Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF30 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 -1 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2719,.1286,-1.9273;-.0327,-1.0288,-2.6892;1.5311,.6052,-2.3379;-.7016,1.1106,-2.2385;.2176,-.1291,-.5054;-2.4732,.1182,1.9748;.841,3.7084,-.748;.843,-3.545,-1.3237;.6708,-2.9025,-2.0209;.0861,1.8926,3.1854;.9863,1.93,2.8423;.0625,-3.4704,-.7551;-.0198,1.0117,3.6225;-2.7422,-.708,2.4015;-2.4317,-1.3984,1.7994;1.7972,3.5198,-.8707;1.8219,2.8894,-1.5964;-3.3539,.6881,-1.2791;-2.5179,.928,-1.6993;-3.2165,.9062,-.3519;-.4794,-.5428,4.15;.0406,-1.2625,3.7475;-1.358,-.6409,3.7442;4.0068,-.0332,-.3234;3.6228,.6517,.2601;3.6437,.1808,-1.188;2.3345,1.7244,1.0706;1.6121,1.1507,.7934;2.2308,2.4955,.4646;-3.03,-2.0094,-1.8281;-3.3055,-1.0937,-1.6203;-2.324,-1.8953,-2.471;-1.411,-2.3918,.3152;-2.099,-2.418,-.3874;-.9214,-1.5818,.0969;-1.4234,1.5676,1.0477;-.9124,1.7741,1.8798;-.8383,.9736,.5444;2.1092,-1.8167,.4023;1.9364,-2.5349,-.2374;2.9383,-1.3484,.157;.6887,-2.6556,2.7044;1.3305,-2.3482,2.0442;-.0754,-2.9156,2.1813;-.9271,3.7415,-.6431;-1.1487,3.2988,-1.4657;.9418,-.7154,-.1804;-1.1654,3.0822,.0389; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521611/Gau-296111.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521611/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF30/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 14H2OBF3OH CONF30 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 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 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 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 -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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 13 14 14 15 16 16 18 18 18 21 21 22 24 24 24 25 27 27 30 30 30 33 33 36 36 36 39 39 39 39 42 42 45 45 2 3 4 5 19 35 38 47 14 36 16 45 9 12 40 11 13 37 21 15 23 33 17 29 19 20 31 22 23 42 25 26 41 27 28 29 31 32 34 34 35 37 38 48 40 41 43 47 43 44 46 48 1.4187 1.4076 1.4174 1.446 1.9035 1.9418 1.8528 0.9868 0.968 2.0155 0.9823 1.7716 0.9636 0.9686 1.8428 0.9641 0.9891 1.6479 1.7046 0.9673 1.9297 2.0571 0.9616 1.7379 0.9659 0.9623 1.8148 0.9749 0.9727 1.8571 0.9782 0.9618 1.7613 1.8621 0.9632 0.9863 0.9786 0.9616 1.7633 0.9838 0.9713 0.9981 0.974 1.838 0.9772 0.9833 1.8933 1.7074 0.9708 0.9617 0.9602 0.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 35 35 38 14 9 9 12 11 11 13 6 6 15 14 7 7 17 19 19 20 13 13 22 14 25 25 26 24 25 25 28 16 31 31 32 15 15 34 30 6 6 6 37 37 38 40 40 40 41 41 43 8 24 22 22 43 39 7 7 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 23 24 24 24 25 27 27 27 29 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 39 39 39 40 41 42 42 42 43 45 45 45 3 4 5 4 5 5 19 35 38 47 38 47 47 36 12 40 40 13 37 37 15 23 23 33 17 29 29 20 31 31 22 23 23 21 26 41 41 27 28 29 29 27 32 34 34 34 35 35 33 37 38 48 38 48 48 41 43 47 43 47 47 39 39 43 44 44 42 46 48 48 108.155 107.4434 112.0012 108.4089 112.3837 108.2766 121.7848 117.4107 118.1955 113.7159 86.2824 83.3279 125.8136 164.006 103.2581 99.6118 95.1507 106.967 106.6567 102.7763 104.2173 94.4528 103.1609 162.3829 104.186 105.0764 100.785 103.8457 97.9876 113.5688 113.6802 101.911 103.599 160.3406 103.4297 97.0064 100.5077 159.1502 92.8942 104.8167 102.1249 163.576 103.7438 101.0702 100.7295 100.4332 90.5497 102.3727 161.1968 91.8265 96.4286 156.6604 104.4443 102.4306 97.7419 109.6246 106.7748 97.4523 134.173 100.6163 101.2911 153.347 159.2526 112.0355 103.3582 103.9439 161.9213 99.8414 105.7772 103.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 16 10 4 21 18 5 10 5 5 36 16 10 4 21 18 5 10 5 5 36 7 13 19 22 31 35 37 38 47 48 7 13 19 22 31 35 37 38 47 48 45 21 18 42 30 33 36 36 39 45 45 21 18 42 30 33 36 36 39 45 1 1 10 1 1 6 7 7 35 1 1 1 10 1 1 6 7 7 35 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5837 171.4943 171.8885 165.0511 188.3835 179.7959 179.1174 175.8723 166.5094 180.4547 189.8517 190.4134 191.5504 179.7064 180.5465 169.9841 176.6498 179.536 180.3212 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 38 38 47 47 1 1 1 35 35 35 47 47 47 1 1 1 35 35 35 38 38 38 36 36 14 14 14 9 11 11 37 37 11 11 11 13 13 13 17 17 29 29 9 12 6 23 6 15 14 14 7 17 19 19 20 20 13 13 23 23 13 22 26 41 25 26 24 24 25 28 31 32 15 35 6 6 37 37 38 38 41 43 47 40 43 47 40 41 47 22 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 10 10 10 10 10 10 10 10 10 10 16 16 16 16 8 8 14 14 14 14 15 15 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 25 25 27 27 30 30 33 33 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 18 18 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 14 14 36 36 36 12 21 21 21 21 36 36 36 36 36 36 45 45 45 45 40 40 15 15 23 23 33 33 29 29 30 30 30 30 42 42 42 42 23 23 25 25 41 41 27 27 29 29 34 34 34 34 45 45 45 45 45 45 40 40 40 41 41 41 43 43 43 43 43 19 19 19 35 38 47 35 38 47 35 38 47 20 31 15 34 15 34 15 34 6 37 48 6 37 48 6 37 48 40 41 43 40 41 43 40 41 43 15 23 37 38 48 40 22 23 22 23 6 38 48 6 38 48 46 48 46 48 39 39 33 33 21 21 34 35 27 27 32 34 32 34 43 44 43 44 14 14 27 27 39 39 28 29 16 16 33 33 30 30 7 46 7 46 7 46 8 8 8 24 24 24 42 42 42 39 39 69.131 -174.2022 -52.0216 -25.6258 -126.8787 69.2423 -147.621 111.1261 -52.753 92.6638 -8.5891 -172.4682 75.0714 -39.4342 -131.7754 -29.6949 -10.5981 91.4824 115.8259 -142.0936 127.9859 -137.9692 -32.9342 8.8867 102.9316 -152.0334 -70.012 24.0329 129.0679 -52.1297 59.6357 -160.5858 63.8591 175.6245 -44.597 142.441 -105.7936 33.985 -48.6817 56.111 -73.2677 31.4904 158.5975 -101.1558 -26.1173 -134.7736 84.0189 -24.6374 134.1673 37.5425 -62.9811 23.2977 -73.3271 -173.8507 -12.3314 93.3456 -115.5261 -9.8491 72.3532 -32.054 18.7181 -79.4163 -47.5547 58.1808 -102.9032 -0.2148 74.3289 -33.7113 -14.5724 87.0635 -121.0852 -19.4493 4.443 -104.7616 109.8857 0.6811 55.898 -62.353 51.5899 -51.0164 42.2032 -62.9135 16.1502 -87.201 75.6826 -20.647 -59.3242 47.1429 98.0174 5.1297 -164.3704 -62.8472 57.6342 159.1574 -48.1817 53.3416 -138.0209 70.3172 -33.9041 119.3423 -99.9772 17.3997 -52.9881 165.5741 48.4509 -102.7285 8.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 592 A 916 611 2125.3904772731 48 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= 592 RedAO= T EigKep= 7.49D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 35 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00300 0.00320 0.00404 0.00437 0.00483 0.00526 0.00609 0.00633 0.00680 0.00699 0.00754 0.00807 0.00850 0.01066 0.01098 0.01234 0.01335 0.01367 0.01450 0.01540 0.01642 0.01875 0.02042 0.02162 0.02282 0.02400 0.02682 0.02789 0.02929 0.03169 0.03273 0.03533 0.03760 0.04044 0.04226 0.04249 0.04413 0.04518 0.04616 0.04678 0.04808 0.04946 0.05023 0.05103 0.05207 0.05409 0.05456 0.05717 0.05804 0.05844 0.05960 0.06025 0.06131 0.06244 0.06344 0.06518 0.06536 0.06813 0.06873 0.06938 0.06973 0.07215 0.07282 0.07358 0.07536 0.07753 0.07851 0.08034 0.08121 0.08311 0.08442 0.08708 0.08995 0.09084 0.09486 0.09578 0.09926 0.10027 0.10332 0.10635 0.10926 0.11099 0.11133 0.11716 0.12061 0.12194 0.12833 0.13468 0.13946 0.14270 0.15460 0.15967 0.16059 0.16862 0.17485 0.18405 0.19232 0.19911 0.20914 0.22276 0.22593 0.25831 0.27583 0.38620 0.40317 0.41709 0.43496 0.45533 0.45845 0.47358 0.48490 0.49137 0.49936 0.50014 0.50347 0.50534 0.50854 0.51042 0.51218 0.51354 0.51888 0.52199 0.52518 0.52694 0.53423 0.53660 0.54332 0.54640 0.54841 0.54925 0.55112 0.55140 0.55231 0.55391 0.55493 0.58367 1.09063 -2.38304425e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.001581 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162856e-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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 13 14 14 15 16 16 18 18 18 21 21 22 24 24 24 25 27 27 30 30 30 33 33 36 36 36 39 39 39 39 42 42 45 45 2 3 4 5 19 35 38 47 14 36 16 45 9 12 40 11 13 37 21 15 23 33 17 29 19 20 31 22 23 42 25 26 41 27 28 29 31 32 34 34 35 37 38 48 40 41 43 47 43 44 46 48 1.4313 1.422 1.4272 1.4463 1.8617 1.897 1.8506 0.9896 0.9726 1.9816 0.9813 1.8306 0.9692 0.972 1.8589 0.9717 0.9857 1.7024 1.7853 0.9718 1.9218 2.0159 0.9668 1.804 0.9694 0.9681 1.8483 0.9769 0.9762 1.885 0.9785 0.9674 1.8084 1.9166 0.9718 0.9842 0.9797 0.9669 1.7996 0.9844 0.9766 0.9966 0.9767 1.9091 0.9789 0.9825 1.8971 1.7231 0.9734 0.9682 0.9646 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 35 35 38 14 9 9 12 11 11 13 6 6 15 14 7 7 17 19 19 20 13 13 22 14 25 25 26 24 25 25 28 16 31 31 32 15 15 34 30 6 6 6 37 37 38 40 40 40 41 41 43 8 24 22 22 43 39 7 7 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 23 24 24 24 25 27 27 27 29 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 39 39 39 40 41 42 42 42 43 45 45 45 3 4 5 4 5 5 19 35 38 47 38 47 47 36 12 40 40 13 37 37 15 23 23 33 17 29 29 20 31 31 22 23 23 21 26 41 41 27 28 29 29 27 32 34 34 34 35 35 33 37 38 48 38 48 48 41 43 47 43 47 47 39 39 43 44 44 42 46 48 48 108.6406 107.5379 111.505 108.2753 111.817 108.923 124.1541 114.9955 114.8687 112.1345 83.4324 83.0936 132.4973 162.9077 103.0466 99.313 96.4313 106.631 104.2413 103.4622 103.6636 97.025 103.6801 160.2129 104.3427 103.0273 99.8402 103.1588 95.2724 119.7064 113.7172 101.4359 102.7717 160.2987 102.9502 97.8525 100.5894 155.4941 91.6215 99.9528 101.8868 158.5107 103.9912 100.0339 101.2193 102.1265 92.7144 102.2171 157.2591 91.8823 96.4585 158.3151 102.9523 101.4717 97.0771 109.47 106.2337 99.446 138.2692 99.0796 95.6504 149.633 155.0139 113.418 105.5109 103.7745 159.3582 96.3024 107.9879 102.