3.664118 3.569699 2.981480 4.994351 3.897232 5.609426 9.585168 3.118613 3.661253 7.805241 7.214341 2.237027 8.285022 5.841006 5.191383 8.948259 8.269298 5.849621 5.775495 4.988712 0.971569 1.521653 0.000000 4.325489 5.754711 4.352888 4.045541 3.895866 3.069910 4.309710 5.412624 6.092490 2.494981 1.442048 5.521586 2.936531 2.715304 3.245087 3.970632 3.934296 6.902350 6.760319 6.691874 5.957334 5.271526 6.566263 0.000000 3.885763 5.320521 3.760977 3.493984 3.793118 2.208527 5.250943 5.545841 6.271890 3.026916 2.032374 5.476946 3.681106 1.737615 2.308918 4.863936 4.837847 7.117753 6.867755 6.870439 5.629233 4.843705 6.226274 0.987384 0.000000 4.083403 5.486303 4.042277 4.130087 3.458193 3.414327 4.378534 4.479731 5.134630 2.956524 2.001275 4.655041 3.238035 3.114845 3.406826 4.012079 3.731576 6.405495 6.366311 6.096883 5.263740 4.680124 5.899611 0.978440 1.575969 0.000000 3.473449 2.982934 4.862392 3.614351 3.278054 5.423828 7.840352 6.485297 7.385080 5.548656 5.841449 6.462439 6.071531 6.294858 6.539461 6.889762 6.576717 2.804900 1.839831 3.194264 6.399411 5.965952 6.007957 6.492365 6.396897 6.327875 0.000000 2.764409 2.073586 4.099483 3.003469 2.909649 4.869641 8.175080 6.159164 7.079015 5.692491 5.826717 5.997617 6.316259 5.755860 5.903845 7.247731 6.916515 3.301667 2.387113 3.427860 5.723449 5.245437 5.306522 6.293559 6.069164 6.120657 0.967467 0.000000 3.400812 3.294106 4.827835 3.256179 3.113922 4.940687 7.074478 6.571142 7.490499 4.683193 5.057138 6.599767 5.229170 5.798190 6.167967 6.123862 5.908167 3.164297 2.313864 3.602710 6.623315 6.099746 6.363626 5.838466 5.785902 5.773341 0.968077 1.532241 0.000000 3.763978 4.931065 3.820020 4.370745 2.710918 4.340010 4.867694 2.848246 3.540973 3.904929 3.274067 3.251087 4.003279 4.293650 4.320464 4.374578 3.701498 5.135369 5.295343 4.667434 4.262855 3.945838 4.809090 2.769986 3.190402 1.843153 5.717872 5.550502 5.377621 0.000000 4.057898 5.083768 3.906997 4.898716 3.069470 4.919135 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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:1.3917,.8667,-1.131;2.4343,.0582,-1.7176;2.0248,1.8966,-.3721;.639,1.4639,-2.1549;.5306,.0411,-.319;.0549,3.1637,-1.6142;-5.6265,.2919,1.2062;1.5013,-.061,3.2992;1.6614,-.1262,4.2458;-3.4318,1.1671,-.9866;-2.8939,1.8601,-.4019;2.2413,.4799,2.9138;-4.1224,.7314,-.3792;-.1764,3.8782,-.9977;.6466,4.0366,-.5218;-4.9358,-.0884,.6565;-4.2469,-.4962,1.2558;.3509,-3.6146,-.4714;.5585,-3.1784,-1.3244;.925,-3.1858,.1862;3.4062,1.2195,1.9422;2.947,1.6806,1.2207;3.951,.5655,1.4738;-2.1608,2.7453,.469;-1.465,3.2524,-.0143;-1.7004,2.2297,1.1615;.6748,-2.0915,-2.8043;1.3467,-1.4017,-2.7103;-.1632,-1.6108