Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF193 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:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5463,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1795;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0774,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1959,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1059,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7138,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0864;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7407;4.0622,1.4067,.0755;3.5977,1.2804,-.759;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2804,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521629/Gau-2922666.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521629/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF193/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 CONF193 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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 19 21 21 21 23 24 24 26 27 27 27 30 30 30 32 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 35 11 13 38 30 15 28 17 31 19 20 41 36 22 23 46 33 25 26 42 28 29 34 31 32 47 39 34 35 37 38 44 40 41 43 44 46 48 1.4166 1.402 1.4247 1.438 1.7931 1.7416 0.9868 0.9858 1.7232 0.9842 1.7393 0.9626 0.9781 1.8134 0.9706 0.963 1.8461 1.7615 0.9627 1.7683 0.9629 1.7405 0.9792 0.9625 1.7498 1.8032 0.9627 0.9807 1.7461 1.7948 0.9624 0.9845 1.7411 0.9836 0.9792 1.8364 0.9839 0.9832 1.71 1.7546 0.9779 0.9801 0.9848 0.979 1.7794 0.9656 0.9829 0.9633 0.9803 0.9836 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 28 28 29 12 12 12 31 31 32 16 30 23 23 34 19 19 19 37 37 38 10 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 31 32 33 33 33 36 36 36 36 36 36 38 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 35 35 13 38 38 15 28 28 17 31 31 20 41 41 23 46 46 25 26 26 29 34 34 31 32 47 32 47 47 30 39 34 35 35 37 38 44 38 44 44 36 40 41 41 43 44 44 46 48 48 108.6819 106.7138 112.0491 108.5679 108.7596 111.9618 120.8529 118.403 114.568 84.5327 109.3875 104.6978 103.7134 99.8409 94.9354 103.457 91.606 99.366 104.0969 98.7155 97.6281 103.9084 113.6705 98.3534 103.8321 105.5212 101.2195 103.9926 102.7548 101.3593 102.9668 96.8389 104.3514 103.3269 105.6281 90.2162 137.3495 111.6688 84.4195 110.036 97.869 98.6939 164.462 163.1527 100.0863 88.8789 104.8685 94.8862 97.0149 146.4838 102.4184 93.3167 112.8099 161.6663 97.3803 106.4179 104.2086 101.2227 99.9055 103.5002 103.0508 100.2458 105.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 8 18 21 24 14 5 27 8 5 18 36 21 5 14 16 8 18 21 24 14 5 27 8 5 18 36 21 5 6 7 12 19 23 26 28 29 34 35 37 41 44 46 47 6 7 12 19 23 26 28 29 34 35 37 41 44 46 47 45 24 30 36 33 42 27 27 33 33 36 39 42 45 30 45 24 30 36 33 42 27 27 33 33 36 39 42 45 30 1 3 1 6 3 8 1 6 4 3 7 1 1 5 9 1 3 1 6 3 8 1 6 4 3 7 1 1 5 9 -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 -2 176.8316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.471 174.0839 172.9568 173.1014 174.1053 171.7783 176.3582 176.6886 181.6569 186.4834 179.5657 172.1226 181.6064 183.837 176.8321 184.5819 167.5255 179.094 187.1194 181.3058 175.9964 179.8502 178.2669 173.9699 178.595 182.0698 187.602 183.3296 182.2211 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 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 9 35 35 35 9 9 12 12 11 6 6 15 15 15 15 28 28 17 17 31 31 11 13 7 17 20 20 20 41 41 41 19 19 20 20 22 22 46 46 22 22 23 23 7 7 25 25 28 28 29 29 12 32 47 12 31 47 30 30 19 37 44 19 19 37 37 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 14 14 14 14 14 14 14 14 16 16 16 16 10 10 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 36 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 33 33 33 33 13 27 27 27 27 45 45 45 45 24 24 24 24 38 38 31 31 36 36 36 36 36 36 39 39 39 39 33 33 33 33 45 45 45 45 42 42 42 42 33 33 33 33 31 31 31 32 32 32 39 39 38 38 38 42 42 42 42 42 42 29 37 47 29 37 47 29 37 47 28 34 28 34 28 34 12 31 32 12 31 32 12 31 32 19 38 44 19 38 44 19 38 44 31 32 47 31 32 47 23 34 23 34 38 29 34 29 34 46 48 46 48 25 26 25 26 36 36 30 30 37 38 44 37 38 44 32 40 32 40 34 35 34 35 6 48 6 48 43 44 43 44 23 35 23 35 16 16 16 39 39 39 40 41 10 10 10 26 43 26 43 26 43 162.87 61.5162 -62.8425 42.7017 -58.6521 176.9892 -77.2696 -178.6234 57.0179 2.693 108.6661 