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 16 10 4 21 18 5 10 5 5 36 16 10 4 21 18 5 10 5 5 7 13 19 22 31 35 37 38 47 48 7 13 19 22 31 35 37 38 47 45 21 18 42 30 33 36 36 39 45 45 21 18 42 30 33 36 36 39 1 1 10 1 1 6 7 7 35 1 1 1 10 1 1 6 7 7 35 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2735 170.0137 169.6505 161.6291 188.7097 176.8413 177.9777 178.5206 163.1264 178.8232 192.4245 192.6811 193.2064 179.0222 183.0075 166.3662 179.0643 178.6849 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 38 38 47 47 1 1 1 35 35 35 47 47 47 1 1 1 35 35 35 38 38 38 36 36 14 14 14 9 11 11 37 37 11 11 11 13 13 13 17 17 29 29 9 12 6 23 6 15 14 14 7 17 19 19 20 20 13 13 23 23 13 22 26 41 25 26 24 24 25 28 31 32 15 35 6 6 37 37 38 38 41 43 47 40 43 47 40 41 47 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 10 10 10 10 10 10 10 10 10 10 16 16 16 16 8 8 14 14 14 14 15 15 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 25 25 27 27 30 30 33 33 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 4 4 4 5 5 5 5 5 5 5 5 5 18 18 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 14 14 36 36 36 12 21 21 21 21 36 36 36 36 36 36 45 45 45 45 40 40 15 15 23 23 33 33 29 29 30 30 30 30 42 42 42 42 23 23 25 25 41 41 27 27 29 29 34 34 34 34 45 45 45 45 45 45 40 40 40 41 41 41 43 43 43 43 19 19 19 35 38 47 35 38 47 35 38 47 20 31 15 34 15 34 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-19.3191 -67.0284 39.5549 102.2262 6.7125 -159.7928 -62.4809 57.6086 154.9205 -46.2104 51.1016 -135.9089 66.0657 -32.7003 116.1622 -96.5047 12.7015 -57.3752 154.6317 44.1955 -104.1628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0608149427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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0.000000 1.418738 0.000000 1.407587 2.288799 0.000000 1.417379 2.286342 2.291363 0.000000 1.446006 2.375046 2.371161 2.320644 0.000000 4.770972 5.387470 5.905206 4.677151 3.667889 0.000000 3.811713 5.193444 3.554394 3.368951 3.895315 5.593482 0.000000 3.766453 2.993828 4.327435 4.989755 3.567857 5.941151 7.276240 0.000000 3.058703 2.110106 3.625576 4.246880 3.192794 5.913993 6.734473 0.963579 0.000000 5.411633 6.561981 5.852591 5.536368 4.210343 3.341260 4.397589 7.104483 7.102166 0.000000 5.148247 6.355343 5.374677 5.416251 4.004783 4.000379 4.009295 6.881351 6.863214 0.964054 0.000000 3.790857 3.116297 4.612224 4.875416 3.354210 5.173027 7.220852 0.968578 1.514830 6.655075 6.554321 0.000000 5.627192 6.633365 6.172348 5.901428 4.289284 3.087413 5.207215 6.780412 6.902617 0.989124 1.569812 6.265729 0.000000 5.340747 5.775817 6.515246 5.385305 4.188847 0.968029 6.501049 5.897500 6.001876 3.921392 4.588603 5.045943 3.443789 0.000000 4.850743 5.102912 6.069280 5.058985 3.733989 1.527298 6.578712 5.008602 5.146140 4.369375 4.883528 4.127921 3.866467 0.967275 0.000000 3.865603 5.229214 3.273912 3.730862 3.992821 6.156588 0.982274 7.143375 6.621019 4.693320 4.119640 7.203131 5.457209 7.013399 7.014392 0.000000 3.183387 4.470550 2.419133 3.153512 3.588197 6.235433 1.533757 6.514235 5.920477 5.183821 4.617460 6.652109 5.844225 7.053778 6.928930 0.961562 0.000000 3.725543 3.995802 4.999110 2.851937 3.744584 3.418812 5.196261 5.961151 5.444349 5.763337 6.112719 5.407307 5.936861 3.983703 3.831559 5.892252 5.633367 0.000000 2.911057 3.314389 4.111779 1.903456 3.166354 3.762540 4.462963 5.607554 4.994402 5.618875 5.823212 5.186069 5.879552 4.420757 4.202393 5.101404 4.763586 0.965871 0.000000 3.905819 4.398129 5.155045 3.150504 3.590056 2.566552 4.946965 6.102247 5.692343 4.938929 5.377250 5.483477 5.101577 3.226748 3.248873 5.677755 5.555802 0.962310 1.517829 0.000000 6.160249 6.870992 6.888655 6.602776 4.725498 3.023817 6.618668 6.381566 6.706061 2.679836 3.158006 5.737995 1.704646 2.864428 3.173167 6.847976 7.077935 6.265189 6.366535 5.464299 0.000000 5.847367 6.441355 6.537767 6.481910 4.404945 3.371645 6.749820 5.618837 6.030005 3.205130 3.450466 5.014838 2.278419 3.140626 3.150572 6.876294 6.997755 6.371335 6.404031 5.667212 0.974910 0.000000 5.951039 6.579978 6.847816 6.268348 4.561187 2.225014 6.628138 6.242045 6.516727 2.969246 3.594241 5.501631 2.129897 1.929652 2.347155 6.968777 7.148217 5.566275 5.782606 4.756679 0.972722 1.530550 0.000000 4.067858 4.785928 3.254951 5.210063 3.794716 6.877105 4.919508 4.831488 4.716259 5.602862 4.795766 5.249577 5.733739 7.309566 6.915524 4.219647 3.864715 7.457380 6.737087 7.284133 6.355867 5.814966 6.759870 0.000000 4.035635 4.988435 3.335720 5.015402 3.576412 6.354984 4.254185 5.277138 5.152598 4.754531 3.905551 5.540549 4.970353 6.851868 6.574921 3.582968 3.420161 7.144523 6.451654 6.871324 5.778091 5.353318 6.214365 0.978226 0.000000 3.452287 4.151224 2.442472 4.566199 3.507145 6.886505 4.526854 4.663121 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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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1541,-1.4666,-.0285;.4987,-2.7385,.0101;2.2419,-1.4879,.887;1.6796,-1.2934,-1.3441;.234,-.3873,.255;-1.873,1.5862,-2.0045;3.6473,1.1695,-.7075;-1.7434,-2.9483,1.7823;-.9584,-3.1622,1.2559;-.01,3.6493,-.0709;.5542,3.3177,.6474;-2.2875,-2.431,1.1649;-.9397,3.5932,.2517;-2.8293,1.5314,-1.8361;-2.9373,.6673,-1.4047;3.8924,1.0079,.2288;3.6796,.0762,.3748;-.0995,-.8478,-3.4681;.6329,-1.0396,-2.8626;-.2933,.0841,-3.2913;-2.6686,3.2079,.4751;-2.8319,2.4958,1.1237;-2.8826,2.7787,-.3751;1.8026,-.147,3.5235;1.8348,.7103,3.0528;2.1946,-.7595,2.8855;1.6499,1.8808,1.5465;1.1325,1.2177,1.0597;2.5413,1.7795,1.1419;-1.6366,-2.8034,-2.1932;-1.2188,-2.1588,-2.8012;-.9014,-3.1283,-1.6558;-2.5033,-.9891,-.3407;-2.4391,-1.6754,-1.0434;-1.5703,-.7255,-.2233;.0948,1.579,-1.7711;.0704,2.435,-1.2613;.1192,.9045,-1.0652;-.7862,-.5655,2.7619;-1.0789,-1.4993,2.7385;.0446,-.4956,3.2817;-3.1117,.8206,1.9413;-2.3276,.4824,2.4086;-3.234,.1943,1.2131;2.8635,1.1778,-2.3618;2.7689,.2209,-2.439;-.1259,-.4362,1.1755;1.9385,1.4785,-2.2564; 0.2210588 0.2061919 0.1981023 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 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= 592 RedAO= T EigKep= 6.91D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 4.07346645e-01 -1.35686851e+00 4.89865990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.000038373 -0.000363047 0.003408091 -0.001919453 -0.009602114 -0.001596736 0.009232904 0.003470581 0.000885811 -0.007982610 0.007029283 -0.000168091 -0.001101172 0.000181648 0.005718956 0.001236653 0.004010071 -0.002927921 -0.001904687 0.001365057 -0.000073928 0.003205516 -0.002034933 0.001519943 -0.001674447 0.004009755 -0.004124855 -0.001487391 0.001815634 0.001109555 0.004246826 0.000521498 -0.001253867 -0.003930402 0.000227722 0.002375566 0.001179321 -0.000410252 0.001150035 -0.001223706 -0.000416435 0.004931883 0.001254013 -0.003386830 -0.003397953 0.002362097 0.001705810 0.001774448 -0.000066626 -0.003384229 -0.003860697 -0.003433442 -0.002663739 -0.001316619 0.005204400 0.001796800 -0.002013356 0.001004722 0.002335841 0.004229992 0.000618702 0.001610205 0.002810568 0.001431710 -0.002467086 -0.000572119 -0.003091031 -0.000972718 -0.001210703 0.002016040 -0.002133237 0.001525603 -0.000578592 0.002499816 0.001457519 -0.001779930 0.001383586 -0.004339720 0.001917144 -0.000263958 0.003456459 -0.003926227 -0.003077160 -0.002102322 -0.000007551 0.001262489 -0.000176796 -0.001596416 -0.002537959 0.001058789 -0.001564292 0.002171125 0.000085593 0.003395071 0.000606905 -0.003317174 0.000794966 -0.002708308 0.003856167 -0.000835533 -0.000610695 -0.000157775 0.002752567 0.004184516 -0.002014068 -0.004326715 0.000680372 0.000408902 -0.000812478 -0.000246501 -0.001111659 0.002809013 -0.002700783 -0.002866503 -0.000684652 -0.000035002 0.003094989 0.000993405 -0.001826485 -0.001247517 0.001279221 -0.001030147 -0.000108899 0.000252645 0.000814700 0.004576734 0.002793721 0.000897697 -0.003442205 -0.003697759 -0.001307967 -0.003663994 0.001647190 0.003596421 0.001031486 -0.001302479 -0.002645777 -0.003803799 -0.000926969 0.001033289 -0.001637699 -0.001734915 -0.002385461 0.002039883 0.009602114 0.002719055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.38695344124 -1471.38697433602 -0.000020894781 -1471.38697425880 0.000000077222 -1471.38697462667 -0.000000367867 -1471.38697462928 -0.000000002614 -1471.38697462970 -0.000000000419 -1471.38697462972 -0.000000000023 -1471.38697463 7 1.466806675233e+03 -7.810753444243e+03 2.719418372431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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) PT61626.900S Tue Nov 5 20:26:03 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 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 1.173852 -0.457595 -0.406275 -0.510770 -1.198068 0.334810 0.392866 -0.557881 0.278261 -0.745158 0.307702 0.315284 0.434119 -0.667673 0.350067 -0.664234 0.262794 -0.549606 0.255807 0.296858 -0.717726 0.392336 0.330166 -0.595367 0.355230 0.260234 -0.717018 0.292042 0.420300 -0.641461 0.370213 0.263947 -0.904338 0.491094 0.356449 -0.989784 0.505544 0.411898 -0.943370 0.400270 0.450365 -0.617163 0.359359 0.280608 -0.618333 0.253485 0.513665 0.392196 -1.00000 -24.57401 -24.56909 -24.56762 -19.04903 -19.04861 -19.04754 -19.04727 -19.04402 -19.04344 -19.04254 -19.04005 -19.03991 -19.03948 -19.03545 -19.02766 -19.02568 -19.01901 -19.00939 -6.78253 -1.12378 -1.08250 -1.07860 -0.95352 -0.94596 -0.94242 -0.93832 -0.93637 -0.93469 -0.92995 -0.92832 -0.92510 -0.92271 -0.91672 -0.91430 -0.91368 -0.90629 -0.89204 -0.50604 -0.47041 -0.46711 -0.46220 -0.45810 -0.45313 -0.45134 -0.44935 -0.44742 -0.44539 -0.44277 -0.43818 -0.43697 -0.43306 -0.43131 -0.42462 -0.42184 -0.41538 -0.36917 -0.35314 -0.34833 -0.34669 -0.34334 -0.33714 -0.33636 -0.33262 -0.32793 -0.32431 -0.31966 -0.31556 -0.31268 -0.30859 -0.30314 -0.29977 -0.29795 -0.29625 -0.29168 -0.28584 -0.27741 -0.25678 -0.25056 -0.24627 -0.24542 -0.24181 -0.24023 -0.23878 -0.23535 -0.23416 -0.23307 -0.22748 -0.22411 -0.22162 -0.21822 -0.20371 0.06906 0.09479 0.09628 0.10546 0.13818 0.13979 0.14310 0.14708 0.14983 0.17595 0.18202 0.18678 0.18854 0.18956 0.19295 0.19484 0.19972 0.21821 0.22488 0.22540 0.22993 0.23256 0.23435 0.23623 0.23859 0.23925 0.24352 0.24571 0.25057 0.25295 0.26142 0.26295 0.26436 0.27142 0.27480 0.28272 0.28547 0.29032 0.29098 0.29539 0.29643 0.29838 0.30116 0.30477 0.30596 0.31065 0.31179 0.31371 0.31776 0.31812 0.32222 0.32239 0.32434 0.32896 0.33309 0.33719 0.33916 0.33945 0.34251 0.34419 0.34598 0.34835 0.35273 0.35444 0.35666 0.35947 0.36630 0.36912 0.37381 0.37762 0.38349 0.38466 0.39153 0.39628 0.40425 0.41547 0.41651 0.42901 0.43438 0.44014 0.44217 0.44869 0.45509 0.45765 0.46005 0.47441 0.47715 0.50038 0.50270 0.50862 0.51420 0.51794 0.53502 0.54543 0.55132 0.56408 0.57401 0.57707 0.58185 0.58716 0.59194 0.59763 0.60058 0.60765 0.61213 0.61547 0.62457 0.62815 0.62915 0.63224 0.63488 0.63934 0.64883 0.65460 0.65955 0.66548 0.67159 0.67420 0.68074 0.68244 0.69039 0.69341 0.69540 0.69935 0.71200 0.72121 0.72346 0.73217 0.73700 0.74170 0.75233 0.75566 0.75787 0.77467 0.78099 0.78277 0.79582 0.80822 0.82623 0.84338 0.89171 0.93485 1.01402 1.02402 1.03141 1.03843 1.04411 1.05275 1.06414 1.06655 1.07245 1.07675 1.08055 1.08609 1.09133 1.09388 1.09936 1.10328 1.10645 1.11337 1.11801 1.12211 1.12677 1.13512 1.13863 1.13987 1.15361 1.15881 1.16265 1.16439 1.16863 1.17474 1.17999 1.18496 1.19612 1.20266 1.20860 1.21481 1.21627 1.22810 1.23526 1.24455 1.24629 1.25993 1.26743 1.27994 1.29764 1.32249 1.33796 1.34283 1.34864 1.35343 1.36408 1.37781 1.38091 1.39215 1.39305 1.39868 1.40174 1.40459 1.42597 1.43451 1.43571 1.44046 1.44514 1.45312 1.45576 1.45890 1.46910 1.47469 1.47690 1.48204 1.48469 1.48918 1.49068 1.49955 1.50284 1.51190 1.51526 1.52405 1.53095 1.54399 1.55030 1.55995 1.56565 1.56942 1.57536 1.58361 1.59337 1.59804 1.61057 1.61224 1.61572 1.62877 1.63793 1.64143 1.65745 1.66282 1.67370 1.67663 1.68633 1.69802 1.69873 1.70484 1.71574 1.72811 1.72875 1.74007 1.75518 1.76076 1.77295 1.77752 1.77945 1.79911 1.79998 1.80109 1.82321 1.82934 1.83543 1.83851 1.84552 1.85687 1.86845 1.87209 1.87606 1.88494 1.89191 1.90379 1.92029 1.94060 1.95213 1.95975 1.96743 1.99698 2.12431 2.13670 2.15243 2.17795 2.18776 2.20612 2.21601 2.21723 2.25557 2.27340 2.28838 2.30333 2.30573 2.33294 2.34062 2.34318 2.35852 2.36562 2.37008 2.38186 2.39151 2.39781 2.41226 2.42346 2.43514 2.44711 2.45239 2.46088 2.47599 2.48975 2.50757 2.52634 2.53176 2.53755 2.58991 