Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OBF3OH CONF269 water 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 scrf=(smd,Solvent=Water) 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:-1.3466,-.9482,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3619;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.3859,-1.4622;4.1662,-1.8308,-1.3616;2.5093,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6234,3.5716;-1.6832,3.3647,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7266,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1235,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521624/Gau-2102729.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521624/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF269/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF269 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 12 13 14 14 16 16 17 18 18 18 19 21 21 21 21 23 24 24 26 27 27 30 30 31 33 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 29 34 47 14 30 16 9 12 22 11 13 41 24 42 15 35 17 44 33 19 20 40 36 22 23 43 47 39 25 26 27 28 29 31 32 45 34 35 46 37 38 42 40 41 43 44 46 48 1.4109 1.4201 1.4106 1.4366 1.7923 1.7896 0.9893 0.9817 1.7998 0.9635 0.9622 0.9843 1.7115 0.9625 0.9686 1.8822 1.7462 1.9932 0.9632 1.7564 0.9805 1.794 1.7798 0.9834 0.9646 1.8014 1.7432 0.9866 0.9857 1.7316 1.6674 1.7382 0.9633 0.98 1.7925 0.9627 0.98 0.9794 0.9639 1.8171 0.9814 0.9849 1.8107 0.9844 0.9615 1.7472 0.9804 0.9757 0.9825 0.9809 0.9788 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 34 9 9 12 11 11 13 10 6 6 15 7 7 17 19 19 20 22 22 22 23 23 43 12 12 25 26 26 28 6 6 31 17 17 17 34 34 35 19 19 37 23 23 40 13 13 13 37 37 43 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 13 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 12 22 22 13 41 41 42 15 35 35 17 44 44 20 40 40 23 43 47 43 47 47 25 26 26 28 29 29 31 32 32 34 35 46 35 46 46 37 38 38 40 41 41 37 43 44 43 44 44 46 48 48 107.8748 108.3219 109.2208 107.0043 111.7153 112.5375 121.2883 125.8753 113.5183 82.0153 99.0454 108.8 104.5562 104.576 99.7378 103.7659 98.9848 98.3217 161.9987 104.2158 94.1445 99.108 103.1043 102.736 93.2108 104.9312 96.7181 102.6753 108.7389 120.0437 113.3625 101.6964 116.6222 95.8539 100.4809 102.4368 103.5128 110.3431 92.2865 104.5253 98.9791 93.7043 103.4153 96.6826 105.7024 151.1454 103.1402 92.2803 98.8018 105.7338 104.4848 105.0583 94.708 96.5751 104.075 80.6899 94.2732 158.4399 101.61 103.9707 105.1383 92.9633 105.0268 103.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 5 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 5 6 12 17 19 22 23 26 29 31 34 35 37 40 41 43 44 46 47 6 12 17 19 22 23 26 29 31 34 35 37 40 41 43 44 46 47 30 24 33 36 21 39 27 27 45 33 33 42 39 39 42 42 45 21 30 24 33 36 21 39 27 27 45 33 33 42 39 39 42 42 45 21 1 3 8 1 4 3 1 6 1 6 1 1 4 6 6 1 1 7 1 3 8 1 4 3 1 6 1 6 1 1 4 6 6 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2032 169.2241 182.2751 175.7672 178.0618 171.2504 187.4446 174.5845 172.8175 170.1797 181.5316 175.8929 172.07 178.87 170.1523 170.9645 173.4674 174.7158 178.6928 179.3271 183.2912 186.6298 193.3636 175.8373 182.8579 173.971 184.385 183.4815 183.5655 171.8388 178.1818 171.8025 182.8627 185.3522 181.9535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 34 34 34 1 1 34 34 47 47 1 1 1 29 29 29 47 47 47 9 9 9 12 12 12 9 9 22 22 11 11 13 13 15 15 35 35 11 41 10 10 10 6 6 6 15 15 15 7 7 7 44 44 44 7 7 7 17 17 17 20 20 40 40 19 19 20 20 22 22 43 43 47 47 22 22 22 23 23 23 47 47 47 12 12 25 25 6 6 32 32 17 17 34 34 35 35 19 19 19 38 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 24 24 24 24 39 39 39 39 30 30 30 30 13 13 42 42 42 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 36 36 36 36 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 27 27 27 27 45 45 45 45 45 45 45 45 45 45 42 42 42 42 42 42 29 34 47 29 34 47 29 34 47 22 23 43 22 23 43 22 23 43 26 28 26 28 26 28 17 35 46 17 35 46 17 35 46 23 43 47 23 43 47 25 26 25 26 23 40 23 40 31 32 31 32 42 42 37 43 44 17 34 46 17 34 46 34 35 46 34 35 46 13 37 43 13 37 43 37 38 37 38 23 41 23 41 40 41 40 41 40 41 13 37 44 13 37 44 13 37 44 28 29 28 29 46 48 46 48 31 48 31 48 31 48 13 43 44 13 43 44 -52.3567 51.4661 -170.0746 -171.6143 -67.7916 70.6678 67.9827 171.8054 -49.7352 80.0647 -48.8295 -154.8005 -49.1409 -178.0352 75.9938 -132.3111 98.7946 -7.1763 -57.2856 53.3676 173.82 -75.5268 65.5015 176.1547 -168.3836 -61.295 38.1535 -46.9088 60.1798 159.6283 49.0569 156.1455 -104.406 -117.9904 1.8243 110.3737 134.9587 -105.2267 3.3228 -161.2389 -55.2852 -54.0021 51.9516 123.8561 28.5995 18.9264 -76.3302 115.0812 11.2977 16.0235 -87.76 -78.264 23.1757 54.1766 -46.9078 158.7044 176.5283 76.4398 -16.5976 72.0014 -28.0871 -121.1245 45.3425 -59.3193 145.576 -57.4052 -162.0671 42.8283 140.1172 -128.7492 -24.7069 -116.4871 -25.3534 78.6889 -65.0027 45.9531 39.7181 150.6739 -69.8159 26.8087 36.3753 132.9999 -151.8135 103.9593 81.5357 -22.6915 -16.7622 -120.9894 -98.4183 -179.2369 73.5877 21.1882 -59.6304 -166.8058 139.3182 58.4996 -48.6759 179.0922 -75.6662 -78.619 26.6226 -13.7344 -118.1089 80.9356 -23.4389 172.4053 -82.7778 -82.4106 22.4063 20.7981 125.615 -80.6868 11.5498 120.938 168.4366 -99.3268 10.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2077.6918346333 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 55 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00115 0.00215 0.00279 0.00294 0.00306 0.00339 0.00368 0.00410 0.00429 0.00456 0.00486 0.00612 0.00622 0.00687 0.00690 0.00714 0.00810 0.00859 0.00912 0.01002 0.01210 0.01357 0.01463 0.01511 0.01641 0.01807 0.01931 0.01984 0.02205 0.02583 0.02604 0.02845 0.03016 0.03188 0.03249 0.03642 0.03735 0.03965 0.04059 0.04138 0.04222 0.04360 0.04478 0.04527 0.04634 0.04749 0.04881 0.04991 0.05049 0.05110 0.05249 0.05314 0.05526 0.05536 0.05635 0.05715 0.05740 0.05829 0.06023 0.06071 0.06166 0.06225 0.06287 0.06367 0.06489 0.06533 0.06578 0.06621 0.06684 0.06786 0.06830 0.06939 0.07009 0.07268 0.07338 0.07447 0.07539 0.07666 0.07880 0.07974 0.08232 0.08410 0.08514 0.08666 0.08945 0.09386 0.09516 0.09634 0.09895 0.10044 0.10245 0.10567 0.11925 0.12682 0.13227 0.14774 0.17156 0.17841 0.21328 0.25236 0.27686 0.30717 0.32677 0.37116 0.41205 0.41697 0.42997 0.44057 0.44972 0.47166 0.48114 0.48591 0.48709 0.48943 0.49087 0.49593 0.50060 0.50241 0.50367 0.50742 0.51183 0.51243 0.51474 0.52199 0.52515 0.54048 0.54532 0.54701 0.54824 0.54848 0.54970 0.55070 0.55145 0.55262 0.56633 0.60771 0.85379 -7.17163160e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.69202 2.70802 2.70737 2.70175 3.31139 3.36336 1.86517 1.85983 3.42256 1.84663 1.82365 1.86189 3.35761 1.82437 1.84338 3.50728 3.36595 3.56659 1.82381 3.38691 1.84891 3.43700 3.57080 1.86161 1.83600 3.54913 3.37950 1.85839 1.85662 3.31932 3.26855 3.42603 1.83758 1.84696 3.59873 1.82482 1.86567 1.85401 1.83610 3.46170 1.86017 1.85858 3.64478 1.84820 1.84005 3.56456 1.84937 1.85184 1.85927 1.85728 1.84616 1.83533 1.88555 1.88272 1.90851 1.86488 1.95324 1.96583 2.09809 2.06679 1.95090 1.56301 1.73021 2.00243 1.83835 1.92268 1.70418 1.82462 1.86144 1.75468 2.88697 1.83716 1.64915 1.93736 1.79668 1.76784 1.73816 1.84512 1.56491 1.76260 1.89032 2.09956 1.98341 1.80200 2.04109 1.63949 1.71038 1.83442 1.80047 1.86550 1.50566 1.83930 1.68102 1.70104 1.81512 1.58541 1.94640 2.69786 1.85216 1.66271 1.57867 1.87095 1.71555 1.80984 1.62772 1.66021 1.82744 1.25167 1.69118 2.65373 1.66565 1.55000 1.83158 1.60030 1.97852 1.80332 3.01798 2.98752 2.89752 3.21749 3.04190 3.10125 2.86570 3.30826 3.09604 3.27471 3.05454 3.03889 3.01818 3.08476 3.08586 2.97764 2.96139 3.08215 2.95922 3.14870 3.20640 3.10344 3.27026 3.40622 3.11180 3.02351 2.92584 3.16424 3.29965 3.04171 2.96308 3.02837 2.97189 3.19197 3.22361 3.22017 -1.04976 0.83081 -3.06555 -3.13830 -1.25773 1.12910 1.04329 2.92385 -0.97250 1.16116 -1.06915 -2.94237 -1.04321 3.00966 1.13644 -2.65436 1.39852 -0.47470 -0.87076 0.97920 -3.05423 -1.20426 1.22307 3.07303 -2.84665 -0.89499 0.73384 -0.66304 1.28862 2.91745 1.07186 3.02352 -1.63084 -1.84442 0.29214 2.13476 2.55077 -1.59586 0.24676 -2.90976 -1.07598 -0.94135 0.89244 2.24946 0.61739 0.35759 -1.27448 2.67753 0.85493 0.73461 -1.08799 -2.06182 -0.13411 1.38980 -0.24153 2.22721 2.61901 0.89661 -0.74506 0.74824 -0.97416 -2.61584 0.56491 -1.28152 2.20104 -1.21469 -3.06112 0.42144 -2.67212 -2.10412 -0.45310 -0.84839 -0.28039 1.37063 -1.17642 0.70497 0.59924 2.48063 -1.21499 0.43293 0.62460 2.27252 -2.44704 2.00848 1.59378 -0.23389 -0.09024 -1.91791 -1.90804 3.12427 1.57832 0.19257 -1.05831 -2.60426 2.25514 1.00426 -0.54169 3.02125 -1.45866 -1.53325 0.27002 -0.60428 -2.41237 1.09414 -0.71395 -2.83102 -0.86012 -1.13590 0.83501 0.71606 2.68697 -1.43232 0.24125 2.06901 3.08081 -1.52881 0.29894 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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1.84338 3.50732 3.36590 3.56651 1.82381 3.38704 1.84889 3.43712 3.57102 1.86160 1.83599 3.54924 3.37947 1.85836 1.85662 3.31962 3.26857 3.42599 1.83758 1.84695 3.59900 1.82481 1.86569 1.85403 1.83609 3.46140 1.86016 1.85856 3.64475 1.84818 1.84004 3.56464 1.84936 1.85183 1.85925 1.85726 1.84617 1.83535 1.88556 1.88273 1.90850 1.86487 1.95324 1.96584 2.09822 2.06665 1.95086 1.56313 1.73017 2.00246 1.83834 1.92284 1.70414 1.82464 1.86151 1.75459 2.88698 1.83717 1.64933 1.93721 1.79668 1.76792 1.73819 1.84514 1.56483 1.76248 1.89036 2.09958 1.98352 1.80203 2.04096 1.63940 1.71044 1.83447 1.80047 1.86573 1.50559 1.83930 1.68081 1.70084 1.81514 1.58534 1.94647 2.69770 1.85218 1.66280 1.57875 1.87084 1.71564 1.80988 1.62771 1.66016 1.82746 1.25179 1.69125 2.65368 1.66569 1.54987 1.83158 1.60027 1.97840 1.80329 3.01789 2.98761 2.89742 3.21748 3.04174 3.10155 2.86550 3.30816 3.09597 3.27456 3.05466 3.03880 3.01800 3.08495 3.08600 2.97750 2.96138 3.08217 2.95898 3.14859 3.20642 3.10323 3.27031 3.40614 3.11194 3.02347 2.92621 3.16430 3.29992 3.04166 2.96302 3.02840 2.97179 3.19175 3.22355 3.22008 -1.05001 0.83071 -3.06581 -3.13856 -1.25784 1.12883 1.04304 2.92376 -0.97276 1.16126 -1.06910 -2.94225 -1.04325 3.00957 1.13642 -2.65453 1.39830 -0.47486 -0.87092 0.97928 -3.05435 -1.20415 1.22291 3.07311 -2.84676 -0.89505 0.73389 -0.66299 1.28872 2.91765 1.07190 3.02361 -1.63064 -1.84457 0.29216 2.13470 2.55062 -1.59584 0.24670 -2.90984 -1.07602 -0.94128 0.89254 2.24969 0.61761 0.35778 -1.27429 2.67750 0.85493 0.73472 -1.08785 -2.06249 -0.13474 1.39029 -0.24108 2.22775 2.61909 0.89663 -0.74511 0.74823 -0.97423 -2.61596 0.56497 -1.28144 2.20107 -1.21470 -3.06111 0.42140 -2.67212 -2.10415 -0.45308 -0.84838 -0.28041 1.37066 -1.17629 0.70514 0.59925 2.48069 -1.21509 0.43275 0.62451 2.27235 -2.44720 2.00829 1.59366 -0.23403 -0.09026 -1.91795 -1.90772 3.12447 1.57864 0.19291 -1.05809 -2.60391 2.25535 1.00435 -0.54148 3.02137 -1.45859 -1.53310 0.27012 -0.60426 -2.41234 1.09395 -0.71412 -2.83118 -0.86040 -1.13610 0.83468 0.71588 2.68667 -1.43225 0.24140 2.06914 3.08082 -1.52872 0.29902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000891 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.253984e-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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 12 13 14 14 16 16 17 18 18 18 19 21 21 21 21 23 24 24 26 27 27 30 30 31 33 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 29 34 47 14 30 16 9 12 22 11 13 41 24 42 15 35 17 44 33 19 20 40 36 22 23 43 47 39 25 26 27 28 29 31 32 45 34 35 46 37 38 42 40 41 43 44 46 48 1.4246 1.433 1.4327 1.4297 1.7523 1.7798 0.987 0.9842 1.8111 0.9772 0.965 0.9853 1.7768 0.9654 0.9755 1.856 1.7812 1.8874 0.9651 1.7923 0.9784 1.8188 1.8896 0.9851 0.9716 1.8781 1.7884 0.9834 0.9825 1.7565 1.7296 1.813 0.9724 0.9774 1.9044 0.9657 0.9873 0.9811 0.9716 1.8319 0.9844 0.9835 1.9287 0.978 0.9737 1.8863 0.9786 0.98 0.9839 0.9828 0.9769 0.