Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OBF3OH CONF19 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:.407,.7418,-1.6027;-.7053,1.0817,-2.4021;1.2634,-.0679,-2.3737;1.0752,1.9582,-1.2951;.0037,.0803,-.3799;-3.013,2.6272,.235;3.5622,-1.4172,.1456;-.5515,-2.7824,-2.5683;-.1073,-2.0646,-3.0278;.025,3.3472,1.0462;.4408,2.697,1.6229;-.043,-2.8693,-1.7411;.2954,3.0668,.1644;-2.7707,2.8293,1.1569;-1.8633,3.181,1.1172;3.0878,-1.8589,.8846;2.7897,-1.1206,1.4321;-.0827,-.5171,3.6047;-.1584,-1.4365,3.3134;-.8531,-.091,3.185;-2.6137,-1.3784,-1.2887;-2.0716,-1.9668,-1.8505;-1.9691,-.7159,-1.0147;4.113,-.3255,-1.128;3.3495,-.2822,-1.7125;4.092,.5218,-.6411;-1.9815,.4004,1.7981;-2.381,1.3037,1.6836;-1.349,.3346,1.0653;.6884,-2.5101,-.08;1.6235,-2.3874,.2256;.183,-2.7987,.7066;-3.1017,-2.0884,1.3501;-2.9455,-1.1664,1.6318;-3.0515,-2.0212,.3755;1.6429,.6686,1.8766;1.1032,.4894,1.0865;1.1324,.2719,2.6201;-.813,-3.0288,2.1544;-1.724,-2.7283,1.8601;-.9164,-3.9194,2.4914;3.6465,1.9927,.3551;2.9728,2.3472,-.2325;3.1298,1.6075,1.0801;-3.2629,1.881,-1.4771;-2.3849,1.7718,-1.8662;.2535,-.8749,-.3442;-3.6051,.9835,-1.4388; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521604/Gau-1835321.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521604/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF19/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 CONF19 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 R53 1 1 1 1 2 4 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 46 13 29 37 47 14 45 16 24 9 12 22 11 13 15 30 15 28 17 31 19 20 38 27 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4113 1.4084 1.4215 1.4476 1.8932 1.9918 1.9957 1.8779 0.988 0.9744 1.8843 0.9829 1.7655 0.9611 0.9749 1.8685 0.9635 0.9639 1.897 1.8502 0.9739 1.6603 0.9663 1.6906 0.9674 0.9753 1.7517 1.8542 0.9776 0.9641 1.837 0.9626 0.9774 1.8315 0.9944 0.9703 1.8471 0.9913 0.9785 1.7126 1.7723 0.9767 0.9782 1.6024 0.9735 0.9853 1.9305 1.0034 0.9579 0.9617 0.9701 0.9665 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 1 1 29 29 37 9 9 12 11 11 13 8 4 6 6 15 10 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 14 12 12 12 31 31 32 34 34 35 27 21 37 37 38 18 32 32 40 26 26 43 36 6 6 46 2 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 34 35 36 36 36 38 39 39 39 42 42 42 44 45 45 45 46 3 4 5 4 5 5 46 13 29 37 47 37 47 47 12 22 22 13 15 15 30 10 15 28 28 14 17 31 31 20 38 38 27 23 35 35 21 25 26 26 28 29 34 29 34 34 27 31 32 47 32 47 47 35 40 40 33 33 38 44 44 36 40 41 41 43 44 44 42 46 48 48 45 107.9146 106.678 111.6467 108.942 111.6617 109.831 128.8031 116.7936 137.9279 113.3846 113.7001 78.673 105.5683 91.9658 103.3713 103.5109 97.8873 103.3099 110.3662 106.7335 161.9349 160.386 105.541 99.6669 97.2473 163.8535 103.3853 105.3902 101.0963 102.9366 108.2463 96.2735 156.6859 101.9013 116.2412 98.1811 159.1658 102.6183 99.7861 104.2649 124.8487 98.6385 99.2168 103.6826 123.4024 102.3989 164.9207 132.3518 117.4047 86.9324 106.0146 99.7207 105.9283 102.3813 98.4946 107.4801 155.5318 159.8632 104.5395 100.4677 154.9919 164.7783 103.4033 117.9574 106.4766 97.7134 102.5457 103.2863 155.7492 106.8573 112.3769 103.5322 163.9447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 14 16 24 5 16 30 5 33 5 14 16 24 5 16 30 5 33 5 6 7 26 29 31 32 37 40 47 6 7 26 29 31 32 37 40 47 45 24 42 27 30 39 36 39 30 45 24 42 27 30 39 36 39 30 4 2 1 6 1 6 7 1 3 4 2 1 6 1 6 7 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.4981 168.5677 184.1132 171.6434 170.5925 180.7238 174.2394 185.7085 169.0816 171.8712 172.7829 179.6294 189.8351 182.9358 183.0915 176.9428 176.1226 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 11 15 11 13 8 8 8 6 28 6 15 7 7 7 17 17 17 19 38 19 20 18 18 18 23 35 22 23 7 7 25 25 20 29 34 20 28 29 12 12 31 31 47 47 35 40 34 40 34 34 35 35 37 44 37 38 26 43 6 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 42 42 45 45 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 46 13 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 13 13 15 15 30 30 30 15 15 28 28 30 30 30 30 30 30 20 20 38 38 27 27 27 22 22 35 35 42 42 42 42 28 28 28 34 34 34 39 39 39 39 39 39 34 34 35 35 39 39 39 39 38 38 44 44 44 44 46 46 46 46 46 13 13 13 29 37 47 29 37 47 29 37 47 45 10 20 28 34 20 28 34 20 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 4 4 14 14 31 32 47 10 10 27 27 12 32 47 12 32 47 27 27 36 36 28 29 34 8 8 33 33 43 44 43 44 14 14 14 33 33 33 40 41 40 41 40 41 27 27 21 21 32 41 32 41 18 18 42 42 36 36 2 2 163.5627 -79.502 40.4925 79.4231 -164.3254 -41.735 -46.523 -145.7118 110.9538 -167.4345 93.3768 -9.9577 71.5995 -27.5892 -130.9237 -66.1879 68.5445 -140.1191 -10.8351 119.129 -27.9051 101.3789 -128.657 61.1035 -169.6126 -39.6485 -51.4037 81.4255 -169.4993 114.8106 -112.3601 -3.2849 -167.1295 -34.3002 74.775 170.3925 -9.9864 32.962 -147.4169 -72.6498 106.9712 19.6033 130.1104 -78.2824 32.2247 -92.7315 13.0417 10.0376 115.8108 66.9074 -39.0763 -66.6773 39.1895 8.7974 -107.598 -39.7528 71.8417 -116.4232 90.3101 -16.0565 -84.2002 17.9843 56.4625 -50.7333 25.6416 -170.2403 -62.9935 131.5768 -64.3052 42.9417 -54.0374 56.3548 64.8077 -41.0582 -137.3998 -23.9889 80.1735 19.7527 -85.6755 117.9179 10.2706 -116.481 -12.0316 -12.9583 91.491 109.6695 -1.3005 -116.4671 -78.3018 138.5275 22.7369 -39.8238 77.9075 155.2313 -87.0374 51.9314 169.6627 -61.9144 48.1896 23.4843 -79.6766 -90.0907 144.1436 14.9164 -110.8493 -3.8437 176.6346 -1.0322 178.4969 -63.8195 37.3569 91.1307 -27.6904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2132.8746294213 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= 5.87D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 38 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00140 0.00259 0.00392 0.00463 0.00468 0.00518 0.00614 0.00639 0.00670 0.00714 0.00766 0.00820 0.00830 0.00903 0.00955 0.01054 0.01205 0.01226 0.01267 0.01344 0.01513 0.01554 0.01738 0.02038 0.02105 0.02249 0.02549 0.02686 0.02948 0.03045 0.03152 0.03208 0.03623 0.03700 0.03808 0.03956 0.04053 0.04368 0.04534 0.04668 0.04793 0.04966 0.05077 0.05140 0.05246 0.05390 0.05454 0.05516 0.05665 0.05813 0.05839 0.05958 0.06058 0.06231 0.06330 0.06364 0.06482 0.06629 0.06666 0.06963 0.07004 0.07039 0.07100 0.07299 0.07475 0.07637 0.07687 0.07975 0.08223 0.08364 0.08450 0.08701 0.08786 0.08980 0.09391 0.09534 0.09781 0.10110 0.10346 0.10622 0.10718 0.11046 0.11166 0.11245 0.11579 0.11832 0.12295 0.12654 0.13312 0.13478 0.13682 0.13853 0.14583 0.16143 0.16917 0.17600 0.18487 0.19078 0.19763 0.20158 0.21156 0.22265 0.25955 0.37889 0.40857 0.42299 0.43357 0.44144 0.44558 0.45912 0.46702 0.48166 0.48357 0.48631 0.49092 0.50262 0.50413 0.50557 0.50988 0.51399 0.51456 0.51992 0.52395 0.52734 0.53112 0.53357 0.53919 0.54085 0.54481 0.54606 0.54752 0.55132 0.55184 0.55912 0.57738 0.59085 0.70855 -9.92567714e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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1.81213 2.29065 1.73482 1.67571 1.80741 2.07750 1.80475 2.82815 2.25467 2.12033 1.43493 1.85345 1.73667 1.89358 1.77873 1.74589 1.91973 2.74565 2.72202 1.81150 1.76469 2.70677 2.83474 1.78810 2.13371 1.86416 1.67066 1.84091 1.79128 2.66163 1.84772 2.01605 1.78397 2.74666 3.00246 2.89515 2.87321 3.25073 2.94562 2.93062 3.08780 2.99753 3.25224 2.95914 2.99402 2.98149 3.06351 3.29087 3.19386 3.23643 3.05530 3.10753 2.72599 -1.51375 0.58437 1.33589 -2.90208 -0.78379 -0.95052 -2.54997 2.02179 -3.06966 1.61408 -0.09735 1.12052 -0.47893 -2.19035 -0.85571 1.15230 -2.37544 0.02889 2.20952 -0.56884 1.83549 -2.26707 0.94707 -2.93179 -0.75116 -0.92249 1.32555 -3.03623 2.11357 -1.92157 -0.00016 -2.81934 -0.57130 1.35011 3.02271 -0.12987 0.64395 -2.50864 -1.27203 1.85857 0.16417 2.08063 -1.50932 0.40714 -1.50644 0.32099 0.28471 2.11213 1.09229 -0.81725 -1.14187 0.72171 0.35258 -1.78543 -0.57361 1.43840 -1.84667 1.69469 -0.17211 -1.61966 0.15038 0.94531 -0.92467 0.23819 -3.08333 -1.16915 2.09073 -1.23079 0.68339 -1.04511 0.95182 1.13981 -0.73290 -2.42994 -0.37989 1.44742 0.33108 -1.51131 2.16021 0.28796 -2.00479 -0.19957 -0.21642 1.58880 2.04061 0.01998 -1.96952 -1.39198 2.36486 0.37393 -0.64343 1.44467 2.68762 -1.50747 0.87912 2.96721 -1.04491 0.92888 0.39583 -1.44443 -1.54503 2.45200 0.29075 -1.99541 -0.02920 3.07907 -0.09973 3.07484 -1.12217 0.61750 1.52408 -0.59314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.001104 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.962905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 4 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 46 13 29 37 47 14 45 16 24 9 12 22 11 13 15 30 15 28 17 31 19 20 38 27 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4124 1.4231 1.4391 1.4499 1.8889 1.8699 1.9091 1.8846 0.9883 0.978 1.8845 0.9831 1.8079 0.9662 0.9763 1.9328 0.9663 0.9701 1.9204 1.8839 0.9752 1.7285 0.9727 1.7206 0.9723 0.9772 1.7993 1.8622 0.978 0.9738 1.8718 0.9685 0.9787 1.8695 0.9905 0.9757 1.8292 0.9911 0.9775 1.7344 1.8285 0.9805 0.9787 1.6423 0.9766 0.9844 1.9546 1.0025 0.9611 0.9676 0.9727 0.9699 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 1 29 29 37 9 9 12 11 11 13 8 4 6 6 15 10 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 14 12 12 12 31 31 32 34 34 35 27 21 37 37 38 18 32 32 40 26 26 43 36 6 6 46 2 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 34 35 36 36 36 38 39 39 39 42 42 42 44 45 45 45 46 3 4 5 4 5 5 46 13 29 37 47 37 47 47 12 22 22 13 15 15 30 10 15 28 28 14 17 31 31 20 38 38 27 23 35 35 