2.64956 2.67778 2.68238 2.70424 2.71483 2.72397 2.73520 2.74785 2.76865 2.78464 2.79001 2.79808 2.79887 2.80974 2.81885 2.83059 2.84212 2.86061 2.87225 2.88605 2.88746 2.91437 2.92625 2.93960 2.94816 2.98080 2.99780 3.03712 3.05432 3.14694 3.17088 3.17653 3.17974 3.18241 3.18899 3.19516 3.20079 3.20618 3.20798 3.21041 3.21336 3.21754 3.21984 3.22378 3.22593 3.23226 3.23566 3.23957 3.24620 3.24957 3.25328 3.25694 3.25964 3.26327 3.27584 3.27853 3.30330 3.30907 3.32068 3.34272 3.39494 3.41148 3.41745 3.42073 3.43072 3.43855 3.44773 3.45120 3.46229 3.46840 3.47790 3.48387 3.48438 3.49506 3.65838 3.76891 3.77490 3.78427 3.78731 3.79319 3.79803 3.81010 3.81868 3.83084 3.84339 3.86313 3.86477 3.87198 3.88886 3.88915 3.90270 3.92292 3.92917 3.93293 3.93762 3.97121 3.98616 3.98971 3.99447 3.99842 4.00542 4.01037 4.01624 4.01955 4.03079 4.03489 4.04074 4.04396 4.04797 4.06580 4.10160 4.11583 4.13567 4.17977 4.29817 4.31446 4.47430 4.73996 4.75642 5.09694 5.11515 5.11642 5.11917 5.12976 5.13350 5.13888 5.14249 5.15610 5.16974 5.19443 5.24438 5.25956 5.30692 5.35600 5.44789 5.46456 5.47970 5.48073 5.49085 5.49746 5.50979 5.52020 5.52422 5.53288 5.54980 5.57589 5.58771 5.59953 5.61219 5.71091 5.72629 5.73000 5.73889 5.74829 5.76027 5.76426 5.76942 5.78054 5.78198 5.80024 5.80825 5.82442 5.86671 5.90460 6.48095 6.50316 6.51850 6.52590 6.56229 6.58530 6.61009 6.73616 6.78568 14.68553 49.97966 49.98706 49.99117 49.99643 50.00717 50.00850 50.01012 50.01595 50.02694 50.03118 50.03823 50.04305 50.04994 50.06966 50.08445 66.93530 66.95260 66.96792 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 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 1.284923 -0.457817 -0.408112 -0.556470 -1.272114 0.334155 0.367102 -0.550012 0.278052 -0.738380 0.332711 0.306002 0.408351 -0.666436 0.349580 -0.653604 0.270836 -0.544295 0.236304 0.313711 -0.696451 0.373654 0.329120 -0.575653 0.336518 0.264548 -0.734365 0.316364 0.397907 -0.631927 0.356371 0.269665 -0.912372 0.475840 0.365977 -0.984547 0.492511 0.423266 -0.905467 0.385915 0.423588 -0.625787 0.351701 0.299458 -0.581905 0.250476 0.536217 0.364895 -1.00000 7.33379780e-01 -1.55314336e+00 3.65150630e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8641 -3.9477 0.0928 4.3667 -173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512 -4.4045 -1.1593 5.5637 0.1937 -0.0709 -0.3512 9.5165 -69.5897 4.1643 57.2497 -63.6999 -9.8180 9.5612 7.3757 6.3070 12.4328 -3824.4201 -3387.9484 -3176.7583 -18.0306 40.2304 11.9697 3.5916 -64.1594 -24.9270 -1258.7926 -1214.6389 -1011.5354 19.4707 24.3313 -70.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3869746 5.536E-9 2.341E-5 2.9100546,-1.4009575,-1.509097,-2.519788,1.0668907,0.7335975 C01 [X(B1F3H29O15)] 0.235944 -0.249452 -1.6833115 0.000106690 -0.000121795 0.000018397 0.000016922 0.000035216 0.000025094 -0.000028394 -0.000006004 0.000009078 -0.000055568 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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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3324,.1434,-1.789;.0384,-1.0364,-2.5442;1.5999,.6411,-2.1985;-.6575,1.1192,-2.1129;.2899,-.1135,-.3663;-2.5033,.1,1.9984;.8399,3.6855,-.882;.7682,-3.5264,-1.3281;.5828,-2.8375,-1.9841;.1201,1.9058,3.1485;.983,1.9092,2.7015;.0161,-3.4549,-.7164;.0464,1.0394,3.6128;-2.729,-.7301,2.4522;-2.4241,-1.4181,1.8373;1.7864,3.4505,-.9907;1.7843,2.7503,-1.6573;-3.2824,.7463,-1.1933;-2.449,.9935,-1.6223;-3.1447,1.0142,-.2732;-.452,-.5799,4.1758;.0388,-1.3112,3.7531;-1.3402,-.6581,3.7786;3.92,.0345,-.412;3.5488,.6747,.2283;3.4551,.2534,-1.2317;2.1595,1.6862,1.0769;1.4719,1.1197,.6886;2.1342,2.4712,.4839;-2.8283,-1.9204,-1.8968;-3.1853,-1.0418,-1.6511;-2.0636,-1.7152,-2.4517;-1.3695,-2.3272,.3794;-2.0271,-2.3767,-.3514;-.8791,-1.5112,.1614;-1.5137,1.5347,1.0555;-1.0079,1.7731,1.8804;-.8942,.9473,.5811;2.1772,-1.9088,.39;1.9882,-2.6102,-.2662;2.9855,-1.4189,.1219;.5849,-2.6928,2.5928;1.3038,-2.4311,1.991;-.1662,-2.8464,2.0015;-.9862,3.6856,-.753;-1.1477,3.1453,-1.5355;.9896,-.7528,-.0818;-1.2375,3.0868,-.0213; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF30 gas EM64L-G16RevC.01 138 C1[X(BF3H29O15)] 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 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3324,.1434,-1.789;.0384,-1.0364,-2.5442;1.5999,.6411,-2.1985;-.6575,1.1192,-2.1129;.2899,-.1135,-.3663;-2.5033,.1,1.9984;.8399,3.6855,-.882;.7682,-3.5264,-1.3281;.5828,-2.8375,-1.9841;.1201,1.9058,3.1485;.983,1.9092,2.7015;.0161,-3.4549,-.7164;.0464,1.0394,3.6128;-2.729,-.7301,2.4522;-2.4241,-1.4181,1.8373;1.7864,3.4505,-.9907;1.7843,2.7503,-1.6573;-3.2824,.7463,-1.1933;-2.449,.9935,-1.6223;-3.1447,1.0142,-.2732;-.452,-.5799,4.1758;.0388,-1.3112,3.7531;-1.3402,-.6581,3.7786;3.92,.0345,-.412;3.5488,.6747,.2283;3.4551,.2534,-1.2317;2.1595,1.6862,1.0769;1.4719,1.1197,.6886;2.1342,2.4712,.4839;-2.8283,-1.9204,-1.8968;-3.1853,-1.0418,-1.6511;-2.0636,-1.7152,-2.4517;-1.3695,-2.3272,.3794;-2.0271,-2.3767,-.3514;-.8791,-1.5112,.1614;-1.5136,1.5347,1.0555;-1.0079,1.7731,1.8804;-.8942,.9473,.5811;2.1772,-1.9088,.39;1.9882,-2.6102,-.2662;2.9855,-1.4189,.1219;.5849,-2.6928,2.5928;1.3038,-2.4311,1.991;-.1662,-2.8464,2.0015;-.9862,3.6856,-.753;-1.1477,3.1453,-1.5355;.9896,-.7528,-.0818;-1.2375,3.0868,-.0213; Optimization 14H2OBF3OH CONF30 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF30/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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 13 14 14 15 16 16 18 18 18 21 21 22 24 24 24 25 27 27 30 30 30 33 33 36 36 36 39 39 39 39 42 42 45 45 2 3 4 5 19 35 38 47 14 36 16 45 9 12 40 11 13 37 21 15 23 33 17 29 19 20 31 22 23 42 25 26 41 27 28 29 31 32 34 34 35 37 38 48 40 41 43 47 43 44 46 48 1.4313 1.422 1.4272 1.4463 1.8617 1.897 1.8506 0.9896 0.9726 1.9816 0.9813 1.8306 0.9692 0.972 1.8589 0.9717 0.9857 1.7024 1.7853 0.9718 1.9218 2.0159 0.9668 1.804 0.9694 0.9681 1.8483 0.9769 0.9762 1.885 0.9785 0.9674 1.8084 1.9166 0.9718 0.9842 0.9797 0.9669 1.7996 0.9844 0.9766 0.9966 0.9767 1.9091 0.9789 0.9825 1.8971 1.7231 0.9734 0.9682 0.9646 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 35 35 38 14 9 9 12 11 11 13 6 6 15 14 7 7 17 19 19 20 13 13 22 14 25 25 26 24 25 25 28 16 31 31 32 15 15 34 30 6 6 6 37 37 38 40 40 40 41 41 43 8 24 22 22 43 39 7 7 46 1 1 1 1 1 1 4 5 5 5 5 5 5 6 8 8 8 10 10 10 14 14 14 15 16 16 16 18 18 18 21 21 21 23 24 24 24 25 27 27 27 29 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 39 39 39 40 41 42 42 42 43 45 45 45 3 4 5 4 5 5 19 35 38 47 38 47 47 36 12 40 40 13 37 37 15 23 23 33 17 29 29 20 31 31 22 23 23 21 26 41 41 27 28 29 29 27 32 34 34 34 35 35 33 37 38 48 38 48 48 41 43 47 43 47 47 39 39 43 44 44 42 46 48 48 108.6406 107.5379 111.505 108.2753 111.817 108.923 124.1541 114.9955 114.8687 112.1345 83.4324 83.0936 132.4973 162.9077 103.0466 99.313 96.4313 106.631 104.2413 103.4622 103.6636 97.025 103.6801 160.2129 104.3427 103.0273 99.8402 103.1588 95.2724 119.7064 113.7172 101.4359 102.7717 160.2987 102.9502 97.8525 100.5894 155.4941 91.6215 99.9528 101.8868 158.5107 103.9912 100.0339 101.2193 102.1265 92.7144 102.2171 157.2591 91.8823 96.4585 158.3151 102.9523 101.4717 97.0771 109.47 106.2337 99.446 138.2692 99.0796 95.6504 149.633 155.0139 113.418 105.5109 103.7745 159.3582 96.3024 107.9879 102.7591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 16 10 4 21 18 5 10 5 5 36 16 10 4 21 18 5 10 5 5 36 7 13 19 22 31 35 37 38 47 48 7 13 19 22 31 35 37 38 47 48 45 21 18 42 30 33 36 36 39 45 45 21 18 42 30 33 36 36 39 45 1 1 10 1 1 6 7 7 35 1 1 1 10 1 1 6 7 7 35 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2735 170.0137 169.6505 161.6291 188.7097 176.8413 177.9777 178.5206 163.1264 178.8232 192.4245 192.6811 193.2064 179.0222 183.0075 166.3662 179.0643 178.6849 178.5275 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 38 38 47 47 1 1 1 35 35 35 47 47 47 1 1 1 35 35 35 38 38 38 36 36 14 14 14 9 11 11 37 37 11 11 11 13 13 13 17 17 29 29 9 12 6 23 6 15 14 14 7 17 19 19 20 20 13 13 23 23 13 22 26 41 25 26 24 24 25 28 31 32 15 35 6 6 37 37 38 38 41 43 47 40 43 47 40 41 47 22 44 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 10 10 10 10 10 10 10 10 10 10 16 16 16 16 8 8 14 14 14 14 15 15 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 25 25 27 27 30 30 33 33 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 18 18 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 14 14 36 36 36 12 21 21 21 21 36 36 36 36 36 36 45 45 45 45 40 40 15 15 23 23 33 33 29 29 30 30 30 30 42 42 42 42 23 23 25 25 41 41 27 27 29 29 34 34 34 34 45 45 45 45 45 45 40 40 40 41 41 41 43 43 43 43 43 19 19 19 35 38 47 35 38 47 35 38 47 20 31 15 34 15 34 15 34 6 37 48 6 37 48 6 37 48 40 41 43 40 41 43 40 41 43 15 23 37 38 48 40 22 23 22 23 6 38 48 6 38 48 46 48 46 48 39 39 33 33 21 21 34 35 27 27 32 34 32 34 43 44 43 44 14 14 27 27 39 39 28 29 16 16 33 33 30 30 7 46 7 46 7 46 8 8 8 24 24 24 42 42 42 39 39 68.9452 -173.8365 -52.0362 -28.3572 -122.7737 64.3026 -150.2128 115.3707 -57.553 90.1628 -4.2537 -177.1774 77.0862 -42.9367 -130.6547 -26.0166 -14.8999 89.7382 119.2344 -136.1276 127.9415 -138.2284 -34.9931 13.1705 107.0005 -149.7641 -61.5859 32.2442 135.4795 -50.5308 61.0723 -157.9499 63.3165 174.9195 -44.1027 136.6834 -111.7135 29.2643 -53.2202 52.753 -71.0128 32.2498 160.584 -101.1447 -21.7656 -128.8365 85.1747 -21.8963 132.1027 35.4763 -62.9233 22.5237 -74.1027 -172.5023 -11.6622 92.4217 -112.8882 -8.8043 71.4994 -32.9008 25.7757 -75.1019 -52.2665 53.6926 -107.2332 -4.1199 80.2146 -27.1345 -8.104 93.6059 -112.8928 -11.1829 14.0672 -96.2365 117.7293 7.4256 59.3214 -58.4947 42.8329 -59.9974 46.4789 -58.3497 15.1542 -87.213 74.4821 -19.3191 -67.0284 39.5549 102.2262 6.7125 -159.7928 -62.4809 57.6086 154.9205 -46.2104 51.1016 -135.9089 66.0657 -32.7003 116.1622 -96.5047 12.7015 -57.3752 154.6317 44.1955 -104.1628 9.8056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00041 0.00055 0.00062 0.00086 0.00093 0.00100 0.00116 0.00134 0.00151 0.00166 0.00218 0.00238 0.00270 0.00287 0.00352 0.00390 0.00442 0.00459 0.00507 0.00574 0.00598 0.00645 0.00660 0.00685 0.00734 0.00767 0.00821 0.00830 0.00866 0.00895 0.00980 0.01019 0.01062 0.01114 0.01144 0.01167 0.01194 0.01214 0.01281 0.01299 0.01315 0.01345 0.01415 0.01437 0.01475 0.01525 0.01556 0.01578 0.01639 0.01664 0.01739 0.01760 0.01851 0.01895 0.01926 0.01961 0.02058 0.02130 0.02192 0.02243 0.02324 0.02401 0.02414 0.02488 0.02563 0.02585 0.02750 0.02952 0.02966 0.03112 0.03203 0.03273 0.03389 0.03456 0.04245 0.04310 0.04695 0.04846 0.04898 0.05168 0.05829 0.06049 0.06368 0.06709 0.07036 0.07200 0.07520 0.07934 0.08301 0.08789 0.09588 0.09654 0.10000 0.10171 0.10953 0.11236 0.12369 0.13059 0.14756 0.15370 0.18819 0.20308 0.21984 0.23799 0.26383 0.31037 0.33654 0.37503 0.40431 0.42744 0.43275 0.44818 0.45366 0.46109 0.46239 0.46376 0.46465 0.46916 0.47595 0.47741 0.48028 0.48294 0.48483 0.49116 0.49336 0.49532 0.49667 0.49763 0.50533 0.50873 0.51051 0.51491 0.51702 0.51936 0.52015 0.53067 0.58652 Angle between quadratic step and forces= 75.51 degrees. 