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 29 29 34 9 9 12 11 11 13 10 6 6 15 7 7 17 19 19 20 22 22 22 23 23 43 12 12 25 26 26 28 6 6 31 17 17 17 34 34 35 19 19 37 23 23 40 13 13 13 37 37 43 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 13 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 12 22 22 13 41 41 42 15 35 35 17 44 44 20 40 40 23 43 47 43 47 47 25 26 26 28 29 29 31 32 32 34 35 46 35 46 46 37 38 38 40 41 41 37 43 44 43 44 44 46 48 48 108.0342 107.8722 109.3496 106.85 111.9122 112.6338 120.212 118.4181 111.7786 89.5539 99.1335 114.7309 105.3296 110.1614 97.6426 104.543 106.6527 100.5359 165.4109 105.2614 94.4894 111.0028 102.9422 101.29 99.5893 105.7176 89.6627 100.9897 108.3075 120.2961 113.641 103.2471 116.9456 93.9361 97.9978 105.1048 103.1595 106.8855 86.2679 105.3839 96.3156 97.4627 103.9987 90.8375 111.5205 154.5758 106.1212 95.2664 90.4508 107.1976 98.2941 103.6964 93.2613 95.1232 104.7044 71.7157 96.8974 152.0477 95.4346 88.8083 104.9419 91.6907 113.3608 103.3228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 5 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 6 12 17 19 22 23 26 29 31 34 35 37 40 41 43 44 46 47 6 12 17 19 22 23 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167.6381 181.2977 189.056 174.2773 169.772 173.513 170.2766 182.8862 184.6991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 34 34 34 1 1 34 34 47 47 1 1 1 29 29 29 47 47 47 9 9 9 12 12 12 9 9 22 22 11 11 13 13 15 15 35 35 11 41 10 10 10 6 6 6 15 15 15 7 7 7 44 44 44 7 7 7 17 17 17 20 20 40 40 19 19 20 20 22 22 43 43 47 47 22 22 22 23 23 23 47 47 47 12 12 25 25 6 6 32 32 17 17 34 34 35 35 19 19 19 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 5 5 5 5 5 5 5 5 5 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 24 24 24 24 39 39 39 39 30 30 30 30 13 13 42 42 42 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 36 36 36 36 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 27 27 27 27 45 45 45 45 45 45 45 45 45 45 42 42 42 42 42 29 34 47 29 34 47 29 34 47 22 23 43 22 23 43 22 23 43 26 28 26 28 26 28 17 35 46 17 35 46 17 35 46 23 43 47 23 43 47 25 26 25 26 23 40 23 40 31 32 31 32 42 42 37 43 44 17 34 46 17 34 46 34 35 46 34 35 46 13 37 43 13 37 43 37 38 37 38 23 41 23 41 40 41 40 41 40 41 13 37 44 13 37 44 13 37 44 28 29 28 29 46 48 46 48 31 48 31 48 31 48 13 43 44 13 43 -60.1466 47.602 -175.6429 -179.8113 -72.0627 64.6924 59.776 167.5245 -55.7204 66.5296 -61.2576 -168.5851 -59.7718 172.441 65.1135 -152.0836 80.1292 -27.1983 -49.8909 56.1043 -174.9944 -68.9992 70.0767 176.0719 -163.1008 -51.279 42.046 -37.9894 73.8325 167.1575 61.4129 173.2347 -93.4403 -105.6776 16.7382 122.3129 146.1481 -91.4362 14.1386 -166.7172 -61.6491 -53.9353 51.1328 128.8844 35.3738 20.4885 -73.0221 153.4113 48.9838 42.0903 -62.3372 -118.1334 -7.684 79.63 -13.8388 127.6095 150.0584 51.372 -42.6889 42.8708 -55.8155 -149.8764 32.3667 -73.4259 126.1101 -69.5965 -175.3892 24.1469 -153.1012 -120.557 -25.9607 -48.6091 -16.0649 78.5314 -67.4041 40.3917 34.3341 142.1299 -69.6138 24.805 35.7868 130.2056 -140.2048 115.0773 91.3167 -13.4011 -5.1701 -109.888 -109.3228 179.0073 90.431 11.0333 -60.6365 -149.2129 129.2099 57.54 -31.0363 173.1051 -83.5751 -87.8489 15.4709 -34.6226 -138.2186 62.6895 -40.9065 -162.2055 -49.281 -65.0821 47.8424 41.0275 153.952 -82.0656 13.8226 118.5453 176.5172 -87.5946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0578916702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3467,-.9481,-1.3809;-2.1273,-.1373,-2.2317;-2.1959,-1.4551,-.3618;-.8866,-2.0558,-2.1234;-.272,-.1654,-.8367;-2.5439,2.9399,-1.759;2.3841,2.4351,-.477;3.3868,-2.386,-1.4622;4.1662,-1.8308,-1.3616;2.5094,-1.3487,4.2067;1.8156,-1.0444,4.8004;2.9203,-2.0178,-2.2469;2.6036,-.6235,3.5716;-1.6832,3.3646,-1.9651;-1.2673,2.764,-2.5927;2.1483,2.813,.3774;1.1694,2.7572,.3825;-1.4216,-1.5517,2.5291;-.9855,-.7075,2.7826;-1.6,-1.4656,1.585;1.6749,-1.4714,.4038;2.3252,-1.8663,-.2243;1.4409,-2.1462,1.0831;1.9794,-1.3279,-3.5462;1.1206,-1.7277,-3.372;1.8637,-.3999,-3.2533;1.4888,1.1794,-2.4928;.976,1.7277,-3.0955;.8218,.7787,-1.8972;-3.9689,1.9826,-1.2184;-3.7212,1.8571,-.2792;-3.663,1.1719,-1.6405;-.5583,2.3373,.3015;-.4374,1.4175,-.0183;-.9096,2.8055,-.4906;-.1363,.7265,3.2938;.7229,.7134,2.8136;-.6309,1.4516,2.9012;.9376,-3.0109,2.5045;.0622,-2.5729,2.5594;1.4906,-2.516,3.138;2.2826,.6034,2.0338;2.1312,-.1236,1.3905;2.3341,1.419,1.4913;-3.0188,1.6277,1.3809;-2.1303,1.9292,1.102;.4044,-.7039,-.3557;-2.9178,.6752,1.4798; 0.000000 1.410888 0.000000 1.420148 2.288543 0.000000 1.410622 2.287299 2.275604 0.000000 1.436613 2.321424 2.364404 2.367951 0.000000 4.085773 3.141051 4.624855 5.276069 3.956727 0.000000 5.116870 5.481713 6.010323 5.794573 3.734562 5.117074 0.000000 4.947640 6.004458 5.765750 4.336830 4.325319 7.976614 5.021803 0.000000 5.583088 6.575173 6.451161 5.114872 4.769307 8.242781 4.707031 0.962200 0.000000 6.800784 8.026086 6.559159 7.218237 5.879734 8.917264 6.022409 5.829376 5.829542 0.000000 6.943925 8.112901 6.550570 7.500951 6.075136 8.826503 6.346758 6.594530 6.641838 0.962454 0.000000 4.483448 5.386575 5.481472 3.809158 3.951066 7.394272 4.821662 0.984346 1.539757 6.501197 7.199475 0.000000 6.343295 7.503019 6.260918 6.831285 5.283128 8.222555 5.078774 5.390582 5.313743 0.968586 1.519253 5.991615 0.000000 4.365162 3.540042 5.105191 5.480970 3.965610 0.981704 4.429614 7.682882 7.846769 8.825138 8.800745 7.088189 8.058283 0.000000 3.905734 3.047549 4.862082 4.857553 3.557489 1.534874 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0223,1.3679,-1.1956;-2.3761,1.6832,-.884;-1.0226,.4485,-2.2948;-.3866,2.5662,-1.6566;-.3861,.8173,-.0397;-4.373,-.4616,.8016;.2686,.575,3.1344;3.3995,2.9966,-.4498;4.0487,3.1041,.2561;3.9337,-2.9702,.1657;3.4967,-3.8305,.1944;2.5865,3.4503,-.1272;3.4862,-2.4449,.8552;-4.25,-.5868,1.77;-4.3893,.2855,2.1587;.3149,-.3726,3.3687;-.377,-.772,2.804;.1955,-2.1109,-2.0065;.3289,-2.3326,-1.0559;-.1393,-1.199,-2.0196;2.2875,.4811,-.3611;2.7614,1.3384,-.4476;2.6093,-.122,-1.0668;.9798,4.0846,.3073;.4726,3.6735,-.4133;.707,3.5709,1.0927;-.0149,2.2456,2.2542;-.8406,2.6012,2.6067;-.2688,1.7577,1.4343;-4.2715,-.3936,-1.0054;-3.7017,-1.1852,-1.1114;-3.6519,.3522,-1.069;-1.5775,-1.2043,1.4103;-1.2297,-.4646,.8618;-2.5019,-.9613,1.642;.5536,-2.8793,.6319;1.2833,-2.3508,1.0124;-.2462,-2.4789,1.0169;2.9833,-1.564,-2.1001;2.0418,-1.817,-2.1855;3.3228,-2.1139,-1.3634;2.4999,-1.1537,1.8155;2.456,-.4813,1.0986;1.7949,-.8947,2.4494;-2.5639,-2.608,-.9194;-2.2102,-2.2492,-.0824;.574,.6494,-.1952;-1.8,-2.5737,-1.5181; 0.2294441 0.1910612 0.1577102 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.02D-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= 600 600 600 600 600 MxSgAt= 48 MxSgA2= 48. 1 -3.41516740e-01 1.01183276e+00 2.63523343e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.006045834 0.005056998 0.003499372 -0.005982461 0.006597762 -0.005177171 -0.005847433 -0.002937878 0.009513038 0.005802772 -0.007518503 -0.006185088 0.002022716 0.003348215 0.000939162 -0.002017648 -0.000433171 0.000363952 0.001477904 -0.001257992 -0.003821236 0.000205626 -0.002449419 0.000457379 0.003339817 0.001063072 0.000546655 0.001303234 -0.003191603 -0.000227434 -0.002123765 0.000751612 0.002960988 -0.000866542 0.000553344 -0.001960942 0.000082372 0.003713465 -0.003632446 0.000303730 0.002907448 0.000014675 0.001932018 -0.001367549 -0.002479047 0.002374267 0.001929526 0.002284880 -0.003915074 -0.000244034 0.000002976 -0.000670689 -0.002333128 0.002212336 0.000732102 0.001654770 0.000944670 -0.002068494 0.000267553 -0.005796724 0.000777835 -0.000185913 0.000562546 -0.000700484 -0.000357929 0.000653081 0.000696276 -0.000338486 -0.000418115 0.002529051 -0.001301526 -0.001763964 -0.004675866 -0.002185846 0.000725580 -0.000315149 0.002862550 0.000684815 0.003642693 0.000831733 0.000288677 -0.001160873 0.002248740 -0.001933034 -0.003541702 -0.002411965 0.002760633 -0.002010943 0.002921689 -0.000737212 0.000250273 -0.000131384 0.002811306 0.002278391 -0.004633044 -0.002470408 0.000278889 0.001706715 0.002595028 -0.000051771 -0.003145052 -0.001792821 0.000065121 0.000154806 0.000481213 -0.000739468 -0.002094383 0.002786914 0.002665752 0.000176845 -0.000592347 -0.002342056 0.003398205 -0.002095221 0.000221210 -0.002868465 -0.000089589 -0.002116825 0.000749568 -0.000014582 0.001904268 0.000811957 0.001692183 0.001382309 -0.000311646 0.003502987 -0.000391284 -0.001557646 -0.001672241 0.000247140 0.000547336 -0.000431385 -0.002807267 0.001681385 0.000717089 0.003620505 0.001448931 -0.000666720 -0.001711783 -0.000347516 -0.001150438 -0.000124529 -0.003780145 0.001106027 0.009513038 0.002591375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49658556117 -1471.49658623810 -0.000000676929 -1471.49658623563 0.000000002477 -1471.49658624711 -0.000000011481 -1471.49658624733 -0.000000000223 -1471.49658625 5 1.466660375974e+03 -7.692343128728e+03 2.659920074922e+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) PT109732.800S Wed Nov 6 02:18:27 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 1.043305 -0.453608 -0.467217 -0.467011 -1.079075 0.391455 0.308417 -0.749253 0.310300 -0.643812 0.298763 0.421816 0.359629 -0.700023 0.301759 -0.699320 0.399422 -0.708090 0.396878 0.313361 -1.001501 0.502328 0.449859 -0.656092 0.287401 0.379223 -0.723577 0.320376 0.396806 -0.689677 0.382691 0.307479 -0.938004 0.445046 0.470406 -0.731262 0.399201 0.320986 -0.813819 0.401423 0.401926 -0.899782 0.431815 0.458725 -0.678391 0.382006 0.524811 0.291902 -1.00000 -24.64359 -24.64047 -24.63994 -19.12726 -19.12628 -19.12348 -19.12205 -19.12044 -19.11999 -19.11975 -19.11778 -19.11772 -19.11666 -19.11642 -19.11489 -19.11254 -19.11225 -19.10801 -6.85015 -1.19460 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1.10014 1.10439 1.11009 1.11588 1.12130 1.12613 1.13320 1.14723 1.14906 1.15543 1.16812 1.17783 1.18097 1.18291 1.19735 1.20933 1.23359 1.24704 1.25474 1.26324 1.26782 1.27629 1.27996 1.29146 1.29663 1.30879 1.31535 1.31627 1.32061 1.32620 1.32814 1.33903 1.34288 1.34619 1.35302 1.36031 1.36418 1.37006 1.37338 1.38236 1.38307 1.38745 1.39297 1.40293 1.41164 1.41828 1.42302 1.42726 1.43662 1.44250 1.44827 1.45300 1.45773 1.46069 1.46514 1.47415 1.48438 1.48604 1.48942 1.49613 1.50545 1.51562 1.51877 1.52593 1.53602 1.54085 1.54416 1.55419 1.55887 1.57230 1.57918 1.59661 1.60813 1.62102 1.62403 1.63369 1.64791 1.65260 1.66262 1.66770 1.67060 1.67735 1.68781 1.69689 1.69922 1.71206 1.72937 1.73643 1.74025 1.74487 1.75343 1.76491 1.77872 1.78163 1.78778 1.79648 1.80496 1.82519 1.83178 1.83680 1.85216 1.88223 1.90082 1.92041 2.00204 2.03045 2.03626 2.04022 2.04372 2.08630 2.10622 2.13859 2.18760 2.19083 2.21129 2.22148 2.24277 2.26276 2.27211 2.28915 2.30451 2.31148 2.32014 2.34105 2.34650 2.35574 2.36492 2.37883 2.38520 2.40623 2.41967 2.43043 2.43667 2.45321 2.46549 2.48037 2.48190 2.49689 2.54160 2.60877 2.60932 2.61866 2.63672 2.67731 2.68795 2.69428 2.69980 2.70619 2.71168 2.72491 2.73607 2.74619 2.75555 2.76277 2.77162 2.77322 2.78860 2.79704 2.80341 2.81537 2.82302 2.83692 2.85294 2.86933 2.87452 2.89292 2.94862 2.98757 3.07476 3.08243 3.09043 3.09438 3.09745 3.10343 3.10453 3.10923 3.11155 3.11554 3.12155 3.13147 3.13297 3.13379 3.13948 3.14146 3.14390 3.14853 3.15025 3.15859 3.16069 3.16474 3.17026 3.17581 3.18884 3.19334 3.19945 3.21040 3.22504 3.24138 3.26281 3.29911 3.31505 3.31993 3.32561 3.32993 3.33263 3.34684 3.35353 3.35884 3.36467 3.37119 3.37827 3.39075 3.40467 3.57298 3.68877 3.69615 3.70006 3.70790 3.71804 3.72332 3.72827 3.74907 3.76230 3.77130 3.78664 3.79003 3.80836 3.81727 3.82201 3.83026 3.83842 3.84797 3.85791 3.88999 3.90224 3.90898 3.91717 3.92046 3.92701 3.93545 3.94264 3.94761 3.95260 3.95714 3.96264 3.96716 3.97826 3.98511 3.99063 4.00869 4.02294 4.03089 4.10834 4.21740 4.23593 4.39874 4.65257 4.66447 5.01865 5.02273 5.02598 5.03832 5.04257 5.04831 5.05385 5.05788 5.08106 5.09051 5.12395 5.13893 5.14875 5.21337 5.24898 5.34361 5.37122 5.37715 5.39221 5.41380 5.41792 5.43067 5.44796 5.46850 5.47136 5.48479 5.50625 5.51410 5.53917 5.57055 5.64394 5.66793 5.67387 5.67945 5.69422 5.69672 5.70461 5.73022 5.73979 5.74021 5.75608 5.76483 5.77377 5.80754 5.82618 6.35516 6.38633 6.41342 6.43918 6.46077 6.50680 6.53100 6.63777 6.68959 14.59827 49.88561 49.89634 49.89740 49.90577 49.91388 49.92358 49.92592 49.94015 49.94188 49.95102 49.96278 49.97735 49.98506 49.99966 50.01559 66.85040 66.86611 66.87426 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 1.012137 -0.411623 -0.460910 -0.459981 -0.994493 0.395303 0.370218 -0.757175 0.319736 -0.668804 0.302434 0.415725 0.358542 -0.729284 0.312164 -0.738548 0.363376 -0.729849 0.370649 0.343792 -0.977105 0.486629 0.445553 -0.671795 0.298398 0.364303 -0.743222 0.321229 0.395827 -0.711053 0.373982 0.313414 -0.939889 0.444594 0.515324 -0.688208 0.338670 0.328830 -0.823721 0.396502 0.423617 -0.830916 0.430100 0.415347 -0.726359 0.364712 0.498270 0.343558 -1.00000 7.51576370e-02 1.22049959e+00 3.19392204e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1910 3.1022 8.1181 8.6928 -183.1105 -164.7326 -163.8857 -9.7013 -5.9828 13.9035 -12.5342 5.8437 6.6906 -9.7013 -5.9828 13.9035 51.2693 -53.4663 -8.4246 8.4300 122.5472 85.6896 -42.6356 48.3744 51.6021 -14.1549 -5515.9291 -3829.2523 -2356.2539 36.9110 -4.5953 -283.3702 41.6843 -23.0205 62.7533 -1402.0485 -1244.7748 -925.1429 130.4522 29.4925 -23.4657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4965862 7.445E-9 1.018E-5 -7.2993519,-1.711133,9.0104849,7.4009323,-6.0079674,-9.1827254 C01 [X(B1F3H29O15)] 2.2312196 2.2276322 -1.3250357 0.000000076 0.000048641 -0.000019407 0.000015112 -0.000015562 0.000009664 -0.000001996 -0.000014034 0.000006483 