,-2.8658;-.834,.7819,1.9033;-.1734,.6474,2.6065;-.3336,.5838,1.0785;-1.7738,-.7001,-1.5778;-2.042,-1.5286,-1.1256;-.9272,-.439,-1.1457;-2.9054,-1.125,1.9577;-2.582,-1.8532,1.3949;-2.1707,-.4819,2.0205;4.2505,-.834,.118;3.7883,-.5005,-.6751;5.0909,-1.1975,-.1777;1.8577,-1.8655,1.1696;2.7973,-1.7256,.9548;1.7131,-1.4711,2.0513;-2.1515,-2.9711,-.0382;-2.7461,-3.7091,-.2046;1.0137,-.6893,.1244;-1.2164,-3.3149,-.1506;-2.7877,.4296,-1.2927; 0.2538049 0.1835619 0.1636199 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= 1.53D-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= 1099 1099 1099 1099 1099 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89215982473 -1471.94653420768 -0.054374382956 -1471.94681535505 -0.000281147371 -1471.94719324253 -0.000377887476 -1471.94721840854 -0.000025166006 -1471.94722007069 -0.000001662151 -1471.94722021879 -0.000000148108 -1471.94722023964 -0.000000020844 -1471.94722023978 -0.000000000142 -1471.94722023997 -0.000000000194 -1471.94722024 10 1.467087809811e+03 -7.771342448793e+03 2.690210830022e+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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0.63854 0.64473 0.64684 0.65098 0.65899 0.66616 0.66889 0.67959 0.68178 0.68914 0.69356 0.69637 0.70040 0.70526 0.71184 0.72227 0.72603 0.72892 0.73768 0.73987 0.74546 0.75016 0.75689 0.76398 0.76733 0.76944 0.78070 0.78728 0.79605 0.79869 0.80473 0.81360 0.81717 0.82577 0.83128 0.83563 0.83631 0.84336 0.84790 0.85677 0.86071 0.86144 0.86441 0.87423 0.87789 0.88080 0.88643 0.89448 0.89873 0.90215 0.90568 0.90837 0.91610 0.92501 0.92636 0.92962 0.93112 0.94174 0.94570 0.94930 0.95514 0.96103 0.96484 0.97146 0.97615 0.97965 0.98205 0.98427 0.98730 0.99237 0.99585 0.99997 1.00663 1.00958 1.01255 1.01740 1.01930 1.02268 1.02845 1.02954 1.03745 1.03941 1.04254 1.04549 1.05105 1.05347 1.06156 1.06925 1.07121 1.07726 1.08141 1.08432 1.08820 1.09770 1.09790 1.10096 1.10298 1.10812 1.11112 1.11546 1.12226 1.12849 1.13181 1.13719 1.13825 1.14126 1.14712 1.15572 1.15778 1.16244 1.17062 1.17654 1.17831 1.18499 1.18679 1.19246 1.19531 1.20561 1.21004 1.21417 1.22066 1.22273 1.23084 1.23827 1.24020 1.24995 1.25157 1.25652 1.26380 1.26470 1.26994 1.27138 1.28429 1.28851 1.29532 1.29733 1.29780 1.30694 1.31369 1.31950 1.32494 1.32863 1.33165 1.33962 1.34460 1.34937 1.36257 1.36383 1.36617 1.37440 1.38433 1.38759 1.39286 1.39763 1.40276 1.40812 1.41172 1.41659 1.42350 1.43257 1.43644 1.44209 1.44410 1.45025 1.45898 1.46020 1.46952 1.47294 1.48009 1.48864 1.49376 1.50074 1.50670 1.51406 1.52094 1.52798 1.53448 1.54274 1.55108 1.55307 1.55486 1.56168 1.56493 1.57187 1.57963 1.58498 1.58940 1.59239 