1 2 3 0.00212006 0.00000670 0.00000000 0.00000510 0.00000133 0.00000133 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 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 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 2.70481 2.68710 2.69706 2.73318 3.51817 3.58485 3.49710 1.87004 1.83796 3.74467 1.85436 3.45941 1.83143 1.83689 3.51273 1.83633 1.86275 3.21699 3.37379 1.83645 3.63162 3.80958 1.82691 3.40912 1.83187 1.82948 3.49280 1.84614 1.84468 3.56215 1.84916 1.82818 3.41747 3.62194 1.83650 1.85978 1.85132 1.82713 3.40074 1.86017 1.84558 1.88328 1.84563 3.60774 1.84991 1.85665 3.58495 3.25625 1.83943 1.82970 1.82290 1.84880 1.89614 1.87689 1.94613 1.88976 1.95158 1.90107 2.16690 2.00705 2.00484 1.95712 1.45617 1.45026 2.31251 2.84328 1.79850 1.73334 1.68304 1.86106 1.81935 1.80576 1.80927 1.69341 1.80956 2.79624 1.82112 1.79817 1.74254 1.80046 1.66282 2.08927 1.98474 1.77039 1.79370 2.79774 1.79682 1.70785 1.75562 2.71388 1.59910 1.74451 1.77826 2.76653 1.81499 1.74592 1.76661 1.78244 1.61817 1.78403 2.74469 1.60365 1.68352 2.76312 1.79686 1.77102 1.69432 1.91061 1.85413 1.73566 2.41325 1.72927 1.66941 2.61159 2.70550 1.97952 1.84151 1.81121 2.78133 1.68079 1.88474 1.79348 2.89692 2.98929 2.96730 2.96096 2.82096 3.29360 3.08646 3.10630 3.11577 2.84709 3.12105 3.35844 3.36292 3.37209 3.12453 3.19408 2.90364 3.12526 3.11864 3.11589 1.20332 -3.03402 -0.90820 -0.49493 -2.14281 1.12229 -2.62171 2.01360 -1.00449 1.57364 -0.07424 -3.09233 1.34541 -0.74939 -2.28035 -0.45408 -0.26005 1.56623 2.08103 -2.37587 2.23300 -2.41254 -0.61074 0.22987 1.86751 -2.61388 -1.07488 0.56277 2.36456 -0.88193 1.06591 -2.75675 1.10508 3.05292 -0.76974 2.38558 -1.94977 0.51076 -0.92887 0.92071 -1.23941 0.56286 2.80272 -1.76531 -0.37988 -2.24862 1.48658 -0.38216 2.30563 0.61918 -1.09822 0.39311 -1.29334 -3.01073 -0.20354 1.61306 -1.97027 -0.15366 1.24790 -0.57423 0.44987 -1.31077 -0.91222 0.93711 -1.87157 -0.07191 1.40001 -0.47359 -0.14144 1.63373 -1.97035 -0.19518 0.24552 -1.67964 2.05476 0.12960 1.03535 -1.02092 0.74757 -1.04715 0.81121 -1.01839 0.26449 -1.52215 1.29996 -0.33718 -1.16987 0.69036 1.78418 0.11715 -2.78891 -1.09050 1.00546 2.70387 -0.80652 0.89189 -2.37206 1.15306 -0.57073 2.02741 -1.68432 0.22168 -1.00139 2.69883 0.77136 -1.81798 0.17114 -0.00005 -0.00003 0.00010 -0.00005 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 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0.2210588 0.2061919 0.1981023 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= 592 RedAO= T EigKep= 6.91D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38697462984 -1471.38697463 1 1.466806686757e+03 -7.810753449506e+03 2.719418366170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 810000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.63% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.44D+01 1.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 5.56D+00 3.11D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.79D-02 1.89D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.78D-04 1.14D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.38D-07 3.77D-05. 99 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.73D-10 1.30D-06. 7 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.97D-13 4.16D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.12D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 829 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.932 1.763 147.202 0.158 0.622 148.347 179.553 0.354 179.403 1.429 -0.125 178.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29477.600S Tue Nov 5 21:27:44 2024 -24.57401 -24.56909 -24.56762 -19.04903 -19.04861 -19.04754 -19.04727 -19.04402 -19.04344 -19.04254 -19.04005 -19.03991 -19.03949 -19.03545 -19.02766 -19.02568 -19.01901 -19.00939 -6.78253 -1.12378 -1.08250 -1.07859 -0.95352 -0.94596 -0.94242 -0.93832 -0.93637 -0.93469 -0.92995 -0.92832 -0.92510 -0.92271 -0.91672 -0.91430 -0.91368 -0.90629 -0.89204 -0.50604 -0.47041 -0.46711 -0.46220 -0.45810 -0.45313 -0.45134 -0.44935 -0.44742 -0.44539 -0.44277 -0.43818 -0.43697 -0.43306 -0.43131 -0.42462 -0.42184 -0.41538 -0.36917 -0.35314 -0.34833 -0.34669 -0.34334 -0.33714 -0.33636 -0.33262 -0.32793 -0.32431 -0.31966 -0.31556 -0.31268 -0.30859 -0.30314 -0.29977 -0.29795 -0.29625 -0.29168 -0.28584 -0.27741 -0.25678 -0.25056 -0.24627 -0.24542 -0.24181 -0.24023 -0.23878 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1.69802 1.69873 1.70484 1.71574 1.72811 1.72875 1.74007 1.75518 1.76076 1.77295 1.77752 1.77945 1.79911 1.79998 1.80109 1.82321 1.82934 1.83543 1.83851 1.84552 1.85687 1.86845 1.87209 1.87606 1.88494 1.89191 1.90379 1.92029 1.94060 1.95213 1.95975 1.96743 1.99698 2.12431 2.13670 2.15243 2.17795 2.18776 2.20612 2.21601 2.21723 2.25557 2.27340 2.28838 2.30333 2.30573 2.33294 2.34062 2.34318 2.35852 2.36562 2.37008 2.38186 2.39151 2.39781 2.41226 2.42346 2.43514 2.44711 2.45239 2.46088 2.47599 2.48975 2.50757 2.52634 2.53176 2.53755 2.58991 2.64956 2.67778 2.68238 2.70424 2.71483 2.72397 2.73520 2.74785 2.76865 2.78464 2.79001 2.79808 2.79887 2.80974 2.81885 2.83059 2.84212 2.86061 2.87225 2.88605 2.88746 2.91437 2.92625 2.93960 2.94816 2.98080 2.99780 3.03712 3.05432 3.14694 3.17088 3.17653 3.17974 3.18241 3.18899 3.19516 3.20079 3.20618 3.20798 3.21041 3.21336 3.21754 3.21984 3.22378 3.22593 3.23226 3.23566 3.23957 3.24620 3.24957 3.25328 3.25694 3.25964 3.26327 3.27584 3.27853 3.30330 3.30907 3.32068 3.34272 3.39494 3.41148 3.41745 3.42073 3.43072 3.43854 3.44773 3.45120 3.46229 3.46840 3.47790 3.48387 3.48438 3.49506 3.65838 3.76891 3.77490 3.78427 3.78731 3.79319 3.79803 3.81010 3.81868 3.83084 3.84339 3.86313 3.86477 3.87198 3.88886 3.88915 3.90270 3.92292 3.92917 3.93293 3.93762 3.97121 3.98616 3.98971 3.99447 3.99842 4.00542 4.01037 4.01624 4.01955 4.03079 4.03489 4.04074 4.04396 4.04797 4.06580 4.10160 4.11583 4.13567 4.17977 4.29817 4.31446 4.47430 4.73996 4.75642 5.09694 5.11515 5.11642 5.11917 5.12976 5.13350 5.13888 5.14249 5.15610 5.16974 5.19443 5.24438 5.25956 5.30692 5.35600 5.44789 5.46456 5.47970 5.48073 5.49085 5.49746 5.50979 5.52020 5.52422 5.53288 5.54980 5.57589 5.58771 5.59953 5.61219 5.71091 5.72629 5.73000 5.73889 5.74829 5.76027 5.76426 5.76942 5.78054 5.78198 5.80024 5.80825 5.82442 5.86671 5.90460 6.48095 6.50316 6.51850 6.52590 6.56229 6.58530 6.61009 6.73616 6.78568 14.68553 49.97966 49.98706 49.99117 49.99643 50.00717 50.00850 50.01012 50.01595 50.02694 50.03118 50.03823 50.04305 50.04994 50.06966 50.08445 66.93530 66.95260 66.96792 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 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 1.284922 -0.457817 -0.408112 -0.556471 -1.272114 0.334155 0.367102 -0.550013 0.278052 -0.738380 0.332711 0.306002 0.408351 -0.666436 0.349580 -0.653604 0.270837 -0.544295 0.236304 0.313711 -0.696451 0.373654 0.329120 -0.575653 0.336518 0.264548 -0.734365 0.316364 0.397907 -0.631927 0.356371 0.269665 -0.912371 0.475839 0.365976 -0.984548 0.492511 0.423266 -0.905467 0.385914 0.423588 -0.625788 0.351701 0.299458 -0.581905 0.250476 0.536217 0.364895 -1.00000 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 1.284922 -0.457817 -0.408112 -0.556471 -0.735896 0.034041 0.002681 0.017298 -0.015666 0.005719 0.006323 0.025413 -0.020094 -0.005891 -0.070556 -0.068770 -0.095965 0.025372 0.033466 -1.00000 7.33379227e-01 -1.55314418e+00 3.65148812e-02 1.50931868e+02 1.76257691e+00 1.47201533e+02 1.57545592e-01 6.21785943e-01 1.48347066e+02 -0.0013 -0.0009 -0.0005 1.1365 2.8499 4.1012 27.2343 50.2376 51.3912 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2163 50.2366 51.3891 57.8646 61.9313 63.3473 70.2389 72.1946 73.8961 78.0578 80.8689 83.0283 87.3432 90.5460 96.9865 97.5448 105.2960 105.8662 112.2988 127.4728 129.0646 138.3911 146.5955 149.7271 151.9027 167.2039 175.6836 178.5775 185.1934 200.5200 204.6491 213.2590 221.2504 226.7760 232.1594 237.7684 245.5612 265.7564 272.3382 276.6997 288.1864 301.7255 307.4568 357.5360 365.4557 372.9121 388.1815 413.5215 417.0860 436.6622 443.7584 456.4156 467.7343 475.1847 488.1206 502.8068 507.0375 513.8398 517.9544 529.0426 533.0659 539.1462 557.3638 561.7532 578.4993 589.1410 601.8975 627.0421 628.6904 645.2537 663.3833 670.6484 681.2679 715.6115 732.3533 742.8101 759.7121 764.3695 781.7617 793.3458 801.3912 814.5450 819.5939 845.2844 881.8500 885.8060 900.9039 963.4300 982.6303 996.6510 1003.4757 1066.9797 1119.6191 1128.6884 1316.5018 1654.1642 1659.0117 1685.8720 1688.3840 1692.4328 1695.8709 1700.7564 1708.3810 1709.1645 1717.9646 1720.6312 1725.8814 1736.7571 1741.5857 3203.4245 3279.0708 3412.6257 3436.2396 3442.0148 3465.0434 3507.3188 3541.6274 3543.2471 3560.2937 3578.1848 3581.0452 3588.0669 3597.4347 3614.3632 3661.7214 3666.7488 3682.1313 3687.1877 3706.0520 3710.2540 3728.6342 3764.8367 3777.1432 3790.6855 3793.5139 3799.2187 3802.3244 3839.8427 5.2150 7.0748 7.0915 7.2536 7.2666 7.7178 7.0056 7.1807 6.4380 6.8500 6.7601 7.3692 7.7752 7.1437 7.3782 6.5778 8.2255 7.3197 6.9676 7.2507 6.3496 7.0116 6.5627 6.8592 6.4024 6.9354 7.1863 6.6669 6.4506 7.1877 7.1320 7.0574 6.9839 7.5488 6.9430 6.9808 6.3384 6.5523 6.1755 5.8346 6.0275 2.0558 1.7512 1.5817 2.2465 4.0782 1.1894 1.0620 1.0772 1.0544 1.0624 1.1318 1.0736 1.0686 1.1239 1.6514 1.3638 3.3411 3.1560 1.2278 1.2780 1.0766 1.0627 1.1962 1.1049 1.0611 1.0637 1.0565 1.0494 1.0571 1.0602 1.0642 1.0584 1.0757 1.3328 2.8830 1.0527 1.1111 1.0586 1.0700 1.0743 1.0539 1.0676 1.0546 1.0564 1.0971 1.0719 2.4728 1.5093 1.3528 2.1292 8.1467 1.0639 1.0596 1.1943 1.0656 1.0806 1.0725 1.0754 1.0748 1.0718 1.0760 1.0748 1.0735 1.0735 1.0737 1.0742 1.0705 1.0713 1.0669 1.0698 1.0634 1.0624 1.0632 1.0572 1.0613 1.0595 1.0727 1.0663 1.0664 1.0650 1.0484 1.0714 1.0677 1.0508 1.0580 1.0675 1.0567 1.0653 1.0766 1.0494 1.0735 1.0735 1.0678 1.0766 1.0677 1.0682 1.0668 0.0023 0.0105 0.0110 0.0143 0.0164 0.0182 0.0204 0.0221 0.0207 0.0246 0.0260 0.0299 0.0349 0.0345 0.0409 0.0369 0.0537 0.0483 0.0518 0.0694 0.0623 0.0791 0.0831 0.0906 0.0870 0.1142 0.1307 0.1253 0.1303 0.1703 0.1760 0.1891 0.2014 0.2287 0.2205 0.2325 0.2252 0.2727 0.2699 0.2632 0.2949 0.1103 0.0975 0.1191 0.1768 0.3341 0.1056 0.1070 0.1104 0.1184 0.1233 0.1389 0.1384 0.1422 0.1578 0.2460 0.2066 0.5197 0.4989 0.2025 0.2140 0.1844 0.1945 0.2224 0.2179 0.2170 0.2270 0.2447 0.2444 0.2593 0.2749 0.2820 0.2894 0.3245 0.4212 0.9372 0.3580 0.3825 0.3812 0.3968 0.4065 0.4120 0.4225 0.4440 0.4840 0.5072 0.5126 1.3523 0.8586 0.7917 1.2632 5.4644 0.7858 0.7953 1.2195 1.7180 1.7523 1.7959 1.8061 1.8138 1.8162 1.8338 1.8481 1.8477 1.8667 1.8728 1.8852 1.9025 1.9144 6.4509 6.7771 7.2964 7.3910 7.4212 7.4788 7.6920 7.8300 7.9347 7.9634 8.0442 8.0469 7.9523 8.1695 8.2180 8.3013 8.3812 8.5278 8.4644 8.6208 8.7319 8.5963 8.9649 9.0235 9.0399 9.1287 9.0797 9.0990 9.2675 1.5420 0.3799 0.0639 0.0297 0.0477 0.3720 1.0338 0.8773 0.2389 0.1104 0.3234 0.9894 1.1789 6.5916 1.8467 