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1,-.8317,-1.5657;-1.8786,.0332,-2.3874;-1.9825,-1.476,-.6386;-.5541,-1.8589,-2.4019;-.09,-.0699,-.8996;-3.0209,3.0139,-1.2739;2.1828,2.2401,-.6537;3.1767,-2.9435,-1.4633;4.1138,-2.7329,-1.3687;2.3389,-1.0996,4.2081;1.7872,-.6179,4.837;2.8586,-2.3857,-2.2106;2.5335,-.4509,3.506;-2.4003,3.772,-1.1803;-2.0485,3.9232,-2.0662;2.0989,2.6638,.2228;1.132,2.6692,.372;-1.5657,-1.1745,2.1637;-.9735,-.41,2.3515;-1.586,-1.2601,1.1961;1.6942,-1.6166,.4377;2.2402,-2.1635,-.1706;1.3724,-2.1926,1.1656;2.042,-1.3772,-3.4307;1.1242,-1.5906,-3.1904;2.1472,-.4587,-3.1137;1.9052,1.2171,-2.242;1.5682,1.8323,-2.9055;1.1048,.8133,-1.8285;-3.9681,1.4736,-1.1712;-3.8032,1.3089,-.2182;-3.3267,.9006,-1.6232;-.7146,2.2711,.4191;-.5644,1.4453,-.0952;-1.2278,2.8695,-.1689;.0276,.9952,2.8221;.9519,.7856,2.5808;-.2586,1.6115,2.1247;.6759,-2.8343,2.7116;-.1672,-2.3504,2.5979;1.2151,-2.2608,3.2952;2.6755,.4876,1.8747;2.4085,-.2553,1.2874;2.568,1.2958,1.3258;-3.1981,1.2651,1.5103;-2.3455,1.6664,1.2525;.5149,-.6451,-.3729;-2.946,.3756,1.8077; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2OBF3OH CONF269 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1,-.8317,-1.5657;-1.8786,.0332,-2.3874;-1.9825,-1.476,-.6386;-.5541,-1.8589,-2.4019;-.09,-.0699,-.8996;-3.0209,3.0139,-1.2739;2.1828,2.2401,-.6537;3.1767,-2.9435,-1.4633;4.1138,-2.7329,-1.3687;2.3389,-1.0996,4.2081;1.7872,-.6179,4.837;2.8586,-2.3857,-2.2106;2.5335,-.4509,3.506;-2.4003,3.772,-1.1803;-2.0485,3.9232,-2.0662;2.0989,2.6638,.2228;1.132,2.6692,.372;-1.5657,-1.1745,2.1637;-.9735,-.41,2.3515;-1.586,-1.2601,1.1961;1.6942,-1.6166,.4377;2.2402,-2.1635,-.1706;1.3724,-2.1926,1.1656;2.042,-1.3772,-3.4307;1.1242,-1.5906,-3.1904;2.1472,-.4587,-3.1137;1.9052,1.2171,-2.242;1.5682,1.8323,-2.9055;1.1048,.8133,-1.8285;-3.9681,1.4736,-1.1712;-3.8032,1.3089,-.2182;-3.3267,.9006,-1.6232;-.7146,2.2711,.4191;-.5644,1.4453,-.0952;-1.2278,2.8695,-.1689;.0276,.9952,2.8221;.9519,.7856,2.5808;-.2586,1.6115,2.1247;.6759,-2.8343,2.7116;-.1672,-2.3504,2.5979;1.2151,-2.2608,3.2952;2.6755,.4876,1.8747;2.4085,-.2553,1.2874;2.568,1.2958,1.3258;-3.1981,1.2651,1.5103;-2.3455,1.6664,1.2525;.5149,-.6451,-.3729;-2.946,.3756,1.8077; Optimization 14H2OBF3OH CONF269 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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/water/CONF269/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 12 13 14 14 16 16 17 18 18 18 19 21 21 21 21 23 24 24 26 27 27 30 30 31 33 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 29 34 47 14 30 16 9 12 22 11 13 41 24 42 15 35 17 44 33 19 20 40 36 22 23 43 47 39 25 26 27 28 29 31 32 45 34 35 46 37 38 42 40 41 43 44 46 48 1.4246 1.433 1.4327 1.4297 1.7523 1.7798 0.987 0.9842 1.8111 0.9772 0.965 0.9853 1.7768 0.9654 0.9755 1.856 1.7812 1.8874 0.9651 1.7923 0.9784 1.8188 1.8896 0.9851 0.9716 1.8781 1.7884 0.9834 0.9825 1.7565 1.7296 1.813 0.9724 0.9774 1.9044 0.9657 0.9873 0.9811 0.9716 1.8319 0.9844 0.9835 1.9287 0.978 0.9737 1.8863 0.9786 0.98 0.9839 0.9828 0.9769 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 29 29 34 9 9 12 11 11 13 10 6 6 15 7 7 17 19 19 20 22 22 22 23 23 43 12 12 25 26 26 28 6 6 31 17 17 17 34 34 35 19 19 37 23 23 40 13 13 13 37 37 43 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 13 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 29 34 47 34 47 47 12 22 22 13 41 41 42 15 35 35 17 44 44 20 40 40 23 43 47 43 47 47 25 26 26 28 29 29 31 32 32 34 35 46 35 46 46 37 38 38 40 41 41 37 43 44 43 44 44 46 48 48 108.0342 107.8722 109.3496 106.85 111.9122 112.6338 120.212 118.4181 111.7786 89.5539 99.1335 114.7309 105.3296 110.1614 97.6426 104.543 106.6527 100.5359 165.4109 105.2614 94.4894 111.0028 102.9422 101.29 99.5893 105.7176 89.6627 100.9897 108.3075 120.2961 113.641 103.2471 116.9456 93.9361 97.9978 105.1048 103.1595 106.8855 86.2679 105.3839 96.3156 97.4627 103.9987 90.8375 111.5205 154.5758 106.1212 95.2664 90.4508 107.1976 98.2941 103.6964 93.2613 95.1232 104.7044 71.7157 96.8974 152.0477 95.4346 88.8083 104.9419 91.6907 113.3608 103.3228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 5 14 8 16 18 8 21 24 5 30 5 14 36 18 10 21 16 33 5 6 12 17 19 22 23 26 29 31 34 35 37 40 41 43 44 46 47 6 12 17 19 22 23 26 29 31 34 35 37 40 41 43 44 46 47 30 24 33 36 21 39 27 27 45 33 33 42 39 39 42 42 45 21 30 24 33 36 21 39 27 27 45 33 33 42 39 39 42 42 45 21 1 3 8 1 4 3 1 6 1 6 1 1 4 6 6 1 1 7 1 3 8 1 4 3 1 6 1 6 1 1 4 6 6 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1725 166.0155 184.3487 174.2879 177.6887 164.1926 189.5495 177.3901 187.6273 175.0124 174.1153 172.9291 176.7435 176.8067 170.6064 169.6749 176.5944 169.5507 180.4074 183.7131 177.8142 187.372 195.1623 178.2928 173.2341 167.6381 181.2977 189.056 174.2773 169.772 173.513 170.2766 182.8862 184.6991 184.5024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 2 3 3 3 4 4 4 1 1 1 29 29 29 34 34 34 1 1 34 34 47 47 1 1 1 29 29 29 47 47 47 9 9 9 12 12 12 9 9 22 22 11 11 13 13 15 15 35 35 11 41 10 10 10 6 6 6 15 15 15 7 7 7 44 44 44 7 7 7 17 17 17 20 20 40 40 19 19 20 20 22 22 43 43 47 47 22 22 22 23 23 23 47 47 47 12 12 25 25 6 6 32 32 17 17 34 34 35 35 19 19 19 38 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 33 33 33 33 33 33 33 33 33 21 21 21 21 21 21 24 24 24 24 39 39 39 39 30 30 30 30 13 13 42 42 42 33 33 33 33 33 33 33 33 33 33 33 33 42 42 42 42 42 42 36 36 36 36 39 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 27 27 27 27 45 45 45 45 45 45 45 45 45 45 42 42 42 42 42 42 29 34 47 29 34 47 29 34 47 22 23 43 22 23 43 22 23 43 26 28 26 28 26 28 17 35 46 17 35 46 17 35 46 23 43 47 23 43 47 25 26 25 26 23 40 23 40 31 32 31 32 42 42 37 43 44 17 34 46 17 34 46 34 35 46 34 35 46 13 37 43 13 37 43 37 38 37 38 23 41 23 41 40 41 40 41 40 41 13 37 44 13 37 44 13 37 44 28 29 28 29 46 48 46 48 31 48 31 48 31 48 13 43 44 13 43 44 -60.1466 47.602 -175.6429 -179.8113 -72.0627 64.6924 59.776 167.5245 -55.7204 66.5296 -61.2576 -168.5851 -59.7718 172.441 65.1135 -152.0836 80.1292 -27.1983 -49.8909 56.1043 -174.9944 -68.9992 70.0767 176.0719 -163.1008 -51.279 42.046 -37.9894 73.8325 167.1575 61.4129 173.2347 -93.4403 -105.6776 16.7382 122.3129 146.1481 -91.4362 14.1386 -166.7172 -61.6491 -53.9353 51.1328 128.8844 35.3738 20.4885 -73.0221 153.4113 48.9838 42.0903 -62.3372 -118.1334 -7.684 79.63 -13.8388 127.6095 150.0584 51.372 -42.6889 42.8708 -55.8155 -149.8764 32.3667 -73.4259 126.1101 -69.5965 -175.3892 24.1469 -153.1012 -120.557 -25.9607 -48.6091 -16.0649 78.5314 -67.4041 40.3917 34.3341 142.1299 -69.6138 24.805 35.7868 130.2056 -140.2048 115.0773 91.3167 -13.4011 -5.1701 -109.888 -109.3228 179.0073 90.431 11.0333 -60.6365 -149.2129 129.2099 57.54 -31.0363 173.1051 -83.5751 -87.8489 15.4709 -34.6226 -138.2186 62.6895 -40.9065 -162.2055 -49.281 -65.0821 47.8424 41.0275 153.952 -82.0656 13.8226 118.5453 176.5172 -87.5946 17.1281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00061 0.00093 0.00105 0.00129 0.00147 0.00158 0.00189 0.00208 0.00231 0.00243 0.00244 0.00256 0.00276 0.00331 0.00355 0.00378 0.00396 0.00410 0.00441 0.00482 0.00498 0.00535 0.00545 0.00606 0.00608 0.00632 0.00668 0.00692 0.00704 0.00751 0.00763 0.00797 0.00814 0.00861 0.00869 0.00878 0.00911 0.00936 0.00966 0.01003 0.01011 0.01032 0.01051 0.01070 0.01106 0.01133 0.01180 0.01206 0.01282 0.01299 0.01329 0.01344 0.01355 0.01397 0.01424 0.01503 0.01561 0.01611 0.01682 0.01714 0.01758 0.01802 0.01820 0.01839 0.01922 0.02007 0.02056 0.02071 0.02130 0.02285 0.02316 0.02378 0.02412 0.02679 0.02764 0.03080 0.03284 0.03303 0.03771 0.04262 0.04649 0.04786 0.05115 0.05317 0.05537 0.05837 0.06294 0.06428 0.06650 0.06706 0.06978 0.07206 0.07446 0.07814 0.08504 0.09080 0.12046 0.14231 0.16910 0.18652 0.19397 0.21626 0.25722 0.28449 0.30289 0.34894 0.37252 0.39887 0.41934 0.43090 0.43340 0.43508 0.43932 0.44365 0.44566 0.45040 0.45640 0.45753 0.45924 0.46144 0.46386 0.46932 0.47362 0.47423 0.47645 0.47952 0.48701 0.48877 0.48984 0.49069 0.49566 0.52505 0.52614 0.52649 0.52694 0.54369 0.62868 Angle between quadratic step and forces= 79.96 degrees. 1 2 3 0.00153812 0.00000528 0.00000000 0.00000663 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.69202 2.70802 2.70737 2.70175 3.31139 3.36336 1.86517 1.85983 3.42256 1.84663 1.82365 1.86189 3.35761 1.82437 1.84338 3.50728 3.36595 3.56659 1.82381 3.38691 1.84891 3.43700 3.57080 1.86161 1.83600 3.54913 3.37950 1.85839 1.85662 3.31932 3.26855 3.42603 1.83758 1.84696 3.59873 1.82482 1.86567 1.85401 1.83610 3.46170 1.86017 1.85858 3.64478 1.84820 1.84005 3.56456 1.84937 1.85184 1.85927 1.85728 1.84616 1.83533 1.88555 1.88272 1.90851 1.86488 1.95324 1.96583 2.09809 2.06679 1.95090 1.56301 1.73021 2.00243 1.83835 1.92268 1.70418 1.82462 1.86144 1.75468 2.88697 1.83716 1.64915 1.93736 1.79668 1.76784 1.73816 1.84512 1.56491 1.76260 1.89032 2.09956 1.98341 1.80200 2.04109 1.63949 1.71038 1.83442 1.80047 1.86550 1.50566 1.83930 1.68102 1.70104 1.81512 1.58541 1.94640 2.69786 1.85216 1.66271 1.57867 1.87095 1.71555 1.80984 1.62772 1.66021 1.82744 1.25167 1.69118 2.65373 1.66565 1.55000 1.83158 1.60030 1.97852 1.80332 3.01798 2.98752 2.89752 3.21749 3.04190 3.10125 2.86570 3.30826 3.09604 3.27471 3.05454 3.03889 3.01818 3.08476 3.08586 2.97764 2.96139 3.08215 2.95922 3.14870 3.20640 3.10344 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0.70483 0.59928 2.48068 -1.21533 0.43238 0.62439 2.27209 -2.44743 2.00789 1.59269 -0.23518 -0.09020 -1.91807 -1.90738 3.12433 1.57840 0.19352 -1.05795 -2.60388 2.25561 1.00414 -0.54179 3.02116 -1.45886 -1.53284 0.27033 -0.60482 -2.41301 1.09284 -0.71535 -2.83124 -0.86226 -1.13594 0.83303 0.71604 2.68502 -1.43229 0.24175 2.06947 3.08071 -1.52844 0.29928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.012384 0.001538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.273562e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2094.3112891906 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) -0.0595872296 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424555 0.000000 1.433021 2.312334 0.000000 1.432680 2.309682 2.301380 0.000000 1.429703 2.328743 2.372079 2.381840 0.000000 4.308501 3.380697 4.652019 5.576893 4.270763 0.000000 4.587372 4.936643 5.582064 5.229582 3.249946 5.297302 0.000000 4.770834 5.938935 5.426913 3.997037 4.387221 8.598671 5.339805 0.000000 5.553068 6.678091 6.267129 4.860034 4.998382 9.161742 5.382449 0.965036 0.000000 6.725621 7.910125 6.504326 7.255200 5.748722 8.700564 5.900409 6.022193 6.076034 0.000000 7.026808 8.127323 6.702919 7.708694 6.060727 8.581978 6.202636 6.858126 6.956815 0.965415 0.000000 4.301263 5.321900 5.170509 3.458332 3.971909 8.037444 4.927328 0.985269 1.550738 6.566793 7.344471 0.000000 6.250533 7.377839 6.214716 6.813156 5.141690 8.105765 4.966664 5.596510 5.609567 0.975477 1.535101 6.043827 0.000000 4.799309 3.963334 5.292467 6.050501 4.491812 0.984178 4.860970 8.733991 9.207769 8.673369 8.544849 8.163024 8.008577 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6.826625 4.037806 2.751821 3.219219 3.859883 4.512227 2.993385 3.387872 6.958466 7.139131 4.304802 4.322977 3.715064 3.497897 3.385600 0.000000 3.857008 5.167528 4.303746 3.588777 3.216266 7.463288 4.430373 1.776771 2.295685 4.507117 5.260230 2.143199 4.066449 7.601558 7.683371 4.845303 4.987677 4.572905 4.445572 4.162148 0.983415 0.000000 3.927423 5.305321 3.876033 4.068164 3.302944 7.235948 4.859568 3.275850 3.772277 3.374198 4.016313 3.693870 3.139884 7.437264 7.716883 5.000069 4.931949 3.265717 3.175983 3.102006 0.982479 1.593536 0.000000 3.694305 4.295174 4.899193 2.833715 3.558292 7.040312 4.562489 2.758914 3.222104 7.649570 8.306418 1.781184 7.015494 7.163316 6.832930 5.448036 5.626896 6.659860 6.592633 5.880781 3.891352 3.359447 4.715878 0.000000 2.857021 3.506866 4.021979 1.873582 3.005787 6.485018 4.714760 3.004334 3.682480 7.513531 8.113219 2.144800 6.937281 6.724588 6.460032 5.540691 5.553006 6.006217 6.042076 5.166792 3.672634 3.269954 4.404392 0.972408 0.000000 3.616619 4.120260 4.920965 3.124797 3.171613 6.492524 3.651876 3.155663 3.476266 7.352273 7.960468 2.243917 6.630962 6.505172 6.156532 4.569969 4.792130 6.492246 6.293663 5.757964 3.762764 3.402505 4.681842 0.977371 1.527603 0.000000 3.699454 3.967339 4.993795 3.941498 2.727527 5.332190 1.909482 4.419677 4.608950 6.867141 7.313870 3.726900 6.017945 5.117900 4.794432 2.864567 3.088596 6.097258 5.659901 5.490507 3.905703 3.978792 4.849863 2.856924 3.064659 1.904365 0.000000 4.001387 3.922412 5.356446 4.287523 3.223660 5.011743 2.369508 5.241787 5.448234 7.732601 8.123926 4.465421 6.874038 4.742134 4.261091 3.280189 3.410688 6.675244 6.254969 6.027903 4.804984 4.888549 5.728212 3.286557 3.463291 2.372208 0.965652 0.000000 2.763324 3.133851 4.023461 3.197099 1.752310 4.708571 2.139615 4.305896 4.673497 6.451578 6.851532 3.668214 5.665398 4.632439 4.435203 2.936084 2.878754 5.198121 4.825814 4.548399 3.374572 3.591575 4.251133 2.871223 2.762918 2.087234 0.987270 1.553387 0.000000 3.700841 2.814284 3.595404 4.927103 4.182781 1.811142 6.220043 8.405103 9.113214 8.679653 8.578832 7.910638 8.237180 2.782209 3.238288 6.337897 5.460947 4.889302 4.992546 4.330338 6.648304 7.264455 6.886395 7.025249 6.276804 6.701105 5.975681 5.812676 5.157715 0.000000 3.702024 3.168108 