21 25 26 26 28 29 34 29 34 34 27 31 32 47 32 47 47 35 40 40 33 33 38 44 44 36 40 41 41 43 44 44 42 46 48 48 45 108.6855 107.1216 111.7017 108.5302 110.9241 109.7524 130.757 116.9773 137.3351 107.4638 113.1494 78.3278 108.9766 90.2839 103.0882 106.3619 99.5424 103.2758 114.8189 109.0313 159.4827 162.2963 105.9092 99.4169 95.3758 161.582 103.6153 106.0756 101.2141 103.3564 111.904 96.6262 155.6038 101.1036 118.1138 98.1368 151.151 102.3013 97.6134 103.8256 131.2319 99.3951 96.0243 103.5558 119.0309 103.4117 162.0382 129.1937 121.4824 82.2127 106.1965 99.4866 108.491 101.9179 100.0267 109.9917 157.3065 155.9518 103.7902 101.1112 155.0865 162.4234 102.4492 122.246 106.8076 95.7137 105.4855 102.6312 152.4893 105.8652 115.5113 102.2135 157.3541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 14 16 24 5 16 30 5 33 5 14 16 24 5 16 30 5 33 6 7 26 29 31 32 37 40 47 6 7 26 29 31 32 37 40 45 24 42 27 30 39 36 39 30 45 24 42 27 30 39 36 39 4 2 1 6 1 6 7 1 3 4 2 1 6 1 6 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.0297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.8936 164.6332 186.2539 168.7696 167.9128 176.9212 171.7633 186.3452 169.5594 171.54 170.8352 175.5201 188.5374 182.991 185.4411 175.064 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 11 15 11 13 8 8 8 6 28 6 15 7 7 7 17 17 17 19 38 19 20 18 18 18 23 35 22 23 7 7 25 25 20 29 34 20 28 29 12 12 31 31 47 47 35 40 34 40 34 34 35 35 37 44 37 38 26 43 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 42 42 45 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 46 13 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 13 13 15 15 30 30 30 15 15 28 28 30 30 30 30 30 30 20 20 38 38 27 27 27 22 22 35 35 42 42 42 42 28 28 28 34 34 34 39 39 39 39 39 39 34 34 35 35 39 39 39 39 38 38 44 44 44 44 46 46 46 46 13 13 13 29 37 47 29 37 47 29 37 47 45 10 20 28 34 20 28 34 20 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 4 4 14 14 31 32 47 10 10 27 27 12 32 47 12 32 47 27 27 36 36 28 29 34 8 8 33 33 43 44 43 44 14 14 14 33 33 33 40 41 40 41 40 41 27 27 21 21 32 41 32 41 18 18 42 42 36 36 2 156.1975 -86.7229 33.4894 76.5395 -166.2788 -44.9087 -54.458 -146.0856 115.8573 -175.879 92.4934 -5.5638 64.1998 -27.4278 -125.4849 -49.0619 66.018 -136.0933 1.6498 126.5917 -32.598 105.1451 -129.9131 54.2621 -167.9948 -43.053 -52.8584 75.9548 -173.9609 121.101 -110.0858 -0.0014 -161.5332 -32.72 77.3643 173.2025 -7.4635 36.9086 -143.7574 -72.87 106.464 9.39 119.1963 -86.4967 23.3096 -86.3175 18.3819 16.3258 121.0252 62.5629 -46.849 -65.4343 41.3443 20.2182 -102.3022 -32.8407 82.4466 -105.7586 97.1156 -9.839 -92.8016 8.6013 54.1813 -52.9577 13.6198 -176.6645 -66.9975 119.7683 -70.516 39.1511 -59.887 54.5432 65.3305 -41.9689 -139.2211 -21.7744 82.9321 18.9823 -86.5858 123.7783 16.5036 -114.8548 -11.4255 -12.3897 91.0396 116.8912 1.1316 -112.8659 -79.7497 135.5066 21.4316 -36.8692 82.7622 153.961 -86.4076 50.3604 169.9918 -59.8752 53.2133 22.6849 -82.7496 -88.5278 140.4965 16.6599 -114.3158 -1.7087 176.4667 -5.6872 176.1187 -64.3088 35.3602 87.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0609686969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.407,.7418,-1.6027;-.7053,1.0817,-2.4021;1.2634,-.0679,-2.3737;1.0752,1.9582,-1.2951;.0037,.0803,-.3799;-3.0129,2.6272,.235;3.5622,-1.4172,.1456;-.5515,-2.7824,-2.5683;-.1073,-2.0646,-3.0278;.0251,3.3472,1.0462;.4408,2.697,1.6229;-.0431,-2.8693,-1.7411;.2954,3.0668,.1644;-2.7707,2.8293,1.1569;-1.8633,3.181,1.1172;3.0879,-1.8589,.8846;2.7897,-1.1206,1.4321;-.0827,-.5171,3.6047;-.1584,-1.4365,3.3134;-.8531,-.091,3.185;-2.6137,-1.3784,-1.2887;-2.0716,-1.9668,-1.8505;-1.9691,-.716,-1.0147;4.113,-.3255,-1.1279;3.3495,-.2822,-1.7125;4.092,.5218,-.6411;-1.9815,.4004,1.7981;-2.381,1.3037,1.6836;-1.349,.3346,1.0653;.6884,-2.5101,-.08;1.6235,-2.3874,.2256;.1831,-2.7987,.7066;-3.1017,-2.0884,1.3501;-2.9455,-1.1664,1.6318;-3.0515,-2.0212,.3755;1.6429,.6686,1.8766;1.1032,.4894,1.0865;1.1324,.2719,2.6201;-.813,-3.0288,2.1544;-1.724,-2.7283,1.8601;-.9164,-3.9194,2.4915;3.6465,1.9927,.3551;2.9727,2.3472,-.2325;3.1298,1.6075,1.0801;-3.2629,1.881,-1.4771;-2.3848,1.7718,-1.8662;.2535,-.8749,-.3441;-3.6051,.9835,-1.4388; 0.000000 1.411315 0.000000 1.408388 2.279953 0.000000 1.421546 2.272479 2.303073 0.000000 1.447613 2.365307 2.363110 2.347896 0.000000 4.316005 3.829859 5.688248 4.416098 3.995619 0.000000 4.203908 5.562954 3.667711 4.433275 3.896327 7.719918 0.000000 3.777774 3.870747 3.271139 5.171200 3.645873 6.571255 5.113842 0.000000 3.189279 3.263152 2.508670 4.536952 3.409432 6.411044 4.894379 0.961121 0.000000 3.735031 4.190041 4.989227 2.917812 3.564716 3.225821 6.001821 7.139302 6.775151 0.000000 3.772035 4.485896 4.928936 3.076184 3.324081 3.722871 5.371357 6.969572 6.678493 0.963508 0.000000 3.641730 4.060296 3.155175 4.975433 3.248861 6.552626 4.320408 0.974869 1.519043 6.813150 6.521833 0.000000 2.922455 3.395443 4.147986 1.991797 3.049749 3.338172 5.547847 6.511441 6.056729 0.963950 1.511683 6.243674 0.000000 4.697941 4.470589 6.093682 4.643489 4.197134 0.974429 7.691555 7.091803 6.968187 2.845436 3.247811 6.950727 3.231432 0.000000 4.301362 4.258302 5.702479 3.993655 3.916828 1.551315 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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:.7005,-1.2148,1.1093;-.1943,-1.9736,1.8959;1.6721,-.6246,1.9652;1.368,-2.1317,.2235;.0084,-.2024,.3359;-2.9672,-2.6344,-.5515;3.478,1.6306,-.0392;-.0946,1.3807,3.4044;.4998,.6192,3.3872;-.0852,-2.7721,-2.0943;.2135,-1.9736,-2.5491;.2112,1.917,2.6481;.3973,-2.7431,-1.2532;-2.882,-2.5615,-1.5231;-1.9702,-2.8365,-1.7329;2.8826,2.2168,-.5572;2.5313,1.6315,-1.2502;-.6432,1.812,-3.0206;-.7538,2.5558,-2.4042;-1.3232,1.1739,-2.7288;-2.3342,.4229,1.9653;-1.7861,.767,2.6987;-1.649,.0837,1.3622;4.215,.2071,.7969;3.4884,-.1016,1.3579;4.2026,-.4101,.0375;-2.1729,.0314,-1.5286;-2.5737,-.8657,-1.6534;-1.4334,-.1321,-.9135;.6052,2.3955,.8691;1.4852,2.4576,.4174;-.0134,2.9329,.3361;-3.325,2.0676,-.0646;-3.1474,1.3294,-.685;-3.1247,1.6569,.8009;1.3978,.1923,-2.1295;.9285,-.0113,-1.2976;.7844,.8,-2.6022;-1.2961,3.5854,-.7918;-2.1177,3.0962,-.4909;-1.5244,4.5185,-.8238;3.6157,-1.4483,-1.4022;2.9955,-1.9841,-.888;3.0239,-.8708,-1.9146;-2.9085,-2.4098,1.3186;-1.9764,-2.5074,1.5683;.2584,.7192,.5903;-3.1144,-1.5177,1.6389; 0.2379154 0.2033700 0.1857269 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= 4.52D-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= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. 1 -5.10731328e-01 1.05480516e+00 -3.24153409e-02 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 -0.000674543 -0.001776221 0.002465547 -0.009731666 0.001338265 -0.002724706 0.006472025 -0.006241296 -0.001807254 0.005179365 0.007838619 0.005796489 -0.003546540 -0.001624157 0.004502511 -0.001078562 0.000392976 -0.002800436 0.001732488 0.000484381 -0.000964303 -0.003546014 -0.001306288 -0.000020155 0.002683594 0.003338537 -0.002182660 -0.003984060 0.002971884 0.001726042 0.002981233 -0.002880170 0.002648187 0.002432094 -0.000383356 0.002664156 0.002427893 -0.002100184 -0.005624801 -0.001951787 0.001126135 0.001700034 0.002424411 0.001838680 -0.000237085 0.000587008 -0.002724316 0.000153665 -0.000970190 0.003551079 0.002508285 0.001868800 0.000865124 0.001868325 -0.000873499 -0.004237882 -0.000850399 -0.002930309 0.001099129 -0.000977125 -0.004175953 -0.000585096 0.001370676 0.000831919 -0.001702466 -0.001952725 0.004729705 0.004331921 0.000459305 0.002540451 -0.002737277 0.000684790 -0.004660008 0.000716291 -0.003813396 0.000716078 0.002716036 0.000773473 -0.001282843 -0.001934611 0.002713334 -0.000185071 -0.000639243 0.000622346 0.003531901 0.000222973 -0.004289677 -0.000808237 -0.000741917 -0.002028893 -0.000307379 -0.001148099 0.000137793 0.000197550 -0.000807549 0.001114677 -0.001070228 -0.001140269 0.001125190 -0.000074354 0.002772640 0.000753243 -0.000854986 0.000125774 -0.002590073 0.003592218 0.001400537 0.000828613 -0.003152219 -0.000584308 -0.004169767 0.000536561 0.000220194 0.000325224 0.002777540 0.002770651 0.001010738 -0.001347688 -0.001051011 0.000259434 -0.000285684 -0.003098280 0.001577244 0.004151013 -0.001155899 -0.000526896 -0.004185163 0.001999901 -0.003166487 -0.002613990 -0.001023860 0.003402193 -0.002029840 0.003428689 0.003175424 0.005259008 -0.001217090 -0.003085928 0.000272964 0.001458885 -0.001871995 -0.001605003 -0.004168454 -0.000682175 0.009731666 0.002677243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39307831035 -1471.39307969120 -0.000001380849 -1471.39307967980 0.000000011403 -1471.39307971348 -0.000000033680 -1471.39307971413 -0.000000000653 -1471.39307971409 0.000000000035 -1471.39307971 6 1.466802807751e+03 -7.808309950885e+03 2.718801635468e+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) PT65494.900S Tue Nov 5 18:46:50 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 1.229083 -0.420649 -0.477774 -0.507087 -1.323056 0.387458 0.392361 -0.592872 0.257436 -0.548909 0.274820 0.344217 0.275711 -0.743864 0.368344 -0.683020 0.295138 -0.626205 0.318560 0.320394 -0.672325 0.377712 0.294187 -0.664742 0.278777 0.378119 -0.880979 0.486068 0.370568 -0.896739 0.450571 0.413750 -0.655761 0.333150 0.356179 -0.933461 0.391313 0.489674 -0.778459 0.413107 0.300000 -0.579542 0.259788 0.344518 -0.579582 0.298752 0.599218 0.266051 -1.00000 -24.56164 -24.55903 -24.55190 -19.05631 -19.03839 -19.03583 -19.03495 -19.03409 -19.03336 -19.03222 -19.03053 -19.03030 -19.02993 -19.02912 -19.02732 -19.02217 -19.02216 -19.01716 -6.77039 -1.11203 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1.18299 1.18425 1.18511 1.19738 1.20323 1.20801 1.21244 1.21878 1.22078 1.22714 1.24011 1.24321 1.25731 1.26901 1.28029 1.29411 1.30132 1.32835 1.33926 1.34856 1.36302 1.36663 1.37707 1.38146 1.38864 1.39428 1.39634 1.40242 1.40645 1.42148 1.42301 1.43217 1.44180 1.44534 1.44836 1.45083 1.45464 1.45708 1.46995 1.47808 1.48382 1.48674 1.48945 1.50105 1.50538 1.51623 1.52101 1.52845 1.53429 1.54041 1.54889 1.55156 1.55432 1.56876 1.57043 1.57844 1.58555 1.58784 1.59231 1.60086 1.61118 1.61773 1.63054 1.63633 1.64543 1.65621 1.65955 1.66343 1.66666 1.67450 1.68361 1.68643 1.69875 1.70548 1.71675 1.72426 1.73219 1.74072 1.75998 1.77090 1.77269 1.78272 1.79295 1.79736 1.81214 1.81569 1.82393 1.83127 1.84057 1.84918 1.85656 1.86956 1.87454 1.88797 1.89403 1.90600 1.90643 1.91196 1.92710 1.93926 1.95151 1.97715 1.97989 2.03568 2.11686 2.15589 2.17178 2.19088 2.21514 2.22229 2.24130 2.26466 2.27131 2.29021 2.29789 2.30657 2.32003 2.32818 2.33378 2.34488 2.36025 2.36545 2.37751 2.38804 2.40112 2.40495 2.41033 2.41798 2.42611 2.45480 2.46629 2.47666 2.48687 2.51317 2.52100 2.52401 2.54705 2.57029 2.59777 2.60766 2.63073 2.65868 2.67871 2.70540 2.71697 2.74304 2.77298 2.78341 2.78925 2.79262 2.79985 2.80667 2.81975 2.83481 2.84022 2.84975 2.85933 2.86389 2.87889 2.88923 2.90787 2.92338 2.95049 2.95975 2.96805 2.99326 3.03501 3.09167 3.12763 3.14847 3.18135 3.18531 3.19003 3.19658 3.19897 3.20149 3.20723 3.21221 3.21561 3.21947 3.22254 3.22681 3.22783 3.23718 3.23805 3.24100 3.24768 3.24913 3.25115 3.25503 3.25958 3.27015 3.27486 3.27559 3.28035 3.28658 3.29451 3.32369 3.33622 3.39464 3.41166 3.42389 3.43038 3.43990 3.44661 3.45033 3.45563 3.46104 3.46859 3.47434 3.47699 3.48170 3.50506 3.68019 3.74178 3.77831 3.79058 3.79644 3.80116 3.80510 3.81314 3.82226 3.83795 3.84929 3.85682 3.87460 3.87772 3.88808 3.89482 3.90847 3.92094 3.92547 3.93833 3.94860 3.98143 3.99486 3.99757 4.00292 4.00843 4.01046 4.01750 4.02187 4.02425 4.02609 4.03933 4.04391 4.05189 4.05412 4.06718 4.09722 4.11998 4.14215 4.19856 4.31276 4.32100 4.49439 4.75413 4.76506 5.10215 5.10990 5.11170 5.12156 5.13196 5.13651 5.14072 5.15166 5.15577 5.15954 5.17527 5.19495 5.22119 5.24316 5.38635 5.44913 5.46515 5.47946 5.49867 5.50379 5.50729 5.52487 5.53652 5.54698 5.55584 5.56185 5.59462 5.61025 5.62214 5.64573 5.70501 5.72965 5.73424 5.74870 5.75181 5.75848 5.77078 5.77213 5.78111 5.79908 5.80178 5.80984 5.82795 5.88725 5.93042 6.48414 6.50416 6.52674 6.53560 6.57354 6.62377 6.66505 6.75881 6.79598 14.70428 49.98895 49.99192 49.99908 50.00371 50.01217 50.01347 50.02357 50.02576 50.02708 50.03496 50.04232 50.05722 50.07122 50.08216 50.09397 66.94689 66.95991 66.97462 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 1.341188 -0.425728 -0.509161 -0.516312 -1.388728 0.380519 0.375557 -0.585973 0.261197 -0.561434 0.268644 0.336659 0.286754 -0.724000 0.359034 -0.678801 0.311274 -0.630022 0.332263 0.311087 -0.709522 0.365053 0.344985 -0.664936 0.287053 0.365709 -0.854098 0.454099 0.381649 -0.855612 0.425348 0.399592 -0.631770 0.325520 0.336663 -0.894143 0.364116 0.473080 -0.765520 0.397021 0.302725 -0.583878 0.265291 0.335053 -0.588965 0.287243 0.601919 0.292308 -1.00000 -4.25885543e-01 1.19083185e+00 1.50176000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0825 3.0268 0.3817 3.2371 -184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054 -20.8757 15.5186 5.3571 -12.2902 -0.5775 -5.3054 -47.6309 84.9311 10.4007 3.9910 18.6449 16.3362 12.6037 -11.6806 15.1476 0.3224 -4734.5886 -2636.0240 -2591.7778 -88.5357 -19.9558 -272.1076 -131.9619 2.6843 -51.9364 -1348.1809 -1101.6253 -1022.0437 -60.6187 26.7057 -18.7444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3930797 9.577E-9 1.285E-5 -16.2603658,8.4173134,7.8430524,6.9756655,1.1993537,-6.7595026 C01 [X(B1F3H29O15)] -0.3397583 -1.1775465 0.3463529 0.000028080 0.000030626 -0.000022964 -0.000009452 0.000016888 -0.000017359 0.000006192 -0.000003161 -0.000008385 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Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OBF3OH CONF19 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 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Optimization 14H2OBF3OH CONF19 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/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 4 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 46 13 29 37 47 14 45 16 24 9 12 22 11 13 15 30 15 28 17 31 19 20 38 27 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4124 1.4231 1.4391 1.4499 1.8889 1.8699 1.9091 1.8846 0.9883 0.978 1.8845 0.9831 1.8079 0.9662 0.9763 1.9328 0.9663 0.9701 1.9204 1.8839 0.9752 1.7285 0.9727 1.7206 0.9723 0.9772 1.7993 1.8622 0.978 0.9738 1.8718 0.9685 0.9787 1.8695 0.9905 0.9757 1.8292 0.9911 0.9775 1.7344 1.8285 0.9805 0.9787 1.6423 0.9766 0.9844 1.9546 1.0025 0.9611 0.9676 0.9727 0.9699 0.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 1 1 29 29 37 9 9 12 11 11 13 8 4 6 6 15 10 7 7 17 19 19 20 18 22 22 23 8 7 7 25 20 20 20 28 28 29 14 12 12 12 31 31 32 34 34 35 27 21 37 37 38 18 32 32 40 26 26 43 36 6 6 46 2 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 12 13 14 14 14 15 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 34 35 36 36 36 38 39 39 39 42 42 42 44 45 45 45 46 3 4 5 4 5 5 46 13 29 37 47 37 47 47 12 22 22 13 15 15 30 10 15 28 28 14 17 31 31 20 38 38 27 23 35 35 21 25 26 26 28 29 34 29 34 34 27 31 32 47 32 47 47 35 40 40 33 33 38 44 44 36 40 41 41 43 44 44 42 46 48 48 45 108.6855 107.1216 111.7017 108.5302 110.9241 109.7524 130.757 116.9773 137.3351 107.4638 113.1494 78.3278 108.9766 90.2839 103.0882 106.3619 99.5424 103.2758 114.8189 109.0313 159.4827 162.2963 105.9092 99.4169 95.3758 161.582 103.6153 106.0756 101.2141 103.3564 111.904 96.6262 155.6038 101.1036 118.1138 98.1368 151.151 102.3013 97.6134 103.8256 131.2319 99.3951 96.0243 103.5558 119.0309 103.4117 162.0382 129.1937 121.4824 82.2127 106.1965 99.4866 108.491 101.9179 100.0267 109.9917 157.3065 155.9518 103.7902 101.1112 155.0865 162.4234 102.4492 122.246 106.8076 95.7137 105.4855 102.6312 152.4893 105.8652 115.5113 102.2135 157.3541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 14 16 24 5 16 30 5 33 5 14 16 24 5 16 30 5 33 5 6 7 26 29 31 32 37 40 47 6 7 26 29 31 32 37 40 47 45 24 42 27 30 39 36 39 30 45 24 42 27 30 39 36 39 30 4 2 1 6 1 6 7 1 3 4 2 1 6 1 6 7 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.8936 164.6332 186.2539 168.7696 167.9128 176.9212 171.7633 186.3452 169.5594 171.54 170.8352 175.5201 188.5374 182.991 185.4411 175.064 178.0589 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 11 15 11 13 8 8 8 6 28 6 15 7 7 7 17 17 17 19 38 19 20 18 18 18 23 35 22 23 7 7 25 25 20 29 34 20 28 29 12 12 31 31 47 47 35 40 34 40 34 34 35 35 37 44 37 38 26 43 6 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 42 42 45 45 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 46 13 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 13 13 15 15 30 30 30 15 15 28 28 30 30 30 30 30 30 20 20 38 38 27 27 27 22 22 35 35 42 42 42 42 28 28 28 34 34 34 39 39 39 39 39 39 34 34 35 35 39 39 39 39 38 38 44 44 44 44 46 46 46 46 46 13 13 13 29 37 47 29 37 47 29 37 47 45 10 20 28 34 20 28 34 20 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 4 4 14 14 31 32 47 10 10 27 27 12 32 47 12 32 47 27 27 36 36 28 29 34 8 8 33 33 43 44 43 44 14 14 14 33 33 33 40 41 40 41 40 41 27 27 21 21 32 41 32 41 18 18 42 42 36 36 2 2 156.1975 -86.7229 33.4894 76.5395 -166.2788 -44.9087 -54.458 -146.0856 115.8573 -175.879 92.4934 -5.5638 64.1998 -27.4278 -125.4849 -49.0619 66.018 -136.0933 1.6498 126.5917 -32.598 105.1451 -129.9131 54.2621 -167.9948 -43.053 -52.8584 75.9548 -173.9609 121.101 -110.0858 -0.0014 -161.5332 -32.72 77.3643 173.2025 -7.4635 36.9086 -143.7574 -72.87 106.464 9.39 119.1963 -86.4967 23.3096 -86.3175 18.3819 16.3258 121.0252 62.5629 -46.849 -65.4343 41.3443 20.2182 -102.3022 -32.8407 82.4466 -105.7586 97.1156 -9.839 -92.8016 8.6013 54.1813 -52.9577 13.6198 -176.6645 -66.9975 119.7683 -70.516 39.1511 -59.887 54.5432 65.3305 -41.9689 -139.2211 -21.7744 82.9321 18.9823 -86.5858 123.7783 16.5036 -114.8548 -11.4255 -12.3897 91.0396 116.8912 1.1316 -112.8659 -79.7497 135.5066 21.4316 -36.8692 82.7622 153.961 -86.4076 50.3604 169.9918 -59.8752 53.2133 22.6849 -82.7496 -88.5278 140.4965 16.6599 -114.3158 -1.7087 176.4667 -5.6872 176.1187 -64.3088 35.3602 87.3517 -33.9558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00047 0.00054 0.00061 0.00066 0.00079 0.00085 0.00092 0.00103 0.00121 0.00136 0.00160 0.00173 0.00222 0.00244 0.00283 0.00301 0.00319 0.00359 0.00404 0.00476 0.00512 0.00535 0.00579 0.00608 0.00614 0.00661 0.00705 0.00737 0.00805 0.00846 0.00880 0.00942 0.00954 0.00992 0.01011 0.01027 0.01080 0.01100 0.01119 0.01168 0.01180 0.01214 0.01281 0.01338 0.01346 0.01403 0.01411 0.01496 0.01514 0.01590 0.01614 0.01664 0.01728 0.01762 0.01795 0.01837 0.01965 0.01992 0.02092 0.02128 0.02157 0.02209 0.02340 0.02431 0.02435 0.02541 0.02554 0.02619 0.02811 0.02891 0.03032 0.03056 0.03320 0.03385 0.03762 0.04061 0.04248 0.04288 0.04481 0.04664 0.04888 0.05105 0.05340 0.05785 0.06062 0.06222 0.06558 0.06877 0.06985 0.07276 0.07929 0.08092 0.08380 0.09202 0.09379 0.09693 0.11054 0.11408 0.11978 0.14162 0.14461 0.15445 0.21482 0.22878 0.24725 0.26826 0.34803 0.37413 0.38754 0.39314 0.41249 0.42457 0.43712 0.43875 0.44562 0.46072 0.46217 0.46703 0.46810 0.47183 0.47523 0.47823 0.47942 0.48210 0.48551 0.49128 0.49233 0.49671 0.49810 0.50500 0.50683 0.51004 0.51516 0.52220 0.52307 0.53901 0.54291 Angle between quadratic step and forces= 78.46 degrees. 