0.7509 1.2762 2.0930 1.3966 3.5589 4.2882 1.6909 0.6156 1.4485 4.3416 2.3728 18.0894 10.0902 10.5540 11.6886 8.6015 32.0831 27.7838 20.5730 21.4371 33.3051 24.2729 29.9857 7.7423 11.0865 13.1449 73.3042 11.2582 15.1204 18.3912 22.3618 11.2787 8.3845 9.3718 17.8063 33.9456 19.1112 30.7110 19.7678 64.5009 33.6382 29.5571 15.2978 16.2818 32.6219 28.4888 187.6980 27.3582 44.9457 144.3355 29.7524 225.0902 7.7937 51.3635 41.4771 51.9920 157.8373 246.4909 140.8152 92.7242 19.6548 93.8192 435.6022 192.1038 334.8235 427.6705 132.1996 190.5521 148.5073 208.6760 244.3033 55.3223 109.2900 62.0451 333.9271 339.6697 411.3878 137.8144 34.6634 101.8860 48.1423 281.4428 30.3736 68.5051 51.4400 112.1089 74.3776 86.7641 211.5983 152.3954 22.8662 50.8086 87.1102 62.1600 805.6806 806.2456 621.4148 145.4272 1092.4842 496.7953 553.6470 142.7187 399.7507 828.9128 509.0755 220.2805 517.5142 363.7430 558.9004 367.6960 61.5873 129.3303 521.2036 330.3524 296.5512 178.4554 214.0264 209.0691 103.5228 143.7215 144.6206 248.1478 144.6744 0.03 -0.01 -0.05 0.04 -0.01 0.03 0.07 0.04 -0.10 -0.03 -0.07 -0.09 0.04 0.00 -0.06 -0.06 0.01 -0.01 0.14 0.07 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.03 -0.04 0.00 -0.03 0.01 0.01 -0.01 -0.04 0.01 -0.03 -0.06 0.00 0.01 -0.05 0.00 0.02 0.14 0.12 0.21 0.19 0.12 0.23 -0.13 0.03 -0.06 -0.06 -0.01 -0.16 -0.07 0.04 -0.01 -0.04 0.02 -0.00 -0.02 0.02 0.00 -0.05 0.01 0.00 0.02 -0.01 -0.04 -0.01 -0.00 -0.04 0.03 0.01 -0.05 -0.03 0.02 -0.01 0.03 0.01 -0.06 0.01 0.06 0.06 -0.03 0.02 0.01 -0.06 0.03 0.01 -0.01 0.01 -0.02 -0.00 0.01 0.02 -0.01 0.00 0.02 -0.00 0.01 -0.01 -0.05 0.00 -0.05 -0.05 0.00 -0.05 -0.04 0.00 -0.05 0.03 0.01 -0.06 0.02 0.01 -0.05 0.03 -0.00 -0.05 0.02 0.02 0.01 0.03 0.02 -0.01 0.00 0.02 0.02 0.04 -0.23 0.24 -0.13 -0.24 0.61 0.04 0.01 -0.06 0.09 -0.04 0.09 -0.01 -0.01 0.01 -0.06 0.02 -0.03 -0.06 -0.05 0.07 0.06 -0.02 0.04 0.01 0.03 -0.03 -0.12 -0.02 -0.00 0.13 -0.15 0.00 0.03 0.04 0.04 0.02 0.03 0.03 -0.07 -0.06 -0.06 0.02 -0.04 -0.12 0.01 0.01 0.04 -0.03 -0.10 0.03 -0.10 -0.01 0.11 -0.06 -0.02 0.10 0.15 -0.17 -0.01 0.09 -0.15 0.01 0.17 0.09 -0.06 0.14 -0.01 -0.06 0.23 0.09 0.02 -0.02 -0.10 0.15 -0.07 -0.10 0.14 -0.04 -0.08 0.14 -0.05 0.20 -0.00 -0.02 0.16 -0.09 -0.03 0.14 0.08 0.10 0.01 -0.18 0.11 -0.01 -0.17 0.13 -0.04 -0.11 0.01 0.17 -0.12 0.05 0.18 -0.09 -0.01 0.11 -0.12 -0.02 -0.01 0.03 -0.00 0.04 -0.02 -0.03 0.01 0.03 -0.03 -0.04 -0.08 -0.06 -0.04 -0.09 -0.03 -0.03 -0.07 -0.02 0.09 -0.04 0.03 0.07 -0.01 -0.03 0.15 -0.02 -0.17 -0.11 0.11 -0.12 -0.07 0.06 -0.13 -0.08 0.08 0.05 -0.05 0.04 0.01 -0.05 0.04 0.00 0.06 -0.03 0.06 -0.01 0.02 -0.00 -0.05 0.00 0.00 -0.05 -0.08 -0.04 -0.08 0.05 0.05 0.01 0.03 -0.02 -0.06 0.02 -0.13 -0.10 0.02 -0.10 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF30/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 14H2OBF3OH CONF30 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 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 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 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 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 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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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1541,-1.4666,-.0285;.4987,-2.7385,.0101;2.2419,-1.4879,.887;1.6796,-1.2934,-1.3441;.234,-.3873,.255;-1.873,1.5862,-2.0045;3.6473,1.1695,-.7075;-1.7434,-2.9483,1.7823;-.9584,-3.1622,1.2559;-.01,3.6493,-.0709;.5542,3.3177,.6474;-2.2875,-2.431,1.1649;-.9397,3.5932,.2517;-2.8293,1.5314,-1.8361;-2.9373,.6673,-1.4047;3.8924,1.0079,.2288;3.6796,.0762,.3748;-.0995,-.8478,-3.4681;.6329,-1.0396,-2.8626;-.2933,.0841,-3.2913;-2.6686,3.2079,.4751;-2.8319,2.4958,1.1237;-2.8826,2.7787,-.3751;1.8026,-.147,3.5235;1.8348,.7103,3.0528;2.1946,-.7595,2.8855;1.6499,1.8808,1.5465;1.1325,1.2177,1.0597;2.5413,1.7795,1.1419;-1.6366,-2.8034,-2.1932;-1.2188,-2.1588,-2.8012;-.9014,-3.1283,-1.6558;-2.5033,-.9891,-.3407;-2.4391,-1.6754,-1.0434;-1.5703,-.7255,-.2233;.0948,1.579,-1.7711;.0704,2.435,-1.2613;.1192,.9045,-1.0652;-.7862,-.5655,2.7619;-1.0789,-1.4993,2.7385;.0446,-.4956,3.2817;-3.1117,.8206,1.9413;-2.3276,.4824,2.4086;-3.234,.1943,1.2131;2.8635,1.1778,-2.3618;2.7689,.2209,-2.439;-.1259,-.4362,1.1755;1.9385,1.4785,-2.2564; 0.2210588 0.2061919 0.1981023 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= 592 RedAO= T EigKep= 6.91D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38697462982 -1471.38697463 1 1.466806670333e+03 -7.810753444005e+03 2.719418377092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT206.600S Tue Nov 5 21:28:10 2024 -24.57401 -24.56909 -24.56762 -19.04903 -19.04861 -19.04754 -19.04727 -19.04402 -19.04344 -19.04254 -19.04005 -19.03991 -19.03948 -19.03545 -19.02766 -19.02568 -19.01901 -19.00939 -6.78253 -1.12378 -1.08250 -1.07860 -0.95352 -0.94596 -0.94242 -0.93832 -0.93637 -0.93469 -0.92995 -0.92832 -0.92510 -0.92271 -0.91672 -0.91430 -0.91368 -0.90629 -0.89204 -0.50604 -0.47041 -0.46711 -0.46220 -0.45810 -0.45313 -0.45134 -0.44935 -0.44742 -0.44539 -0.44277 -0.43818 -0.43697 -0.43306 -0.43131 -0.42462 -0.42184 -0.41538 -0.36917 -0.35314 -0.34833 -0.34669 -0.34334 -0.33714 -0.33636 -0.33262 -0.32793 -0.32431 -0.31966 -0.31556 -0.31268 -0.30859 -0.30314 -0.29977 -0.29795 -0.29625 -0.29168 -0.28584 -0.27741 -0.25678 -0.25056 -0.24627 -0.24542 -0.24180 -0.24023 -0.23878 -0.23535 -0.23416 -0.23307 -0.22748 -0.22411 -0.22162 -0.21822 -0.20371 0.06906 0.09479 0.09628 0.10546 0.13818 0.13979 0.14310 0.14708 0.14983 0.17595 0.18202 0.18678 0.18854 0.18956 0.19295 0.19484 0.19972 0.21821 0.22488 0.22540 0.22993 0.23256 0.23435 0.23623 0.23859 0.23925 0.24352 0.24571 0.25057 0.25295 0.26142 0.26295 0.26436 0.27142 0.27480 0.28272 0.28547 0.29032 0.29098 0.29539 0.29643 0.29838 0.30116 0.30477 0.30596 0.31065 0.31179 0.31371 0.31776 0.31812 0.32222 0.32239 0.32434 0.32896 0.33309 0.33719 0.33916 0.33945 0.34251 0.34419 0.34598 0.34835 0.35273 0.35444 0.35666 0.35947 0.36630 0.36912 0.37381 0.37762 0.38349 0.38466 0.39153 0.39628 0.40425 0.41547 0.41651 0.42901 0.43438 0.44014 0.44217 0.44869 0.45509 0.45765 0.46005 0.47441 0.47715 0.50038 0.50270 0.50862 0.51420 0.51794 0.53502 0.54543 0.55132 0.56408 0.57401 0.57707 0.58185 0.58716 0.59194 0.59763 0.60058 0.60765 0.61213 0.61547 0.62457 0.62815 0.62915 0.63224 0.63488 0.63934 0.64883 0.65460 0.65955 0.66548 0.67159 0.67420 0.68074 0.68244 0.69039 0.69341 0.69540 0.69935 0.71200 0.72121 0.72346 0.73217 0.73700 0.74170 0.75233 0.75566 0.75787 0.77467 0.78099 0.78277 0.79582 0.80822 0.82623 0.84338 0.89171 0.93485 1.01402 1.02402 1.03141 1.03843 1.04411 1.05275 1.06414 1.06655 1.07245 1.07675 1.08055 1.08609 1.09133 1.09388 1.09936 1.10328 1.10645 1.11337 1.11801 1.12211 1.12677 1.13512 1.13863 1.13987 1.15361 1.15881 1.16265 1.16439 1.16863 1.17474 1.17999 1.18496 1.19612 1.20266 1.20860 1.21481 1.21627 1.22810 1.23526 1.24455 1.24629 1.25993 1.26743 1.27994 1.29764 1.32249 1.33796 1.34283 1.34864 1.35343 1.36408 1.37781 1.38091 1.39215 1.39305 1.39868 1.40174 1.40459 1.42597 1.43451 1.43571 1.44046 1.44514 1.45312 1.45576 1.45890 1.46910 1.47469 1.47690 1.48204 1.48469 1.48918 1.49068 1.49955 1.50284 1.51190 1.51526 1.52405 1.53095 1.54399 1.55030 1.55995 1.56565 1.56942 1.57536 1.58361 1.59337 1.59804 1.61057 1.61224 1.61572 1.62877 1.63794 1.64143 1.65745 1.66282 1.67370 1.67663 1.68633 1.69802 1.69873 1.70484 1.71574 1.72811 1.72875 1.74007 1.75518 1.76076 1.77295 1.77752 1.77945 1.79911 1.79998 1.80109 1.82321 1.82934 1.83543 1.83851 1.84552 1.85687 1.86845 1.87209 1.87606 1.88494 1.89191 1.90379 1.92029 1.94060 1.95213 1.95975 1.96743 1.99698 2.12431 2.13670 2.15243 2.17795 2.18776 2.20612 2.21601 2.21723 2.25557 2.27340 2.28838 2.30333 2.30573 2.33294 2.34062 2.34318 2.35852 2.36562 2.37008 2.38186 2.39151 2.39781 2.41226 2.42346 2.43514 2.44711 2.45239 2.46088 2.47599 2.48975 2.50757 2.52634 2.53176 2.53755 2.58991 2.64956 2.67778 2.68238 2.70424 2.71483 2.72397 2.73520 2.74785 2.76865 2.78464 2.79001 2.79808 2.79887 2.80974 2.81885 2.83059 2.84212 2.86061 2.87225 2.88605 2.88746 2.91437 2.92625 2.93960 2.94816 2.98080 2.99780 3.03712 3.05432 3.14694 3.17088 3.17653 3.17974 3.18241 3.18899 3.19516 3.20079 3.20618 3.20798 3.21041 3.21336 3.21754 3.21984 3.22378 3.22593 3.23226 3.23566 3.23957 3.24620 3.24957 3.25328 3.25694 3.25964 3.26327 3.27584 3.27853 3.30330 3.30907 3.32068 3.34272 3.39494 3.41148 3.41745 3.42073 3.43072 3.43855 3.44773 3.45120 3.46229 3.46840 3.47790 3.48387 3.48438 3.49506 3.65838 3.76891 3.77490 3.78427 3.78731 3.79319 3.79803 3.81010 3.81868 3.83084 3.84339 3.86313 3.86477 3.87198 3.88886 3.88915 3.90270 3.92292 3.92917 3.93293 3.93762 3.97121 3.98616 3.98971 3.99447 3.99842 4.00542 4.01037 4.01624 4.01955 4.03079 4.03489 4.04074 4.04396 4.04797 4.06580 4.10160 4.11583 4.13567 4.17977 4.29817 4.31446 4.47430 4.73996 4.75642 5.09694 5.11515 5.11642 5.11917 5.12976 5.13350 5.13888 5.14249 5.15610 5.16974 5.19443 5.24438 5.25956 5.30692 5.35600 5.44789 5.46456 5.47970 5.48073 5.49085 5.49746 5.50979 5.52020 5.52422 5.53288 5.54980 5.57589 5.58771 5.59953 5.61219 5.71091 5.72629 5.73000 5.73889 5.74829 5.76027 5.76426 5.76942 5.78054 5.78198 5.80024 5.80825 5.82442 5.86671 5.90460 6.48095 6.50316 6.51850 6.52590 6.56229 6.58530 6.61009 6.73616 6.78568 14.68553 49.97966 49.98706 49.99117 49.99643 50.00717 50.00850 50.01012 50.01595 50.02694 50.03118 50.03823 50.04305 50.04994 50.06966 50.08445 66.93530 66.95260 66.96792 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 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 1.284923 -0.457817 -0.408112 -0.556470 -1.272113 0.334155 0.367102 -0.550012 0.278052 -0.738381 0.332711 0.306002 0.408351 -0.666436 0.349580 -0.653604 0.270836 -0.544295 0.236304 0.313711 -0.696451 0.373654 0.329120 -0.575653 0.336518 0.264548 -0.734364 0.316364 0.397906 -0.631927 0.356371 0.269665 -0.912372 0.475840 0.365977 -0.984547 0.492511 0.423266 -0.905467 0.385915 0.423588 -0.625787 0.351701 0.299458 -0.581905 0.250476 0.536217 0.364895 -1.00000 1.8641 -3.9477 0.0928 4.3667 -173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512 -4.4045 -1.1593 5.5637 0.1937 -0.0709 -0.3512 9.5165 -69.5897 4.1642 57.2497 -63.6999 -9.8180 9.5611 7.3757 6.3071 12.4328 -3824.4203 -3387.9485 -3176.7583 -18.0306 40.2304 11.9697 3.5916 -64.1594 -24.9270 -1258.7926 -1214.6389 -1011.5354 19.4707 24.3313 -70.