3.353710 5.035909 4.019040 2.152610 6.073632 8.267577 8.963133 7.944671 7.779443 7.873897 7.557798 2.993481 3.650900 6.071699 5.153148 4.104450 4.191095 3.676374 6.261787 6.970035 6.400105 7.190374 6.443596 6.849524 6.057260 6.028891 5.189091 0.981100 0.000000 2.821795 1.852980 2.902589 3.988623 3.455670 2.163654 5.752284 7.556337 8.284206 8.372818 8.378094 7.028696 7.904291 3.049470 3.311521 5.996193 5.195074 4.663450 4.801478 3.955687 5.982768 6.518353 6.279087 6.105623 5.335998 5.833825 5.277915 5.145134 4.437077 0.971622 1.538763 0.000000 3.703369 3.773494 4.094772 5.004085 2.758427 2.955850 3.089775 6.773342 7.179766 5.919564 5.841458 6.431802 5.242914 2.766354 3.268923 2.847562 1.889585 3.954703 3.315025 3.719202 4.573459 5.361284 4.983641 5.977434 5.596577 5.303057 3.880171 4.056682 3.238332 3.708166 3.297210 3.587825 0.000000 2.762926 2.995837 3.292498 4.029760 1.779815 3.143875 2.913872 5.927048 6.400352 5.781345 5.840684 5.555897 5.114828 3.156200 3.496784 2.946036 2.143332 3.601184 3.097763 3.167120 3.841948 4.571053 4.309869 5.087763 4.652725 4.482127 3.280198 3.549005 2.487925 3.569850 3.244009 3.203417 0.984362 0.000000 3.958057 3.659217 4.435559 5.272435 3.235492 2.111160 3.501901 7.407245 7.833206 6.901669 6.805235 6.963058 6.219134 1.792276 2.320269 3.356028 2.429260 4.680712 4.143981 4.364131 5.388074 6.112102 5.845223 6.274204 5.878231 5.580299 4.104162 4.047507 3.524626 3.234585 3.011792 3.224455 0.983516 1.572869 0.000000 4.884833 5.630057 4.703609 5.981207 3.872836 5.490494 4.275025 6.617823 6.939615 3.413377 3.123780 6.691215 2.972970 5.442861 6.064580 3.718938 3.166174 2.771233 1.788353 3.214689 3.909534 4.881462 3.835899 6.984519 6.636138 6.468416 5.405488 5.989960 4.777190 5.669312 4.900700 5.569679 2.820104 3.010614 3.746356 0.000000 4.900892 5.767150 4.908133 5.838531 3.732290 5.967157 3.754019 5.933855 6.162397 2.850541 2.785306 6.053831 2.210511 5.856802 6.359402 3.225378 2.908435 3.217784 2.277941 3.541644 3.303645 4.233931 3.323937 6.481008 6.243510 5.950123 4.934940 5.619142 4.412022 6.225541 5.542485 5.999454 3.107524 3.145693 4.081023 0.978025 0.000000 4.505042 5.047127 4.487744 5.711466 3.464268 4.598579 3.751703 6.739706 7.084855 4.293905 4.063519 6.669966 3.735996 4.491947 5.109924 3.206627 2.474753 3.077554 2.156089 3.296990 4.132781 5.075654 4.248595 6.714698 6.357258 6.124899 4.889311 5.356193 4.257175 4.964051 4.259621 4.895401 1.884638 2.246992 2.789699 0.973715 1.534805 0.000000 5.045709 6.383336 4.487238 5.349030 4.611819 7.984421 6.272602 4.867883 5.336495 2.830967 3.265726 5.403035 3.124486 8.261534 8.712841 6.200602 5.997470 2.842504 2.954165 3.144961 2.773176 3.347217 1.812978 6.458878 6.048213 6.460854 6.516314 7.356995 5.839673 7.429706 6.768390 6.982889 5.766574 5.266057 6.667428 3.885542 3.632703 4.580654 0.000000 4.529062 5.784782 3.812472 5.038832 4.176013 7.204876 6.096572 5.294083 5.848650 3.230711 3.440151 5.681340 3.424368 7.532996 8.040654 5.993163 5.642566 1.878118 2.115658 2.273098 2.944468 3.673513 2.108675 6.493984 5.979073 6.446544 6.359723 7.127028 5.587532 6.578499 5.877192 6.194357 5.138565 4.671003 6.002328 3.358762 3.329689 3.991072 0.978645 0.000000 5.570496 6.864768 5.129841 5.979043 4.909132 8.163487 6.065354 5.192098 5.511550 1.855970 2.324562 5.747169 2.249060 8.336449 8.811257 5.871266 5.732058 3.192718 3.017590 3.640598 2.968172 3.615506 2.136469 6.833914 6.520748 6.722415 6.575101 7.438235 5.976219 7.794899 7.090117 7.403632 5.703805 5.328873 6.654926 3.497928 3.140048 4.305397 0.979953 1.550779 0.000000 5.275477 6.253866 5.645267 5.850246 3.956665 6.981708 3.115580 4.813110 4.791625 2.842026 3.284298 4.997835 1.887360 6.773797 7.046312 2.792254 3.065892 4.564406 3.787877 4.655694 2.730446 3.376484 3.063344 5.659120 5.690302 5.104742 4.251117 5.087693 4.035715 7.374762 6.857698 6.959337 4.097814 3.910832 5.008542 2.857720 1.886285 3.151954 3.966581 4.081413 3.421143 0.000000 4.558653 5.653799 4.947727 4.995918 3.325577 6.835565 3.169475 3.922177 4.012679 3.041081 3.621800 4.120304 2.230732 6.740381 6.969283 3.122446 3.319565 4.172159 3.548780 4.119950 1.756508 2.407331 2.200339 4.863459 4.845855 4.413520 3.857080 4.758609 3.542650 7.049415 6.580108 6.534511 4.109690 3.693420 5.010720 3.096359 2.208539 3.361420 3.417847 3.569454 3.078585 0.983886 0.000000 5.132353 5.929075 5.678814 5.796176 3.725928 6.398909 2.226833 5.110949 5.087269 3.754661 4.074323 5.113106 2.793776 6.090715 6.302522 1.818785 2.204113 4.887921 4.062488 4.879085 3.167677 3.783277 3.691042 5.481436 5.550802 4.792154 3.629680 4.380849 3.510534 6.999121 6.555644 6.603093 3.542417 3.442922 4.372529 2.963565 2.108771 2.954281 4.749521 4.732228 4.284619 0.982830 1.559693 0.000000 4.273209 4.295421 3.689096 5.661809 4.153262 3.292615 5.881116 8.197192 8.816815 6.597603 6.282187 7.991017 6.307070 3.763007 4.601996 5.627814 4.692195 3.007199 2.909074 3.012376 5.778372 6.644939 5.741393 7.671633 6.995255 7.274998 6.334493 6.522156 5.465007 2.797627 1.831855 3.157258 2.893174 3.089746 3.045638 3.492700 4.312608 3.022876 5.766789 4.841651 5.924059 5.936034 5.813326 5.769140 0.000000 3.966586 4.016723 3.685500 5.384414 3.568330 2.941876 4.946528 7.689100 8.242965 6.191084 5.928366 7.449452 5.776322 3.217952 4.024345 4.669885 3.724737 3.083631 2.720602 3.023982 5.268881 6.141751 5.359246 7.102529 6.510429 6.615466 5.521039 5.712572 4.703673 2.923079 2.101359 3.133529 1.928737 2.244442 2.171907 2.923305 3.662380 2.262424 5.613690 4.763387 5.680955 5.194895 5.127760 4.927996 0.976944 0.000000 2.016268 3.201057 2.645356 2.594800 0.987003 5.167345 3.344417 3.682037 4.278144 4.951651 5.363084 3.449567 4.377023 5.353621 5.505269 3.716541 3.452548 3.323151 3.113361 2.693297 1.729644 2.307154 2.344573 3.495457 3.033692 3.195532 2.982297 3.696111 2.143325 5.022304 4.742118 4.325559 3.262343 2.368915 3.928248 3.624362 3.310870 3.453723 3.785830 3.492713 4.068886 3.317038 2.548350 3.296665 4.580568 4.020773 0.000000 4.030485 4.342244 3.215760 5.332460 3.960294 4.057373 5.986588 7.694414 8.342196 5.989012 5.706740 7.580479 5.795903 4.556467 5.328984 5.761827 4.894028 2.105854 2.191753 2.213394 5.232326 6.103803 5.065162 7.442639 6.738900 7.131414 6.375109 6.686850 5.460955 3.335266 2.389533 3.491649 3.240384 3.230678 3.616455 3.202394 3.994928 2.974835 4.923231 3.972085 5.145687 5.623002 5.416531 5.610979 0.971215 1.528059 4.215963 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0223,1.3679,-1.1956;-2.3761,1.6832,-.884;-1.0226,.4485,-2.2948;-.3866,2.5662,-1.6566;-.3861,.8173,-.0397;-4.373,-.4616,.8016;.2686,.575,3.1344;3.3995,2.9966,-.4498;4.0487,3.1041,.2561;3.9337,-2.9702,.1657;3.4967,-3.8305,.1944;2.5865,3.4503,-.1272;3.4862,-2.4449,.8552;-4.25,-.5868,1.77;-4.3893,.2855,2.1587;.3149,-.3726,3.3687;-.377,-.772,2.804;.1955,-2.1109,-2.0065;.3289,-2.3326,-1.0559;-.1393,-1.199,-2.0196;2.2875,.4811,-.3611;2.7614,1.3384,-.4476;2.6093,-.122,-1.0668;.9798,4.0846,.3073;.4726,3.6735,-.4133;.707,3.5709,1.0927;-.0149,2.2456,2.2542;-.8406,2.6012,2.6067;-.2688,1.7577,1.4343;-4.2715,-.3936,-1.0054;-3.7017,-1.1852,-1.1114;-3.6519,.3522,-1.069;-1.5775,-1.2043,1.4103;-1.2297,-.4646,.8618;-2.5019,-.9613,1.642;.5536,-2.8793,.6319;1.2833,-2.3508,1.0124;-.2462,-2.4789,1.0169;2.9833,-1.564,-2.1001;2.0418,-1.817,-2.1855;3.3228,-2.1139,-1.3634;2.4999,-1.1537,1.8155;2.456,-.4813,1.0986;1.7949,-.8947,2.4494;-2.5639,-2.608,-.9194;-2.2102,-2.2492,-.0824;.574,.6494,-.1952;-1.8,-2.5737,-1.5181; 0.2294441 0.1910612 0.1577102 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.02D-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= 600 600 600 600 600 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49658624730 -1471.49658625 1 1.466660350236e+03 -7.692343148614e+03 2.659920120547e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 7.34D+01 9.54D-01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 2.89D+00 1.30D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.39D-02 1.43D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.15D-04 5.84D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 1.99D-07 2.94D-05. 90 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 2.97D-10 1.04D-06. 10 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.67D-13 3.21D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.50D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 823 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.207 -1.063 187.687 -1.906 2.173 186.865 178.487 -0.790 174.894 -2.116 2.682 174.816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31907.300S Wed Nov 6 03:25:09 2024 -24.64359 -24.64048 -24.63994 -19.12726 -19.12628 -19.12348 -19.12205 -19.12044 -19.11999 -19.11975 -19.11778 -19.11772 -19.11666 -19.11642 -19.11489 -19.11254 -19.11225 -19.10801 -6.85015 -1.19460 -1.15280 -1.14930 -1.02651 -1.02147 -1.01981 -1.01556 -1.01307 -1.01151 -1.00870 -1.00677 -1.00485 -1.00106 -0.99952 -0.99621 -0.99337 -0.98743 -0.98596 -0.57337 -0.54281 -0.54158 -0.54019 -0.53706 -0.53513 -0.53246 -0.52973 -0.52744 -0.52594 -0.52362 -0.52161 -0.51848 -0.51778 -0.51461 -0.51221 -0.49522 -0.48996 -0.44432 -0.43003 -0.42540 -0.42371 -0.41882 -0.41279 -0.41108 -0.40741 -0.40540 -0.40342 -0.40081 -0.39865 -0.39385 -0.39172 -0.39004 -0.38642 -0.38098 -0.37625 -0.37428 -0.36803 -0.35209 -0.32622 -0.32510 -0.32463 -0.32279 -0.32214 -0.32096 -0.32005 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49.94015 49.94188 49.95102 49.96278 49.97735 49.98506 49.99966 50.01559 66.85040 66.86611 66.87426 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 1.012136 -0.411622 -0.460910 -0.459982 -0.994492 0.395302 0.370218 -0.757175 0.319735 -0.668805 0.302435 0.415725 0.358543 -0.729283 0.312163 -0.738548 0.363376 -0.729849 0.370649 0.343792 -0.977105 0.486629 0.445554 -0.671795 0.298398 0.364303 -0.743222 0.321229 0.395827 -0.711052 0.373981 0.313414 -0.939890 0.444594 0.515324 -0.688208 0.338670 0.328830 -0.823721 0.396502 0.423617 -0.830916 0.430100 0.415347 -0.726358 0.364712 0.498269 0.343557 -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 1.012136 -0.411622 -0.460910 -0.459982 -0.496222 -0.021715 -0.007827 -0.021817 -0.004954 -0.015407 -0.044923 -0.009094 -0.026166 -0.023657 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF269/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF269 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2094.3112891906 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) -0.0595872296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424555 0.000000 1.433021 2.312334 0.000000 1.432680 2.309682 2.301380 0.000000 1.429703 2.328743 2.372079 2.381840 0.000000 4.308501 3.380697 4.652019 5.576893 4.270763 0.000000 4.587372 4.936643 5.582064 5.229582 3.249946 5.297302 0.000000 4.770834 5.938935 5.426913 3.997037 4.387221 8.598671 5.339805 0.000000 5.553068 6.678091 6.267129 4.860034 4.998382 9.161742 5.382449 0.965036 0.000000 6.725621 7.910125 6.504326 7.255200 5.748722 8.700564 5.900409 6.022193 6.076034 0.000000 7.026808 8.127323 6.702919 7.708694 6.060727 8.581978 6.202636 6.858126 6.956815 0.965415 0.000000 4.301263 5.321900 5.170509 3.458332 3.971909 8.037444 4.927328 0.985269 1.550738 6.566793 7.344471 0.000000 6.250533 7.377839 6.214716 6.813156 5.141690 8.105765 4.966664 5.596510 5.609567 0.975477 1.535101 6.043827 0.000000 4.799309 3.963334 5.292467 6.050501 4.491812 0.984178 4.860970 8.733991 9.207769 8.673369 8.544849 8.163024 8.008577 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6.826625 4.037806 2.751821 3.219219 3.859883 4.512227 2.993385 3.387872 6.958466 7.139131 4.304802 4.322977 3.715064 3.497897 3.385600 0.000000 3.857008 5.167528 4.303746 3.588777 3.216266 7.463288 4.430373 1.776771 2.295685 4.507117 5.260230 2.143199 4.066449 7.601558 7.683371 4.845303 4.987677 4.572905 4.445572 4.162148 0.983415 0.000000 3.927423 5.305321 3.876033 4.068164 3.302944 7.235948 4.859568 3.275850 3.772277 3.374198 4.016313 3.693870 3.139884 7.437264 7.716883 5.000069 4.931949 3.265717 3.175983 3.102006 0.982479 1.593536 0.000000 3.694305 4.295174 4.899193 2.833715 3.558292 7.040312 4.562489 2.758914 3.222104 7.649570 8.306418 1.781184 7.015494 7.163316 6.832930 5.448036 5.626896 6.659860 6.592633 5.880781 3.891352 3.359447 4.715878 0.000000 2.857021 3.506866 4.021979 1.873582 3.005787 6.485018 4.714760 3.004334 3.682480 7.513531 8.113219 2.144800 6.937281 6.724588 6.460032 5.540691 5.553006 6.006217 6.042076 5.166792 3.672634 3.269954 4.404392 0.972408 0.000000 3.616619 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3.595404 4.927103 4.182781 1.811142 6.220043 8.405103 9.113214 8.679653 8.578832 7.910638 8.237180 2.782209 3.238288 6.337897 5.460947 4.889302 4.992546 4.330338 6.648304 7.264455 6.886395 7.025249 6.276804 6.701105 5.975681 5.812676 5.157715 0.000000 3.702024 3.168108 3.353710 5.035909 4.019040 2.152610 6.073632 8.267577 8.963133 7.944671 7.779443 7.873897 7.557798 2.993481 3.650900 6.071699 5.153148 4.104450 4.191095 3.676374 