1 2 3 0.00229302 0.00000750 0.00000000 0.00000437 0.00000248 0.00000248 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.66909 2.68919 2.71950 2.73983 3.56957 3.53364 3.60764 3.56137 1.86753 1.84815 3.56126 1.85772 3.41650 1.82590 1.84487 3.65251 1.82597 1.83317 3.62898 3.56006 1.84289 3.26636 1.83815 3.25146 1.83739 1.84659 3.40012 3.51902 1.84822 1.84021 3.53714 1.83029 1.84947 3.53281 1.87172 1.84387 3.45673 1.87296 1.84724 3.27745 3.45536 1.85285 1.84953 3.10346 1.84546 1.86022 3.69374 1.89446 1.81627 1.82844 1.83818 1.83282 1.83279 1.89692 1.86962 1.94956 1.89421 1.93599 1.91554 2.28214 2.04164 2.39695 1.87560 1.97483 1.36708 1.90200 1.57575 1.79923 1.85637 1.73734 1.80250 2.00397 1.90296 2.78350 2.83260 1.84846 1.73515 1.66462 2.82014 1.80843 1.85137 1.76652 1.80391 1.95309 1.68644 2.71580 1.76459 2.06147 1.71281 2.63808 1.78550 1.70368 1.81210 2.29043 1.73477 1.67594 1.80739 2.07748 1.80488 2.82810 2.25486 2.12027 1.43488 1.85348 1.73637 1.89353 1.77880 1.74579 1.91972 2.74552 2.72187 1.81148 1.76472 2.70677 2.83482 1.78808 2.13359 1.86415 1.67052 1.84107 1.79125 2.66144 1.84770 2.01605 1.78396 2.74635 3.00248 2.89539 2.87339 3.25074 2.94559 2.93063 3.08786 2.99783 3.25234 2.95937 2.99394 2.98164 3.06340 3.29060 3.19380 3.23656 3.05544 3.10771 2.72616 -1.51360 0.58450 1.33587 -2.90211 -0.78380 -0.95047 -2.54967 2.02209 -3.06967 1.61431 -0.09711 1.12050 -0.47871 -2.19012 -0.85629 1.15223 -2.37528 0.02879 2.20944 -0.56894 1.83513 -2.26741 0.94705 -2.93206 -0.75142 -0.92255 1.32566 -3.03619 2.11361 -1.92136 -0.00003 -2.81929 -0.57107 1.35026 3.02295 -0.13026 0.64418 -2.50904 -1.27182 1.85815 0.16389 2.08037 -1.50965 0.40683 -1.50653 0.32082 0.28494 2.11229 1.09193 -0.81767 -1.14204 0.72159 0.35287 -1.78551 -0.57318 1.43896 -1.84584 1.69499 -0.17172 -1.61969 0.15012 0.94564 -0.92429 0.23771 -3.08338 -1.16933 2.09035 -1.23074 0.68332 -1.04523 0.95196 1.14023 -0.73249 -2.42987 -0.38004 1.44744 0.33130 -1.51121 2.16034 0.28804 -2.00459 -0.19941 -0.21624 1.58894 2.04014 0.01975 -1.96988 -1.39189 2.36504 0.37405 -0.64349 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5.547918 4.652379 3.450802 3.852998 2.478415 3.134571 3.581012 3.659155 5.381467 5.173071 4.724450 0.961129 1.576710 0.000000 3.854977 5.066493 3.974390 2.856940 4.193582 6.742770 3.369880 6.698708 6.076322 3.991040 3.628535 6.270592 3.472324 6.593488 5.765306 3.831947 3.268656 5.602417 6.010725 5.747037 7.088237 7.134700 6.140549 2.817013 3.073760 1.869480 5.976099 6.221881 5.240625 5.384828 4.806829 5.948621 7.894572 7.346352 7.741409 2.852979 3.049056 3.809316 7.059500 7.372564 7.896655 0.000000 3.138187 4.233773 3.426481 1.976334 3.687177 6.007447 3.744254 6.268594 5.593137 3.400989 3.240154 5.956069 2.731308 5.939822 5.108645 4.215377 3.663252 5.674389 6.079996 5.657957 6.506999 6.579994 5.559758 3.021211 2.971695 2.188907 5.584367 5.731750 4.800539 5.289781 4.869671 5.893067 7.552700 6.982486 7.318925 2.971616 2.886515 3.946964 7.031838 7.218856 7.919412 0.967569 0.000000 3.828921 5.108072 4.115953 2.983800 3.821652 6.392268 3.159176 6.563975 6.058076 3.648801 3.084966 6.041615 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0.2379154 0.2033700 0.1857269 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= 4.52D-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= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39307971416 -1471.39307971 1 1.466802816477e+03 -7.808309982948e+03 2.718801658806e+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 77.69% 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= 7.45D+01 1.41D+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= 5.26D+00 2.53D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.80D-02 2.07D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.63D-04 1.03D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.23D-07 4.09D-05. 98 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.34D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.63D-13 4.29D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.84D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 827 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.393 0.920 150.437 -0.694 0.641 144.370 178.939 0.533 180.286 -0.704 -0.651 177.678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25703S Tue Nov 5 19:40:30 2024 -24.56164 -24.55903 -24.55190 -19.05631 -19.03840 -19.03583 -19.03495 -19.03409 -19.03336 -19.03221 -19.03053 -19.03030 -19.02993 -19.02912 -19.02732 -19.02217 -19.02216 -19.01716 -6.77039 -1.11203 -1.07117 -1.06616 -0.94897 -0.93760 -0.93239 -0.93169 -0.92777 -0.92565 -0.92251 -0.92008 -0.91824 -0.91603 -0.91261 -0.91000 -0.90693 -0.90027 -0.89896 -0.49314 -0.47158 -0.45407 -0.45189 -0.44946 -0.44797 -0.44514 -0.44267 -0.43838 -0.43616 -0.43457 -0.43317 -0.43151 -0.43086 -0.42933 -0.42390 -0.41285 -0.40923 -0.36263 -0.35883 -0.34458 -0.33763 -0.33165 -0.33097 -0.32747 -0.32442 -0.32254 -0.31654 -0.31384 -0.31007 -0.30473 -0.30164 -0.29443 -0.29379 -0.28560 -0.28321 -0.28144 -0.27945 -0.26823 -0.25313 -0.24122 -0.24041 -0.23845 -0.23539 -0.23449 -0.23239 -0.22749 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50.02708 50.03496 50.04232 50.05722 50.07122 50.08216 50.09397 66.94689 66.95991 66.97462 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 1.341189 -0.425728 -0.509162 -0.516312 -1.388727 0.380519 0.375557 -0.585973 0.261197 -0.561434 0.268644 0.336659 0.286754 -0.724000 0.359033 -0.678801 0.311274 -0.630022 0.332263 0.311087 -0.709522 0.365053 0.344985 -0.664937 0.287053 0.365710 -0.854098 0.454099 0.381649 -0.855613 0.425348 0.399592 -0.631770 0.325520 0.336663 -0.894144 0.364116 0.473080 -0.765520 0.397021 0.302725 -0.583878 0.265291 0.335053 -0.588964 0.287243 0.601919 0.292308 -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 1.341189 -0.425728 -0.509162 -0.516312 -0.786808 0.011883 -0.006036 0.015552 0.008030 0.013328 0.000516 -0.012174 -0.018351 -0.030673 0.030413 -0.056947 -0.065774 0.016466 -0.009413 -1.00000 -4.25885941e-01 1.19083088e+00 1.50175381e-01 1.53392538e+02 9.20429011e-01 1.50436663e+02 -6.94195435e-01 6.40982686e-01 1.44370082e+02 -3.3326 -1.5397 0.0009 0.0010 0.0012 2.9919 19.4819 46.2575 51.4549 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 19.4703 46.2508 51.4545 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF19/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 CONF19 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 2151.3750243889 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) -0.0625964372 0.000000 1.412422 0.000000 1.423057 2.303887 0.000000 1.439096 2.294065 2.323308 0.000000 1.449856 2.368854 2.366614 2.362914 0.000000 4.269095 3.757078 5.647691 4.432492 3.944102 0.000000 4.138915 5.497329 3.516420 4.321616 3.942003 7.745550 0.000000 3.554759 3.679214 3.035386 4.959291 3.454300 6.326282 4.968360 0.000000 2.931362 3.070562 2.223335 4.281439 3.197978 6.174149 4.651146 0.966226 0.000000 3.647640 4.070743 4.917278 2.809583 3.538050 3.271792 6.025264 6.890632 6.472253 0.000000 3.767868 4.463659 4.932204 3.007462 3.391551 3.813620 5.472388 6.840336 6.484193 0.966262 0.000000 3.523585 3.983318 3.009989 4.858920 3.143134 6.407447 4.239770 0.976261 1.521149 6.675748 6.492141 0.000000 2.830030 3.295306 4.058543 1.869920 3.021877 3.438583 5.485819 6.240269 5.731445 0.970074 1.518291 6.080429 0.000000 4.645102 4.388503 6.054729 4.614925 4.168356 0.978000 7.760499 6.898545 6.757570 2.862269 3.313684 6.857378 3.295397 0.000000 4.223765 4.131173 5.642241 3.932865 3.890097 1.558976 7.246132 6.906062 6.652699 1.920374 2.485814 6.822554 2.417398 0.975216 0.000000 4.394870 5.748365 3.987643 4.670407 3.861532 7.599589 0.983061 5.025616 4.877324 6.004934 5.352663 4.183297 5.591205 7.549503 7.104009 0.000000 4.125672 5.506680 4.020875 4.205592 3.499219 6.994264 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7.382894 7.133894 6.317220 6.929294 0.000000 3.007757 1.888936 4.124751 3.624135 3.281833 2.343399 7.032577 4.693514 4.383541 4.130473 4.693961 5.052371 3.694685 3.221756 3.317551 7.102419 6.737454 6.441496 6.550619 5.695877 2.978650 3.469171 2.619808 6.804152 5.974531 6.702388 4.009322 3.664878 3.477922 5.584921 6.161004 5.913361 5.041419 4.601027 4.387379 5.687389 4.783486 5.996148 6.569250 5.971571 7.435680 6.420023 5.570139 6.309608 0.969888 0.000000 2.050682 3.026657 2.386355 3.081127 0.988252 4.791149 3.404789 2.912281 2.809145 4.417464 4.136297 2.381522 3.924966 5.009141 4.796531 3.231950 3.063586 3.878913 3.655751 3.704666 2.949647 2.937313 2.153635 3.994913 3.419864 4.139737 3.297617 3.945553 2.418313 1.734354 2.134701 2.244751 3.884382 3.687563 3.517051 2.995474 2.132322 3.236523 3.541504 3.530598 4.428638 4.465305 4.121223 4.055876 4.511139 4.044937 0.000000 3.863284 2.966598 4.879986 4.740438 3.630288 2.463031 7.495835 4.542757 4.548147 4.968437 5.368579 4.886257 4.711411 3.337866 3.796967 7.398147 7.080827 6.237409 6.205822 5.434108 2.116944 2.847326 2.188261 7.576518 6.758715 7.571640 3.649522 3.399507 3.355643 5.453543 6.200933 5.578657 3.975087 3.675305 3.283446 6.122424 5.218899 6.209618 5.937745 5.178543 6.710393 7.385569 6.628177 7.122051 0.969869 1.509746 4.180820 