122.9749 -131.052 -133.0064 -27.0333 -67.6265 69.6056 -178.9558 73.3574 -149.4105 -37.9719 161.5581 -61.2098 50.2288 172.3381 74.4794 -39.5388 51.1561 -46.7026 -160.7208 -56.9696 -154.8283 91.1535 -63.5699 124.2612 28.0029 -163.0093 24.8218 -71.4365 60.7645 -38.3077 165.9759 66.9036 -93.9379 65.0087 -27.9375 -40.0169 -132.9631 148.068 40.1106 48.6779 -59.2794 -83.2137 22.716 172.2111 -81.8591 18.1004 -85.8201 125.4707 16.2244 -76.3077 26.5145 -178.1438 28.0848 130.9069 -73.7514 3.4063 -98.5298 111.1356 9.1995 147.6734 43.3136 43.2142 -61.1456 -165.8408 -61.1178 -58.0604 46.6626 -23.0791 82.3899 81.3337 -173.1973 -6.0653 85.1451 -109.6173 -18.4069 40.734 -151.8487 -49.5607 -23.292 165.8465 64.1231 5.2127 -102.0162 -67.4637 29.1382 128.1638 8.9227 111.336 -89.581 12.8324 166.6947 -90.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2074.4716170128 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= 7.80D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 63 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00015 0.00058 0.00134 0.00191 0.00255 0.00320 0.00347 0.00433 0.00439 0.00528 0.00571 0.00602 0.00683 0.00728 0.00787 0.00885 0.01011 0.01043 0.01146 0.01205 0.01443 0.01501 0.01799 0.01973 0.02025 0.02160 0.02345 0.02503 0.02794 0.02876 0.02975 0.03217 0.03640 0.03730 0.03938 0.04116 0.04125 0.04368 0.04569 0.04700 0.04786 0.04912 0.05056 0.05081 0.05153 0.05334 0.05382 0.05550 0.05583 0.05659 0.05732 0.05785 0.05905 0.05988 0.06025 0.06163 0.06235 0.06271 0.06591 0.06646 0.06684 0.06719 0.06804 0.06943 0.06980 0.07017 0.07154 0.07204 0.07389 0.07473 0.07683 0.07947 0.08054 0.08296 0.08356 0.08656 0.08797 0.08953 0.09060 0.09346 0.09635 0.09716 0.09871 0.10384 0.10609 0.10891 0.11968 0.12199 0.12409 0.12635 0.13974 0.14213 0.14628 0.14952 0.15589 0.15693 0.19876 0.20599 0.25468 0.26544 0.32307 0.33854 0.37735 0.39326 0.40984 0.43465 0.44436 0.46414 0.47915 0.48091 0.49185 0.49345 0.49716 0.49913 0.49980 0.50214 0.50505 0.50689 0.51204 0.51308 0.51557 0.51906 0.52699 0.52846 0.53548 0.54504 0.54780 0.54903 0.55031 0.55095 0.55208 0.55587 0.55918 0.63928 0.67834 0.78257 1.57210 -4.73884643e-04 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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-1.13710 1.25782 -3.10274 1.32994 -2.55832 -0.63570 2.86773 -1.02054 0.90209 3.07163 1.45058 -0.54012 1.05035 -0.57069 -2.56139 -0.90482 -2.52587 1.76662 -0.58820 2.04380 0.57218 -2.38113 0.25087 -1.22075 1.23263 -0.40163 3.06108 1.42682 -1.68896 1.33334 -0.18396 -0.45945 -1.97674 2.24798 0.38363 0.65199 -1.21235 -1.72421 0.13825 2.77213 -1.64859 -0.40124 -2.25254 2.46751 0.55009 -1.66301 0.14942 3.03316 0.27086 2.08329 -1.31615 0.39762 -1.41312 2.34891 0.53817 2.93279 1.09819 0.96247 -0.87213 3.13151 -1.41897 -1.19335 0.53936 -0.30745 1.52433 1.64410 -2.80731 -0.28253 1.28732 -2.04925 -0.47940 0.17962 -2.55200 -0.98308 -0.13293 2.69754 1.16184 -0.10737 -2.00379 -0.76178 0.87544 2.53025 -0.15927 1.64302 -1.68039 0.12189 2.80800 -1.67290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000109 0.001178 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.608295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 19 21 21 21 23 24 24 26 27 27 27 30 30 30 32 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 35 11 13 38 30 15 28 17 31 19 20 41 36 22 23 46 33 25 26 42 28 29 34 31 32 47 39 34 35 37 38 44 40 41 43 44 46 48 1.4398 1.4163 1.4383 1.4292 1.7711 1.7666 0.9782 0.9833 1.7986 0.9812 1.8169 0.9683 0.9797 1.8232 0.9819 0.9652 1.8429 1.7838 0.9699 1.8447 0.9704 1.8256 0.9818 0.9657 1.7966 1.8306 0.9653 0.9808 1.8035 1.8466 0.965 0.9848 1.7872 0.982 0.9836 1.8396 0.9799 0.9818 1.881 1.8129 0.9806 0.9829 0.9843 0.9809 1.8258 0.9755 0.982 0.9695 0.9812 0.9829 0.9689 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 28 28 29 12 12 12 31 31 32 16 30 23 23 34 19 19 19 37 37 38 10 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 31 32 33 33 33 36 36 36 36 36 36 38 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 35 35 13 38 38 15 28 28 17 31 31 20 41 41 23 46 46 25 26 26 29 34 34 31 32 47 32 47 47 30 39 34 35 35 37 38 44 38 44 44 36 40 41 41 43 44 44 46 48 48 107.9277 106.5488 112.0558 108.3493 109.3483 112.434 117.2904 115.3389 113.6033 81.4149 113.8603 111.4426 103.0566 103.0563 94.2657 104.6379 90.9241 110.9539 103.199 96.618 91.0646 104.1274 118.9433 96.1094 104.3552 107.36 