6.261787 6.970035 6.400105 7.190374 6.443596 6.849524 6.057260 6.028891 5.189091 0.981100 0.000000 2.821795 1.852980 2.902589 3.988623 3.455670 2.163654 5.752284 7.556337 8.284206 8.372818 8.378094 7.028696 7.904291 3.049470 3.311521 5.996193 5.195074 4.663450 4.801478 3.955687 5.982768 6.518353 6.279087 6.105623 5.335998 5.833825 5.277915 5.145134 4.437077 0.971622 1.538763 0.000000 3.703369 3.773494 4.094772 5.004085 2.758427 2.955850 3.089775 6.773342 7.179766 5.919564 5.841458 6.431802 5.242914 2.766354 3.268923 2.847562 1.889585 3.954703 3.315025 3.719202 4.573459 5.361284 4.983641 5.977434 5.596577 5.303057 3.880171 4.056682 3.238332 3.708166 3.297210 3.587825 0.000000 2.762926 2.995837 3.292498 4.029760 1.779815 3.143875 2.913872 5.927048 6.400352 5.781345 5.840684 5.555897 5.114828 3.156200 3.496784 2.946036 2.143332 3.601184 3.097763 3.167120 3.841948 4.571053 4.309869 5.087763 4.652725 4.482127 3.280198 3.549005 2.487925 3.569850 3.244009 3.203417 0.984362 0.000000 3.958057 3.659217 4.435559 5.272435 3.235492 2.111160 3.501901 7.407245 7.833206 6.901669 6.805235 6.963058 6.219134 1.792276 2.320269 3.356028 2.429260 4.680712 4.143981 4.364131 5.388074 6.112102 5.845223 6.274204 5.878231 5.580299 4.104162 4.047507 3.524626 3.234585 3.011792 3.224455 0.983516 1.572869 0.000000 4.884833 5.630057 4.703609 5.981207 3.872836 5.490494 4.275025 6.617823 6.939615 3.413377 3.123780 6.691215 2.972970 5.442861 6.064580 3.718938 3.166174 2.771233 1.788353 3.214689 3.909534 4.881462 3.835899 6.984519 6.636138 6.468416 5.405488 5.989960 4.777190 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7.429706 6.768390 6.982889 5.766574 5.266057 6.667428 3.885542 3.632703 4.580654 0.000000 4.529062 5.784782 3.812472 5.038832 4.176013 7.204876 6.096572 5.294083 5.848650 3.230711 3.440151 5.681340 3.424368 7.532996 8.040654 5.993163 5.642566 1.878118 2.115658 2.273098 2.944468 3.673513 2.108675 6.493984 5.979073 6.446544 6.359723 7.127028 5.587532 6.578499 5.877192 6.194357 5.138565 4.671003 6.002328 3.358762 3.329689 3.991072 0.978645 0.000000 5.570496 6.864768 5.129841 5.979043 4.909132 8.163487 6.065354 5.192098 5.511550 1.855970 2.324562 5.747169 2.249060 8.336449 8.811257 5.871266 5.732058 3.192718 3.017590 3.640598 2.968172 3.615506 2.136469 6.833914 6.520748 6.722415 6.575101 7.438235 5.976219 7.794899 7.090117 7.403632 5.703805 5.328873 6.654926 3.497928 3.140048 4.305397 0.979953 1.550779 0.000000 5.275477 6.253866 5.645267 5.850246 3.956665 6.981708 3.115580 4.813110 4.791625 2.842026 3.284298 4.997835 1.887360 6.773797 7.046312 2.792254 3.065892 4.564406 3.787877 4.655694 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3.689096 5.661809 4.153262 3.292615 5.881116 8.197192 8.816815 6.597603 6.282187 7.991017 6.307070 3.763007 4.601996 5.627814 4.692195 3.007199 2.909074 3.012376 5.778372 6.644939 5.741393 7.671633 6.995255 7.274998 6.334493 6.522156 5.465007 2.797627 1.831855 3.157258 2.893174 3.089746 3.045638 3.492700 4.312608 3.022876 5.766789 4.841651 5.924059 5.936034 5.813326 5.769140 0.000000 3.966586 4.016723 3.685500 5.384414 3.568330 2.941876 4.946528 7.689100 8.242965 6.191084 5.928366 7.449452 5.776322 3.217952 4.024345 4.669885 3.724737 3.083631 2.720602 3.023982 5.268881 6.141751 5.359246 7.102529 6.510429 6.615466 5.521039 5.712572 4.703673 2.923079 2.101359 3.133529 1.928737 2.244442 2.171907 2.923305 3.662380 2.262424 5.613690 4.763387 5.680955 5.194895 5.127760 4.927996 0.976944 0.000000 2.016268 3.201057 2.645356 2.594800 0.987003 5.167345 3.344417 3.682037 4.278144 4.951651 5.363084 3.449567 4.377023 5.353621 5.505269 3.716541 3.452548 3.323151 3.113361 2.693297 1.729644 2.307154 2.344573 3.495457 3.033692 3.195532 2.982297 3.696111 2.143325 5.022304 4.742118 4.325559 3.262343 2.368915 3.928248 3.624362 3.310870 3.453723 3.785830 3.492713 4.068886 3.317038 2.548350 3.296665 4.580568 4.020773 0.000000 4.030485 4.342244 3.215760 5.332460 3.960294 4.057373 5.986588 7.694414 8.342196 5.989012 5.706740 7.580479 5.795903 4.556467 5.328984 5.761827 4.894028 2.105854 2.191753 2.213394 5.232326 6.103803 5.065162 7.442639 6.738900 7.131414 6.375109 6.686850 5.460955 3.335266 2.389533 3.491649 3.240384 3.230678 3.616455 3.202394 3.994928 2.974835 4.923231 3.972085 5.145687 5.623002 5.416531 5.610979 0.971215 1.528059 4.215963 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0223,1.3679,-1.1956;-2.3761,1.6832,-.884;-1.0226,.4485,-2.2948;-.3866,2.5662,-1.6566;-.3861,.8173,-.0397;-4.373,-.4616,.8016;.2686,.575,3.1344;3.3995,2.9966,-.4498;4.0487,3.1041,.2561;3.9337,-2.9702,.1657;3.4967,-3.8305,.1944;2.5865,3.4503,-.1272;3.4862,-2.4449,.8552;-4.25,-.5868,1.77;-4.3893,.2855,2.1587;.3149,-.3726,3.3687;-.377,-.772,2.804;.1955,-2.1109,-2.0065;.3289,-2.3326,-1.0559;-.1393,-1.199,-2.0196;2.2875,.4811,-.3611;2.7614,1.3384,-.4476;2.6093,-.122,-1.0668;.9798,4.0846,.3073;.4726,3.6735,-.4133;.707,3.5709,1.0927;-.0149,2.2456,2.2542;-.8406,2.6012,2.6067;-.2688,1.7577,1.4343;-4.2715,-.3936,-1.0054;-3.7017,-1.1852,-1.1114;-3.6519,.3522,-1.069;-1.5775,-1.2043,1.4103;-1.2297,-.4646,.8618;-2.5019,-.9613,1.642;.5536,-2.8793,.6319;1.2833,-2.3508,1.0124;-.2462,-2.4789,1.0169;2.9833,-1.564,-2.1001;2.0418,-1.817,-2.1855;3.3228,-2.1139,-1.3634;2.4999,-1.1537,1.8155;2.456,-.4813,1.0986;1.7949,-.8947,2.4494;-2.5639,-2.608,-.9194;-2.2102,-2.2492,-.0824;.574,.6494,-.1952;-1.8,-2.5737,-1.5181; 0.2294441 0.1910612 0.1577102 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.02D-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= 600 600 600 600 600 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49658624720 -1471.49658625 1 1.466660388037e+03 -7.692343162272e+03 2.659920096403e+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. PT300.100S Wed Nov 6 03:25:48 2024 -24.64360 -24.64047 -24.63994 -19.12726 -19.12628 -19.12348 -19.12205 -19.12044 -19.11999 -19.11975 -19.11778 -19.11772 -19.11666 -19.11642 -19.11489 -19.11254 -19.11225 -19.10802 -6.85015 -1.19460 -1.15280 -1.14930 -1.02651 -1.02147 -1.01981 -1.01556 -1.01307 -1.01151 -1.00870 -1.00677 -1.00485 -1.00106 -0.99952 -0.99621 -0.99337 -0.98743 -0.98596 -0.57337 -0.54281 -0.54158 -0.54019 -0.53706 -0.53513 -0.53246 -0.52973 -0.52745 -0.52594 -0.52362 -0.52161 -0.51848 -0.51778 -0.51461 -0.51221 -0.49522 -0.48996 -0.44432 -0.43003 -0.42540 -0.42371 -0.41882 -0.41279 -0.41108 -0.40741 -0.40540 -0.40342 -0.40081 -0.39865 -0.39385 -0.39172 -0.39004 -0.38642 -0.38098 -0.37625 -0.37428 -0.36803 -0.35209 -0.32622 -0.32510 -0.32463 -0.32279 -0.32214 -0.32096 -0.32005 -0.31926 -0.31777 -0.31663 -0.31546 -0.31523 -0.31402 -0.31269 -0.31156 -0.00482 0.01998 0.02127 0.02608 0.04849 0.05642 0.06258 0.06566 0.06850 0.08801 0.09432 0.09974 0.10260 0.10763 0.11127 0.11488 0.11758 0.13255 0.13574 0.13634 0.14047 0.14584 0.14747 0.15197 0.15625 0.15770 0.15911 0.16138 0.16536 0.16927 0.17350 0.17717 0.18245 0.18824 0.19009 0.19220 0.19604 0.19879 0.20256 0.20507 0.20657 0.21148 0.21653 0.22219 0.22627 0.22784 0.23076 0.23379 0.23679 0.24247 0.24489 0.24826 0.25165 0.25422 0.25635 0.25893 0.25929 0.26428 0.26675 0.26837 0.27276 0.27413 0.27821 0.28016 0.28152 0.28425 0.28612 0.28866 0.29055 0.29580 0.29998 0.30072 0.30206 0.31179 0.31603 0.32560 0.32941 0.33206 0.33778 0.34704 0.34932 0.35189 0.35968 0.36582 0.37366 0.37870 0.39462 0.39988 0.41046 0.41660 0.41954 0.42388 0.43307 0.44737 0.44969 0.46671 0.47335 0.48744 0.49280 0.50605 0.51044 0.51558 0.51844 0.52748 0.52958 0.53444 0.54126 0.54572 0.54909 0.55103 0.55826 0.56044 0.56747 0.57040 0.57389 0.58190 0.58748 0.59584 0.59931 0.60376 0.60740 0.61185 0.61984 0.62556 0.63709 0.64022 0.64297 0.65266 0.65914 0.66603 0.68096 0.68406 0.69875 0.70172 0.70278 0.72210 0.73977 0.74209 0.75287 0.77226 0.80126 0.82490 0.94515 0.94607 0.95304 0.96670 0.97822 0.97885 0.98615 0.98945 0.99903 1.00135 1.00646 1.01141 1.01708 1.02797 1.02986 1.03678 1.04122 1.04564 1.05185 1.05303 1.05975 1.06514 1.07007 1.08092 1.08259 1.08429 1.09203 1.09694 1.10014 1.10439 1.11009 1.11588 1.12130 1.12613 1.13320 1.14723 1.14906 1.15543 1.16812 1.17783 1.18097 1.18291 1.19735 1.20933 1.23359 1.24704 1.25474 1.26324 1.26782 1.27629 1.27996 1.29146 1.29663 1.30879 1.31535 1.31627 1.32061 1.32620 1.32814 1.33903 1.34288 1.34619 1.35302 1.36031 1.36417 1.37006 1.37338 1.38236 1.38307 1.38745 1.39297 1.40293 1.41164 1.41828 1.42302 1.42726 1.43662 1.44250 1.44827 1.45300 1.45773 1.46069 1.46514 1.47415 1.48438 1.48604 1.48942 1.49613 1.50545 1.51562 1.51877 1.52593 1.53602 1.54085 1.54416 1.55419 1.55887 1.57230 1.57918 1.59661 1.60813 1.62102 1.62403 1.63369 1.64791 1.65260 1.66262 1.66770 1.67060 1.67735 1.68781 1.69689 1.69922 1.71206 1.72937 1.73643 1.74025 1.74487 1.75343 1.76491 1.77872 1.78163 1.78778 1.79648 1.80496 1.82519 1.83178 1.83680 1.85216 1.88223 1.90082 1.92041 2.00204 2.03045 2.03626 2.04022 2.04372 2.08630 2.10622 2.13859 2.18760 2.19083 2.21129 2.22148 2.24277 2.26276 2.27211 2.28915 2.30451 2.31148 2.32014 2.34105 2.34650 2.35573 2.36492 2.37883 2.38520 2.40623 2.41967 2.43043 2.43667 2.45321 2.46549 2.48037 2.48190 2.49689 2.54160 2.60877 2.60932 2.61866 2.63672 2.67731 2.68795 2.69428 2.69980 2.70619 2.71168 2.72491 2.73607 2.74619 2.75555 2.76277 2.77162 2.77322 2.78860 2.79704 2.80341 2.81537 2.82302 2.83692 2.85294 2.86933 2.87452 2.89292 2.94862 2.98757 3.07476 3.08243 3.09043 3.09438 3.09745 3.10343 3.10453 3.10923 3.11155 3.11554 3.12155 3.13147 3.13297 3.13379 3.13948 3.14146 3.14390 3.14853 3.15025 3.15859 3.16069 3.16474 3.17026 3.17581 3.18884 3.19334 3.19945 3.21040 3.22504 3.24138 3.26281 3.29911 3.31505 3.31993 3.32561 3.32993 3.33263 3.34684 3.35353 3.35884 3.36467 3.37119 3.37827 3.39075 3.40467 3.57298 3.68877 3.69615 3.70006 3.70790 3.71804 3.72332 3.72827 3.74907 3.76230 3.77130 3.78664 3.79003 3.80836 3.81727 3.82201 3.83026 3.83842 3.84797 3.85791 3.88999 3.90224 3.90898 3.91717 3.92046 3.92701 3.93545 3.94264 3.94761 3.95260 3.95714 3.96264 3.96716 3.97826 3.98511 3.99063 4.00869 4.02294 4.03089 4.10834 4.21740 4.23593 4.39874 4.65257 4.66447 5.01865 5.02273 5.02598 5.03832 5.04257 5.04831 5.05385 5.05788 5.08106 5.09051 5.12395 5.13893 5.14875 5.21337 5.24898 5.34361 5.37122 5.37715 5.39221 5.41380 5.41792 5.43067 5.44796 5.46850 5.47136 5.48479 5.50625 5.51410 5.53917 5.57055 5.64394 5.66793 5.67387 5.67945 5.69422 5.69672 5.70461 5.73022 5.73979 5.74021 5.75608 5.76483 5.77377 5.80754 5.82618 6.35516 6.38633 6.41342 6.43918 6.46077 6.50680 6.53100 6.63777 6.68959 14.59827 49.88561 49.89634 49.89740 49.90577 49.91388 49.92358 49.92592 49.94015 49.94188 49.95102 49.96278 49.97735 49.98506 49.99966 50.01559 66.85040 66.86611 66.87426 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 1.012137 -0.411623 -0.460909 -0.459981 -0.994493 0.395303 0.370218 -0.757175 0.319735 -0.668804 0.302434 0.415725 0.358542 -0.729285 0.312164 -0.738548 0.363376 -0.729848 0.370649 0.343792 -0.977104 0.486628 0.445553 -0.671795 0.298398 0.364303 -0.743222 0.321229 0.395827 -0.711053 0.373982 0.313414 -0.939888 0.444593 0.515324 -0.688209 0.338670 0.328830 -0.823721 0.396503 0.423618 -0.830916 0.430101 0.415347 -0.726360 0.364713 0.498270 0.343558 -1.00000 0.1910 3.1022 8.1181 8.6928 -183.1106 -164.7326 -163.8857 -9.7013 -5.9828 13.9035 -12.5343 5.8437 6.6906 -9.7013 -5.9828 13.9035 51.2693 -53.4663 -8.4246 8.4300 122.5472 85.6896 -42.6357 48.3745 51.6020 -14.1548 -5515.9286 -3829.2523 -2356.2538 36.9107 -4.5953 -283.3701 41.6843 -23.0205 62.7533 -1402.0485 -1244.7747 -925.1428 130.4523 29.4925 -23.4656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF269 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4965862 RMSD=8.079e-09 Dipole=2.2312207,2.2276308,-1.325036 Quadrupole=-7.2993592,-1.711134,9.0104932,7.4009435,-6.0079654,-9.1827269 PG=C01 [X(B1F3H29O15)] 0 -1.099974508 -0.8316626207 -1.5656964365 0 -1.8785508962 0.0332113367 -2.3873829323 0 -1.9824803055 -1.4760391878 -0.6385977188 0 -0.55406004 -1.8589149289 -2.4019386242 0 -0.0900359717 -0.069868899 -0.8995539721 0 -3.0208599736 3.0138857432 -1.2739105616 0 2.1827961093 2.2400994679 -0.6537313967 0 3.176747277 -2.9435399165 -1.4633372306 0 4.1137539897 -2.7329237032 -1.3687155017 0 2.3389203568 -1.0995846215 4.2080542277 0 1.7871943228 -0.6178733965 4.837004757 0 2.8585505052 -2.385719223 -2.2105598131 0 2.5335308769 -0.4509205668 3.5059736831 0 -2.4003203291 3.7720244641 -1.1802999791 0 -2.0485167468 3.9232416702 -2.0662026965 0 2.0989430035 2.6637618532 0.2228449971 0 1.131996893 2.669172047 0.3720144787 0 -1.5657087783 -1.1744710226 2.1636706622 0 -0.9734661474 -0.4099962879 2.3515303521 0 -1.5860211035 -1.2601248752 1.1960982655 0 1.6942252504 -1.6165851811 0.4376728218 0 2.2401524577 -2.1634769465 -0.1705855192 0 1.3723669119 -2.1925684166 1.1656252953 0 2.0420003682 -1.3772038508 -3.4307076649 0 1.1242337693 -1.5905518756 -3.1903673365 0 2.1472435125 -0.458673617 -3.1137227371 0 1.9052481893 1.2170587409 -2.2419625505 0 1.5681877502 1.8323345246 -2.905520296 0 1.104751362 0.8133484821 -1.8285314124 0 -3.968113949 1.4736274647 -1.1711910065 0 -3.8031953465 1.3088527068 -0.2181912908 0 -3.326713256 0.9006340772 -1.6232231756 0 -0.7145747494 2.2710702578 0.4191108754 0 -0.564391339 1.4453150977 -0.0952252184 0 -1.2277847447 2.8695334648 -0.1689033307 0 0.0276248311 0.9952080719 2.822088553 0 0.9519269278 0.7855507958 2.5807557471 0 -0.2586432265 1.6114576488 2.1246596591 0 0.6758632167 -2.8342838735 2.7115796095 0 -0.167156832 -2.3503996206 2.5979190064 0 1.2151155166 -2.2607899759 3.2952066519 0 2.6755017726 0.4875784842 1.8746578841 0 2.4084625474 -0.2552568657 1.2873613968 0 2.5680137864 1.2957772117 1.3258265863 0 -3.1980953695 1.2651295497 1.5102860714 0 -2.3454793767 1.6663930756 1.2525020209 0 0.5148870651 -0.6450940954 -0.372905033 0 -2.9459858328 0.375599167 1.8076657109 Gaussian 16 6-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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1,-.8317,-1.5657;-1.8786,.0332,-2.3874;-1.9825,-1.476,-.6386;-.5541,-1.8589,-2.4019;-.09,-.0699,-.8996;-3.0209,3.0139,-1.2739;2.1828,2.2401,-.6537;3.1767,-2.9435,-1.4633;4.1138,-2.7329,-1.3687;2.3389,-1.0996,4.2081;1.7872,-.6179,4.837;2.8586,-2.3857,-2.2106;2.5335,-.4509,3.506;-2.4003,3.772,-1.1803;-2.0485,3.9232,-2.0662;2.0989,2.6638,.2228;1.132,2.6692,.372;-1.5657,-1.1745,2.1637;-.9735,-.41,2.3515;-1.586,-1.2601,1.1961;1.6942,-1.6166,.4377;2.2402,-2.1635,-.1706;1.3724,-2.1926,1.1656;2.042,-1.3772,-3.4307;1.1242,-1.5906,-3.1904;2.1472,-.4587,-3.1137;1.9052,1.2171,-2.242;1.5682,1.8323,-2.9055;1.1048,.8133,-1.8285;-3.9681,1.4736,-1.1712;-3.8032,1.3089,-.2182;-3.3267,.9006,-1.6232;-.7146,2.2711,.4191;-.5644,1.4453,-.0952;-1.2278,2.8695,-.1689;.0276,.9952,2.8221;.9519,.7856,2.5808;-.2586,1.6115,2.1247;.6759,-2.8343,2.7116;-.1672,-2.3504,2.5979;1.2151,-2.2608,3.2952;2.6755,.4876,1.8747;2.4085,-.2553,1.2874;2.568,1.2958,1.3258;-3.1981,1.2651,1.5103;-2.3455,1.6664,1.2525;.5149,-.6451,-.3729;-2.946,.3756,1.8077; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF269/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF269 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2094.3112891906 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) -0.0595872296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424555 0.000000 1.433021 2.312334 0.000000 1.432680 2.309682 2.301380 0.000000 1.429703 2.328743 2.372079 2.381840 0.000000 4.308501 3.380697 4.652019 5.576893 4.270763 0.000000 4.587372 4.936643 5.582064 5.229582 3.249946 5.297302 0.000000 4.770834 5.938935 5.426913 3.997037 4.387221 8.598671 5.339805 0.000000 5.553068 6.678091 6.267129 4.860034 4.998382 9.161742 5.382449 0.965036 0.000000 6.725621 7.910125 6.504326 7.255200 5.748722 8.700564 5.900409 6.022193 6.076034 0.000000 7.026808 8.127323 6.702919 7.708694 6.060727 8.581978 6.202636 6.858126 6.956815 0.965415 0.000000 4.301263 5.321900 5.170509 3.458332 3.971909 8.037444 4.927328 0.985269 1.550738 6.566793 7.344471 0.000000 6.250533 7.377839 6.214716 6.813156 5.141690 8.105765 4.966664 5.596510 5.609567 0.975477 1.535101 6.043827 0.000000 4.799309 3.963334 5.292467 6.050501 4.491812 0.984178 4.860970 8.733991 9.207769 8.673369 8.544849 8.163024 8.008577 0.000000 4.874357 3.906966 5.585217 5.981593 4.598005 1.549228 4.767814 8.649828 9.097506 9.156675 9.109812 7.993944 8.436682 0.965120 0.000000 5.064578 5.436317 5.876908 5.863661 3.677519 5.345582 0.977194 5.953714 5.976349 5.486553 5.670695 5.656476 4.546322 4.841532 4.901780 0.000000 4.581731 4.860654 5.282431 5.571461 3.257698 4.480415 1.529849 6.249164 6.411213 5.511387 5.583018 5.933178 4.639071 4.012883 4.199198 0.978400 0.000000 3.773938 4.718946 2.849096 4.726170 3.575067 5.610415 5.800718 6.227012 6.867520 4.408088 4.324173 6.338382 4.373679 6.028809 6.641657 5.650532 5.026056 0.000000 3.941887 4.844885 3.330979 4.987057 3.386102 5.390604 5.100647 6.180318 6.716847 3.859290 3.720490 6.276982 3.692349 5.656769 6.280848 4.839317 4.222882 0.985121 0.000000 2.836782 3.820946 1.889420 3.790694 2.836625 5.140707 5.466024 5.708804 6.421436 4.950032 5.004725 5.711961 4.791768 5.624311 6.141970 5.470198 4.848310 0.971569 1.559797 0.000000 3.526634 4.844326 3.833572 3.630000 2.713687 6.826625 4.037806 2.751821 3.219219 3.859883 4.512227 2.993385 3.387872 6.958466 7.139131 4.304802 4.322977 3.715064 3.497897 3.385600 0.000000 3.857008 5.167528 4.303746 3.588777 3.216266 7.463288 4.430373 1.776771 2.295685 4.507117 5.260230 2.143199 4.066449 7.601558 7.683371 4.845303 4.987677 4.572905 4.445572 4.162148 0.983415 0.000000 3.927423 5.305321 3.876033 4.068164 3.302944 7.235948 4.859568 3.275850 3.772277 3.374198 4.016313 3.693870 3.139884 7.437264 7.716883 5.000069 4.931949 3.265717 3.175983 3.102006 0.982479 1.593536 0.000000 3.694305 4.295174 4.899193 2.833715 3.558292 7.040312 4.562489 2.758914 3.222104 7.649570 8.306418 1.781184 7.015494 7.163316 6.832930 5.448036 5.626896 6.659860 6.592633 5.880781 3.891352 3.359447 4.715878 0.000000 2.857021 3.506866 4.021979 1.873582 3.005787 6.485018 4.714760 3.004334 3.682480 7.513531 8.113219 2.144800 6.937281 6.724588 6.460032 5.540691 5.553006 6.006217 6.042076 5.166792 3.672634 3.269954 4.404392 0.972408 0.000000 3.616619 4.120260 4.920965 3.124797 3.171613 6.492524 3.651876 3.155663 3.476266 7.352273 7.960468 2.243917 6.630962 6.505172 6.156532 4.569969 4.792130 6.492246 6.293663 5.757964 3.762764 3.402505 4.681842 0.977371 1.527603 0.000000 3.699454 3.967339 4.993795 3.941498 2.727527 5.332190 1.909482 4.419677 4.608950 6.867141 7.313870 3.726900 6.017945 5.117900 4.794432 2.864567 3.088596 6.097258 5.659901 5.490507 3.905703 3.978792 4.849863 2.856924 3.064659 1.904365 0.000000 4.001387 3.922412 5.356446 4.287523 3.223660 5.011743 2.369508 5.241787 5.448234 7.732601 8.123926 4.465421 6.874038 4.742134 4.261091 3.280189 3.410688 6.675244 6.254969 6.027903 4.804984 4.888549 5.728212 3.286557 3.463291 2.372208 0.965652 0.000000 2.763324 3.133851 4.023461 3.197099 1.752310 4.708571 2.139615 4.305896 4.673497 6.451578 6.851532 3.668214 5.665398 4.632439 4.435203 2.936084 2.878754 5.198121 4.825814 4.548399 3.374572 3.591575 4.251133 2.871223 2.762918 2.087234 0.987270 1.553387 0.000000 3.700841 2.814284 3.595404 4.927103 4.182781 1.811142 6.220043 8.405103 9.113214 8.679653 8.578832 7.910638 8.237180 2.782209 3.238288 6.337897 5.460947 4.889302 4.992546 4.330338 6.648304 7.264455 6.886395 7.025249 6.276804 6.701105 5.975681 5.812676 5.157715 0.000000 3.702024 3.168108 3.353710 5.035909 4.019040 2.152610 6.073632 8.267577 8.963133 7.944671 7.779443 7.873897 7.557798 2.993481 3.650900 6.071699 5.153148 4.104450 4.191095 3.676374 6.261787 6.970035 6.400105 7.190374 6.443596 6.849524 6.057260 6.028891 5.189091 0.981100 0.000000 2.821795 1.852980 2.902589 3.988623 3.455670 2.163654 5.752284 7.556337 8.284206 8.372818 8.378094 7.028696 7.904291 3.049470 3.311521 5.996193 5.195074 4.663450 4.801478 3.955687 5.982768 6.518353 6.279087 6.105623 5.335998 5.833825 5.277915 5.145134 4.437077 0.971622 1.538763 0.000000 3.703369 3.773494 4.094772 5.004085 2.758427 2.955850 3.089775 6.773342 7.179766 5.919564 5.841458 6.431802 5.242914 2.766354 3.268923 2.847562 1.889585 3.954703 3.315025 3.719202 4.573459 5.361284 4.983641 5.977434 5.596577 5.303057 3.880171 4.056682 3.238332 3.708166 3.297210 3.587825 0.000000 2.762926 2.995837 3.292498 4.029760 1.779815 3.143875 2.913872 5.927048 6.400352 5.781345 5.840684 5.555897 5.114828 3.156200 3.496784 2.946036 2.143332 3.601184 3.097763 3.167120 3.841948 4.571053 4.309869 5.087763 4.652725 4.482127 3.280198 3.549005 2.487925 3.569850 3.244009 3.203417 0.984362 0.000000 3.958057 3.659217 4.435559 5.272435 3.235492 2.111160 3.501901 7.407245 7.833206 6.901669 6.805235 6.963058 6.219134 1.792276 2.320269 3.356028 2.429260 4.680712 4.143981 4.364131 5.388074 6.112102 5.845223 6.274204 5.878231 5.580299 4.104162 4.047507 3.524626 3.234585 3.011792 3.224455 0.983516 1.572869 0.000000 4.884833 5.630057 4.703609 5.981207 3.872836 5.490494 4.275025 6.617823 6.939615 3.413377 3.123780 6.691215 2.972970 5.442861 6.064580 3.718938 3.166174 2.771233 1.788353 3.214689 3.909534 4.881462 3.835899 6.984519 6.636138 6.468416 5.405488 5.989960 4.777190 5.669312 4.900700 5.569679 2.820104 3.010614 3.746356 0.000000 4.900892 5.767150 4.908133 5.838531 3.732290 5.967157 3.754019 5.933855 6.162397 2.850541 2.785306 6.053831 2.210511 5.856802 6.359402 3.225378 2.908435 3.217784 2.277941 3.541644 3.303645 4.233931 3.323937 6.481008 6.243510 5.950123 4.934940 5.619142 4.412022 6.225541 5.542485 5.999454 3.107524 3.145693 4.081023 0.978025 0.000000 4.505042 5.047127 4.487744 5.711466 3.464268 4.598579 3.751703 6.739706 7.084855 4.293905 4.063519 6.669966 3.735996 4.491947 5.109924 3.206627 2.474753 3.077554 2.156089 3.296990 4.132781 5.075654 4.248595 6.714698 6.357258 6.124899 4.889311 5.356193 4.257175 4.964051 4.259621 4.895401 1.884638 2.246992 2.789699 0.973715 1.534805 0.000000 5.045709 6.383336 4.487238 5.349030 4.611819 7.984421 6.272602 4.867883 5.336495 2.830967 3.265726 5.403035 3.124486 8.261534 8.712841 6.200602 5.997470 2.842504 2.954165 3.144961 2.773176 3.347217 1.812978 6.458878 6.048213 6.460854 6.516314 7.356995 5.839673 7.429706 6.768390 6.982889 5.766574 5.266057 6.667428 3.885542 3.632703 4.580654 0.000000 4.529062 5.784782 3.812472 5.038832 4.176013 7.204876 6.096572 5.294083 5.848650 3.230711 3.440151 5.681340 3.424368 7.532996 8.040654 5.993163 5.642566 1.878118 2.115658 2.273098 2.944468 3.673513 2.108675 6.493984 5.979073 6.446544 6.359723 7.127028 5.587532 6.578499 5.877192 6.194357 5.138565 4.671003 6.002328 3.358762 3.329689 3.991072 0.978645 0.000000 5.570496 6.864768 5.129841 5.979043 4.909132 8.163487 6.065354 5.192098 5.511550 1.855970 2.324562 5.747169 2.249060 8.336449 8.811257 5.871266 5.732058 3.192718 3.017590 3.640598 2.968172 3.615506 2.136469 6.833914 6.520748 6.722415 6.575101 7.438235 5.976219 7.794899 7.090117 7.403632 5.703805 5.328873 6.654926 3.497928 3.140048 4.305397 0.979953 1.550779 0.000000 5.275477 6.253866 5.645267 5.850246 3.956665 6.981708 3.115580 4.813110 4.791625 2.842026 3.284298 4.997835 1.887360 6.773797 7.046312 2.792254 3.065892 4.564406 3.787877 4.655694 2.730446 3.376484 3.063344 5.659120 5.690302 5.104742 4.251117 5.087693 4.035715 7.374762 6.857698 6.959337 4.097814 3.910832 5.008542 2.857720 1.886285 3.151954 3.966581 4.081413 3.421143 0.000000 4.558653 5.653799 4.947727 4.995918 3.325577 6.835565 3.169475 3.922177 4.012679 3.041081 3.621800 4.120304 2.230732 6.740381 6.969283 3.122446 3.319565 4.172159 3.548780 4.119950 1.756508 2.407331 2.200339 4.863459 4.845855 4.413520 3.857080 4.758609 3.542650 7.049415 6.580108 6.534511 4.109690 3.693420 5.010720 3.096359 2.208539 3.361420 3.417847 3.569454 3.078585 0.983886 0.000000 5.132353 5.929075 5.678814 5.796176 3.725928 6.398909 2.226833 5.110949 5.087269 3.754661 4.074323 5.113106 2.793776 6.090715 6.302522 1.818785 2.204113 4.887921 4.062488 4.879085 3.167677 3.783277 3.691042 5.481436 5.550802 4.792154 3.629680 4.380849 3.510534 6.999121 6.555644 6.603093 3.542417 3.442922 4.372529 2.963565 2.108771 2.954281 4.749521 4.732228 4.284619 0.982830 1.559693 0.000000 4.273209 4.295421 3.689096 5.661809 4.153262 3.292615 5.881116 8.197192 8.816815 6.597603 6.282187 7.991017 6.307070 3.763007 4.601996 5.627814 4.692195 3.007199 2.909074 3.012376 5.778372 6.644939 5.741393 7.671633 6.995255 7.274998 6.334493 6.522156 5.465007 2.797627 1.831855 3.157258 2.893174 3.089746 3.045638 3.492700 4.312608 3.022876 5.766789 4.841651 5.924059 5.936034 5.813326 5.769140 0.000000 3.966586 4.016723 3.685500 5.384414 3.568330 2.941876 4.946528 7.689100 8.242965 6.191084 5.928366 7.449452 5.776322 3.217952 4.024345 4.669885 3.724737 3.083631 2.720602 3.023982 5.268881 6.141751 5.359246 7.102529 6.510429 6.615466 5.521039 5.712572 4.703673 2.923079 2.101359 3.133529 1.928737 2.244442 2.171907 2.923305 3.662380 2.262424 5.613690 4.763387 5.680955 5.194895 5.127760 4.927996 0.976944 0.000000 2.016268 3.201057 2.645356 2.594800 0.987003 5.167345 3.344417 3.682037 4.278144 4.951651 5.363084 3.449567 4.377023 5.353621 5.505269 3.716541 3.452548 3.323151 3.113361 2.693297 1.729644 2.307154 2.344573 3.495457 3.033692 3.195532 2.982297 3.696111 2.143325 5.022304 4.742118 4.325559 3.262343 2.368915 3.928248 3.624362 3.310870 3.453723 3.785830 3.492713 4.068886 3.317038 2.548350 3.296665 4.580568 4.020773 0.000000 4.030485 4.342244 3.215760 5.332460 3.960294 4.057373 5.986588 7.694414 8.342196 5.989012 5.706740 7.580479 5.795903 4.556467 5.328984 5.761827 4.894028 2.105854 2.191753 2.213394 5.232326 6.103803 5.065162 7.442639 6.738900 7.131414 6.375109 6.686850 5.460955 3.335266 2.389533 3.491649 3.240384 3.230678 3.616455 3.202394 3.994928 2.974835 4.923231 3.972085 5.145687 5.623002 5.416531 5.610979 0.971215 1.528059 4.215963 