1.60494 1.60950 1.61997 1.62067 1.63715 1.64697 1.65037 1.65682 1.66094 1.66942 1.67725 1.68402 1.68642 1.70397 1.70958 1.71620 1.72040 1.73331 1.73645 1.74173 1.75884 1.76570 1.77100 1.78681 1.79120 1.80330 1.80956 1.83341 1.83705 1.86302 1.87235 1.88211 1.88429 1.90394 1.90876 1.91638 1.92862 1.93492 1.94656 1.95922 1.97395 1.99418 2.00234 2.00960 2.01667 2.02938 2.03789 2.06211 2.07391 2.09114 2.10097 2.10960 2.11296 2.12564 2.13324 2.16581 2.17535 2.18369 2.19561 2.21147 2.21708 2.23438 2.24082 2.25045 2.26162 2.27449 2.28110 2.28420 2.29041 2.30513 2.32116 2.32803 2.34466 2.36250 2.37416 2.39674 2.41625 2.48915 2.55824 2.57582 2.62331 2.67229 2.69734 2.71463 2.72082 2.72640 2.74230 2.75023 2.75812 2.77453 2.77720 2.79693 2.80202 2.81063 2.81254 2.82298 2.82908 2.84837 2.86381 2.86772 2.87316 2.88077 2.89087 2.89727 2.90535 2.91986 2.92527 2.96263 2.97165 2.97598 2.99946 3.04864 3.06580 3.10560 3.12904 3.13964 3.15255 3.16822 3.17141 3.17919 3.18160 3.18983 3.19912 3.21027 3.21541 3.22086 3.23360 3.24170 3.24895 3.25647 3.26567 3.27101 3.28241 3.28965 3.30180 3.31365 3.31421 3.33347 3.34002 3.34128 3.34889 3.36166 3.36639 3.37271 3.37946 3.38037 3.38277 3.39165 3.39677 3.40580 3.41039 3.41867 3.42703 3.42856 3.43807 3.43907 3.44448 3.44811 3.44969 3.45928 3.46175 3.46669 3.47556 3.47635 3.48415 3.49240 3.49521 3.49824 3.50287 3.50745 3.51589 3.52563 3.53709 3.53887 3.54881 3.55379 3.55765 3.57405 3.58941 3.60152 3.60897 3.61069 3.62559 3.63128 3.63418 3.65310 3.67064 3.69607 3.71562 3.73713 3.76750 3.79612 3.79984 3.80518 3.81391 3.82096 3.82319 3.87817 3.89298 3.90973 3.92758 3.93740 3.95939 3.97228 3.98609 4.00306 4.00750 4.01204 4.03199 4.05237 4.06007 4.06507 4.07271 4.07820 4.10073 4.10681 4.11999 4.12885 4.13463 4.14356 4.15952 4.16469 4.17744 4.18098 4.19008 4.19815 4.21242 4.21810 4.22573 4.23713 4.25225 4.26028 4.27328 4.29112 4.29705 4.30078 4.30629 4.32265 4.32493 4.33413 4.33929 4.35222 4.36020 4.36370 4.37376 4.38140 4.38923 4.39912 4.40118 4.42095 4.43755 4.46497 4.49275 4.60971 4.61242 4.62682 4.63160 4.63539 4.64421 4.65605 4.66765 4.70683 4.71124 4.71742 4.72715 4.72975 4.74015 4.74586 4.74923 4.75827 4.75927 4.76373 4.78598 4.79598 4.80861 4.81933 4.82632 4.83775 4.84827 4.85013 4.85065 4.86147 4.86830 4.87857 4.88090 4.89225 4.89381 4.90486 4.91326 4.92334 4.94212 4.95003 4.95821 5.00414 5.01090 5.02305 5.04372 5.06523 5.07212 5.07412 5.07988 5.08172 5.09069 5.09356 5.10695 5.10945 5.11198 5.12246 5.14020 5.14383 5.14848 5.15804 5.16009 5.17080 5.17691 5.18291 5.19096 5.19559 5.19987 5.20329 5.21011 5.21654 5.21947 5.23391 5.24337 5.24526 5.25158 5.26250 5.26432 5.27267 5.28050 5.29052 5.29178 