106.4014 104.9535 110.1854 102.1475 111.0324 93.513 105.253 102.7213 108.8492 86.0167 134.5543 111.9029 75.1185 110.0792 87.9043 90.6256 157.652 159.1889 94.1874 88.487 105.2148 93.1903 92.0939 152.9293 103.8156 88.7893 113.6453 162.7528 97.8032 106.6189 105.3571 102.6264 98.0477 103.4614 105.0084 94.5295 105.9597 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 16 8 18 21 24 14 5 27 8 5 18 36 21 5 14 16 8 18 21 24 14 5 27 8 5 18 36 21 6 7 12 19 23 26 28 29 34 35 37 41 44 46 47 6 7 12 19 23 26 28 29 34 35 37 41 44 46 45 24 30 36 33 42 27 27 33 33 36 39 42 45 30 45 24 30 36 33 42 27 27 33 33 36 39 42 45 1 3 1 6 3 8 1 6 4 3 7 1 1 5 9 1 3 1 6 3 8 1 6 4 3 7 1 1 5 -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 -2 169.7566 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 172.2972 173.5566 173.4837 168.6883 170.7567 165.1766 175.3515 175.2389 183.402 182.8852 181.0754 170.143 182.3927 186.6329 177.5276 182.7929 168.98 178.709 183.0217 178.0172 172.8658 178.8478 174.2982 178.7729 178.926 176.6766 189.4225 186.1936 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 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 9 35 35 35 9 9 12 12 11 6 6 15 15 15 15 28 28 17 17 31 31 11 13 7 17 20 20 20 41 41 41 19 19 20 20 22 22 46 46 22 22 23 23 7 7 25 25 28 28 29 29 12 32 47 12 31 47 30 30 19 37 44 19 19 37 37 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 14 14 14 14 14 14 14 14 16 16 16 16 10 10 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 33 33 33 33 13 27 27 27 27 45 45 45 45 24 24 24 24 38 38 31 31 36 36 36 36 36 36 39 39 39 39 33 33 33 33 45 45 45 45 42 42 42 42 33 33 33 33 31 31 31 32 32 32 39 39 38 38 38 42 42 42 42 42 29 37 47 29 37 47 29 37 47 28 34 28 34 28 34 12 31 32 12 31 32 12 31 32 19 38 44 19 38 44 19 38 44 31 32 47 31 32 47 23 34 23 34 38 29 34 29 34 46 48 46 48 25 26 25 26 36 36 30 30 37 38 44 37 38 44 32 40 32 40 34 35 34 35 6 48 6 48 43 44 43 44 23 35 23 35 16 16 16 39 39 39 40 41 10 10 10 26 43 26 43 26 161.5021 68.1512 -62.2642 41.8805 -51.4704 178.1142 -78.5136 -171.8645 57.72 2.691 111.075 117.402 -134.214 -132.2793 -23.8953 -65.1495 72.0677 -177.7746 76.2004 -146.5824 -36.4247 164.3122 -58.4706 51.6871 175.9876 83.1058 -30.9483 60.1781 -32.7036 -146.7578 -51.8463 -144.7281 101.2178 -33.714 117.1042 32.7812 -136.4398 14.3784 -69.9446 70.6268 -23.0059 175.3875 81.7547 -96.7691 76.3954 -10.538 -26.3247 -113.2581 128.803 21.9841 37.3587 -69.4601 -98.7958 7.9163 158.8284 -94.4596 -22.9638 -129.0341 141.3694 31.5107 -95.279 8.5655 173.7959 15.523 119.3675 -75.4021 22.7735 -80.9694 134.5743 30.8314 168.039 62.9244 55.1456 -49.969 179.4196 -81.3061 -68.3761 30.8982 -17.6127 87.3409 94.2046 -160.8418 -16.1918 73.756 -117.4172 -27.4693 10.3093 -146.2201 -56.3201 -7.6293 154.5592 66.5619 -6.1425 -114.7973 -43.6622 50.1415 144.9552 -9.1232 94.1422 -96.2746 6.9908 160.891 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0574628554 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:.406,.8841,-1.5158;1.6798,.7577,-2.1229;.1503,2.2435,-1.2874;-.5462,.395,-2.4559;.3334,.1829,-.2625;-3.1768,2.1004,-.8075;3.9034,-1.8188,-.6373;-1.7226,-2.4431,-1.5311;-1.716,-1.5792,-1.9557;.0593,3.0472,2.2487;-.6051,2.343,2.1796;-.8054,-2.55,-1.2087;.0499,3.4509,1.3745;-2.9085,2.6716,-.0502;-2.0775,3.0647,-.336;3.2308,-2.1538,-1.2729;2.9898,-1.3757,-1.7865;.6889,-.5993,3.6448;1.1958,-.0476,3.0143;-.1501,-.1358,3.7331;-4.9365,-.9328,-.7357;-4.9722,-1.6641,-1.3607;-4.2749,-1.2205,-.0714;5.1058,-1.0882,.3852;5.8979,-1.1135,-.1608;4.7824,-.162,.3033;-1.7137,.7597,1.5137;-2.2283,1.4222,1.0001;-.9697,.5394,.9165;.7205,-2.4832,-.3311;1.6801,-2.4686,-.548;.5948,-2.6534,.6291;-2.8656,-1.7354,.9135;-2.4944,-.8624,1.1508;-2.4045,-1.9883,.0865;1.9318,1.0315,1.7711;1.4019,.6715,1.0232;1.4371,1.8423,2.0086;-.1057,-2.7983,2.2313;-1.0149,-2.5813,1.9892;.2016,-2.0159,2.7406;4.0622,1.4067,.0754;3.5977,1.2804,-.7589;3.347,1.3627,.7445;-3.5664,1.0061,-2.0804;-4.0379,.2805,-1.613;.4547,-.794,-.3312;-2.6915,.6546,-2.278; 0.000000 1.416647 0.000000 1.402000 2.290167 0.000000 1.424735 2.279841 2.295121 0.000000 1.438006 2.367329 2.308724 2.372798 0.000000 3.849377 5.207602 3.364561 3.541946 4.036746 0.000000 4.506559 3.713490 5.568756 5.292243 4.110011 8.094328 0.000000 3.949874 4.708663 5.052869 3.208418 3.568276 4.825106 5.730643 0.000000 3.280924 4.125611 4.306151 2.348657 3.189393 4.122079 