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:.7005,-1.2148,1.1093;-.1943,-1.9736,1.8959;1.6721,-.6246,1.9652;1.368,-2.1317,.2235;.0084,-.2024,.3359;-2.9672,-2.6344,-.5515;3.478,1.6306,-.0392;-.0946,1.3807,3.4044;.4998,.6192,3.3872;-.0852,-2.7721,-2.0943;.2135,-1.9736,-2.5491;.2112,1.917,2.6481;.3973,-2.7431,-1.2532;-2.882,-2.5615,-1.5231;-1.9702,-2.8365,-1.7329;2.8826,2.2168,-.5572;2.5313,1.6315,-1.2502;-.6432,1.812,-3.0206;-.7538,2.5558,-2.4042;-1.3232,1.1739,-2.7288;-2.3342,.4229,1.9653;-1.7861,.767,2.6987;-1.649,.0837,1.3622;4.215,.2071,.7969;3.4884,-.1016,1.3579;4.2026,-.4101,.0375;-2.1729,.0314,-1.5286;-2.5737,-.8657,-1.6534;-1.4334,-.1321,-.9135;.6052,2.3955,.8691;1.4852,2.4576,.4174;-.0134,2.9329,.3361;-3.325,2.0676,-.0646;-3.1474,1.3294,-.685;-3.1247,1.6569,.8009;1.3978,.1923,-2.1295;.9285,-.0113,-1.2976;.7844,.8,-2.6022;-1.2961,3.5854,-.7918;-2.1177,3.0962,-.4909;-1.5244,4.5185,-.8238;3.6157,-1.4483,-1.4022;2.9955,-1.9841,-.888;3.0239,-.8708,-1.9146;-2.9085,-2.4098,1.3186;-1.9764,-2.5074,1.5683;.2584,.7192,.5903;-3.1144,-1.5177,1.6389; 0.2379154 0.2033700 0.1857269 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= 4.52D-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= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39307971412 -1471.39307971 1 1.466802801678e+03 -7.808309969410e+03 2.718801660066e+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. PT171.400S Tue Nov 5 19:40:52 2024 -24.56164 -24.55903 -24.55190 -19.05631 -19.03839 -19.03583 -19.03495 -19.03409 -19.03336 -19.03222 -19.03053 -19.03030 -19.02993 -19.02912 -19.02732 -19.02217 -19.02216 -19.01716 -6.77039 -1.11203 -1.07117 -1.06616 -0.94897 -0.93760 -0.93239 -0.93169 -0.92777 -0.92565 -0.92251 -0.92008 -0.91824 -0.91603 -0.91261 -0.91000 -0.90693 -0.90027 -0.89896 -0.49314 -0.47158 -0.45407 -0.45189 -0.44946 -0.44797 -0.44514 -0.44267 -0.43838 -0.43616 -0.43457 -0.43317 -0.43151 -0.43086 -0.42933 -0.42390 -0.41285 -0.40923 -0.36263 -0.35883 -0.34458 -0.33763 -0.33165 -0.33097 -0.32747 -0.32442 -0.32254 -0.31654 -0.31384 -0.31007 -0.30473 -0.30164 -0.29443 -0.29379 -0.28560 -0.28321 -0.28144 -0.27945 -0.26823 -0.25313 -0.24122 -0.24041 -0.23845 -0.23539 -0.23449 -0.23239 -0.22749 -0.22619 -0.22589 -0.22360 -0.22255 -0.22087 -0.21328 -0.21133 0.07690 0.09826 0.10673 0.11054 0.12628 0.14776 0.14923 0.15380 0.16020 0.16808 0.18355 0.18843 0.19115 0.19556 0.19968 0.20192 0.20397 0.21636 0.22586 0.23082 0.23259 0.23488 0.23672 0.23840 0.23931 0.24360 0.25106 0.25251 0.25440 0.26597 0.26714 0.27167 0.27426 0.27587 0.28021 0.28197 0.28713 0.29087 0.29605 0.29709 0.29895 0.30007 0.30469 0.30629 0.31022 0.31400 0.31468 0.32095 0.32199 0.32272 0.32887 0.33141 0.33462 0.33559 0.33604 0.33901 0.34454 0.34938 0.35100 0.35189 0.35287 0.35470 0.35915 0.36235 0.36451 0.36936 0.37021 0.37145 0.37401 0.38132 0.38856 0.39143 0.39833 0.40312 0.41073 0.41524 0.42018 0.42735 0.43589 0.44161 0.44856 0.45304 0.45932 0.46416 0.47243 0.47519 0.49212 0.49504 0.50568 0.51816 0.52413 0.52898 0.53995 0.54475 0.54770 0.56513 0.56756 0.57461 0.57997 0.58668 0.59502 0.60395 0.60701 0.61559 0.61853 0.62274 0.62583 0.63066 0.63658 0.63769 0.64602 0.65071 0.65354 0.66288 0.66546 0.67227 0.68118 0.68367 0.68854 0.69514 0.70058 0.70245 0.70849 0.71410 0.72131 0.72576 0.73202 0.73487 0.74336 0.74912 0.75710 0.76603 0.76923 0.77229 0.78100 0.78943 0.80462 0.81777 0.84024 0.85109 0.88329 0.96472 1.02952 1.03682 1.04348 1.04981 1.06381 1.06630 1.07461 1.07684 1.08118 1.08869 1.09375 1.09622 1.10042 1.10514 1.10810 1.11351 1.11598 1.12568 1.13200 1.13444 1.13943 1.14400 1.14896 1.16045 1.16267 1.16447 1.17164 1.17542 1.18299 1.18425 1.18511 1.19738 1.20323 1.20801 1.21244 1.21878 1.22078 1.22714 1.24011 1.24321 1.25731 1.26901 1.28029 1.29411 1.30132 1.32835 1.33926 1.34856 1.36302 1.36663 1.37707 1.38146 1.38864 1.39428 1.39634 1.40242 1.40645 1.42148 1.42301 1.43217 1.44180 1.44534 1.44836 1.45083 1.45464 1.45708 1.46995 1.47808 1.48382 1.48674 1.48945 1.50105 1.50538 1.51623 1.52101 1.52845 1.53429 1.54041 1.54889 1.55156 1.55432 1.56876 1.57043 1.57844 1.58555 1.58784 1.59231 1.60086 1.61118 1.61773 1.63054 1.63633 1.64543 1.65621 1.65955 1.66343 1.66666 1.67450 1.68361 1.68643 1.69875 1.70548 1.71675 1.72426 1.73219 1.74072 1.75998 1.77090 1.77269 1.78272 1.79295 1.79736 1.81214 1.81569 1.82393 1.83127 1.84057 1.84918 1.85656 1.86956 1.87454 1.88797 1.89403 1.90600 1.90643 1.91196 1.92710 1.93926 1.95151 1.97715 1.97989 2.03568 2.11686 2.15589 2.17178 2.19088 2.21514 2.22229 2.24130 2.26466 2.27131 2.29021 2.29789 2.30657 2.32003 2.32818 2.33378 2.34488 2.36025 2.36545 2.37751 2.38804 2.40112 2.40495 2.41033 2.41798 2.42611 2.45480 2.46629 2.47666 2.48687 2.51317 2.52100 2.52401 2.54705 2.57029 2.59777 2.60766 2.63073 2.65868 2.67871 2.70540 2.71697 2.74304 2.77298 2.78341 2.78925 2.79262 2.79985 2.80667 2.81975 2.83481 2.84022 2.84975 2.85933 2.86389 2.87889 2.88923 2.90787 2.92338 2.95049 2.95975 2.96805 2.99326 3.03501 3.09167 3.12763 3.14847 3.18135 3.18531 3.19003 3.19658 3.19897 3.20149 3.20723 3.21221 3.21561 3.21947 3.22254 3.22681 3.22783 3.23718 3.23805 3.24100 3.24768 3.24913 3.25115 3.25503 3.25958 3.27015 3.27486 3.27559 3.28035 3.28658 3.29451 3.32369 3.33622 3.39464 3.41166 3.42389 3.43038 3.43990 3.44661 3.45033 3.45563 3.46104 3.46859 3.47434 3.47699 3.48170 3.50506 3.68019 3.74178 3.77831 3.79058 3.79644 3.80116 3.80510 3.81314 3.82226 3.83795 3.84929 3.85682 3.87460 3.87772 3.88808 3.89482 3.90847 3.92094 3.92547 3.93833 3.94860 3.98143 3.99486 3.99757 4.00292 4.00843 4.01046 4.01750 4.02187 4.02425 4.02609 4.03933 4.04391 4.05189 4.05412 4.06718 4.09722 4.11998 4.14215 4.19856 4.31276 4.32100 4.49439 4.75413 4.76506 5.10215 5.10990 5.11170 5.12156 5.13196 5.13651 5.14072 5.15166 5.15577 5.15954 5.17527 5.19495 5.22120 5.24316 5.38635 5.44913 5.46515 5.47946 5.49867 5.50379 5.50729 5.52487 5.53652 5.54698 5.55584 5.56185 5.59462 5.61025 5.62214 5.64573 5.70501 5.72965 5.73424 5.74870 5.75181 5.75848 5.77078 5.77213 5.78111 5.79908 5.80178 5.80984 5.82795 5.88725 5.93042 6.48414 6.50416 6.52674 6.53560 6.57354 6.62377 6.66505 6.75881 6.79598 14.70428 49.98895 49.99192 49.99908 50.00371 50.01217 50.01347 50.02357 50.02576 50.02708 50.03496 50.04232 50.05722 50.07122 50.08216 50.09397 66.94689 66.95991 66.97462 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 1.341189 -0.425728 -0.509161 -0.516312 -1.388728 0.380519 0.375557 -0.585973 0.261197 -0.561433 0.268644 0.336659 0.286753 -0.724001 0.359034 -0.678801 0.311274 -0.630022 0.332263 0.311087 -0.709521 0.365053 0.344985 -0.664936 0.287053 0.365709 -0.854098 0.454099 0.381649 -0.855612 0.425347 0.399592 -0.631770 0.325520 0.336663 -0.894143 0.364116 0.473080 -0.765520 0.397021 0.302725 -0.583878 0.265291 0.335053 -0.588965 0.287243 0.601919 0.292308 -1.00000 -1.0825 3.0268 0.3817 3.2371 -184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054 -20.8757 15.5186 5.3572 -12.2902 -0.5775 -5.3054 -47.6309 84.9311 10.4007 3.9910 18.6449 16.3362 12.6037 -11.6806 15.1476 0.3224 -4734.5886 -2636.0241 -2591.7779 -88.5357 -19.9559 -272.1076 -131.9619 2.6843 -51.9364 -1348.1809 -1101.6253 -1022.0437 -60.6187 26.7057 -18.7444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930797 RMSD=3.872e-09 Dipole=-0.3397581,-1.1775467,0.3463526 Quadrupole=-16.2603629,8.4173101,7.8430528,6.9756677,1.1993529,-6.7595 PG=C01 [X(B1F3H29O15)] 0 0.4184088624 0.7443352509 -1.5093429291 0 -0.6394239532 1.1440170964 -2.3556164737 0 1.3067002745 -0.084557706 -2.2502646892 0 1.1233439382 1.937045184 -1.1201036035 0 -0.069234317 0.0564326369 -0.3299039242 0 -3.0866172778 2.5560598227 0.1208762133 0 3.5621276401 -1.4172369218 0.095416596 0 -0.4675593234 -2.5235705848 -2.5920072612 0 0.056352964 -1.7893375942 -2.9384334849 0 -0.0386286557 3.3224167167 1.0303202121 0 0.388047937 2.7491853369 1.6807169855 0 -0.0137888631 -2.7439214452 -1.7561708304 0 0.3214886999 3.0081703827 0.1861587009 0 -2.8597296405 2.8387098102 1.0292348269 0 -1.9542489671 3.1973936542 0.979269828 0 3.097598541 -1.7960842777 0.8745802153 0 2.7987126696 -1.0119874355 1.3665311618 0 -0.0681459064 -0.6394903733 3.5771393601 0 -0.2005993902 -1.5576628178 3.2859532861 0 -0.8343387932 -0.1686791912 3.1948443284 0 -2.5558271007 -1.1801543423 -1.2361799101 0 -2.0890355648 -1.7478394898 -1.8814629369 0 -1.8240259801 -0.6272875999 -0.9089410007 0 4.0501987661 -0.3669191515 -1.292833141 0 3.2282301758 -0.3013187044 -1.800917999 0 4.0922329948 0.4808038197 -0.8055525516 0 -1.9386424795 0.4421688448 1.8254938732 0 -2.3928661855 1.3121839314 1.6921154547 0 -1.3095854078 0.3960919881 1.081033781 0 0.665817192 -2.541197815 -0.0108556413 0 1.6026974716 -2.4113149846 0.2853186717 0 0.1764195268 -2.8698194163 0.7689108948 0 -3.107483846 -2.0165041657 1.3721806342 0 -2.9078662159 -1.1001083068 1.6580605836 0 -3.0666587005 -1.9375854243 0.3974933563 0 1.6816847041 0.6127124772 1.8585857733 0 1.0844357266 0.4907201135 1.0956271452 0 1.1949621547 0.1969429455 2.6064158265 0 -0.8746092219 -3.1122966426 2.2453766044 0 -1.7690561432 -2.7878700505 1.9295828518 0 -1.0157468768 -3.9782464437 2.6377794308 0 3.6273521612 1.9482124439 0.2553685906 0 2.897595724 2.2456395411 -0.3060417687 0 3.164864838 1.5756028522 1.02573275 0 -3.2726381523 1.6778954579 -1.5361423572 0 -2.3966420026 1.706958817 -1.9514364795 0 0.2201946322 -0.8873268347 -0.2830942927 0 -3.4447593157 0.7247019942 -1.4867259571 