5.29284 5.30025 5.30763 5.31400 5.31898 5.32477 5.32943 5.34151 5.34387 5.35415 5.36146 5.36730 5.37242 5.37380 5.38349 5.38799 5.39454 5.39983 5.40583 5.41336 5.42257 5.42853 5.43071 5.43864 5.44120 5.44415 5.45239 5.45643 5.45751 5.46826 5.47058 5.47331 5.48531 5.49159 5.49562 5.50721 5.51783 5.52551 5.53548 5.53938 5.54391 5.55551 5.55723 5.56525 5.56771 5.57485 5.57727 5.58105 5.58414 5.58702 5.59343 5.59779 5.60432 5.60630 5.61395 5.61872 5.62420 5.63665 5.64461 5.64902 5.66601 5.66782 5.68565 5.68948 5.72062 5.72687 5.73137 5.73293 5.74262 5.74962 5.75342 5.75866 5.76216 5.78266 5.78811 5.80693 5.82024 5.82973 5.84021 5.85875 5.87100 5.88192 5.89602 5.91072 5.92798 5.93878 5.96130 5.97946 6.02919 6.16560 6.50720 6.53860 6.57685 6.59036 6.62428 6.62676 6.64756 6.65847 6.66767 6.68498 6.69662 6.73069 6.74492 6.75818 6.76180 6.77509 6.85389 6.85814 6.86723 6.90717 6.91119 6.91566 6.92767 6.94989 6.95782 6.97983 6.98329 6.99586 7.00181 7.00489 7.01002 7.01295 7.01943 7.02245 7.02683 7.03290 7.04980 7.05357 7.06247 7.06720 7.07992 7.08228 7.09352 7.10309 7.11000 7.12342 7.12787 7.13855 7.14971 7.16479 7.17600 7.26711 7.36796 7.39245 7.40169 7.45496 7.48653 7.68398 8.06649 8.09060 14.32798 14.34645 14.35481 14.37335 14.37686 14.38131 14.38474 14.38614 14.38675 14.39023 14.39553 14.39915 14.39987 14.40130 14.40939 14.41074 14.41157 14.41549 14.41643 14.41875 14.42554 14.42872 14.43401 14.43487 14.44086 14.44329 14.44525 14.44533 14.45009 14.45256 14.45874 14.46372 14.46681 14.47562 14.47824 14.48170 14.49293 14.49714 14.50976 14.51934 14.53287 14.54181 14.57414 14.58321 14.63148 14.65401 14.65509 14.65877 14.66122 14.66260 14.66703 14.67799 14.68326 14.68962 14.69701 14.70129 14.70809 14.72632 14.75587 14.81331 14.87522 14.99405 15.01563 15.02752 15.03469 15.03693 15.04407 15.05831 15.06262 15.06894 15.07610 15.08744 15.09260 15.09538 15.09706 16.07753 19.37193 19.37726 19.39365 19.40012 19.40552 19.41724 19.42655 19.44950 19.48555 19.49832 19.54897 19.59268 19.60160 19.63815 19.66333 49.98884 50.00081 50.00928 50.01776 50.02795 50.03072 50.04480 50.04756 50.05404 50.06520 50.07360 50.08738 50.09327 50.11321 50.25444 67.00949 67.07014 67.08033 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.290833 -0.496524 -0.476180 -0.441760 -1.287376 0.313654 0.236616 -0.724025 0.272318 -0.805763 0.610406 0.450130 0.515276 -0.603250 0.262778 -0.724384 0.465327 -0.716270 0.370507 0.347900 -0.578522 0.295612 0.282157 -0.730774 0.447165 0.309716 -0.529252 0.270176 0.258151 -0.898344 0.350271 0.605821 -0.903062 0.407949 0.531598 -0.698690 0.348170 0.380875 -0.610429 0.326416 0.284839 -0.684676 0.303039 0.320109 -0.788062 0.252439 