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3869746 RMSD=3.698e-09 Dipole=0.2359442,-0.2494517,-1.683311 Quadrupole=2.9100572,-1.4009618,-1.5090954,-2.5197892,1.0668945,0.7336004 PG=C01 [X(B1F3H29O15)] 0 0.3324035683 0.1434202294 -1.7889752469 0 0.038364131 -1.036362616 -2.5441840164 0 1.599909156 0.6410712815 -2.1985077255 0 -0.6574617566 1.1192342847 -2.1128784036 0 0.289918585 -0.113456164 -0.3662657108 0 -2.5032895374 0.0999888294 1.9984187408 0 0.8398649509 3.685463164 -0.8820175181 0 0.7681657107 -3.5264256939 -1.328087391 0 0.5828401267 -2.837539293 -1.9840922171 0 0.1201416208 1.9057733473 3.1485149991 0 0.9829820177 1.9092199088 2.7015427181 0 0.0161324892 -3.4549237347 -0.7163679803 0 0.0463902646 1.039378611 3.6128106797 0 -2.7289950487 -0.7301317278 2.4522024998 0 -2.4240822558 -1.4181306961 1.8373090639 0 1.7863915197 3.4505162151 -0.9906840215 0 1.7843454013 2.7503466031 -1.6573057631 0 -3.2824204224 0.7463357361 -1.1933151966 0 -2.4489800187 0.9935005623 -1.6222526724 0 -3.1446717978 1.0141885129 -0.2732430949 0 -0.4519614495 -0.5798979566 4.1758459474 0 0.0388372459 -1.3111898315 3.7530782361 0 -1.3401899259 -0.6580663609 3.7785652401 0 3.9199665406 0.0344792422 -0.4119955954 0 3.5488257899 0.6746764341 0.2282604985 0 3.4551445038 0.2534164766 -1.2317116962 0 2.1595246657 1.6861802949 1.0769272169 0 1.4719404045 1.1197153615 0.6885855292 0 2.1341966778 2.471223134 0.4839461019 0 -2.8283355843 -1.9203775708 -1.8967935655 0 -3.1852835302 -1.0417574735 -1.6510783983 0 -2.0636378181 -1.7151640037 -2.4517473308 0 -1.3694573556 -2.3271774341 0.3794248044 0 -2.0270642176 -2.3766515631 -0.3513733698 0 -0.879139431 -1.5111754643 0.1613527987 0 -1.5136504249 1.5346564667 1.0555183983 0 -1.0078708676 1.7731424755 1.8804415914 0 -0.8941883886 0.9472635068 0.5810632976 0 2.1771828052 -1.9088020265 0.3899625382 0 1.9881510155 -2.6102312782 -0.266214488 0 2.9855278987 -1.4188710771 0.1219308324 0 0.5849374939 -2.6927898717 2.5928115488 0 1.3038476581 -2.4310666014 1.9910287121 0 -0.1662341384 -2.8464087859 2.0015211773 0 -0.9862223345 3.6856455746 -0.7529601436 0 -1.1477422563 3.1452738601 -1.5355436374 0 0.9896161485 -0.7527919223 -0.0817566534 0 -1.2374507629 3.086774623 -0.021256443 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3324,.1434,-1.789;.0384,-1.0364,-2.5442;1.5999,.6411,-2.1985;-.6575,1.1192,-2.1129;.2899,-.1135,-.3663;-2.5033,.1,1.9984;.8399,3.6855,-.882;.7682,-3.5264,-1.3281;.5828,-2.8375,-1.9841;.1201,1.9058,3.1485;.983,1.9092,2.7015;.0161,-3.4549,-.7164;.0464,1.0394,3.6128;-2.729,-.7301,2.4522;-2.4241,-1.4181,1.8373;1.7864,3.4505,-.9907;1.7843,2.7503,-1.6573;-3.2824,.7463,-1.1933;-2.449,.9935,-1.6223;-3.1447,1.0142,-.2732;-.452,-.5799,4.1758;.0388,-1.3112,3.7531;-1.3402,-.6581,3.7786;3.92,.0345,-.412;3.5488,.6747,.2283;3.4551,.2534,-1.2317;2.1595,1.6862,1.0769;1.4719,1.1197,.6886;2.1342,2.4712,.4839;-2.8283,-1.9204,-1.8968;-3.1853,-1.0418,-1.6511;-2.0636,-1.7152,-2.4517;-1.3695,-2.3272,.3794;-2.0271,-2.3767,-.3514;-.8791,-1.5112,.1614;-1.5136,1.5347,1.0555;-1.0079,1.7731,1.8804;-.8942,.9473,.5811;2.1772,-1.9088,.39;1.9882,-2.6102,-.2662;2.9855,-1.4189,.1219;.5849,-2.6928,2.5928;1.3038,-2.4311,1.991;-.1662,-2.8464,2.0015;-.9862,3.6856,-.753;-1.1477,3.1453,-1.5355;.9896,-.7528,-.0818;-1.2375,3.0868,-.0213; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF30/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 14H2OBF3OH CONF30 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2153.2048678446 48 48 48 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) -0.0634458953 0.000000 1.431324 0.000000 1.421951 2.317693 0.000000 1.427221 2.305818 2.309046 0.000000 1.446338 2.378732 2.375394 2.338314 0.000000 4.731532 5.327902 5.894336 4.620466 3.665965 0.000000 3.691363 5.069600 3.402813 3.215981 3.873013 5.685879 0.000000 3.724255 2.865644 4.337910 4.922445 3.578014 5.909225 7.226027 0.000000 2.997817 1.963261 3.630583 4.148613 3.181791 5.832123 6.620437 0.969150 0.000000 5.246880 6.408563 5.690328 5.376390 4.057067 3.386144 4.464358 7.068854 7.004053 0.000000 4.868886 6.089861 5.098950 5.147211 3.739386 3.990212 4.002178 6.769809 6.681842 0.971746 0.000000 3.768102 3.031640 4.634896 4.829792 3.370895 5.133708 7.189652 0.972043 1.519686 6.609479 6.433580 0.000000 5.483050 6.497488 6.028556 5.769341 4.149865 3.160630 5.275874 6.766092 6.829611 0.985723 1.569789 6.240309 0.000000 5.303098 5.719784 6.499901 5.343348 4.175870 0.972606 6.584168 5.860033 5.923692 3.943403 4.561482 5.000006 3.490121 0.000000 4.815246 5.040523 6.059756 5.016288 3.731450 1.528698 6.640388 4.965389 5.065512 4.386419 4.840067 4.077308 3.910881 0.971807 0.000000 3.699761 5.059747 3.063755 3.559019 3.915511 6.209842 0.981285 7.058919 6.478815 4.721820 4.080882 7.134015 5.480269 7.051241 7.030601 0.000000 2.986894 4.263117 2.185397 2.971615 3.478716 6.226759 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5.868344 6.482336 6.786556 6.191448 4.487034 2.257514 6.733492 6.224994 6.454174 3.017086 3.626026 5.465020 2.198044 1.921773 2.349680 7.028634 7.136434 5.519438 5.755512 4.740226 0.976162 1.526085 0.000000 3.844288 4.556289 2.990359 5.002254 3.633349 6.860948 4.799753 4.842842 4.675082 5.533321 4.672756 5.244854 5.675692 7.279900 6.885957 4.068947 3.672548 7.279531 6.553467 7.133596 6.367064 5.849943 6.760892 0.000000 3.833646 4.789305 3.112653 4.834399 3.405156 6.331811 4.199527 5.272907 5.101689 4.668979 3.771575 5.515963 4.884183 6.806647 6.530276 3.506749 3.313179 6.977961 6.284880 6.720840 5.758792 5.356120 6.187353 0.978532 0.000000 3.173981 3.880786 2.127644 4.294139 3.301855 6.779397 4.329078 4.638572 4.286049 5.747949 4.931913 5.083716 5.975512 7.265134 6.839464 3.614454 3.034363 6.755681 5.963131 6.712303 6.723211 6.242378 6.994920 0.967433 1.522417 0.000000 3.732543 5.002400 3.483374 4.293216 2.969331 5.010687 3.094527 5.906880 5.685052 2.915267 2.018260 5.851580 3.363688 5.623840 5.587878 2.743561 2.957911 5.970936 5.385508 5.514439 4.643088 4.543493 5.004232 2.836223 1.916646 3.010192 0.000000 2.896550 4.141813 2.929297 3.518885 2.007635 4.307895 3.073984 5.113599 4.857321 2.914876 2.216843 5.002059 3.254188 4.917330 4.789491 2.889889 2.873980 5.126881 4.552968 4.716923 4.330250 4.165837 4.540546 2.895142 2.173341 2.893288 0.971835 0.000000 3.719045 5.085788 3.290969 4.045334 3.287064 5.424266 2.239538 6.412589 6.056474 3.387636 2.561031 6.406728 4.024787 6.146002 6.143010 1.804028 2.187525 5.926903 5.255972 5.528358 5.443131 5.420738 5.719994 3.151096 2.300898 3.099524 0.984155 1.518892 0.000000 3.776395 3.068968 5.124588 3.741474 3.915481 4.400024 6.775759 3.979653 3.533402 6.984847 7.094833 3.440819 6.883309 4.510024 3.789353 7.138854 6.568854 2.795073 2.951266 3.368629 6.657401 6.364970 6.001475 7.180924 7.205439 6.682053 6.835863 5.866747 7.041364 0.000000 3.714537 3.345082 5.101927 3.357533 3.819623 3.884267 6.256188 4.680562 4.187420 6.530687 6.710292 4.116566 6.517927 4.140317 3.590255 6.733067 6.251184 1.848313 2.164544 2.475276 6.452706 6.298608 5.747401 7.292338 7.199048 6.778542 6.591709 5.642316 6.722814 0.979674 0.000000 3.103968 2.210821 4.363204 3.182134 3.529013 4.826184 6.329388 3.544346 2.912434 7.017337 6.998175 3.219278 6.987030 5.045960 4.314412 6.606185 5.948016 3.021269 2.858918 3.655664 6.914573 6.563799 6.360631 6.559372 6.662847 5.985044 6.469605 5.513488 6.615584 0.966876 1.533831 0.000000 3.701640 3.492227 4.926802 4.312339 2.865335 3.130152 6.528720 2.987177 3.107756 5.273010 5.373385 2.095813 4.877818 2.948780 2.015943 6.724457 6.314744 3.947078 4.024796 3.839543 4.278738 3.794346 3.786944 5.846518 5.763982 5.703684 5.389551 4.477744 5.942320 2.734041 3.012055 2.978587 0.000000 3.739592 3.297088 5.066902 4.147280 3.238933 3.447037 6.726820 3.176360 3.112843 5.932864 6.062126 2.338920 5.628786 3.326225 2.422131 6.993357 6.520614 3.469558 3.626441 3.571127 5.119081 4.716957 4.525674 6.417507 6.382564 6.143848 6.006178 5.054615 6.443271 1.799596 2.193775 2.202379 0.984358 0.000000 2.830071 2.896064 4.043116 3.484297 1.897023 2.934029 5.572132 2.998880 2.915400 4.647283 4.649641 2.313020 4.390273 3.046307 2.281301 5.748968 5.344365 3.564722 3.452398 3.420376 4.143177 3.712569 3.744942 5.074366 4.938553 4.882666 4.504979 3.567511 5.004374 2.864049 2.970448 2.876272 0.976640 1.526325 0.000000 3.665324 4.687936 4.591452 3.308228 2.826766 1.981595 3.730824 6.041756 5.722814 2.680977 3.013780 5.511418 3.036243 2.925244 3.187324 4.329866 4.440056 2.967701 2.887585 2.167193 3.915989 4.217332 3.500444 5.824802 5.201210 5.618000 3.676361 3.036539 3.809283 4.730941 4.093645 4.812975 3.923220 4.188230 3.237164 0.000000 4.232842 5.344646 4.971914 4.061648 3.207991 2.247140 3.834355 6.444718 6.222810 1.702355 2.157827 5.926608 2.156613 3.091207 3.491667 4.343368 4.611622 3.959279 3.866976 3.127345 3.333874 3.757056 3.102271 5.706295 4.969891 5.649210 3.268882 2.827888 3.508576 5.587816 5.013624 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4.786594 5.015629 3.196204 3.452694 3.321638 2.900481 2.827826 5.628246 5.934358 5.336013 6.005675 5.365531 5.613695 3.834986 3.422572 3.464410 5.578542 4.847180 5.445042 5.430364 5.530054 4.615504 1.909136 2.322669 2.249028 6.065032 6.551365 6.176965 6.599835 6.399536 6.359387 0.978342 1.518070 4.439117 0.000000 BF3H29O15(1-) 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 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1541,-1.4666,-.0285;.4987,-2.7385,.0101;2.2419,-1.4879,.887;1.6796,-1.2934,-1.3441;.234,-.3873,.255;-1.873,1.5862,-2.0045;3.6473,1.1695,-.7075;-1.7434,-2.9483,1.7823;-.9584,-3.1622,1.2559;-.01,3.6493,-.0709;.5542,3.3177,.6474;-2.2875,-2.431,1.1649;-.9397,3.5932,.2517;-2.8293,1.5314,-1.8361;-2.9373,.6673,-1.4047;3.8924,1.0079,.2288;3.6796,.0762,.3748;-.0995,-.8478,-3.4681;.6329,-1.0396,-2.8626;-.2933,.0841,-3.2913;-2.6686,3.2079,.4751;-2.8319,2.4958,1.1237;-2.8826,2.7787,-.3751;1.8026,-.147,3.5235;1.8348,.7103,3.0528;2.1946,-.7595,2.8855;1.6499,1.8808,1.5465;1.1325,1.2177,1.0597;2.5413,1.7795,1.1419;-1.6366,-2.8034,-2.1932;-1.2188,-2.1588,-2.8012;-.9014,-3.1283,-1.6558;-2.5033,-.9891,-.3407;-2.4391,-1.6754,-1.0434;-1.5703,-.7255,-.2233;.0948,1.579,-1.7711;.0704,2.435,-1.2613;.1192,.9045,-1.0652;-.7862,-.5655,2.7619;-1.0789,-1.4993,2.7385;.0446,-.4956,3.2817;-3.1117,.8206,1.9413;-2.3276,.4824,2.4086;-3.234,.1943,1.2131;2.8635,1.1778,-2.3618;2.7689,.2209,-2.439;-.1259,-.4362,1.1755;1.9385,1.4785,-2.2564; 0.2210588 0.2061919 0.1981023 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= 592 RedAO= T EigKep= 6.91D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.38697462982 -1471.38697463 1 1.466806670333e+03 -7.810753444005e+03 2.719418377092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT34526.700S Tue Nov 5 22:50:30 2024 -24.57401 -24.56909 -24.56762 -19.04903 -19.04861 -19.04754 -19.04727 -19.04402 -19.04344 -19.04254 -19.04005 -19.03991 -19.03948 -19.03545 -19.02766 -19.02568 -19.01901 -19.00939 -6.78253 -1.12378 -1.08250 -1.07860 -0.95352 -0.94596 -0.94242 -0.93832 -0.93637 -0.93469 -0.92995 -0.92832 -0.92510 -0.92271 -0.91672 -0.91430 -0.91368 -0.90629 -0.89204 -0.50604 -0.47041 -0.46711 -0.46220 -0.45810 -0.45313 -0.45134 -0.44935 -0.44742 -0.44539 -0.44277 -0.43818 -0.43697 -0.43306 -0.43131 -0.42462 -0.42184 -0.41538 -0.36917 -0.35314 -0.34833 -0.34669 -0.34334 -0.33714 -0.33636 -0.33262 -0.32793 -0.32431 -0.31966 -0.31556 -0.31268 -0.30859 -0.30314 -0.29977 -0.29795 -0.29625 -0.29168 -0.28584 -0.27741 -0.25678 -0.25056 -0.24627 -0.24542 -0.24180 -0.24023 -0.23878 -0.23535 -0.23416 -0.23307 -0.22748 -0.22411 -0.22162 -0.21822 -0.20371 0.06906 0.09479 0.09628 0.10546 0.13818 0.13979 0.14310 0.14708 0.14983 0.17595 0.18202 0.18678 0.18854 0.18956 0.19295 0.19484 0.19972 0.21821 0.22488 0.22540 0.22993 0.23256 0.23435 0.23623 0.23859 0.23925 0.24352 0.24571 0.25057 0.25295 0.26142 0.26295 0.26436 0.27142 0.27480 0.28272 0.28547 0.29032 0.29098 0.29539 0.29643 0.29838 0.30116 0.30477 0.30596 0.31065 0.31179 0.31371 0.31776 0.31812 0.32222 0.32239 0.32434 0.32896 0.33309 0.33719 0.33916 0.33945 0.34251 0.34419 0.34598 0.34835 0.35273 0.35444 0.35666 0.35947 0.36630 0.36912 0.37381 0.37762 0.38349 0.38466 0.39153 0.39628 0.40425 0.41547 0.41651 0.42901 0.43438 0.44014 0.44217 0.44869 0.45509 0.45765 0.46005 0.47441 0.47715 0.50038 0.50270 0.50862 0.51420 0.51794 0.53502 0.54543 0.55132 0.56408 0.57401 0.57707 0.58185 0.58716 0.59194 0.59763 0.60058 0.60765 0.61213 0.61547 0.62457 0.62815 0.62915 0.63224 0.63488 0.63934 0.64883 0.65460 0.65955 0.66548 0.67159 0.67420 0.68074 0.68244 0.69039 0.69341 0.69540 0.69935 0.71200 0.72121 0.72346 0.73217 0.73700 0.74170 0.75233 0.75566 0.75787 0.77467 0.78099 0.78277 0.79582 0.80822 0.82623 0.84338 0.89171 0.93485 1.01402 1.02402 1.03141 1.03843 1.04411 1.05275 1.06414 1.06655 1.07245 1.07675 1.08055 1.08609 1.09133 1.09388 1.09936 1.10328 1.10645 1.11337 1.11801 1.12211 1.12677 1.13512 1.13863 1.13987 1.15361 1.15881 1.16265 1.16439 1.16863 1.17474 1.17999 1.18496 1.19612 1.20266 1.20860 1.21481 1.21627 1.22810 1.23526 1.24455 1.24629 1.25993 1.26743 1.27994 1.29764 1.32249 1.33796 1.34283 1.34864 1.35343 1.36408 1.37781 1.38091 1.39215 1.39305 1.39868 1.40174 1.40459 1.42597 1.43451 1.43571 1.44046 1.44514 1.45312 1.45576 1.45890 1.46910 1.47469 1.47690 1.48204 1.48469 1.48918 1.49068 1.49955 1.50284 1.51190 1.51526 1.52405 1.53095 1.54399 1.55030 1.55995 1.56565 1.56942 1.57536 1.58361 1.59337 1.59804 1.61057 1.61224 1.61572 1.62877 1.63794 1.64143 1.65745 1.66282 1.67370 1.67663 1.68633 1.69802 1.69873 1.70484 1.71574 1.72811 1.72875 1.74007 1.75518 1.76076 1.77295 1.77752 1.77945 1.79911 1.79998 1.80109 1.82321 1.82934 1.83543 1.83851 1.84552 1.85687 1.86845 1.87209 1.87606 1.88494 1.89191 1.90379 1.92029 1.94060 1.95213 1.95975 1.96743 1.99698 2.12431 2.13670 2.15243 2.17795 2.18776 2.20612 2.21601 2.21723 2.25557 2.27340 2.28838 2.30333 2.30573 2.33294 2.34062 2.34318 2.35852 2.36562 2.37008 2.38186 2.39151 2.39781 2.41226 2.42346 2.43514 2.44711 2.45239 2.46088 2.47599 2.48975 2.50757 2.52634 2.53176 2.53755 2.58991 2.64956 2.67778 2.68238 2.70424 2.71483 2.72397 2.73520 2.74785 2.76865 2.78464 2.79001 2.79808 2.79887 2.80974 2.81885 2.83059 2.84212 2.86061 2.87225 2.88605 2.88746 2.91437 2.92625 2.93960 2.94816 2.98080 2.99780 3.03712 3.05432 3.14694 3.17088 3.17653 3.17974 3.18241 3.18899 3.19516 3.20079 3.20618 3.20798 3.21041 3.21336 3.21754 3.21984 3.22378 3.22593 3.23226 3.23566 3.23957 3.24620 3.24957 3.25328 3.25694 3.25964 3.26327 3.27584 3.27853 3.30330 3.30907 3.32068 3.34272 3.39494 3.41148 3.41745 3.42073 3.43072 3.43855 3.44773 3.45120 3.46229 3.46840 3.47790 3.48387 3.48438 3.49506 3.65838 3.76891 3.77490 3.78427 3.78731 3.79319 3.79803 3.81010 3.81868 3.83084 3.84339 3.86313 3.86477 3.87198 3.88886 3.88915 3.90270 3.92292 3.92917 3.93293 3.93762 3.97121 3.98616 3.98971 3.99447 3.99842 4.00542 4.01037 4.01624 4.01955 4.03079 4.03489 4.04074 4.04396 4.04797 4.06580 4.10160 4.11583 4.13567 4.17977 4.29817 4.31446 4.47430 4.73996 4.75642 5.09694 5.11515 5.11642 5.11917 5.12976 5.13350 5.13888 5.14249 5.15610 5.16974 5.19443 5.24438 5.25956 5.30692 5.35600 5.44789 5.46456 5.47970 5.48073 5.49085 5.49746 5.50979 5.52020 5.52422 5.53288 5.54980 5.57589 5.58771 5.59953 5.61219 5.71091 5.72629 5.73000 5.73889 5.74829 5.76027 5.76426 5.76942 5.78054 5.78198 5.80024 5.80825 5.82442 5.86671 5.90460 6.48095 6.50316 6.51850 6.52590 6.56229 6.58530 6.61009 6.73616 6.78568 14.68553 49.97966 49.98706 49.99117 49.99643 50.00717 50.00850 50.01012 50.01595 50.02694 50.03118 50.03823 50.04305 50.04994 50.06966 50.08445 66.93530 66.95260 66.96792 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 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 1.284923 -0.457817 -0.408112 -0.556470 -1.272113 0.334155 0.367102 -0.550012 0.278052 -0.738381 0.332711 0.306002 0.408351 -0.666436 0.349580 -0.653604 0.270836 -0.544295 0.236304 0.313711 -0.696451 0.373654 0.329120 -0.575653 0.336518 0.264548 -0.734364 0.316364 0.397906 -0.631927 0.356371 0.269665 -0.912372 0.475840 0.365977 -0.984547 0.492511 0.423266 -0.905467 0.385915 0.423588 -0.625787 0.351701 0.299458 -0.581905 0.250476 0.536217 0.364895 -1.00000 1.8641 -3.9477 0.0928 4.3667 -173.3102 -170.0650 -163.3420 0.1937 -0.0709 -0.3512 -4.4045 -1.1593 5.5637 0.1937 -0.0709 -0.3512 9.5165 -69.5897 4.1642 57.2497 -63.6999 -9.8180 9.5611 7.3757 6.3071 12.4328 -3824.4203 -3387.9485 -3176.7583 -18.0306 40.2304 11.9697 3.5916 -64.1594 -24.9270 -1258.7926 -1214.6389 -1011.5354 19.4707 24.3313 -70.4945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3869746 RMSD=3.699e-09 Dipole=0.2359442,-0.2494517,-1.683311 Quadrupole=2.9100572,-1.4009618,-1.5090954,-2.5197892,1.0668945,0.7336004 PG=C01 [X(B1F3H29O15)] 0 0.3324035683 0.1434202294 -1.7889752469 0 0.038364131 -1.036362616 -2.5441840164 0 1.599909156 0.6410712815 -2.1985077255 0 -0.6574617566 1.1192342847 -2.1128784036 0 0.289918585 -0.113456164 -0.3662657108 0 -2.5032895374 0.0999888294 1.9984187408 0 0.8398649509 3.685463164 -0.8820175181 0 0.7681657107 -3.5264256939 -1.328087391 0 0.5828401267 -2.837539293 -1.9840922171 0 0.1201416208 1.9057733473 3.1485149991 0 0.9829820177 1.9092199088 2.7015427181 0 0.0161324892 -3.4549237347 -0.7163679803 0 0.0463902646 1.039378611 3.6128106797 0 -2.7289950487 -0.7301317278 2.4522024998 0 -2.4240822558 -1.4181306961 1.8373090639 0 1.7863915197 3.4505162151 -0.9906840215 0 1.7843454013 2.7503466031 -1.6573057631 0 -3.2824204224 0.7463357361 -1.1933151966 0 -2.4489800187 0.9935005623 -1.6222526724 0 -3.1446717978 1.0141885129 -0.2732430949 0 -0.4519614495 -0.5798979566 4.1758459474 0 0.0388372459 -1.3111898315 3.7530782361 0 -1.3401899259 -0.6580663609 3.7785652401 0 3.9199665406 0.0344792422 -0.4119955954 0 3.5488257899 0.6746764341 0.2282604985 0 3.4551445038 0.2534164766 -1.2317116962 0 2.1595246657 1.6861802949 1.0769272169 0 1.4719404045 1.1197153615 0.6885855292 0 2.1341966778 2.471223134 0.4839461019 0 -2.8283355843 -1.9203775708 -1.8967935655 0 -3.1852835302 -1.0417574735 -1.6510783983 0 -2.0636378181 -1.7151640037 -2.4517473308 0 -1.3694573556 -2.3271774341 0.3794248044 0 -2.0270642176 -2.3766515631 -0.3513733698 0 -0.879139431 -1.5111754643 0.1613527987 0 -1.5136504249 1.5346564667 1.0555183983 0 -1.0078708676 1.7731424755 1.8804415914 0 -0.8941883886 0.9472635068 0.5810632976 0 2.1771828052 -1.9088020265 0.3899625382 0 1.9881510155 -2.6102312782 -0.266214488 0 2.9855278987 -1.4188710771 0.1219308324 0 0.5849374939 -2.6927898717 2.5928115488 0 1.3038476581 -2.4310666014 1.9910287121 0 -0.1662341384 -2.8464087859 2.0015211773 0 -0.9862223345 3.6856455746 -0.7529601436 0 -1.1477422563 3.1452738601 -1.5355436374 0 0.9896161485 -0.7527919223 -0.0817566534 0 -1.2374507629 3.086774623 -0.021256443 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3324,.1434,-1.789;.0384,-1.0364,-2.5442;1.5999,.6411,-2.1985;-.6575,1.1192,-2.1129;.2899,-.1135,-.3663;-2.5033,.1,1.9984;.8399,3.6855,-.882;.7682,-3.5264,-1.3281;.5828,-2.8375,-1.9841;.1201,1.9058,3.1485;.983,1.9092,2.7015;.0161,-3.4549,-.7164;.0464,1.0394,3.6128;-2.729,-.7301,2.4522;-2.4241,-1.4181,1.8373;1.7864,3.4505,-.9907;1.7843,2.7503,-1.6573;-3.2824,.7463,-1.1933;-2.449,.9935,-1.6223;-3.1447,1.0142,-.2732;-.452,-.5799,4.1758;.0388,-1.3112,3.7531;-1.3402,-.6581,3.7786;3.92,.0345,-.412;3.5488,.6747,.2283;3.4551,.2534,-1.2317;2.1595,1.6862,1.0769;1.4719,1.1197,.6886;2.1342,2.4712,.4839;-2.8283,-1.9204,-1.8968;-3.1853,-1.0418,-1.6511;-2.0636,-1.7152,-2.4517;-1.3695,-2.3272,.3794;-2.0271,-2.3767,-.3514;-.8791,-1.5112,.1614;-1.5136,1.5347,1.0555;-1.0079,1.7731,1.8804;-.8942,.9473,.5811;2.1772,-1.9088,.39;1.9882,-2.6102,-.2662;2.9855,-1.4189,.1219;.5849,-2.6928,2.5928;1.3038,-2.4311,1.991;-.1662,-2.8464,2.0015;-.9862,3.6856,-.753;-1.1477,3.1453,-1.5355;.9896,-.7528,-.0818;-1.2375,3.0868,-.0213; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF30/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 14H2OBF3OH CONF30 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2153.2048678446 48 48 48 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) -0.0634458953 0.000000 1.431324 0.000000 1.421951 2.317693 0.000000 1.427221 2.305818 2.309046 0.000000 1.446338 2.378732 2.375394 2.338314 0.000000 4.731532 5.327902 5.894336 4.620466 3.665965 0.000000 3.691363 5.069600 3.402813 3.215981 3.873013 5.685879 0.000000 3.724255 2.865644 4.337910 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6.143848 6.006178 5.054615 6.443271 1.799596 2.193775 2.202379 0.984358 0.000000 2.830071 2.896064 4.043116 3.484297 1.897023 2.934029 5.572132 2.998880 2.915400 4.647283 4.649641 2.313020 4.390273 3.046307 2.281301 5.748968 5.344365 3.564722 3.452398 3.420376 4.143177 3.712569 3.744942 5.074366 4.938553 4.882666 4.504979 3.567511 5.004374 2.864049 2.970448 2.876272 0.976640 1.526325 0.000000 3.665324 4.687936 4.591452 3.308228 2.826766 1.981595 3.730824 6.041756 5.722814 2.680977 3.013780 5.511418 3.036243 2.925244 3.187324 4.329866 4.440056 2.967701 2.887585 2.167193 3.915989 4.217332 3.500444 5.824802 5.201210 5.618000 3.676361 3.036539 3.809283 4.730941 4.093645 4.812975 3.923220 4.188230 3.237164 0.000000 4.232842 5.344646 4.971914 4.061648 3.207991 2.247140 3.834355 6.444718 6.222810 1.702355 2.157827 5.926608 2.156613 3.091207 3.491667 4.343368 4.611622 3.959279 3.866976 3.127345 3.333874 3.757056 3.102271 5.706295 4.969891 5.649210 3.268882 2.827888 3.508576 5.587816 5.013624 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4.786594 5.015629 3.196204 3.452694 3.321638 2.900481 2.827826 5.628246 5.934358 5.336013 6.005675 5.365531 5.613695 3.834986 3.422572 3.464410 5.578542 4.847180 5.445042 5.430364 5.530054 4.615504 1.909136 2.322669 2.249028 6.065032 6.551365 6.176965 6.599835 6.399536 6.359387 0.978342 1.518070 4.439117 0.000000 BF3H29O15(1-) 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 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1541,-1.4666,-.0285;.4987,-2.7385,.0101;2.2419,-1.4879,.887;1.6796,-1.2934,-1.3441;.234,-.3873,.255;-1.873,1.5862,-2.0045;3.6473,1.1695,-.7075;-1.7434,-2.9483,1.7823;-.9584,-3.1622,1.2559;-.01,3.6493,-.0709;.5542,3.3177,.6474;-2.2875,-2.431,1.1649;-.9397,3.5932,.2517;-2.8293,1.5314,-1.8361;-2.9373,.6673,-1.4047;3.8924,1.0079,.2288;3.6796,.0762,.3748;-.0995,-.8478,-3.4681;.6329,-1.0396,-2.8626;-.2933,.0841,-3.2913;-2.6686,3.2079,.4751;-2.8319,2.4958,1.1237;-2.8826,2.7787,-.3751;1.8026,-.147,3.5235;1.8348,.7103,3.0528;2.1946,-.7595,2.8855;1.6499,1.8808,1.5465;1.1325,1.2177,1.0597;2.5413,1.7795,1.1419;-1.6366,-2.8034,-2.1932;-1.2188,-2.1588,-2.8012;-.9014,-3.1283,-1.6558;-2.5033,-.9891,-.3407;-2.4391,-1.6754,-1.0434;-1.5703,-.7255,-.2233;.0948,1.579,-1.7711;.0704,2.435,-1.2613;.1192,.9045,-1.0652;-.7862,-.5655,2.7619;-1.0789,-1.4993,2.7385;.0446,-.4956,3.2817;-3.1117,.8206,1.9413;-2.3276,.4824,2.4086;-3.234,.1943,1.2131;2.8635,1.1778,-2.3618;2.7689,.2209,-2.439;-.1259,-.4362,1.1755;1.9385,1.4785,-2.2564; 