5.776970 0.962599 0.000000 4.355617 5.194132 3.627519 5.434611 3.819095 4.550739 6.839942 6.899693 6.498647 0.000000 4.099597 5.122959 3.549730 5.028524 3.392673 3.949063 6.751434 6.158303 5.806719 0.970583 0.000000 3.654427 4.237061 4.888489 3.208694 3.108237 5.235517 4.799354 0.978059 1.526296 6.635547 5.955010 0.000000 3.881900 4.705451 2.924678 4.936185 3.665977 4.122655 6.831272 6.806084 6.285685 0.962963 1.518004 6.588980 0.000000 4.040942 5.386176 3.327160 4.068237 4.092502 0.985790 8.179871 5.455259 4.808559 3.772774 3.222660 5.747217 3.374739 0.000000 3.509256 4.757311 2.557834 3.737140 3.757979 1.536489 7.727235 5.647149 4.931534 3.353598 3.002758 5.822783 2.756874 0.962672 0.000000 4.155389 3.406659 5.369029 4.707659 3.856964 7.705317 0.984242 4.968486 5.026627 7.036458 6.845086 4.056040 6.967042 7.903828 7.502566 0.000000 3.443228 2.526068 4.627181 4.010885 3.436304 7.146204 1.533488 4.838444 4.713215 6.665835 6.517776 4.014433 6.475396 7.361043 6.891904 0.962927 0.000000 5.377020 6.007445 5.718257 6.303404 4.000588 6.484927 5.491521 6.000362 6.173205 3.955023 3.532461 5.440085 4.686783 6.106777 6.076480 5.749944 5.949403 0.000000 4.691917 5.222410 4.984739 5.757991 3.396194 6.191941 4.878753 5.908993 5.960301 3.384654 3.107296 5.301017 4.030067 5.799235 5.623646 5.192064 5.294281 0.979216 0.000000 5.375944 6.199951 5.563928 6.224382 4.037310 5.897332 6.193850 5.958867 6.074324 3.518336 2.960582 5.538897 4.297316 5.459294 5.524060 6.368914 6.470059 0.962523 1.528393 0.000000 5.696716 6.968315 6.022372 4.898637 5.407509 3.507405 8.884774 3.639125 3.503964 7.050202 6.163695 4.461567 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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:.2394,.3899,-1.6211;1.4395,.0525,-2.3414;.0721,1.7948,-1.6866;-.85,-.2292,-2.3272;.303,-.016,-.2522;-2.9968,2.0182,-1.1413;3.7773,-1.7029,-.8625;-1.7848,-2.5889,-.8728;-1.665,-1.836,-1.4698;.2027,3.2868,2.1302;-.462,2.5826,1.968;-.8731,-2.7764,-.5673;.0016,3.9675,1.476;-2.492,2.7255,-.6811;-1.6003,2.6386,-1.0525;2.9879,-2.1567,-1.2279;2.4924,-1.4498,-1.6712;1.2346,.084,3.6358;1.6005,.525,2.8385;.562,.6962,3.9605;-4.949,-.7477,.1308;-5.3629,-1.569,-.1622;-4.2122,-1.0295,.7135;5.137,-.6461,-.2833;5.9078,-.7272,-.8582;4.6907,.1857,-.5641;-1.5155,1.1748,1.4364;-2.0139,1.722,.7911;-.8327,.7447,.874;.7291,-2.7996,.2167;1.6473,-2.6502,-.0911;.6666,-2.6359,1.1827;-2.607,-1.4179,1.5396;-2.2972,-.4875,1.535;-2.2919,-1.7988,.6901;2.0828,1.3925,1.3004;1.4678,.8627,.7436;1.5574,2.1854,1.5402;-.0678,-2.2174,2.7865;-.9501,-1.9548,2.4637;.3596,-1.3842,3.0822;3.6306,1.5523,-1.0142;2.9867,1.1348,-1.6067;3.1426,1.6325,-.1668;-3.6414,.5494,-1.9548;-4.0726,.0309,-1.2397;.3893,-.9832,-.1341;-2.7701,.1469,-2.0876; 0.2564632 0.1675441 0.1660671 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= 8.89D-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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 8.24050700e-01 5.18787153e-01 -8.42083819e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.000365853 -0.005953039 0.006527992 0.010212732 -0.001420188 -0.002823756 -0.002651435 0.010434892 0.001852515 -0.008358807 -0.003704920 -0.004309250 -0.000928679 -0.001048475 0.003573911 -0.000776979 -0.000535424 -0.001249442 0.001170535 0.000011685 0.001029386 -0.002399518 -0.002369649 0.000560859 0.000113021 0.004460577 -0.002694189 0.001756960 0.001189928 0.002515182 -0.003233983 -0.004113464 -0.000073181 0.002854448 -0.000294409 0.000857162 0.000133653 0.002498198 -0.003009295 -0.002184233 0.000882387 0.001945568 0.003578395 0.001807049 -0.000814766 -0.000023561 -0.002962642 -0.000272725 -0.001754539 0.003514195 -0.002620072 0.001356687 -0.002635077 0.002068082 0.002241732 0.002273875 -0.002325421 -0.003349129 0.001779164 0.000929886 -0.002060418 0.002195124 -0.000086857 -0.001214315 -0.002526442 -0.002180140 0.002026885 -0.000814736 0.002511949 -0.000420185 -0.001814358 0.001870443 0.003444412 -0.000801528 -0.000943210 -0.000613828 0.002132815 0.000167031 -0.000908343 0.000541412 0.003119885 -0.000494795 0.000107201 0.000255902 0.003212029 -0.000523556 -0.002756593 -0.000473425 -0.001966580 -0.001085702 0.000135563 -0.000480459 0.000274374 0.000517404 -0.000473909 0.000438660 -0.000627175 -0.002125105 0.001750769 0.001256775 0.002558310 0.001522185 0.000814949 -0.001133239 -0.001205213 0.002069709 -0.000146449 0.001779699 -0.001754505 -0.000745482 -0.003029320 -0.000163877 0.000808278 0.000767912 0.001539210 -0.002772741 0.000301359 -0.004737683 0.000768788 -0.001745994 0.000718460 0.001290384 0.001432083 0.003234181 0.000937483 0.000540719 -0.002551591 -0.000152177 -0.004276919 -0.002775014 0.000017148 0.002605350 -0.001761617 0.002278134 -0.001206441 -0.001385606 -0.001244043 0.000620610 -0.000143990 0.001981593 -0.001913981 0.005725343 -0.001710532 -0.001197007 0.010434892 0.002531664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49339311445 -1471.49339318168 -0.000000067232 -1471.49339318082 0.000000000864 -1471.49339318265 -0.000000001834 -1471.49339318 4 1.466650912934e+03 -7.696864573000e+03 2.661939643531e+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) PT132783.700S Wed Nov 6 04:34:44 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 1.035013 -0.465351 -0.440783 -0.477181 -1.070274 0.409756 0.442212 -0.641478 0.286081 -0.632244 0.354312 0.378025 0.297117 -0.737871 0.306095 -0.723878 0.301088 -0.686790 0.407516 0.296463 -0.731830 0.308444 0.406158 -0.784006 0.323596 0.438492 -0.899277 0.450871 0.422499 -0.987475 0.467241 0.461839 -0.806216 0.428980 0.381096 -0.920522 0.447400 0.424603 -0.746258 0.320751 0.410061 -0.692981 0.304047 0.401909 -0.724750 0.430539 0.522364 0.304597 -1.00000 -24.64795 -24.64749 -24.64499 -19.12458 -19.12350 -19.12328 -19.12139 -19.12005 -19.11859 -19.11829 -19.11829 -19.11798 -19.11719 -19.11642 -19.11640 -19.11626 -19.11447 -19.11207 -6.85622 -1.19933 -1.15670 -1.15586 -1.02640 -1.02063 -1.01792 -1.01631 -1.01461 -1.01073 -1.00812 -1.00772 -1.00634 -1.00125 -0.99818 -0.99654 -0.99485 -0.98933 -0.98809 -0.57798 -0.54543 -0.54174 -0.53587 -0.53177 -0.53136 -0.53068 -0.52890 -0.52831 -0.52741 -0.52573 -0.52366 -0.52259 -0.52008 -0.51843 -0.51209 -0.50064 -0.49398 -0.44608 -0.42989 -0.42388 -0.42060 -0.41831 -0.41416 -0.41196 -0.40997 -0.40817 -0.40646 -0.40090 -0.39782 -0.39681 -0.39378 -0.39162 -0.38867 -0.38291 -0.37812 -0.37350 -0.37205 -0.35625 -0.32578 -0.32472 -0.32424 -0.32280 -0.32195 -0.32118 -0.31965 -0.31940 -0.31816 -0.31797 -0.31727 -0.31494 -0.31401 -0.31353 -0.31112 -0.00582 0.01737 0.02140 0.02679 0.04775 0.05783 0.06421 0.06662 0.07014 0.08236 0.08701 0.09730 0.10759 0.10957 0.11434 0.11662 0.11979 0.12550 0.12785 0.13719 0.14130 0.14340 0.14483 0.15118 0.15625 0.15838 0.16480 0.16603 0.16730 0.17003 0.17333 0.17431 0.17765 0.18436 0.18816 0.18866 0.19503 0.20009 0.20155 0.20905 0.21275 0.21680 0.21779 0.22004 0.22421 0.22720 0.23011 0.23387 0.23853 0.24048 0.24631 0.24805 0.24922 0.25226 0.25595 0.25678 0.26129 0.26319 0.26388 0.26783 0.27086 0.27253 0.27490 0.27503 0.27945 0.28400 0.28572 0.28791 0.28818 0.29184 0.29554 0.29791 0.30235 0.30798 0.31435 0.32158 0.32765 0.33001 0.33924 0.34427 0.34686 0.35322 0.36080 0.37122 0.37691 0.37923 0.38655 0.40381 0.41656 0.42257 0.42775 0.43404 0.44578 0.45643 0.46094 0.47218 0.47757 0.48866 0.49499 0.50081 0.50364 0.51075 0.51366 0.51993 0.52907 0.53624 0.54027 0.54158 0.54490 0.55039 0.55290 0.56280 0.56856 0.57763 0.58020 0.58163 0.58868 0.59472 0.59507 0.60643 0.60989 0.61535 0.62404 0.62967 0.63359 0.64173 0.64890 0.66287 0.66758 0.68192 0.68395 0.68752 0.69486 0.69501 0.70094 0.70630 0.72814 0.73546 0.74886 0.75415 0.76573 0.83100 0.94053 0.95169 0.96150 0.96276 0.96761 0.96862 0.98187 0.98369 0.99154 0.99619 1.00205 1.00887 1.01087 1.01741 1.02157 1.03156 1.03643 1.04704 1.05345 1.05677 1.06577 1.07283 1.07792 1.08050 1.08306 1.08612 1.09055 1.09481 1.10002 1.10376 1.10685 1.11076 1.11433 1.11975 1.13080 1.13566 1.14010 1.15065 1.15980 1.16431 1.17322 1.18228 1.20207 1.20604 1.21239 1.23168 1.24470 1.25538 1.26093 1.26636 1.27189 1.28036 1.28889 1.29593 1.30812 1.31839 1.31928 1.32560 1.33039 1.33577 1.33811 1.34470 1.35247 1.35775 1.36149 1.36789 1.37554 1.38222 1.38525 1.38734 1.39131 1.40220 1.40765 1.41335 1.41488 1.41884 1.42744 1.43747 1.44470 1.44850 1.45652 1.47101 1.48284 1.48470 1.48750 1.49024 1.49505 1.50199 1.50649 1.50902 1.52200 1.52878 1.53970 1.54167 1.54359 1.54883 1.55421 1.56765 1.57696 1.59108 1.60219 1.61888 1.62223 1.63745 1.64077 1.64898 1.65452 1.65897 1.66508 1.68354 1.68608 1.69435 1.70560 1.71737 1.71885 1.72934 1.73251 1.74405 1.74968 1.75560 1.76245 1.77450 1.77579 1.78976 1.79393 1.81050 1.82184 1.82539 1.84844 1.88434 1.89423 1.90941 2.02985 2.03641 2.04407 