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0223,1.3679,-1.1956;-2.3761,1.6832,-.884;-1.0226,.4485,-2.2948;-.3866,2.5662,-1.6566;-.3861,.8173,-.0397;-4.373,-.4616,.8016;.2686,.575,3.1344;3.3995,2.9966,-.4498;4.0487,3.1041,.2561;3.9337,-2.9702,.1657;3.4967,-3.8305,.1944;2.5865,3.4503,-.1272;3.4862,-2.4449,.8552;-4.25,-.5868,1.77;-4.3893,.2855,2.1587;.3149,-.3726,3.3687;-.377,-.772,2.804;.1955,-2.1109,-2.0065;.3289,-2.3326,-1.0559;-.1393,-1.199,-2.0196;2.2875,.4811,-.3611;2.7614,1.3384,-.4476;2.6093,-.122,-1.0668;.9798,4.0846,.3073;.4726,3.6735,-.4133;.707,3.5709,1.0927;-.0149,2.2456,2.2542;-.8406,2.6012,2.6067;-.2688,1.7577,1.4343;-4.2715,-.3936,-1.0054;-3.7017,-1.1852,-1.1114;-3.6519,.3522,-1.069;-1.5775,-1.2043,1.4103;-1.2297,-.4646,.8618;-2.5019,-.9613,1.642;.5536,-2.8793,.6319;1.2833,-2.3508,1.0124;-.2462,-2.4789,1.0169;2.9833,-1.564,-2.1001;2.0418,-1.817,-2.1855;3.3228,-2.1139,-1.3634;2.4999,-1.1537,1.8155;2.456,-.4813,1.0986;1.7949,-.8947,2.4494;-2.5639,-2.608,-.9194;-2.2102,-2.2492,-.0824;.574,.6494,-.1952;-1.8,-2.5737,-1.5181; 0.2294441 0.1910612 0.1577102 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.02D-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= 600 600 600 600 600 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49658624720 -1471.49658625 1 1.466660388037e+03 -7.692343162272e+03 2.659920096403e+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. PT34052.700S Wed Nov 6 04:47:00 2024 -24.64360 -24.64047 -24.63994 -19.12726 -19.12628 -19.12348 -19.12205 -19.12044 -19.11999 -19.11975 -19.11778 -19.11772 -19.11666 -19.11642 -19.11489 -19.11254 -19.11225 -19.10802 -6.85015 -1.19460 -1.15280 -1.14930 -1.02651 -1.02147 -1.01981 -1.01556 -1.01307 -1.01151 -1.00870 -1.00677 -1.00485 -1.00106 -0.99952 -0.99621 -0.99337 -0.98743 -0.98596 -0.57337 -0.54281 -0.54158 -0.54019 -0.53706 -0.53513 -0.53246 -0.52973 -0.52745 -0.52594 -0.52362 -0.52161 -0.51848 -0.51778 -0.51461 -0.51221 -0.49522 -0.48996 -0.44432 -0.43003 -0.42540 -0.42371 -0.41882 -0.41279 -0.41108 -0.40741 -0.40540 -0.40342 -0.40081 -0.39865 -0.39385 -0.39172 -0.39004 -0.38642 -0.38098 -0.37625 -0.37428 -0.36803 -0.35209 -0.32622 -0.32510 -0.32463 -0.32279 -0.32214 -0.32096 -0.32005 -0.31926 -0.31777 -0.31663 -0.31546 -0.31523 -0.31402 -0.31269 -0.31156 -0.00482 0.01998 0.02127 0.02608 0.04849 0.05642 0.06258 0.06566 0.06850 0.08801 0.09432 0.09974 0.10260 0.10763 0.11127 0.11488 0.11758 0.13255 0.13574 0.13634 0.14047 0.14584 0.14747 0.15197 0.15625 0.15770 0.15911 0.16138 0.16536 0.16927 0.17350 0.17717 0.18245 0.18824 0.19009 0.19220 0.19604 0.19879 0.20256 0.20507 0.20657 0.21148 0.21653 0.22219 0.22627 0.22784 0.23076 0.23379 0.23679 0.24247 0.24489 0.24826 0.25165 0.25422 0.25635 0.25893 0.25929 0.26428 0.26675 0.26837 0.27276 0.27413 0.27821 0.28016 0.28152 0.28425 0.28612 0.28866 0.29055 0.29580 0.29998 0.30072 0.30206 0.31179 0.31603 0.32560 0.32941 0.33206 0.33778 0.34704 0.34932 0.35189 0.35968 0.36582 0.37366 0.37870 0.39462 0.39988 0.41046 0.41660 0.41954 0.42388 0.43307 0.44737 0.44969 0.46671 0.47335 0.48744 0.49280 0.50605 0.51044 0.51558 0.51844 0.52748 0.52958 0.53444 0.54126 0.54572 0.54909 0.55103 0.55826 0.56044 0.56747 0.57040 0.57389 0.58190 0.58748 0.59584 0.59931 0.60376 0.60740 0.61185 0.61984 0.62556 0.63709 0.64022 0.64297 0.65266 0.65914 0.66603 0.68096 0.68406 0.69875 0.70172 0.70278 0.72210 0.73977 0.74209 0.75287 0.77226 0.80126 0.82490 0.94515 0.94607 0.95304 0.96670 0.97822 0.97885 0.98615 0.98945 0.99903 1.00135 1.00646 1.01141 1.01708 1.02797 1.02986 1.03678 1.04122 1.04564 1.05185 1.05303 1.05975 1.06514 1.07007 1.08092 1.08259 1.08429 1.09203 1.09694 1.10014 1.10439 1.11009 1.11588 1.12130 1.12613 1.13320 1.14723 1.14906 1.15543 1.16812 1.17783 1.18097 1.18291 1.19735 1.20933 1.23359 1.24704 1.25474 1.26324 1.26782 1.27629 1.27996 1.29146 1.29663 1.30879 1.31535 1.31627 1.32061 1.32620 1.32814 1.33903 1.34288 1.34619 1.35302 1.36031 1.36417 1.37006 1.37338 1.38236 1.38307 1.38745 1.39297 1.40293 1.41164 1.41828 1.42302 1.42726 1.43662 1.44250 1.44827 1.45300 1.45773 1.46069 1.46514 1.47415 1.48438 1.48604 1.48942 1.49613 1.50545 1.51562 1.51877 1.52593 1.53602 1.54085 1.54416 1.55419 1.55887 1.57230 1.57918 1.59661 1.60813 1.62102 1.62403 1.63369 1.64791 1.65260 1.66262 1.66770 1.67060 1.67735 1.68781 1.69689 1.69922 1.71206 1.72937 1.73643 1.74025 1.74487 1.75343 1.76491 1.77872 1.78163 1.78778 1.79648 1.80496 1.82519 1.83178 1.83680 1.85216 1.88223 1.90082 1.92041 2.00204 2.03045 2.03626 2.04022 2.04372 2.08630 2.10622 2.13859 2.18760 2.19083 2.21129 2.22148 2.24277 2.26276 2.27211 2.28915 2.30451 2.31148 2.32014 2.34105 2.34650 2.35573 2.36492 2.37883 2.38520 2.40623 2.41967 2.43043 2.43667 2.45321 2.46549 2.48037 2.48190 2.49689 2.54160 2.60877 2.60932 2.61866 2.63672 2.67731 2.68795 2.69428 2.69980 2.70619 2.71168 2.72491 2.73607 2.74619 2.75555 2.76277 2.77162 2.77322 2.78860 2.79704 2.80341 2.81537 2.82302 2.83692 2.85294 2.86933 2.87452 2.89292 2.94862 2.98757 3.07476 3.08243 3.09043 3.09438 3.09745 3.10343 3.10453 3.10923 3.11155 3.11554 3.12155 3.13147 3.13297 3.13379 3.13948 3.14146 3.14390 3.14853 3.15025 3.15859 3.16069 3.16474 3.17026 3.17581 3.18884 3.19334 3.19945 3.21040 3.22504 3.24138 3.26281 3.29911 3.31505 3.31993 3.32561 3.32993 3.33263 3.34684 3.35353 3.35884 3.36467 3.37119 3.37827 3.39075 3.40467 3.57298 3.68877 3.69615 3.70006 3.70790 3.71804 3.72332 3.72827 3.74907 3.76230 3.77130 3.78664 3.79003 3.80836 3.81727 3.82201 3.83026 3.83842 3.84797 3.85791 3.88999 3.90224 3.90898 3.91717 3.92046 3.92701 3.93545 3.94264 3.94761 3.95260 3.95714 3.96264 3.96716 3.97826 3.98511 3.99063 4.00869 4.02294 4.03089 4.10834 4.21740 4.23593 4.39874 4.65257 4.66447 5.01865 5.02273 5.02598 5.03832 5.04257 5.04831 5.05385 5.05788 5.08106 5.09051 5.12395 5.13893 5.14875 5.21337 5.24898 5.34361 5.37122 5.37715 5.39221 5.41380 5.41792 5.43067 5.44796 5.46850 5.47136 5.48479 5.50625 5.51410 5.53917 5.57055 5.64394 5.66793 5.67387 5.67945 5.69422 5.69672 5.70461 5.73022 5.73979 5.74021 5.75608 5.76483 5.77377 5.80754 5.82618 6.35516 6.38633 6.41342 6.43918 6.46077 6.50680 6.53100 6.63777 6.68959 14.59827 49.88561 49.89634 49.89740 49.90577 49.91388 49.92358 49.92592 49.94015 49.94188 49.95102 49.96278 49.97735 49.98506 49.99966 50.01559 66.85040 66.86611 66.87426 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 1.012137 -0.411623 -0.460909 -0.459981 -0.994493 0.395303 0.370218 -0.757175 0.319735 -0.668804 0.302434 0.415725 0.358542 -0.729285 0.312164 -0.738548 0.363376 -0.729848 0.370649 0.343792 -0.977104 0.486628 0.445553 -0.671795 0.298398 0.364303 -0.743222 0.321229 0.395827 -0.711053 0.373982 0.313414 -0.939888 0.444593 0.515324 -0.688209 0.338670 0.328830 -0.823721 0.396503 0.423618 -0.830916 0.430101 0.415347 -0.726360 0.364713 0.498270 0.343558 -1.00000 0.1910 3.1022 8.1181 8.6928 -183.1106 -164.7326 -163.8857 -9.7013 -5.9828 13.9035 -12.5343 5.8437 6.6906 -9.7013 -5.9828 13.9035 51.2693 -53.4663 -8.4246 8.4300 122.5472 85.6896 -42.6357 48.3745 51.6020 -14.1548 -5515.9286 -3829.2523 -2356.2538 36.9107 -4.5953 -283.3701 41.6843 -23.0205 62.7533 -1402.0485 -1244.7747 -925.1428 130.4523 29.4925 -23.4656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF269 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4965862 RMSD=8.079e-09 Dipole=2.2312207,2.2276308,-1.325036 Quadrupole=-7.2993592,-1.711134,9.0104932,7.4009435,-6.0079654,-9.1827269 PG=C01 [X(B1F3H29O15)] 0 -1.099974508 -0.8316626207 -1.5656964365 0 -1.8785508962 0.0332113367 -2.3873829323 0 -1.9824803055 -1.4760391878 -0.6385977188 0 -0.55406004 -1.8589149289 -2.4019386242 0 -0.0900359717 -0.069868899 -0.8995539721 0 -3.0208599736 3.0138857432 -1.2739105616 0 2.1827961093 2.2400994679 -0.6537313967 0 3.176747277 -2.9435399165 -1.4633372306 0 4.1137539897 -2.7329237032 -1.3687155017 0 2.3389203568 -1.0995846215 4.2080542277 0 1.7871943228 -0.6178733965 4.837004757 0 2.8585505052 -2.385719223 -2.2105598131 0 2.5335308769 -0.4509205668 3.5059736831 0 -2.4003203291 3.7720244641 -1.1802999791 0 -2.0485167468 3.9232416702 -2.0662026965 0 2.0989430035 2.6637618532 0.2228449971 0 1.131996893 2.669172047 0.3720144787 0 -1.5657087783 -1.1744710226 2.1636706622 0 -0.9734661474 -0.4099962879 2.3515303521 0 -1.5860211035 -1.2601248752 1.1960982655 0 1.6942252504 -1.6165851811 0.4376728218 0 2.2401524577 -2.1634769465 -0.1705855192 0 1.3723669119 -2.1925684166 1.1656252953 0 2.0420003682 -1.3772038508 -3.4307076649 0 1.1242337693 -1.5905518756 -3.1903673365 0 2.1472435125 -0.458673617 -3.1137227371 0 1.9052481893 1.2170587409 -2.2419625505 0 1.5681877502 1.8323345246 -2.905520296 0 1.104751362 0.8133484821 -1.8285314124 0 -3.968113949 1.4736274647 -1.1711910065 0 -3.8031953465 1.3088527068 -0.2181912908 0 -3.326713256 0.9006340772 -1.6232231756 0 -0.7145747494 2.2710702578 0.4191108754 0 -0.564391339 1.4453150977 -0.0952252184 0 -1.2277847447 2.8695334648 -0.1689033307 0 0.0276248311 0.9952080719 2.822088553 0 0.9519269278 0.7855507958 2.5807557471 0 -0.2586432265 1.6114576488 2.1246596591 0 0.6758632167 -2.8342838735 2.7115796095 0 -0.167156832 -2.3503996206 2.5979190064 0 1.2151155166 -2.2607899759 3.2952066519 0 2.6755017726 0.4875784842 1.8746578841 0 2.4084625474 -0.2552568657 1.2873613968 0 2.5680137864 1.2957772117 1.3258265863 0 -3.1980953695 1.2651295497 1.5102860714 0 -2.3454793767 1.6663930756 1.2525020209 0 0.5148870651 -0.6450940954 -0.372905033 0 -2.9459858328 0.375599167 1.8076657109 Gaussian 16 6-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1,-.8317,-1.5657;-1.8786,.0332,-2.3874;-1.9825,-1.476,-.6386;-.5541,-1.8589,-2.4019;-.09,-.0699,-.8996;-3.0209,3.0139,-1.2739;2.1828,2.2401,-.6537;3.1767,-2.9435,-1.4633;4.1138,-2.7329,-1.3687;2.3389,-1.0996,4.2081;1.7872,-.6179,4.837;2.8586,-2.3857,-2.2106;2.5335,-.4509,3.506;-2.4003,3.772,-1.1803;-2.0485,3.9232,-2.0662;2.0989,2.6638,.2228;1.132,2.6692,.372;-1.5657,-1.1745,2.1637;-.9735,-.41,2.3515;-1.586,-1.2601,1.1961;1.6942,-1.6166,.4377;2.2402,-2.1635,-.1706;1.3724,-2.1926,1.1656;2.042,-1.3772,-3.4307;1.1242,-1.5906,-3.1904;2.1472,-.4587,-3.1137;1.9052,1.2171,-2.242;1.5682,1.8323,-2.9055;1.1048,.8133,-1.8285;-3.9681,1.4736,-1.1712;-3.8032,1.3089,-.2182;-3.3267,.9006,-1.6232;-.7146,2.2711,.4191;-.5644,1.4453,-.0952;-1.2278,2.8695,-.1689;.0276,.9952,2.8221;.9519,.7856,2.5808;-.2586,1.6115,2.1247;.6759,-2.8343,2.7116;-.1672,-2.3504,2.5979;1.2151,-2.2608,3.2952;2.6755,.4876,1.8747;2.4085,-.2553,1.2874;2.568,1.2958,1.3258;-3.1981,1.2651,1.5103;-2.3455,1.6664,1.2525;.5149,-.6451,-.3729;-2.946,.3756,1.8077; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF269/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF269 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2094.3112891906 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) -0.0595872296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424555 0.000000 1.433021 2.312334 0.000000 1.432680 2.309682 2.301380 0.000000 1.429703 2.328743 2.372079 2.381840 0.000000 4.308501 3.380697 4.652019 5.576893 4.270763 0.000000 4.587372 4.936643 5.582064 5.229582 3.249946 5.297302 0.000000 4.770834 5.938935 5.426913 3.997037 4.387221 8.598671 5.339805 0.000000 5.553068 6.678091 6.267129 4.860034 4.998382 9.161742 5.382449 0.965036 0.000000 6.725621 7.910125 6.504326 7.255200 5.748722 8.700564 5.900409 6.022193 6.076034 0.000000 7.026808 8.127323 6.702919 7.708694 6.060727 8.581978 6.202636 6.858126 6.956815 0.965415 0.000000 4.301263 5.321900 5.170509 3.458332 3.971909 8.037444 4.927328 0.985269 1.550738 6.566793 7.344471 0.000000 6.250533 7.377839 6.214716 6.813156 5.141690 8.105765 4.966664 5.596510 5.609567 0.975477 1.535101 6.043827 0.000000 4.799309 3.963334 5.292467 6.050501 4.491812 0.984178 4.860970 8.733991 9.207769 8.673369 8.544849 8.163024 8.008577 0.000000 4.874357 3.906966 5.585217 5.981593 4.598005 1.549228 4.767814 8.649828 9.097506 9.156675 9.109812 7.993944 8.436682 0.965120 0.000000 5.064578 5.436317 5.876908 5.863661 3.677519 5.345582 0.977194 5.953714 5.976349 5.486553 5.670695 5.656476 4.546322 4.841532 4.901780 0.000000 4.581731 4.860654 5.282431 5.571461 3.257698 4.480415 1.529849 6.249164 6.411213 5.511387 5.583018 5.933178 4.639071 4.012883 4.199198 0.978400 0.000000 3.773938 4.718946 2.849096 4.726170 3.575067 5.610415 5.800718 6.227012 6.867520 4.408088 4.324173 6.338382 4.373679 6.028809 6.641657 5.650532 5.026056 0.000000 3.941887 4.844885 3.330979 4.987057 3.386102 5.390604 5.100647 6.180318 6.716847 3.859290 3.720490 6.276982 3.692349 5.656769 6.280848 4.839317 4.222882 0.985121 0.000000 2.836782 3.820946 1.889420 3.790694 2.836625 5.140707 5.466024 5.708804 6.421436 4.950032 5.004725 5.711961 4.791768 5.624311 6.141970 5.470198 4.848310 0.971569 1.559797 0.000000 3.526634 4.844326 3.833572 3.630000 2.713687 6.826625 4.037806 2.751821 3.219219 3.859883 4.512227 2.993385 3.387872 6.958466 7.139131 4.304802 4.322977 3.715064 3.497897 3.385600 0.000000 3.857008 5.167528 4.303746 3.588777 3.216266 7.463288 4.430373 1.776771 2.295685 4.507117 