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=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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:.4184,.7443,-1.5093;-.6394,1.144,-2.3556;1.3067,-.0846,-2.2503;1.1233,1.937,-1.1201;-.0692,.0564,-.3299;-3.0866,2.5561,.1209;3.5621,-1.4172,.0954;-.4676,-2.5236,-2.592;.0564,-1.7893,-2.9384;-.0386,3.3224,1.0303;.388,2.7492,1.6807;-.0138,-2.7439,-1.7562;.3215,3.0082,.1862;-2.8597,2.8387,1.0292;-1.9542,3.1974,.9793;3.0976,-1.7961,.8746;2.7987,-1.012,1.3665;-.0681,-.6395,3.5771;-.2006,-1.5577,3.286;-.8343,-.1687,3.1948;-2.5558,-1.1802,-1.2362;-2.089,-1.7478,-1.8815;-1.824,-.6273,-.9089;4.0502,-.3669,-1.2928;3.2282,-.3013,-1.8009;4.0922,.4808,-.8056;-1.9386,.4422,1.8255;-2.3929,1.3122,1.6921;-1.3096,.3961,1.081;.6658,-2.5412,-.0109;1.6027,-2.4113,.2853;.1764,-2.8698,.7689;-3.1075,-2.0165,1.3722;-2.9079,-1.1001,1.6581;-3.0667,-1.9376,.3975;1.6817,.6127,1.8586;1.0844,.4907,1.0956;1.195,.1969,2.6064;-.8746,-3.1123,2.2454;-1.7691,-2.7879,1.9296;-1.0157,-3.9782,2.6378;3.6274,1.9482,.2554;2.8976,2.2456,-.306;3.1649,1.5756,1.0257;-3.2726,1.6779,-1.5361;-2.3966,1.707,-1.9514;.2202,-.8873,-.2831;-3.4448,.7247,-1.4867; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF19/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 CONF19 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 2151.3750243889 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) -0.0625964372 0.000000 1.412422 0.000000 1.423057 2.303887 0.000000 1.439096 2.294065 2.323308 0.000000 1.449856 2.368854 2.366614 2.362914 0.000000 4.269095 3.757078 5.647691 4.432492 3.944102 0.000000 4.138915 5.497329 3.516420 4.321616 3.942003 7.745550 0.000000 3.554759 3.679214 3.035386 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7.382894 7.133894 6.317220 6.929294 0.000000 3.007757 1.888936 4.124751 3.624135 3.281833 2.343399 7.032577 4.693514 4.383541 4.130473 4.693961 5.052371 3.694685 3.221756 3.317551 7.102419 6.737454 6.441496 6.550619 5.695877 2.978650 3.469171 2.619808 6.804152 5.974531 6.702388 4.009322 3.664878 3.477922 5.584921 6.161004 5.913361 5.041419 4.601027 4.387379 5.687389 4.783486 5.996148 6.569250 5.971571 7.435680 6.420023 5.570139 6.309608 0.969888 0.000000 2.050682 3.026657 2.386355 3.081127 0.988252 4.791149 3.404789 2.912281 2.809145 4.417464 4.136297 2.381522 3.924966 5.009141 4.796531 3.231950 3.063586 3.878913 3.655751 3.704666 2.949647 2.937313 2.153635 3.994913 3.419864 4.139737 3.297617 3.945553 2.418313 1.734354 2.134701 2.244751 3.884382 3.687563 3.517051 2.995474 2.132322 3.236523 3.541504 3.530598 4.428638 4.465305 4.121223 4.055876 4.511139 4.044937 0.000000 3.863284 2.966598 4.879986 4.740438 3.630288 2.463031 7.495835 4.542757 4.548147 4.968437 5.368579 4.886257 4.711411 3.337866 3.796967 7.398147 7.080827 6.237409 6.205822 5.434108 2.116944 2.847326 2.188261 7.576518 6.758715 7.571640 3.649522 3.399507 3.355643 5.453543 6.200933 5.578657 3.975087 3.675305 3.283446 6.122424 5.218899 6.209618 5.937745 5.178543 6.710393 7.385569 6.628177 7.122051 0.969869 1.509746 4.180820 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:.7005,-1.2148,1.1093;-.1943,-1.9736,1.8959;1.6721,-.6246,1.9652;1.368,-2.1317,.2235;.0084,-.2024,.3359;-2.9672,-2.6344,-.5515;3.478,1.6306,-.0392;-.0946,1.3807,3.4044;.4998,.6192,3.3872;-.0852,-2.7721,-2.0943;.2135,-1.9736,-2.5491;.2112,1.917,2.6481;.3973,-2.7431,-1.2532;-2.882,-2.5615,-1.5231;-1.9702,-2.8365,-1.7329;2.8826,2.2168,-.5572;2.5313,1.6315,-1.2502;-.6432,1.812,-3.0206;-.7538,2.5558,-2.4042;-1.3232,1.1739,-2.7288;-2.3342,.4229,1.9653;-1.7861,.767,2.6987;-1.649,.0837,1.3622;4.215,.2071,.7969;3.4884,-.1016,1.3579;4.2026,-.4101,.0375;-2.1729,.0314,-1.5286;-2.5737,-.8657,-1.6534;-1.4334,-.1321,-.9135;.6052,2.3955,.8691;1.4852,2.4576,.4174;-.0134,2.9329,.3361;-3.325,2.0676,-.0646;-3.1474,1.3294,-.685;-3.1247,1.6569,.8009;1.3978,.1923,-2.1295;.9285,-.0113,-1.2976;.7844,.8,-2.6022;-1.2961,3.5854,-.7918;-2.1177,3.0962,-.4909;-1.5244,4.5185,-.8238;3.6157,-1.4483,-1.4022;2.9955,-1.9841,-.888;3.0239,-.8708,-1.9146;-2.9085,-2.4098,1.3186;-1.9764,-2.5074,1.5683;.2584,.7192,.5903;-3.1144,-1.5177,1.6389; 0.2379154 0.2033700 0.1857269 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= 4.52D-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= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39307971412 -1471.39307971 1 1.466802801678e+03 -7.808309969410e+03 2.718801660066e+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. PT30974.100S Tue Nov 5 20:54:40 2024 -24.56164 -24.55903 -24.55190 -19.05631 -19.03839 -19.03583 -19.03495 -19.03409 -19.03336 -19.03222 -19.03053 -19.03030 -19.02993 -19.02912 -19.02732 -19.02217 -19.02216 -19.01716 -6.77039 -1.11203 -1.07117 -1.06616 -0.94897 -0.93760 -0.93239 -0.93169 -0.92777 -0.92565 -0.92251 -0.92008 -0.91824 -0.91603 -0.91261 -0.91000 -0.90693 -0.90027 -0.89896 -0.49314 -0.47158 -0.45407 -0.45189 -0.44946 -0.44797 -0.44514 -0.44267 -0.43838 -0.43616 -0.43457 -0.43317 -0.43151 -0.43086 -0.42933 -0.42390 -0.41285 -0.40923 -0.36263 -0.35883 -0.34458 -0.33763 -0.33165 -0.33097 -0.32747 -0.32442 -0.32254 -0.31654 -0.31384 -0.31007 -0.30473 -0.30164 -0.29443 -0.29379 -0.28560 -0.28321 -0.28144 -0.27945 -0.26823 -0.25313 -0.24122 -0.24041 -0.23845 -0.23539 -0.23449 -0.23239 -0.22749 -0.22619 -0.22589 -0.22360 -0.22255 -0.22087 -0.21328 -0.21133 0.07690 0.09826 0.10673 0.11054 0.12628 0.14776 0.14923 0.15380 0.16020 0.16808 0.18355 0.18843 0.19115 0.19556 0.19968 0.20192 0.20397 0.21636 0.22586 0.23082 0.23259 0.23488 0.23672 0.23840 0.23931 0.24360 0.25106 0.25251 0.25440 0.26597 0.26714 0.27167 0.27426 0.27587 0.28021 0.28197 0.28713 0.29087 0.29605 0.29709 0.29895 0.30007 0.30469 0.30629 0.31022 0.31400 0.31468 0.32095 0.32199 0.32272 0.32887 0.33141 0.33462 0.33559 0.33604 0.33901 0.34454 0.34938 0.35100 0.35189 0.35287 0.35470 0.35915 0.36235 0.36451 0.36936 0.37021 0.37145 0.37401 0.38132 0.38856 0.39143 0.39833 0.40312 0.41073 0.41524 0.42018 0.42735 0.43589 0.44161 0.44856 0.45304 0.45932 0.46416 0.47243 0.47519 0.49212 0.49504 0.50568 0.51816 0.52413 0.52898 0.53995 0.54475 0.54770 0.56513 0.56756 0.57461 0.57997 0.58668 0.59502 0.60395 0.60701 0.61559 0.61853 0.62274 0.62583 0.63066 0.63658 0.63769 0.64602 0.65071 0.65354 0.66288 0.66546 0.67227 0.68118 0.68367 0.68854 0.69514 0.70058 0.70245 0.70849 0.71410 0.72131 0.72576 0.73202 0.73487 0.74336 0.74912 0.75710 0.76603 0.76923 0.77229 0.78100 0.78943 0.80462 0.81777 0.84024 0.85109 0.88329 0.96472 1.02952 1.03682 1.04348 1.04981 1.06381 1.06630 1.07461 1.07684 1.08118 1.08869 1.09375 1.09622 1.10042 1.10514 1.10810 1.11351 1.11598 1.12568 1.13200 1.13444 1.13943 1.14400 1.14896 1.16045 1.16267 1.16447 1.17164 1.17542 1.18299 1.18425 1.18511 1.19738 1.20323 1.20801 1.21244 1.21878 1.22078 1.22714 1.24011 1.24321 1.25731 1.26901 1.28029 1.29411 1.30132 1.32835 1.33926 1.34856 1.36302 1.36663 1.37707 1.38146 1.38864 1.39428 1.39634 1.40242 1.40645 1.42148 1.42301 1.43217 1.44180 1.44534 1.44836 1.45083 1.45464 1.45708 1.46995 1.47808 1.48382 1.48674 1.48945 1.50105 1.50538 1.51623 1.52101 1.52845 1.53429 1.54041 1.54889 1.55156 1.55432 1.56876 1.57043 1.57844 1.58555 1.58784 1.59231 1.60086 1.61118 1.61773 1.63054 1.63633 1.64543 1.65621 1.65955 1.66343 1.66666 1.67450 1.68361 1.68643 1.69875 1.70548 1.71675 1.72426 1.73219 1.74072 1.75998 1.77090 1.77269 1.78272 1.79295 1.79736 1.81214 1.81569 1.82393 1.83127 1.84057 1.84918 1.85656 1.86956 1.87454 1.88797 1.89403 1.90600 1.90643 1.91196 1.92710 1.93926 1.95151 1.97715 1.97989 2.03568 2.11686 2.15589 2.17178 2.19088 2.21514 2.22229 2.24130 2.26466 2.27131 2.29021 2.29789 2.30657 2.32003 2.32818 2.33378 2.34488 2.36025 2.36545 2.37751 2.38804 2.40112 2.40495 2.41033 2.41798 2.42611 2.45480 2.46629 2.47666 2.48687 2.51317 2.52100 2.52401 2.54705 2.57029 2.59777 2.60766 2.63073 2.65868 2.67871 2.70540 2.71697 2.74304 2.77298 2.78341 2.78925 2.79262 2.79985 2.80667 2.81975 2.83481 2.84022 2.84975 2.85933 2.86389 2.87889 2.88923 2.90787 2.92338 2.95049 2.95975 2.96805 2.99326 3.03501 3.09167 3.12763 3.14847 3.18135 3.18531 3.19003 3.19658 3.19897 3.20149 3.20723 3.21221 3.21561 3.21947 3.22254 3.22681 3.22783 3.23718 3.23805 3.24100 3.24768 3.24913 3.25115 3.25503 3.25958 3.27015 3.27486 3.27559 3.28035 3.28658 3.29451 3.32369 3.33622 3.39464 3.41166 3.42389 3.43038 3.43990 3.44661 3.45033 3.45563 3.46104 3.46859 3.47434 3.47699 3.48170 3.50506 3.68019 3.74178 3.77831 3.79058 3.79644 3.80116 3.80510 3.81314 3.82226 3.83795 3.84929 3.85682 3.87460 3.87772 3.88808 3.89482 3.90847 3.92094 3.92547 3.93833 3.94860 3.98143 3.99486 3.99757 4.00292 4.00843 4.01046 4.01750 4.02187 4.02425 4.02609 4.03933 4.04391 4.05189 4.05412 4.06718 4.09722 4.11998 4.14215 4.19856 4.31276 4.32100 4.49439 4.75413 4.76506 5.10215 5.10990 5.11170 5.12156 5.13196 5.13651 5.14072 5.15166 5.15577 5.15954 5.17527 5.19495 5.22120 5.24316 5.38635 5.44913 5.46515 5.47946 5.49867 5.50379 5.50729 5.52487 5.53652 5.54698 5.55584 5.56185 5.59462 5.61025 5.62214 5.64573 5.70501 5.72965 5.73424 5.74870 5.75181 5.75848 5.77078 5.77213 5.78111 5.79908 5.80178 5.80984 5.82795 5.88725 5.93042 6.48414 6.50416 6.52674 6.53560 6.57354 6.62377 6.66505 6.75881 6.79598 14.70428 49.98895 49.99192 49.99908 50.00371 50.01217 50.01347 50.02357 50.02576 50.02708 50.03496 50.04232 50.05722 50.07122 50.08216 50.09397 66.94689 66.95991 66.97462 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 1.341189 -0.425728 -0.509161 -0.516312 -1.388728 0.380519 0.375557 -0.585973 