2.05800 2.06624 2.11686 2.12678 2.15344 2.17649 2.18691 2.21442 2.23171 2.25720 2.25846 2.27255 2.27744 2.28927 2.30237 2.31452 2.32769 2.32901 2.35275 2.35979 2.37766 2.39499 2.40054 2.40636 2.42366 2.43842 2.44826 2.45603 2.47852 2.50862 2.51683 2.57594 2.59117 2.60768 2.61560 2.61899 2.65281 2.67925 2.69282 2.70160 2.71953 2.72776 2.73449 2.73859 2.74999 2.75159 2.76009 2.76336 2.76762 2.78208 2.79504 2.79988 2.80765 2.81598 2.81885 2.83855 2.85100 2.85659 2.87906 2.91656 2.94504 3.07824 3.07968 3.08772 3.08833 3.09312 3.09614 3.10262 3.11046 3.11607 3.12035 3.12565 3.12968 3.13250 3.13613 3.13896 3.14245 3.14753 3.14931 3.15607 3.16120 3.16525 3.16850 3.16997 3.17825 3.18396 3.18550 3.19520 3.20947 3.21891 3.22722 3.23674 3.30102 3.31167 3.31681 3.32543 3.32966 3.33496 3.34559 3.35331 3.36204 3.36749 3.37606 3.38689 3.39743 3.41067 3.56907 3.68714 3.69371 3.70425 3.70746 3.71289 3.71981 3.72988 3.73590 3.74136 3.75864 3.78662 3.79507 3.80396 3.81097 3.82118 3.82827 3.83529 3.84819 3.85524 3.85689 3.89274 3.91275 3.92228 3.92491 3.93066 3.93368 3.93471 3.93864 3.94536 3.95082 3.95275 3.96024 3.96456 3.97288 3.97846 3.99615 4.00376 4.01762 4.10299 4.21405 4.23528 4.39212 4.65657 4.67246 5.00893 5.01642 5.02548 5.02721 5.03772 5.04334 5.05251 5.05740 5.06826 5.07376 5.10271 5.18862 5.21120 5.21612 5.23331 5.34958 5.37258 5.38659 5.39105 5.40339 5.40717 5.42504 5.44067 5.45190 5.45856 5.46581 5.46962 5.48967 5.49951 5.53925 5.64866 5.67323 5.68633 5.68726 5.69700 5.70146 5.70948 5.71935 5.72033 5.72633 5.73433 5.74752 5.78624 5.80711 5.83677 6.38341 6.41792 6.43714 6.45481 6.46417 6.49122 6.51473 6.65260 6.70644 14.58843 49.88007 49.88191 49.90035 49.90753 49.92088 49.92596 49.93027 49.93616 49.94142 49.94596 49.95841 49.96567 49.96760 49.99294 50.01818 66.85615 66.87063 66.88364 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 1.007935 -0.430497 -0.431262 -0.456862 -0.970681 0.390505 0.430020 -0.660183 0.281682 -0.707832 0.397436 0.376259 0.307365 -0.737722 0.323508 -0.745143 0.314080 -0.692063 0.393391 0.296988 -0.734160 0.313761 0.400208 -0.767567 0.327564 0.416598 -0.849844 0.406976 0.412499 -0.904978 0.431093 0.442103 -0.806524 0.413034 0.400610 -0.868055 0.427319 0.420522 -0.797352 0.373086 0.405858 -0.712693 0.318044 0.393134 -0.725230 0.422313 0.453243 0.301510 -1.00000 2.55531968e-01 8.71960679e-01 -2.87009531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6495 2.2163 -0.7295 2.4220 -169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102 -1.6830 2.1008 -0.4177 10.8060 -13.2466 11.1102 91.3911 72.4682 -46.3665 -9.2636 -82.4179 -40.6605 1.4690 21.5778 -11.8968 -15.1248 -4927.7859 -2690.2326 -2658.7890 234.1261 -317.1996 104.9636 7.2011 -165.1205 107.7654 -1396.1576 -1399.9271 -1004.7631 105.1101 19.7347 2.0757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4933932 9.583E-9 1.191E-4 1.0726912,-2.0251521,0.9524608,8.7272195,-8.1709247,9.2634851 C01 [X(B1F3H29O15)] 0.2843482 0.9060495 -0.0787833 0.000022779 -0.000031927 0.000128724 -0.000008952 0.000059625 0.000060670 0.000053286 -0.000070327 -0.000102371 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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:.433,.6418,-1.4779;1.7134,.4277,-2.1006;.2682,2.0356,-1.2881;-.5595,.1923,-2.4168;.3316,-.0231,-.2169;-2.8452,2.2074,-1.0824;3.8625,-1.6253,-.7221;-1.6528,-2.3866,-1.5732;-1.465,-1.5345,-1.9932;-.0733,2.7562,2.7338;-.71,2.1096,2.3588;-.7841,-2.647,-1.2027;-.1966,3.5545,2.2055;-2.4036,2.8022,-.436;-1.4729,2.7721,-.7073;3.1255,-1.9845,-1.2611;2.6842,-1.1957,-1.6144;.7832,-.6968,3.6994;1.2412,-.1167,3.0532;.0732,-.1466,4.0539;-4.9244,-.7151,-.6177;-5.2957,-1.456,-1.1127;-4.2625,-1.1186,-.0168;5.1366,-.727,.2111;5.972,-.7097,-.2718;4.7238,.1518,.0461;-1.6843,.8519,1.4405;-2.1032,1.5233,.859;-.9362,.5262,.8912;.7109,-2.8524,-.2516;1.6591,-2.6636,-.4117;.5306,-2.8779,.7132;-2.7678,-1.6902,.9046;-2.4642,-.7827,1.1186;-2.3499,-1.9051,.0412;1.9027,1.0234,1.7828;1.3626,.6234,1.0638;1.3483,1.7645,2.1076;-.3952,-2.7646,2.2677;-1.233,-2.4276,1.8986;-.011,-2.0129,2.7693;3.7196,1.5997,-.2531;3.1546,1.3174,-.9886;3.1319,1.5232,.5288;-3.3792,.9368,-2.2381;-3.8916,.2977,-1.6948;.4076,-.9963,-.28;-2.4962,.5512,-2.3411; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF193 