5.260230 2.143199 4.066449 7.601558 7.683371 4.845303 4.987677 4.572905 4.445572 4.162148 0.983415 0.000000 3.927423 5.305321 3.876033 4.068164 3.302944 7.235948 4.859568 3.275850 3.772277 3.374198 4.016313 3.693870 3.139884 7.437264 7.716883 5.000069 4.931949 3.265717 3.175983 3.102006 0.982479 1.593536 0.000000 3.694305 4.295174 4.899193 2.833715 3.558292 7.040312 4.562489 2.758914 3.222104 7.649570 8.306418 1.781184 7.015494 7.163316 6.832930 5.448036 5.626896 6.659860 6.592633 5.880781 3.891352 3.359447 4.715878 0.000000 2.857021 3.506866 4.021979 1.873582 3.005787 6.485018 4.714760 3.004334 3.682480 7.513531 8.113219 2.144800 6.937281 6.724588 6.460032 5.540691 5.553006 6.006217 6.042076 5.166792 3.672634 3.269954 4.404392 0.972408 0.000000 3.616619 4.120260 4.920965 3.124797 3.171613 6.492524 3.651876 3.155663 3.476266 7.352273 7.960468 2.243917 6.630962 6.505172 6.156532 4.569969 4.792130 6.492246 6.293663 5.757964 3.762764 3.402505 4.681842 0.977371 1.527603 0.000000 3.699454 3.967339 4.993795 3.941498 2.727527 5.332190 1.909482 4.419677 4.608950 6.867141 7.313870 3.726900 6.017945 5.117900 4.794432 2.864567 3.088596 6.097258 5.659901 5.490507 3.905703 3.978792 4.849863 2.856924 3.064659 1.904365 0.000000 4.001387 3.922412 5.356446 4.287523 3.223660 5.011743 2.369508 5.241787 5.448234 7.732601 8.123926 4.465421 6.874038 4.742134 4.261091 3.280189 3.410688 6.675244 6.254969 6.027903 4.804984 4.888549 5.728212 3.286557 3.463291 2.372208 0.965652 0.000000 2.763324 3.133851 4.023461 3.197099 1.752310 4.708571 2.139615 4.305896 4.673497 6.451578 6.851532 3.668214 5.665398 4.632439 4.435203 2.936084 2.878754 5.198121 4.825814 4.548399 3.374572 3.591575 4.251133 2.871223 2.762918 2.087234 0.987270 1.553387 0.000000 3.700841 2.814284 3.595404 4.927103 4.182781 1.811142 6.220043 8.405103 9.113214 8.679653 8.578832 7.910638 8.237180 2.782209 3.238288 6.337897 5.460947 4.889302 4.992546 4.330338 6.648304 7.264455 6.886395 7.025249 6.276804 6.701105 5.975681 5.812676 5.157715 0.000000 3.702024 3.168108 3.353710 5.035909 4.019040 2.152610 6.073632 8.267577 8.963133 7.944671 7.779443 7.873897 7.557798 2.993481 3.650900 6.071699 5.153148 4.104450 4.191095 3.676374 6.261787 6.970035 6.400105 7.190374 6.443596 6.849524 6.057260 6.028891 5.189091 0.981100 0.000000 2.821795 1.852980 2.902589 3.988623 3.455670 2.163654 5.752284 7.556337 8.284206 8.372818 8.378094 7.028696 7.904291 3.049470 3.311521 5.996193 5.195074 4.663450 4.801478 3.955687 5.982768 6.518353 6.279087 6.105623 5.335998 5.833825 5.277915 5.145134 4.437077 0.971622 1.538763 0.000000 3.703369 3.773494 4.094772 5.004085 2.758427 2.955850 3.089775 6.773342 7.179766 5.919564 5.841458 6.431802 5.242914 2.766354 3.268923 2.847562 1.889585 3.954703 3.315025 3.719202 4.573459 5.361284 4.983641 5.977434 5.596577 5.303057 3.880171 4.056682 3.238332 3.708166 3.297210 3.587825 0.000000 2.762926 2.995837 3.292498 4.029760 1.779815 3.143875 2.913872 5.927048 6.400352 5.781345 5.840684 5.555897 5.114828 3.156200 3.496784 2.946036 2.143332 3.601184 3.097763 3.167120 3.841948 4.571053 4.309869 5.087763 4.652725 4.482127 3.280198 3.549005 2.487925 3.569850 3.244009 3.203417 0.984362 0.000000 3.958057 3.659217 4.435559 5.272435 3.235492 2.111160 3.501901 7.407245 7.833206 6.901669 6.805235 6.963058 6.219134 1.792276 2.320269 3.356028 2.429260 4.680712 4.143981 4.364131 5.388074 6.112102 5.845223 6.274204 5.878231 5.580299 4.104162 4.047507 3.524626 3.234585 3.011792 3.224455 0.983516 1.572869 0.000000 4.884833 5.630057 4.703609 5.981207 3.872836 5.490494 4.275025 6.617823 6.939615 3.413377 3.123780 6.691215 2.972970 5.442861 6.064580 3.718938 3.166174 2.771233 1.788353 3.214689 3.909534 4.881462 3.835899 6.984519 6.636138 6.468416 5.405488 5.989960 4.777190 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0223,1.3679,-1.1956;-2.3761,1.6832,-.884;-1.0226,.4485,-2.2948;-.3866,2.5662,-1.6566;-.3861,.8173,-.0397;-4.373,-.4616,.8016;.2686,.575,3.1344;3.3995,2.9966,-.4498;4.0487,3.1041,.2561;3.9337,-2.9702,.1657;3.4967,-3.8305,.1944;2.5865,3.4503,-.1272;3.4862,-2.4449,.8552;-4.25,-.5868,1.77;-4.3893,.2855,2.1587;.3149,-.3726,3.3687;-.377,-.772,2.804;.1955,-2.1109,-2.0065;.3289,-2.3326,-1.0559;-.1393,-1.199,-2.0196;2.2875,.4811,-.3611;2.7614,1.3384,-.4476;2.6093,-.122,-1.0668;.9798,4.0846,.3073;.4726,3.6735,-.4133;.707,3.5709,1.0927;-.0149,2.2456,2.2542;-.8406,2.6012,2.6067;-.2688,1.7577,1.4343;-4.2715,-.3936,-1.0054;-3.7017,-1.1852,-1.1114;-3.6519,.3522,-1.069;-1.5775,-1.2043,1.4103;-1.2297,-.4646,.8618;-2.5019,-.9613,1.642;.5536,-2.8793,.6319;1.2833,-2.3508,1.0124;-.2462,-2.4789,1.0169;2.9833,-1.564,-2.1001;2.0418,-1.817,-2.1855;3.3228,-2.1139,-1.3634;2.4999,-1.1537,1.8155;2.456,-.4813,1.0986;1.7949,-.8947,2.4494;-2.5639,-2.608,-.9194;-2.2102,-2.2492,-.0824;.574,.6494,-.1952;-1.8,-2.5737,-1.5181; 0.2294441 0.1910612 0.1577102 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= 1.88D-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= 1084 1084 1084 1084 1084 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50761046397 -1471.55868833502 -0.051077871051 -1471.55891928329 -0.000230948268 -1471.55908346058 -0.000164177291 -1471.55909804264 -0.000014582066 -1471.55909920074 -0.000001158098 -1471.55909923797 -0.000000037228 -1471.55909925340 -0.000000015430 -1471.55909925356 -0.000000000157 -1471.55909925 9 1.466486459291e+03 -7.693136721506e+03 2.660825071377e+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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2.31218 2.32167 2.33937 2.34661 2.34893 2.36077 2.37602 2.38184 2.40612 2.43010 2.50259 2.56571 2.58050 2.64909 2.70679 2.71215 2.73304 2.73795 2.74730 2.75867 2.76121 2.76971 2.77711 2.78714 2.79639 2.80931 2.81194 2.81929 2.82364 2.83447 2.84373 2.84892 2.85472 2.86625 2.87662 2.88748 2.90668 2.92853 2.94152 2.96097 2.98886 2.99660 3.04622 3.05413 3.08584 3.09880 3.11964 3.12679 3.13468 3.14572 3.16062 3.18121 3.18922 3.19374 3.20984 3.21229 3.22122 3.23064 3.23967 3.25035 3.25821 3.26178 3.26664 3.28122 3.28660 3.29692 3.30003 3.30546 3.31643 3.31999 3.33290 3.33897 3.34357 3.35759 3.36364 3.37291 3.37832 3.38023 3.39075 3.39550 3.39976 3.40813 3.42488 3.43053 3.43756 3.44142 3.44365 3.44850 3.45379 3.46547 3.47104 3.48392 3.49014 3.49124 3.49555 3.50342 3.50861 3.51505 3.52538 3.53442 3.53510 3.54991 3.56057 3.56364 3.57172 3.57924 3.58539 3.58832 3.60231 3.60874 3.61212 3.62419 3.62939 3.63633 3.63917 3.65434 3.66482 3.68992 3.70361 3.72778 3.75269 3.78734 3.81001 3.81886 3.83959 3.84420 3.88313 3.90479 3.92500 3.93703 3.94973 3.95965 3.96244 3.98143 3.99109 4.00528 4.02423 4.03397 4.04415 4.04868 4.05856 4.06681 4.07626 4.10018 4.10483 4.11479 4.12901 4.14415 4.15717 4.16267 4.16538 4.17920 4.18648 4.19702 4.20431 4.21075 4.21946 4.22280 4.23676 4.24770 4.25353 4.27306 4.28547 4.30235 4.31410 4.31748 4.33238 4.33818 4.34511 4.34992 4.35801 4.36375 4.38021 4.38578 4.38937 4.39936 4.42556 4.43643 4.44625 4.45857 4.47055 4.48762 4.52481 4.64369 4.64985 4.65229 4.68520 4.69190 4.69751 4.71403 4.73273 4.73937 4.75125 4.75662 4.76087 4.76379 4.77058 4.78168 4.78319 4.79128 4.79761 4.81532 4.82055 4.82874 4.84302 4.85149 4.86318 4.87191 4.87500 4.87818 4.89159 4.90408 4.90791 4.91327 4.92721 4.93433 4.93996 4.94899 4.95219 4.97323 4.97404 4.98390 5.01505 5.01838 5.02177 5.02543 5.02754 5.02938 5.03410 5.03981 5.04195 5.04537 5.04914 5.05197 5.05970 5.06129 5.08276 5.09639 5.10209 5.11973 5.13006 5.15149 5.16460 5.17179 5.17492 5.18588 5.20362 5.20890 5.21313 5.22369 5.23530 5.23856 5.24092 5.24637 5.25926 5.27059 5.27643 5.27862 5.28217 5.28733 5.29471 5.30016 5.30639 5.31243 5.31789 5.32232 5.32774 5.33617 5.34513 5.34991 5.35829 5.36197 5.36937 5.37531 5.37956 5.38294 5.38743 5.38831 5.39821 5.40197 5.40750 5.40857 5.41533 5.42149 5.42397 5.42890 5.43892 5.44416 5.45083 5.46713 5.47210 5.47706 5.47877 5.48877 5.49817 5.50040 5.50855 5.51493 5.53006 5.53381 5.54910 5.56435 5.56949 5.58014 5.58623 5.59143 5.59712 5.60008 5.60710 5.60920 5.61302 5.61517 5.61820 5.62446 5.62684 5.63097 5.64181 5.64371 5.65796 5.68057 5.68183 5.68547 5.70164 5.70452 5.71456 5.71948 5.72876 5.73338 5.74484 5.75204 5.75872 5.76372 5.77601 5.79908 5.80302 5.82690 5.83516 5.84347 5.85757 5.88070 5.88620 5.89763 5.90095 5.91206 5.93771 5.94137 5.95831 5.97009 5.99040 5.99339 6.01666 6.03558 6.17047 6.44238 6.47998 6.52961 6.55510 6.58849 6.62497 6.65654 6.66593 6.67691 6.69606 6.72094 6.73986 6.78300 6.80273 6.83134 6.87013 6.88090 6.91824 6.94822 6.95658 6.96381 6.96688 6.98277 6.98599 6.99026 6.99889 7.00088 7.00273 7.01752 7.01977 7.02938 7.04135 7.04455 7.04685 7.05917 7.06308 7.06645 7.07322 7.08737 7.09717 7.11022 7.11123 7.11831 7.12813 7.13376 7.13765 7.15354 7.16471 7.18516 7.20129 7.26725 7.31735 7.38434 7.41388 7.46607 7.47256 7.67739 8.06411 8.07622 14.36417 14.36727 14.36966 14.37242 14.37698 14.38028 14.38255 14.38423 14.38558 14.38804 14.38950 14.39077 14.39650 14.39706 14.39752 14.40080 14.40468 14.40562 14.40717 14.40860 14.41244 14.41781 14.42821 14.44361 14.44880 14.45328 14.45716 14.45813 14.46382 14.46519 14.46933 14.47138 14.47859 14.48417 14.49025 14.49504 14.49587 14.50509 14.50792 14.52052 14.54265 14.55604 14.56235 14.60770 14.66849 14.67348 14.68147 14.68362 14.68615 14.69040 14.69309 14.70594 14.71216 14.72148 14.73312 14.73753 14.75123 14.78026 14.80540 14.81539 15.02304 15.06067 15.06713 15.06775 15.07921 15.08105 15.08234 15.08430 15.09195 15.09392 15.09635 15.09995 15.10286 15.11995 15.12831 16.07297 19.35585 19.38082 19.38879 19.40279 19.40932 19.41954 19.43616 19.43824 19.46893 19.52465 19.53667 19.56011 19.59792 19.63465 19.65229 50.01547 50.02215 50.02306 50.04479 50.05395 50.06172 50.06505 50.06832 50.07702 50.08156 50.08340 50.10767 50.12191 50.13301 50.26567 67.01568 67.07733 67.08628 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 1.303014 -0.440351 -0.531839 -0.503235 -1.278153 0.462238 0.384163 -0.818065 0.293103 -0.653398 0.280207 0.499683 0.372261 -0.767346 0.281991 -0.758230 0.371842 -0.836970 0.480568 0.351012 -0.953814 0.494102 0.450702 -0.755299 0.339579 0.391562 -0.893831 0.289706 0.609827 -0.752185 0.390031 0.317904 -0.957034 0.595807 0.488560 -0.760274 0.410361 0.308988 -0.897097 0.415876 0.449832 -0.917727 0.496650 0.417481 -0.731281 0.392763 0.542632 0.323682 -1.00000 0.3812 2.8542 7.9414 8.4474 -179.6130 -162.4457 -161.3876 -8.9129 -6.1804 13.6000 -11.7976 5.3698 6.4278 -8.9129 -6.1804 13.6000 51.4419 -52.6168 -6.9048 8.2731 116.1405 82.2595 -40.6238 46.5812 50.1644 -13.6824 -5416.8436 -3780.8678 -2321.4241 38.3795 -8.3419 -271.0497 44.2892 -24.6466 61.7001 -1382.9082 -1225.8756 -914.7059 125.2727 27.5011 -20.4639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF269 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5590993 RMSD=6.703e-09 Dipole=2.2224818,2.1590417,-1.2018848 Quadrupole=-7.0225818,-1.3347611,8.3573428,6.8514484,-6.0113732,-9.0314111 PG=C01 [X(B1F3H29O15)] 0 -1.099974508 -0.8316626207 -1.5656964365 0 -1.8785508962 0.0332113367 -2.3873829323 0 -1.9824803055 -1.4760391878 -0.6385977188 0 -0.55406004 -1.8589149289 -2.4019386242 0 -0.0900359717 -0.069868899 -0.8995539721 0 -3.0208599736 3.0138857432 -1.2739105616 0 2.1827961093 2.2400994679 -0.6537313967 0 3.176747277 -2.9435399165 -1.4633372306 0 4.1137539897 -2.7329237032 -1.3687155017 0 2.3389203568 -1.0995846215 4.2080542277 0 1.7871943228 -0.6178733965 4.837004757 0 2.8585505052 -2.385719223 -2.2105598131 0 2.5335308769 -0.4509205668 3.5059736831 0 -2.4003203291 3.7720244641 -1.1802999791 0 -2.0485167468 3.9232416702 -2.0662026965 0 2.0989430035 2.6637618532 0.2228449971 0 1.131996893 2.669172047 0.3720144787 0 -1.5657087783 -1.1744710226 2.1636706622 0 -0.9734661474 -0.4099962879 2.3515303521 0 -1.5860211035 -1.2601248752 1.1960982655 0 1.6942252504 -1.6165851811 0.4376728218 0 2.2401524577 -2.1634769465 -0.1705855192 0 1.3723669119 -2.1925684166 1.1656252953 0 2.0420003682 -1.3772038508 -3.4307076649 0 1.1242337693 -1.5905518756 -3.1903673365 0 2.1472435125 -0.458673617 -3.1137227371 0 1.9052481893 1.2170587409 -2.2419625505 0 1.5681877502 1.8323345246 -2.905520296 0 1.104751362 0.8133484821 -1.8285314124 0 -3.968113949 1.4736274647 -1.1711910065 0 -3.8031953465 1.3088527068 -0.2181912908 0 -3.326713256 0.9006340772 -1.6232231756 0 -0.7145747494 2.2710702578 0.4191108754 0 -0.564391339 1.4453150977 -0.0952252184 0 -1.2277847447 2.8695334648 -0.1689033307 0 0.0276248311 0.9952080719 2.822088553 0 0.9519269278 0.7855507958 2.5807557471 0 -0.2586432265 1.6114576488 2.1246596591 0 0.6758632167 -2.8342838735 2.7115796095 0 -0.167156832 -2.3503996206 2.5979190064 0 1.2151155166 -2.2607899759 3.2952066519 0 2.6755017726 0.4875784842 1.8746578841 0 2.4084625474 -0.2552568657 1.2873613968 0 2.5680137864 1.2957772117 1.3258265863 0 -3.1980953695 1.2651295497 1.5102860714 0 -2.3454793767 1.6663930756 1.2525020209 0 0.5148870651 -0.6450940954 -0.372905033 0 -2.9459858328 0.375599167 1.8076657109