0.261197 -0.561433 0.268644 0.336659 0.286753 -0.724001 0.359034 -0.678801 0.311274 -0.630022 0.332263 0.311087 -0.709521 0.365053 0.344985 -0.664936 0.287053 0.365709 -0.854098 0.454099 0.381649 -0.855612 0.425347 0.399592 -0.631770 0.325520 0.336663 -0.894143 0.364116 0.473080 -0.765520 0.397021 0.302725 -0.583878 0.265291 0.335053 -0.588965 0.287243 0.601919 0.292308 -1.00000 -1.0825 3.0268 0.3817 3.2371 -184.7303 -148.3360 -158.4974 -12.2902 -0.5775 -5.3054 -20.8757 15.5186 5.3572 -12.2902 -0.5775 -5.3054 -47.6309 84.9311 10.4007 3.9910 18.6449 16.3362 12.6037 -11.6806 15.1476 0.3224 -4734.5886 -2636.0241 -2591.7779 -88.5357 -19.9559 -272.1076 -131.9619 2.6843 -51.9364 -1348.1809 -1101.6253 -1022.0437 -60.6187 26.7057 -18.7444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930797 RMSD=3.872e-09 Dipole=-0.3397581,-1.1775467,0.3463526 Quadrupole=-16.2603629,8.4173101,7.8430528,6.9756677,1.1993529,-6.7595 PG=C01 [X(B1F3H29O15)] 0 0.4184088624 0.7443352509 -1.5093429291 0 -0.6394239532 1.1440170964 -2.3556164737 0 1.3067002745 -0.084557706 -2.2502646892 0 1.1233439382 1.937045184 -1.1201036035 0 -0.069234317 0.0564326369 -0.3299039242 0 -3.0866172778 2.5560598227 0.1208762133 0 3.5621276401 -1.4172369218 0.095416596 0 -0.4675593234 -2.5235705848 -2.5920072612 0 0.056352964 -1.7893375942 -2.9384334849 0 -0.0386286557 3.3224167167 1.0303202121 0 0.388047937 2.7491853369 1.6807169855 0 -0.0137888631 -2.7439214452 -1.7561708304 0 0.3214886999 3.0081703827 0.1861587009 0 -2.8597296405 2.8387098102 1.0292348269 0 -1.9542489671 3.1973936542 0.979269828 0 3.097598541 -1.7960842777 0.8745802153 0 2.7987126696 -1.0119874355 1.3665311618 0 -0.0681459064 -0.6394903733 3.5771393601 0 -0.2005993902 -1.5576628178 3.2859532861 0 -0.8343387932 -0.1686791912 3.1948443284 0 -2.5558271007 -1.1801543423 -1.2361799101 0 -2.0890355648 -1.7478394898 -1.8814629369 0 -1.8240259801 -0.6272875999 -0.9089410007 0 4.0501987661 -0.3669191515 -1.292833141 0 3.2282301758 -0.3013187044 -1.800917999 0 4.0922329948 0.4808038197 -0.8055525516 0 -1.9386424795 0.4421688448 1.8254938732 0 -2.3928661855 1.3121839314 1.6921154547 0 -1.3095854078 0.3960919881 1.081033781 0 0.665817192 -2.541197815 -0.0108556413 0 1.6026974716 -2.4113149846 0.2853186717 0 0.1764195268 -2.8698194163 0.7689108948 0 -3.107483846 -2.0165041657 1.3721806342 0 -2.9078662159 -1.1001083068 1.6580605836 0 -3.0666587005 -1.9375854243 0.3974933563 0 1.6816847041 0.6127124772 1.8585857733 0 1.0844357266 0.4907201135 1.0956271452 0 1.1949621547 0.1969429455 2.6064158265 0 -0.8746092219 -3.1122966426 2.2453766044 0 -1.7690561432 -2.7878700505 1.9295828518 0 -1.0157468768 -3.9782464437 2.6377794308 0 3.6273521612 1.9482124439 0.2553685906 0 2.897595724 2.2456395411 -0.3060417687 0 3.164864838 1.5756028522 1.02573275 0 -3.2726381523 1.6778954579 -1.5361423572 0 -2.3966420026 1.706958817 -1.9514364795 0 0.2201946322 -0.8873268347 -0.2830942927 0 -3.4447593157 0.7247019942 -1.4867259571 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:.4184,.7443,-1.5093;-.6394,1.144,-2.3556;1.3067,-.0846,-2.2503;1.1233,1.937,-1.1201;-.0692,.0564,-.3299;-3.0866,2.5561,.1209;3.5621,-1.4172,.0954;-.4676,-2.5236,-2.592;.0564,-1.7893,-2.9384;-.0386,3.3224,1.0303;.388,2.7492,1.6807;-.0138,-2.7439,-1.7562;.3215,3.0082,.1862;-2.8597,2.8387,1.0292;-1.9542,3.1974,.9793;3.0976,-1.7961,.8746;2.7987,-1.012,1.3665;-.0681,-.6395,3.5771;-.2006,-1.5577,3.286;-.8343,-.1687,3.1948;-2.5558,-1.1802,-1.2362;-2.089,-1.7478,-1.8815;-1.824,-.6273,-.9089;4.0502,-.3669,-1.2928;3.2282,-.3013,-1.8009;4.0922,.4808,-.8056;-1.9386,.4422,1.8255;-2.3929,1.3122,1.6921;-1.3096,.3961,1.081;.6658,-2.5412,-.0109;1.6027,-2.4113,.2853;.1764,-2.8698,.7689;-3.1075,-2.0165,1.3722;-2.9079,-1.1001,1.6581;-3.0667,-1.9376,.3975;1.6817,.6127,1.8586;1.0844,.4907,1.0956;1.195,.1969,2.6064;-.8746,-3.1123,2.2454;-1.7691,-2.7879,1.9296;-1.0157,-3.9782,2.6378;3.6274,1.9482,.2554;2.8976,2.2456,-.306;3.1649,1.5756,1.0257;-3.2726,1.6779,-1.5361;-2.3966,1.707,-1.9514;.2202,-.8873,-.2831;-3.4448,.7247,-1.4867; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF19/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 CONF19 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 2151.3750243889 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) -0.0625964372 0.000000 1.412422 0.000000 1.423057 2.303887 0.000000 1.439096 2.294065 2.323308 0.000000 1.449856 2.368854 2.366614 2.362914 0.000000 4.269095 3.757078 5.647691 4.432492 3.944102 0.000000 4.138915 5.497329 3.516420 4.321616 3.942003 7.745550 0.000000 3.554759 3.679214 3.035386 4.959291 3.454300 6.326282 4.968360 0.000000 2.931362 3.070562 2.223335 4.281439 3.197978 6.174149 4.651146 0.966226 0.000000 3.647640 4.070743 4.917278 2.809583 3.538050 3.271792 6.025264 6.890632 6.472253 0.000000 3.767868 4.463659 4.932204 3.007462 3.391551 3.813620 5.472388 6.840336 6.484193 0.966262 0.000000 3.523585 3.983318 3.009989 4.858920 3.143134 6.407447 4.239770 0.976261 1.521149 6.675748 6.492141 0.000000 2.830030 3.295306 4.058543 1.869920 3.021877 3.438583 5.485819 6.240269 5.731445 0.970074 1.518291 6.080429 0.000000 4.645102 4.388503 6.054729 4.614925 4.168356 0.978000 7.760499 6.898545 6.757570 2.862269 3.313684 6.857378 3.295397 0.000000 4.223765 4.131173 5.642241 3.932865 3.890097 1.558976 7.246132 6.906062 6.652699 1.920374 2.485814 6.822554 2.417398 0.975216 0.000000 4.394870 5.748365 3.987643 4.670407 3.861532 7.599589 0.983061 5.025616 4.877324 6.004934 5.352663 4.183297 5.591205 7.549503 7.104009 0.000000 4.125672 5.506680 4.020875 4.205592 3.499219 6.994264 1.537128 5.350088 5.163093 5.191397 4.478441 4.545440 4.867400 6.852708 6.360779 0.972706 0.000000 5.293771 6.221322 6.013052 5.488376 3.968538 5.591821 5.089810 6.462790 6.617427 4.709975 3.909943 5.733741 4.995597 5.136403 5.002798 4.320124 3.639288 0.000000 5.355113 6.270482 5.923825 5.777469 3.961942 5.938815 4.935317 5.962773 6.233995 5.378596 4.633814 5.183158 5.543296 5.611759 5.568360 4.092637 3.602474 0.972303 0.000000 4.953014 5.706906 5.851524 5.185111 3.613850 4.684682 5.522161 6.258410 6.406010 4.184026 3.507242 5.640720 4.525539 4.223323 4.182513 4.846876 4.153668 0.977172 1.529445 0.000000 3.553077 3.213645 4.140992 4.823557 2.921237 4.010316 6.265679 2.829116 3.176831 5.634399 5.710902 3.029475 5.276747 4.623389 4.942979 6.065962 5.955962 5.445082 5.112661 4.860101 0.000000 3.554812 3.269408 3.799150 4.947467 3.121271 4.850575 5.996082 1.932826 2.391987 6.195978 6.248864 2.305326 5.718856 5.486580 5.714656 5.873608 5.914476 5.925266 5.504957 5.462317 0.978034 0.000000 2.696358 2.575592 3.448935 3.912465 1.970292 3.576082 5.535649 2.875518 3.000837 4.748530 4.795849 2.911167 4.361081 4.103943 4.267374 5.363713 5.166767 4.817487 4.593283 4.246276 0.973797 1.507205 0.000000 3.804164 5.040337 2.919450 3.728883 4.251610 7.840697 1.807932 5.171957 4.547755 5.977186 5.653623 4.730837 5.242321 7.963364 7.343035 2.765437 3.009078 6.383705 6.360223 6.636057 6.656135 6.320097 5.892511 0.000000 3.012226 4.165985 1.985239 3.147114 3.628380 7.192719 2.225499 4.384414 3.683605 5.640898 5.430837 4.059433 4.832219 7.411666 6.843137 3.067520 3.274488 6.316958 6.261911 6.440474 5.877636 5.511100 5.140736 0.968548 0.000000 3.749900 5.023060 3.188420 3.321729 4.210005 7.529997 2.166868 5.745380 5.098142 5.339402 5.004805 5.306783 4.646459 7.566766 6.864794 2.999394 2.935910 6.145877 6.270899 6.379351 6.865925 6.658267 6.020023 0.978695 1.532635 0.000000 4.094891 4.434213 5.236554 4.504105 2.879100 2.948237 6.058798 5.520327 5.626245 3.540929 3.279752 5.165710 3.792094 2.688092 2.882291 5.592650 4.976721 2.781547 3.025403 1.862188 3.519474 4.308165 2.938368 6.800353 6.356116 6.579921 0.000000 4.298262 4.414405 5.583909 4.545631 3.326370 2.120686 6.742487 6.064118 6.087700 3.165666 3.130269 5.831182 3.537230 1.728483 2.062656 6.361989 5.697391 3.573048 3.947451 2.623005 3.848795 4.714501 3.294028 7.296738 6.811857 6.999003 0.990472 0.000000 3.133255 3.580373 4.263042 3.624733 1.909079 2.957229 5.290859 4.767040 4.774726 3.190812 2.962875 4.425890 3.206892 2.893443 2.876324 4.926614 4.352276 2.973911 3.147805 2.238978 3.067108 3.739034 2.296074 5.911406 5.420682 5.722414 0.975734 1.544714 0.000000 3.619586 4.558768 3.385375 4.636208 2.718414 6.330889 3.108568 2.819077 3.083416 5.996855 5.561180 1.883902 5.563530 6.515725 6.385650 2.693093 2.963937 4.126609 3.547812 4.260965 3.705786 3.423128 3.266333 4.221965 3.845431 4.637280 4.365303 5.206170 3.704337 0.000000 3.818570 4.964074 3.454070 4.594913 3.043622 6.833120 2.205362 3.546487 3.629134 6.010379 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7.587494 1.829220 2.466888 2.264084 4.199194 4.893758 3.665417 0.980488 0.000000 4.793164 4.792427 5.437886 5.905251 3.672842 4.502195 6.656036 4.004474 4.572044 6.102217 5.962171 3.822102 5.998725 4.822335 5.286202 6.184311 6.016506 4.559197 4.086788 3.992174 1.871774 2.487045 2.228853 7.481568 6.865567 7.651513 2.995803 3.562449 3.000097 3.802956 4.694666 3.394785 0.978729 1.521714 0.000000 3.599463 4.840385 4.184430 3.307294 2.857385 5.434422 3.281086 5.853486 5.605617 3.314815 2.503927 5.216137 3.222633 5.125166 4.546844 2.962327 2.032122 2.753787 3.207943 2.954071 5.545129 5.811928 4.635387 4.062140 4.076668 3.595244 3.624493 4.137504 3.098259 3.804464 3.409714 3.947308 5.485026 4.902851 5.584405 0.000000 2.700700 3.912745 3.402255 2.646287 1.884595 4.755360 3.283242 5.009320 4.746500 3.046973 2.434738 