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:.433,.6418,-1.4779;1.7134,.4277,-2.1006;.2682,2.0356,-1.2881;-.5595,.1923,-2.4168;.3316,-.0231,-.2169;-2.8452,2.2074,-1.0824;3.8625,-1.6253,-.7221;-1.6528,-2.3866,-1.5732;-1.465,-1.5345,-1.9932;-.0733,2.7562,2.7338;-.71,2.1096,2.3588;-.7841,-2.647,-1.2027;-.1966,3.5545,2.2055;-2.4036,2.8022,-.436;-1.4729,2.7721,-.7073;3.1255,-1.9845,-1.2611;2.6842,-1.1957,-1.6144;.7832,-.6968,3.6994;1.2412,-.1167,3.0532;.0732,-.1466,4.0539;-4.9244,-.7151,-.6177;-5.2957,-1.456,-1.1127;-4.2625,-1.1186,-.0168;5.1366,-.727,.211;5.9719,-.7097,-.2718;4.7238,.1518,.0461;-1.6843,.8519,1.4405;-2.1032,1.5233,.859;-.9362,.5262,.8912;.7109,-2.8524,-.2516;1.6591,-2.6636,-.4117;.5306,-2.8779,.7132;-2.7678,-1.6902,.9046;-2.4642,-.7827,1.1186;-2.3499,-1.9051,.0412;1.9027,1.0234,1.7828;1.3626,.6234,1.0638;1.3483,1.7645,2.1077;-.3952,-2.7646,2.2677;-1.233,-2.4276,1.8986;-.011,-2.0129,2.7693;3.7196,1.5997,-.2531;3.1546,1.3174,-.9886;3.1319,1.5232,.5288;-3.3792,.9368,-2.2381;-3.8916,.2977,-1.6948;.4076,-.9963,-.28;-2.4962,.5512,-2.3411; Optimization 14H2OBF3OH CONF193 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/CONF193/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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 12 14 14 16 16 18 18 18 19 21 21 21 23 24 24 26 27 27 27 30 30 30 32 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 35 11 13 38 30 15 28 17 31 19 20 41 36 22 23 46 33 25 26 42 28 29 34 31 32 47 39 34 35 37 38 44 40 41 43 44 46 48 1.4398 1.4163 1.4383 1.4292 1.7711 1.7666 0.9782 0.9833 1.7986 0.9812 1.8169 0.9683 0.9797 1.8232 0.9819 0.9652 1.8429 1.7838 0.9699 1.8447 0.9704 1.8256 0.9818 0.9657 1.7966 1.8306 0.9653 0.9808 1.8035 1.8466 0.965 0.9848 1.7872 0.982 0.9836 1.8396 0.9799 0.9818 1.881 1.8129 0.9806 0.9829 0.9843 0.9809 1.8258 0.9755 0.982 0.9695 0.9812 0.9829 0.9689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 28 28 29 12 12 12 31 31 32 16 30 23 23 34 19 19 19 37 37 38 10 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 30 30 30 31 32 33 33 33 36 36 36 36 36 36 38 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 35 35 13 38 38 15 28 28 17 31 31 20 41 41 23 46 46 25 26 26 29 34 34 31 32 47 32 47 47 30 39 34 35 35 37 38 44 38 44 44 36 40 41 41 43 44 44 46 48 48 107.9277 106.5488 112.0558 108.3493 109.3483 112.434 117.2904 115.3389 113.6033 81.4149 113.8603 111.4426 103.0566 103.0563 94.2657 104.6379 90.9241 110.9539 103.199 96.618 91.0646 104.1274 118.9433 96.1094 104.3552 107.36 106.4014 104.9535 110.1854 102.1475 111.0324 93.513 105.253 102.7213 108.8492 86.0167 134.5543 111.9029 75.1185 110.0792 87.9043 90.6256 157.652 159.1889 94.1874 88.487 105.2148 93.1903 92.0939 152.9293 103.8156 88.7893 113.6453 162.7528 97.8032 106.6189 105.3571 102.6264 98.0477 103.4614 105.0084 94.5295 105.9597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 16 8 18 21 24 14 5 27 8 5 18 36 21 5 14 16 8 18 21 24 14 5 27 8 5 18 36 21 5 6 7 12 19 23 26 28 29 34 35 37 41 44 46 47 6 7 12 19 23 26 28 29 34 35 37 41 44 46 47 45 24 30 36 33 42 27 27 33 33 36 39 42 45 30 45 24 30 36 33 42 27 27 33 33 36 39 42 45 30 1 3 1 6 3 8 1 6 4 3 7 1 1 5 9 1 3 1 6 3 8 1 6 4 3 7 1 1 5 9 -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 -2 169.7566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2972 173.5566 173.4837 168.6883 170.7567 165.1766 175.3515 175.2389 183.402 182.8852 181.0754 170.143 182.3927 186.6329 177.5276 182.7929 168.98 178.709 183.0217 178.0172 172.8658 178.8478 174.2982 178.7729 178.926 176.6766 189.4225 186.1936 180.2256 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 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 9 35 35 35 9 9 12 12 11 6 6 15 15 15 15 28 28 17 17 31 31 11 13 7 17 20 20 20 41 41 41 19 19 20 20 22 22 46 46 22 22 23 23 7 7 25 25 28 28 29 29 12 32 47 12 31 47 30 30 19 37 44 19 19 37 37 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 14 14 14 14 14 14 14 14 16 16 16 16 10 10 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 32 32 36 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 30 30 30 30 30 30 33 33 33 33 13 27 27 27 27 45 45 45 45 24 24 24 24 38 38 31 31 36 36 36 36 36 36 39 39 39 39 33 33 33 33 45 45 45 45 42 42 42 42 33 33 33 33 31 31 31 32 32 32 39 39 38 38 38 42 42 42 42 42 42 29 37 47 29 37 47 29 37 47 28 34 28 34 28 34 12 31 32 12 31 32 12 31 32 19 38 44 19 38 44 19 38 44 31 32 47 31 32 47 23 34 23 34 38 29 34 29 34 46 48 46 48 25 26 25 26 36 36 30 30 37 38 44 37 38 44 32 40 