0.528537 0.513188 0.545370 -0.00000 1.3824 -1.5183 3.7693 4.2923 -95.8279 -133.3463 -123.0709 -0.9408 1.3024 1.3750 21.5872 -15.9313 -5.6559 -0.9408 1.3024 1.3750 33.9679 -3.1973 74.0800 -8.4430 -48.7345 7.7928 19.2559 5.9837 13.6899 -21.8050 -3251.5915 -2875.9672 -1693.1122 -290.2334 -291.9854 283.8134 11.8050 127.5193 -47.5640 -1102.2451 -1038.2980 -853.4436 28.4404 18.1390 -33.6427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9472202 RMSD=3.397e-09 Dipole=-0.2171384,1.62071,-0.4218546 Quadrupole=6.9626711,-5.4975611,-1.4651101,4.0140219,-9.7548506,-7.6523922 PG=C01 [X(B1F3H30O15)] 0 1.3916023688 -0.9328503167 -0.9796388864 0 2.7732833257 -0.5784291415 -0.7560700108 0 1.1377042828 -0.8036423102 -2.3782960137 0 1.1930220268 -2.27299635 -0.6108361417 0 0.5342944147 -0.0833993773 -0.188402104 0 -0.087556619 -3.0641871714 -1.7320903018 0 -5.1390397741 -0.8961040051 2.5413143611 0 -0.6928396509 2.9513578195 -2.0127339531 0 -1.0742851538 3.7410729532 -2.408576855 0 -2.5025374028 -2.4130495207 1.4743876176 0 -2.6281298675 -2.2383940099 0.442319184 0 -0.0769232489 2.5551856067 -2.6852589537 0 -3.2363143907 -1.9007008547 1.9588213955 0 -0.830763774 -3.1032212466 -2.3566404463 0 -0.5095565536 -2.6046907661 -3.1163043983 0 -4.182745533 -0.8744767931 2.6353330105 0 -3.8568084749 0.0174345733 2.3218359294 0 1.6201769344 1.950639343 2.6581887808 0 2.1175923175 1.1144066028 2.5383362026 0 1.5643920723 2.3489779029 1.7727130978 0 1.1300816721 1.7273805003 -3.5255703416 0 1.0325134204 0.7795888128 -3.3356179646 0 2.0141246309 1.9315703544 -3.1781208811 0 -2.8220171159 -1.9097254907 -0.948323681 0 -2.1752313539 -2.3712501331 -1.5344902892 0 -2.6903237648 -0.9503127607 -1.0880667603 0 2.6895796273 -0.6060527598 2.2255609198 0 2.9405096448 -0.7552243737 1.3031864936 0 1.9274238285 -1.1854172995 2.3691857637 0 -1.9822262768 0.7251634082 -0.7904224155 0 -1.8210412921 1.5215953726 -1.3277135197 0 -1.0768908186 0.3770443926 -0.6200307623 0 -0.3133986738 -1.2455503074 2.1300101982 0 -0.5129095905 -0.4889336988 2.7222452772 0 0.0183768948 -0.8344011243 1.2978777502 0 -3.0155049787 1.3089603756 1.7632786542 0 -2.2267421094 1.4230017666 2.3257830966 0 -2.6842560595 1.182942618 0.8513643843 0 3.4337585597 1.8529664433 -1.812498416 0 3.4133988832 0.9277878354 -1.5003057085 0 4.3593832456 2.0970113561 -1.910274281 0 1.3263845357 2.5576756846 -0.0926858586 0 2.1266890396 2.5878092919 -0.6470531329 0 0.6025996037 2.9337779218 -0.6299700779 0 -0.7509726433 1.1556114344 3.4390622027 0 -0.8870652017 1.3026487066 4.3802061389 0 0.8886599569 0.826614113 -0.0901171995 0 0.139893614 1.5517094753 3.2048055556 0 -1.6059054547 -2.009067577 1.7665660315