4.449916 2.783303 4.590632 4.071023 3.054695 2.295706 2.960359 3.262624 2.919455 4.634723 4.893377 3.705048 3.903337 3.689601 3.558290 3.110316 3.622462 2.395935 3.254546 3.057287 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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:.7005,-1.2148,1.1093;-.1943,-1.9736,1.8959;1.6721,-.6246,1.9652;1.368,-2.1317,.2235;.0084,-.2024,.3359;-2.9672,-2.6344,-.5515;3.478,1.6306,-.0392;-.0946,1.3807,3.4044;.4998,.6192,3.3872;-.0852,-2.7721,-2.0943;.2135,-1.9736,-2.5491;.2112,1.917,2.6481;.3973,-2.7431,-1.2532;-2.882,-2.5615,-1.5231;-1.9702,-2.8365,-1.7329;2.8826,2.2168,-.5572;2.5313,1.6315,-1.2502;-.6432,1.812,-3.0206;-.7538,2.5558,-2.4042;-1.3232,1.1739,-2.7288;-2.3342,.4229,1.9653;-1.7861,.767,2.6987;-1.649,.0837,1.3622;4.215,.2071,.7969;3.4884,-.1016,1.3579;4.2026,-.4101,.0375;-2.1729,.0314,-1.5286;-2.5737,-.8657,-1.6534;-1.4334,-.1321,-.9135;.6052,2.3955,.8691;1.4852,2.4576,.4174;-.0134,2.9329,.3361;-3.325,2.0676,-.0646;-3.1474,1.3294,-.685;-3.1247,1.6569,.8009;1.3978,.1923,-2.1295;.9285,-.0113,-1.2976;.7844,.8,-2.6022;-1.2961,3.5854,-.7918;-2.1177,3.0962,-.4909;-1.5244,4.5185,-.8238;3.6157,-1.4483,-1.4022;2.9955,-1.9841,-.888;3.0239,-.8708,-1.9146;-2.9085,-2.4098,1.3186;-1.9764,-2.5074,1.5683;.2584,.7192,.5903;-3.1144,-1.5177,1.6389; 0.2379154 0.2033700 0.1857269 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= 1.39D-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= 1088 1085 1085 1088 1088 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40437218226 -1471.45971900059 -0.055346818331 -1471.46002245519 -0.000303454603 -1471.46055874325 -0.000536288057 -1471.46059662132 -0.000037878076 -1471.46059822564 -0.000001604322 -1471.46059836903 -0.000000143388 -1471.46059839027 -0.000000021233 -1471.46059839068 -0.000000000419 -1471.46059839071 -0.000000000025 -1471.46059839 10 1.466592781309e+03 -7.808959910586e+03 2.719594102934e+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. 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2.39477 2.41628 2.41854 2.43898 2.44682 2.48185 2.49139 2.52042 2.54504 2.56427 2.67091 2.67875 2.77537 2.78264 2.79287 2.80775 2.81029 2.81489 2.81957 2.82165 2.83567 2.83801 2.85488 2.86282 2.87607 2.88387 2.90146 2.90880 2.92052 2.92273 2.94085 2.95475 2.96094 2.98153 2.99323 3.00296 3.00722 3.04137 3.05416 3.08646 3.10834 3.12989 3.15065 3.17088 3.19440 3.24191 3.24328 3.25088 3.26366 3.27352 3.28277 3.28698 3.29284 3.29620 3.31090 3.32279 3.32519 3.33646 3.34174 3.35151 3.36684 3.37008 3.38515 3.39245 3.40003 3.41128 3.42335 3.43067 3.44357 3.44632 3.45186 3.46225 3.47107 3.47532 3.47908 3.48604 3.49009 3.49662 3.50477 3.51257 3.51594 3.52972 3.53608 3.53891 3.54397 3.54566 3.54996 3.56046 3.56173 3.56206 3.56638 3.57105 3.57665 3.59007 3.59717 3.60486 3.61212 3.61840 3.62295 3.63204 3.64219 3.64701 3.65609 3.66127 3.66572 3.68127 3.68357 3.68822 3.68988 3.70200 3.71144 3.71525 3.71957 3.73267 3.75269 3.75559 3.76622 3.78304 3.79863 3.81680 3.87493 3.90815 3.94624 3.95661 3.97578 3.97913 4.00652 4.02247 4.02740 4.03508 4.05499 4.07247 4.07660 4.08000 4.10177 4.10919 4.13542 4.17822 4.18627 4.19561 4.20577 4.21730 4.22459 4.22849 4.24465 4.24955 4.25530 4.26212 4.26892 4.27267 4.28275 4.29066 4.29324 4.30269 4.31648 4.32594 4.33399 4.34069 4.34656 4.35659 4.36903 4.37083 4.37660 4.39116 4.40436 4.41084 4.42312 4.42985 4.43204 4.44139 4.45927 4.45993 4.46519 4.46755 4.47667 4.48374 4.48496 4.52841 4.54704 4.57256 4.58742 4.60694 4.72887 4.73042 4.76682 4.78246 4.79661 4.80566 4.80920 4.81493 4.82446 4.83300 4.83400 4.83735 4.84969 4.85228 4.86013 4.86263 4.88001 4.88391 4.89279 4.90707 4.92081 4.92402 4.92998 4.93839 4.94562 4.94735 4.96652 4.97622 4.98253 4.99072 4.99610 5.00358 5.00778 5.01303 5.02217 5.02489 5.04583 5.06542 5.08493 5.09275 5.10885 5.11810 5.12382 5.12581 5.12878 5.14120 5.14611 5.15159 5.16051 5.16473 5.16869 5.17944 5.19908 5.20742 5.21358 5.23037 5.25597 5.26567 5.26917 5.27153 5.28257 5.29455 5.29947 5.30166 5.31164 5.31268 5.32201 5.32787 5.33013 5.33741 5.33965 5.34677 5.36173 5.36550 5.37316 5.38074 5.38848 5.38899 5.39203 5.39614 5.39933 5.40657 5.40945 5.41023 5.41600 5.42504 5.43128 5.43390 5.43740 5.43829 5.45233 5.46036 5.46295 5.46699 5.47286 5.47678 5.48459 5.49158 5.49386 5.50281 5.50763 5.51937 5.52439 5.53198 5.53988 5.54633 5.54757 5.55375 5.55596 5.55968 5.56782 5.57012 5.58052 5.58130 5.58999 5.60156 5.61189 5.62421 5.63537 5.64429 5.65067 5.65221 5.66918 5.67083 5.67705 5.68028 5.68620 5.69247 5.69724 5.70262 5.70484 5.70892 5.71127 5.71719 5.72647 5.73555 5.73882 5.74645 5.75169 5.76308 5.77050 5.77711 5.78206 5.78904 5.79587 5.80983 5.81327 5.82685 5.83472 5.84088 5.84564 5.84630 5.85496 5.87330 5.87682 5.89964 5.91882 5.92273 5.92774 5.95297 5.96115 5.98407 5.99278 6.02163 6.02486 6.03656 6.06581 6.08634 6.16299 6.29504 6.60907 6.63532 6.67273 6.68970 6.71385 6.73780 6.74835 6.75571 6.75907 6.78687 6.80345 6.84979 6.85236 6.88389 6.89493 6.96797 6.96817 6.99407 7.01879 7.06778 7.06954 7.08081 7.08542 7.08910 7.09657 7.10074 7.10943 7.11680 7.11826 7.12618 7.13076 7.13403 7.14252 7.14626 7.15132 7.15938 7.16666 7.17544 7.17938 7.18785 7.19286 7.19787 7.20679 7.21000 7.21657 7.22129 7.23110 7.24230 7.25766 7.26548 7.36890 7.43334 7.49313 7.50298 7.57136 7.58870 7.81859 8.16792 8.18214 14.44696 14.45671 14.45890 14.46533 14.46970 14.47054 14.47395 14.47580 14.47864 14.48052 14.48522 14.48578 14.48925 14.49081 14.49350 14.49476 14.50314 14.50573 14.50975 14.51546 14.51898 14.52464 14.52698 14.53150 14.53482 14.53718 14.54862 14.55290 14.55357 14.55707 14.56013 14.56427 14.56574 14.56664 14.57212 14.58084 14.59179 14.60581 14.61393 14.63521 14.63981 14.64300 14.68152 14.71922 14.74570 14.75566 14.76028 14.76413 14.77062 14.77281 14.78012 14.78082 14.78370 14.78705 14.79406 14.80080 14.81158 14.83098 14.83225 14.87928 15.10347 15.11708 15.16260 15.17332 15.17855 15.18377 15.18420 15.19218 15.19373 15.19767 15.20025 15.20253 15.20551 15.21218 15.22650 16.16548 19.47069 19.47397 19.49187 19.50464 19.50918 19.51834 19.52199 19.55870 19.58062 19.60088 19.63958 19.68640 19.71803 19.75331 19.78522 50.11607 50.12011 50.12758 50.13038 50.13486 50.15495 50.15754 50.16022 50.16363 50.17327 50.18150 50.19379 50.20101 50.22126 50.34659 67.12560 67.18639 67.19120 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 1.441161 -0.533426 -0.539969 -0.505246 -1.322224 0.373948 0.371175 -0.618244 0.267702 -0.557810 0.258633 0.344903 0.290204 -0.746012 0.343083 -0.701201 0.307137 -0.631238 0.311641 0.300180 -0.774601 0.328217 0.432952 -0.648144 0.289517 0.340634 -0.897669 0.468802 0.495330 -0.885562 0.435889 0.381091 -0.691470 0.325041 0.333597 -0.825609 0.403322 0.408297 -0.750070 0.479325 0.257502 -0.569453 0.274042 0.283583 -0.601155 0.303028 0.662253 0.286912 -1.00000 -1.0877 2.9897 0.2609 3.1921 -181.3451 -146.9740 -156.2682 -11.5239 -0.6215 -4.8972 -19.8160 14.5551 5.2609 -11.5239 -0.6215 -4.8972 -45.7199 82.3756 9.1329 3.9280 17.5513 15.1604 11.6815 -10.9177 13.9715 -0.6100 -4647.4156 -2624.8909 -2556.5951 -79.7527 -17.9361 -259.9814 -128.1386 0.8994 -47.8424 -1327.8469 -1089.0307 -1009.7232 -53.4028 25.8027 -17.2752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF19 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4605984 RMSD=3.940e-09 Dipole=-0.3363226,-1.1469634,0.3854455 Quadrupole=-15.4028394,7.9574487,7.4453907,6.5712202,1.2217867,-6.2392013 PG=C01 [X(B1F3H29O15)] 0 0.4184088624 0.7443352509 -1.5093429291 0 -0.6394239532 1.1440170964 -2.3556164737 0 1.3067002745 -0.084557706 -2.2502646892 0 1.1233439382 1.937045184 -1.1201036035 0 -0.069234317 0.0564326369 -0.3299039242 0 -3.0866172778 2.5560598227 0.1208762133 0 3.5621276401 -1.4172369218 0.095416596 0 -0.4675593234 -2.5235705848 -2.5920072612 0 0.056352964 -1.7893375942 -2.9384334849 0 -0.0386286557 3.3224167167 1.0303202121 0 0.388047937 2.7491853369 1.6807169855 0 -0.0137888631 -2.7439214452 -1.7561708304 0 0.3214886999 3.0081703827 0.1861587009 0 -2.8597296405 2.8387098102 1.0292348269 0 -1.9542489671 3.1973936542 0.979269828 0 3.097598541 -1.7960842777 0.8745802153 0 2.7987126696 -1.0119874355 1.3665311618 0 -0.0681459064 -0.6394903733 3.5771393601 0 -0.2005993902 -1.5576628178 3.2859532861 0 -0.8343387932 -0.1686791912 3.1948443284 0 -2.5558271007 -1.1801543423 -1.2361799101 0 -2.0890355648 -1.7478394898 -1.8814629369 0 -1.8240259801 -0.6272875999 -0.9089410007 0 4.0501987661 -0.3669191515 -1.292833141 0 3.2282301758 -0.3013187044 -1.800917999 0 4.0922329948 0.4808038197 -0.8055525516 0 -1.9386424795 0.4421688448 1.8254938732 0 -2.3928661855 1.3121839314 1.6921154547 0 -1.3095854078 0.3960919881 1.081033781 0 0.665817192 -2.541197815 -0.0108556413 0 1.6026974716 -2.4113149846 0.2853186717 0 0.1764195268 -2.8698194163 0.7689108948 0 -3.107483846 -2.0165041657 1.3721806342 0 -2.9078662159 -1.1001083068 1.6580605836 0 -3.0666587005 -1.9375854243 0.3974933563 0 1.6816847041 0.6127124772 1.8585857733 0 1.0844357266 0.4907201135 1.0956271452 0 1.1949621547 0.1969429455 2.6064158265 0 -0.8746092219 -3.1122966426 2.2453766044 0 -1.7690561432 -2.7878700505 1.9295828518 0 -1.0157468768 -3.9782464437 2.6377794308 0 3.6273521612 1.9482124439 0.2553685906 0 2.897595724 2.2456395411 -0.3060417687 0 3.164864838 1.5756028522 1.02573275 0 -3.2726381523 1.6778954579 -1.5361423572 0 -2.3966420026 1.706958817 -1.9514364795 0 0.2201946322 -0.8873268347 -0.2830942927 0 -3.4447593157 0.7247019942 -1.4867259571