0.2210588 0.2061919 0.1981023 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= 1002 RedAO= T EigKep= 1.55D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 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= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39821165514 -1471.45594832399 -0.057736668854 -1471.45628928579 -0.000340961796 -1471.45692477967 -0.000635493882 -1471.45697169631 -0.000046916646 -1471.45697320015 -0.000001503837 -1471.45697337686 -0.000000176707 -1471.45697339830 -0.000000021439 -1471.45697339859 -0.000000000297 -1471.45697339886 -0.000000000261 -1471.45697340 10 1.466590644451e+03 -7.811493498899e+03 2.720304459100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 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. PT7286.400S Tue Nov 5 23:05:43 2024 -24.56751 -24.56273 -24.56135 -19.04445 -19.04386 -19.04376 -19.04344 -19.03999 -19.03961 -19.03683 -19.03572 -19.03517 -19.03508 -19.03232 -19.02602 -19.02308 -19.01670 -19.00784 -6.76784 -1.11560 -1.07502 -1.07121 -0.94742 -0.94044 -0.93696 -0.93269 -0.93116 -0.92877 -0.92476 -0.92273 -0.91978 -0.91775 -0.91229 -0.90932 -0.90840 -0.90227 -0.88869 -0.49769 -0.46483 -0.45990 -0.45651 -0.45214 -0.44796 -0.44592 -0.44455 -0.44276 -0.44062 -0.43780 -0.43421 -0.43145 -0.42877 -0.42710 -0.41770 -0.41465 -0.41247 -0.36343 -0.34819 -0.34415 -0.34224 -0.33909 -0.33312 -0.33194 -0.32959 -0.32498 -0.32024 -0.31730 -0.31267 -0.30958 -0.30590 -0.30109 -0.29703 -0.29444 -0.29134 -0.28936 -0.28106 -0.27524 -0.25254 -0.24523 -0.24271 -0.24084 -0.23811 -0.23644 -0.23557 -0.23223 -0.23132 -0.23002 -0.22498 -0.22245 -0.21969 -0.21620 -0.20262 0.07178 0.09631 0.09804 0.10633 0.13881 0.14071 0.14428 0.14802 0.15042 0.17715 0.18196 0.18692 0.18860 0.18892 0.19277 0.19453 0.19964 0.21889 0.22518 0.22564 0.22936 0.23206 0.23426 0.23540 0.23759 0.23839 0.24164 0.24395 0.24852 0.25057 0.26075 0.26247 0.26382 0.26965 0.27474 0.28009 0.28317 0.28731 0.28916 0.29239 0.29362 0.29526 0.29735 0.30140 0.30194 0.30895 0.30996 0.31193 0.31526 0.31699 0.31789 0.32140 0.32460 0.32568 0.33261 0.33556 0.33640 0.33964 0.34131 0.34278 0.34450 0.34796 0.35111 0.35225 0.35488 0.35803 0.36299 0.36464 0.37142 0.37320 0.37757 0.37898 0.38802 0.39274 0.39372 0.40173 0.40557 0.41695 0.42139 0.42733 0.43229 0.43673 0.43988 0.44329 0.45122 0.45719 0.46355 0.47977 0.48541 0.48978 0.49601 0.49917 0.50537 0.51798 0.52310 0.53098 0.53953 0.55262 0.55615 0.56348 0.56780 0.57366 0.57722 0.58064 0.58359 0.58669 0.59065 0.59590 0.60371 0.60510 0.60619 0.61071 0.61264 0.61572 0.62110 0.62254 0.62779 0.62997 0.63403 0.64146 0.64716 0.65157 0.65699 0.65835 0.66032 0.66520 0.67368 0.67669 0.68658 0.69222 0.69594 0.70240 0.70883 0.71443 0.71583 0.71850 0.72474 0.73175 0.73480 0.73640 0.74535 0.75303 0.76148 0.76585 0.77015 0.77583 0.78541 0.78765 0.79253 0.79681 0.80130 0.80490 0.80865 0.81833 0.81952 0.82652 0.83385 0.83892 0.83993 0.85290 0.85903 0.86299 0.86696 0.88201 0.88724 0.89346 0.89893 0.90031 0.90890 0.91311 0.91795 0.92382 0.92646 0.93135 0.94133 0.94705 0.96095 0.96590 0.97273 0.97642 0.98178 0.98432 0.98800 0.99124 0.99399 0.99699 1.00984 1.01128 1.01927 1.02065 1.02535 1.02986 1.03311 1.03504 1.03834 1.04496 1.04776 1.04901 1.05505 1.06248 1.06430 1.06789 1.07297 1.07602 1.07997 1.08731 1.08856 1.09338 1.09542 1.09852 1.09926 1.10849 1.11021 1.11085 1.11302 1.11989 1.12353 1.12943 1.13092 1.13381 1.13607 1.14340 1.14499 1.14630 1.15095 1.15571 1.16165 1.16685 1.17085 1.17529 1.17891 1.18803 1.19184 1.19467 1.19737 1.20555 1.21205 1.21254 1.21972 1.22425 1.22606 1.23311 1.23771 1.24238 1.24656 1.25724 1.26124 1.26376 1.27218 1.27476 1.27806 1.28212 1.28598 1.29011 1.29658 1.30400 1.30721 1.31095 1.31990 1.32975 1.33009 1.33106 1.33634 1.34535 1.34984 1.35693 1.35947 1.37031 1.37374 1.38390 1.38718 1.39343 1.39550 1.39853 1.40786 1.40997 1.41552 1.42214 1.42989 1.43526 1.43968 1.44763 1.45371 1.45730 1.46402 1.46852 1.47348 1.47709 1.48583 1.48937 1.49179 1.50037 1.51037 1.51270 1.51572 1.52468 1.52798 1.53479 1.53548 1.54116 1.54522 1.55442 1.56072 1.56565 1.57311 1.57835 1.58642 1.59043 1.59969 1.60322 1.60908 1.61228 1.61939 1.62199 1.62637 1.63713 1.64953 1.65669 1.65857 1.66917 1.67438 1.67843 1.69164 1.70051 1.70291 1.71650 1.72294 1.73497 1.74974 1.75062 1.76437 1.76958 1.77883 1.78236 1.79415 1.80091 1.80376 1.81360 1.81730 1.82852 1.83146 1.83574 1.84136 1.84962 1.86587 1.87155 1.88669 1.91149 1.91504 1.92500 1.94757 1.95404 1.96526 1.97819 2.00276 2.01114 2.01566 2.03268 2.03958 2.04063 2.04735 2.06296 2.07595 2.09109 2.10649 2.11240 2.11488 2.13018 2.14094 2.14441 2.14752 2.16913 2.17754 2.19161 2.20790 2.21920 2.22528 2.23618 2.24659 2.24808 2.25787 2.26676 2.27773 2.28728 2.29711 2.30232 2.30897 2.31918 2.32980 2.33892 2.34758 2.35360 2.37534 2.39192 2.40602 2.41962 2.44726 2.45377 2.48717 2.51543 2.57230 2.62888 2.66884 2.71826 2.77335 2.78734 2.80325 2.80792 2.81578 2.82098 2.83035 2.84134 2.84260 2.84879 2.85615 2.86456 2.86873 2.88713 2.89075 2.89790 2.90541 2.91927 2.92709 2.97100 2.98512 2.99143 3.00154 3.02838 3.04090 3.06350 3.07413 3.10413 3.11577 3.14561 3.16670 3.19364 3.23660 3.24085 3.24843 3.25125 3.26474 3.27807 3.27889 3.28884 3.29949 3.30910 3.31229 3.32130 3.33878 3.34463 3.36147 3.36330 3.36709 3.37411 3.37901 3.38905 3.40160 3.40777 3.42609 3.43013 3.43803 3.44520 3.45515 3.45757 3.46777 3.46841 3.47293 3.48367 3.49209 3.49559 3.50705 3.51074 3.51839 3.52196 3.52850 3.53288 3.53579 3.53992 3.54381 3.55133 3.55560 3.55947 3.56530 3.57225 3.57699 3.58981 3.59449 3.59578 3.60192 3.60637 3.61792 3.62746 3.63636 3.64013 3.64677 3.65359 3.66646 3.67025 3.67589 3.68035 3.68294 3.69269 3.70225 3.70794 3.71506 3.72664 3.73923 3.75835 3.82315 3.83091 3.84744 3.90847 3.92564 3.95590 3.97384 3.97584 3.99130 4.00458 4.01808 4.03067 4.03644 4.04012 4.05380 4.06277 4.06775 4.09367 4.11089 4.15469 4.16220 4.18415 4.19932 4.20241 4.21302 4.22113 4.22672 4.23607 4.24006 4.24868 4.25495 4.26286 4.27198 4.28164 4.28616 4.29579 4.30503 4.31384 4.31814 4.33021 4.33455 4.34824 4.35664 4.35867 4.36338 4.37481 4.37903 4.38997 4.39579 4.40256 4.41736 4.43429 4.44237 4.44572 4.47333 4.48178 4.49106 4.49397 4.50968 4.52237 4.52306 4.53061 4.55641 4.56882 4.57456 4.71624 4.72311 4.74634 4.77393 4.79218 4.80048 4.81006 4.81519 4.81950 4.82387 4.83464 4.84394 4.84682 4.85453 4.86262 4.87122 4.88375 4.88840 4.89719 4.90347 4.91708 4.92325 4.93788 4.94535 4.95356 4.95912 4.97470 4.98324 4.98942 4.99047 5.00192 5.01180 5.01755 5.02175 5.03222 5.04368 5.05211 5.05467 5.08111 5.08673 5.09693 5.09970 5.10511 5.10990 5.11354 5.11379 5.11837 5.12423 5.12622 5.12771 5.13856 5.16009 5.16990 5.17796 5.18069 5.18513 5.20885 5.24104 5.24723 5.26035 5.27697 5.28361 5.28862 5.28985 5.29651 5.30983 5.31321 5.31653 5.31879 5.32619 5.33131 5.33238 5.34727 5.34882 5.35761 5.36278 5.37035 5.37593 5.37898 5.38190 5.38433 5.39048 5.39300 5.39683 5.40159 5.40710 5.40844 5.41158 5.41905 5.42447 5.42610 5.43443 5.43950 5.44565 5.44750 5.44951 5.46014 5.46297 5.46995 5.48301 5.48796 5.49254 5.51868 5.52030 5.52310 5.52685 5.53181 5.53221 5.54402 5.54796 5.55514 5.56185 5.56412 5.56761 5.57188 5.59024 5.60966 5.62307 5.64946 5.65576 5.66644 5.66840 5.67840 5.68154 5.68608 5.68856 5.69194 5.69650 5.69718 5.69923 5.70221 5.70417 5.70656 5.71469 5.72965 5.73271 5.74416 5.75070 5.75130 5.75883 5.76300 5.77090 5.78261 5.78844 5.79480 5.81552 5.82434 5.82783 5.83710 5.83892 5.85364 5.86086 5.86850 5.88476 5.89012 5.89314 5.90986 5.91940 5.93167 5.94149 5.95941 5.96586 5.97062 6.00060 6.01289 6.03446 6.05074 6.11068 6.11999 6.24399 6.60001 6.61864 6.65006 6.67358 6.70868 6.72359 6.73205 6.74140 6.74821 6.75631 6.76470 6.82319 6.83511 6.84920 6.86958 6.95013 6.96154 7.00441 7.04912 7.05826 7.06443 7.07931 7.08262 7.08568 7.09542 7.09727 7.10739 7.10951 7.11337 7.11817 7.12483 7.13587 7.14404 7.14507 7.14994 7.15302 7.16699 7.16772 7.17297 7.17629 7.18064 7.19102 7.19663 7.19700 7.21331 7.21789 7.22626 7.23447 7.24675 7.27356 7.36041 7.41395 7.47879 7.48639 7.54479 7.57461 7.77787 8.14520 8.17160 14.45282 14.45629 14.46239 14.46296 14.46424 14.46721 14.46782 14.46882 14.47049 14.47359 14.47578 14.47824 14.48179 14.48345 14.48643 14.48806 14.49476 14.49784 14.49954 14.50155 14.50333 14.51372 14.51544 14.51971 14.52146 14.52837 14.53070 14.53452 14.53969 14.54402 14.54980 14.55316 14.55426 14.56418 14.57051 14.57452 14.57783 14.58074 14.58640 14.59459 14.60506 14.62633 14.63797 14.71675 14.75066 14.75426 14.76905 14.77215 14.77720 14.77961 14.78050 14.78560 14.78714 14.79581 14.81037 14.83076 14.84021 14.85434 14.85741 14.88071 15.09917 15.13890 15.16051 15.16905 15.17420 15.17947 15.18509 15.18677 15.18985 15.19315 15.19418 15.19640 15.20364 15.21116 15.22393 16.16552 19.43229 19.46871 19.47315 19.47836 19.50498 19.50867 19.51922 19.54821 19.57641 19.59372 19.60930 19.66215 19.68535 19.73284 19.76183 50.11072 50.11680 50.11902 50.12491 50.12665 50.13436 50.14144 50.14328 50.15397 50.15773 50.17362 50.17972 50.18760 50.20529 50.31349 67.11485 67.17402 67.18250 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 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 1.355363 -0.468391 -0.450411 -0.577346 -1.278379 0.304826 0.367341 -0.606516 0.291241 -0.738917 0.301331 0.301507 0.430351 -0.625276 0.305585 -0.634018 0.257615 -0.604017 0.302916 0.278572 -0.717165 0.371986 0.321841 -0.617096 0.329759 0.279018 -0.791107 0.404760 0.371691 -0.600120 0.347495 0.253531 -0.863778 0.406595 0.448159 -0.927386 0.478783 0.509073 -0.822488 0.345943 0.386111 -0.603790 0.325317 0.262387 -0.595360 0.250930 0.594689 0.336844 -1.00000 1.6806 -3.6129 0.1259 3.9866 -170.5954 -167.3851 -160.9026 0.5004 0.1091 -0.4930 -4.3010 -1.0908 5.3918 0.5004 0.1091 -0.4930 8.1693 -64.9292 4.9796 54.8991 -60.1730 -9.5920 8.4529 7.7043 5.5768 11.5954 -3774.6791 -3340.8808 -3132.9247 -11.6690 41.0337 12.1878 -1.0086 -57.0732 -24.1558 -1236.1974 -1196.4618 -998.4310 19.3136 23.6878 -66.9459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4569734 RMSD=3.926e-09 Dipole=0.2267764,-0.2418889,-1.5330062 Quadrupole=2.9106764,-1.2111396,-1.6995367,-2.3677807,0.970124,0.891243 PG=C01 [X(B1F3H29O15)] 0 0.3324035683 0.1434202294 -1.7889752469 0 0.038364131 -1.036362616 -2.5441840164 0 1.599909156 0.6410712815 -2.1985077255 0 -0.6574617566 1.1192342847 -2.1128784036 0 0.289918585 -0.113456164 -0.3662657108 0 -2.5032895374 0.0999888294 1.9984187408 0 0.8398649509 3.685463164 -0.8820175181 0 0.7681657107 -3.5264256939 -1.328087391 0 0.5828401267 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