32 40 34 35 34 35 6 48 6 48 43 44 43 44 23 35 23 35 16 16 16 39 39 39 40 41 10 10 10 26 43 26 43 26 43 161.5021 68.1512 -62.2642 41.8805 -51.4704 178.1142 -78.5136 -171.8645 57.72 2.691 111.075 117.402 -134.214 -132.2793 -23.8953 -65.1495 72.0677 -177.7746 76.2004 -146.5824 -36.4247 164.3122 -58.4706 51.6871 175.9876 83.1058 -30.9483 60.1781 -32.7036 -146.7578 -51.8463 -144.7281 101.2178 -33.714 117.1042 32.7812 -136.4398 14.3784 -69.9446 70.6268 -23.0059 175.3875 81.7547 -96.7691 76.3954 -10.538 -26.3247 -113.2581 128.803 21.9841 37.3587 -69.4601 -98.7958 7.9163 158.8284 -94.4596 -22.9638 -129.0341 141.3694 31.5107 -95.279 8.5655 173.7959 15.523 119.3675 -75.4021 22.7735 -80.9694 134.5743 30.8314 168.039 62.9244 55.1456 -49.969 179.4196 -81.3061 -68.3761 30.8982 -17.6127 87.3409 94.2046 -160.8418 -16.1918 73.756 -117.4172 -27.4693 10.3093 -146.2201 -56.3201 -7.6293 154.5592 66.5619 -6.1425 -114.7973 -43.6622 50.1415 144.9552 -9.1232 94.1422 -96.2746 6.9908 160.891 -95.8436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00129 0.00019 0.00044 0.00056 0.00081 0.00093 0.00104 0.00130 0.00147 0.00160 0.00193 0.00261 0.00275 0.00294 0.00316 0.00329 0.00380 0.00388 0.00407 0.00434 0.00457 0.00468 0.00523 0.00544 0.00597 0.00647 0.00681 0.00733 0.00737 0.00746 0.00761 0.00818 0.00846 0.00864 0.00883 0.00922 0.00964 0.00980 0.01011 0.01028 0.01053 0.01098 0.01139 0.01142 0.01186 0.01217 0.01246 0.01253 0.01294 0.01370 0.01393 0.01401 0.01456 0.01479 0.01520 0.01584 0.01599 0.01623 0.01655 0.01728 0.01742 0.01790 0.01819 0.01847 0.01858 0.01912 0.01928 0.02092 0.02154 0.02270 0.02339 0.02481 0.02667 0.02963 0.02992 0.03290 0.03712 0.03905 0.04048 0.04604 0.04803 0.05199 0.05764 0.06002 0.06252 0.06518 0.06606 0.06781 0.06931 0.07049 0.07121 0.07264 0.08087 0.08207 0.08804 0.09904 0.10427 0.10876 0.12328 0.16624 0.18342 0.19645 0.20349 0.26639 0.27226 0.29124 0.36008 0.39957 0.41179 0.41847 0.43172 0.43492 0.44030 0.44640 0.44738 0.45257 0.45499 0.45690 0.45894 0.46192 0.46386 0.46906 0.47128 0.47161 0.47475 0.47511 0.47754 0.49877 0.50264 0.50356 0.50512 0.51695 0.52625 0.52643 0.52655 0.52672 0.55968 0.67966 Angle between NR and scaled steps= 15.48 degrees. Angle between quadratic step and forces= 72.46 degrees. 1 2 3 4 0.05477217 0.00171312 0.00000407 0.00000000 0.00143366 0.00009461 0.00009456 0.00009456 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 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 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 2.72079 2.67638 2.71792 2.70083 3.34690 3.33835 1.84852 1.85808 3.39878 1.85412 3.43341 1.82984 1.85133 3.44534 1.85554 1.82405 3.48267 3.37095 1.83277 3.48594 1.83382 3.44997 1.85532 1.82492 3.39506 3.45930 1.82408 1.85344 3.40816 3.48949 1.82367 1.86110 3.37730 1.85580 1.85873 3.47629 1.85177 1.85529 3.55449 3.42590 1.85304 1.85748 1.85998 1.85363 3.45022 1.84335 1.85575 1.83202 1.85411 1.85750 1.83105 1.88369 1.85963 1.95574 1.89105 1.90849 1.96234 2.04710 2.01304 1.98275 1.42096 1.98724 1.94504 1.79868 1.79867 1.64525 1.82628 1.58692 1.93651 1.80116 1.68630 1.58938 1.81737 2.07595 1.67743 1.82134 1.87379 1.85705 1.83178 1.92310 1.78281 1.93788 1.63211 1.83701 1.79282 1.89978 1.50127 2.34842 1.95307 1.31106 1.92124 1.53422 1.58171 2.75155 2.77837 1.64388 1.54439 1.83634 1.62648 1.60734 2.66912 1.81192 1.54966 1.98349 2.84057 1.70699 1.86085 1.83883 1.79117 1.71126 1.80574 1.83274 1.64985 1.84935 2.96281 3.00715 3.02913 3.02786 2.94417 2.98027 2.88288 3.06046 3.05850 3.20097 3.19195 3.16036 2.96956 3.18335 3.25736 3.09844 3.19034 2.94926 3.11906 3.19433 3.10699 3.01708 3.12148 3.04208 3.12018 3.12285 3.08359 3.30605 3.24969 3.14553 2.81874 1.18946 -1.08672 0.73095 -0.89833 3.10868 -1.37032 -2.99960 1.00740 0.04697 1.93862 2.04905 -2.34248 -2.30871 -0.41705 -1.13707 1.25782 -3.10275 1.32995 -2.55835 -0.63573 2.86779 -1.02050 0.90211 3.07156 1.45047 -0.54015 1.05031 -0.57079 -2.56141 -0.90489 -2.52598 1.76658 -0.58842 2.04385 0.57214 -2.38132 0.25095 -1.22076 1.23267 -0.40153 3.06109 1.42689 -1.68894 1.33335 -0.18392 -0.45945 -1.97673 2.24804 0.38370 0.65203 -1.21231 -1.72431 0.13816 2.77208 -1.64863 -0.40079 -2.25207 2.46736 0.54996 -1.66293 0.14950 3.03331 0.27093 2.08336 -1.31602 0.39747 -1.41318 2.34876 0.53811 2.93283 1.09824 0.96247 -0.87212 3.13146 -1.41906 -1.19339 0.53928 -0.30740 1.52439 1.64418 -2.80722 -0.28260 1.28729 -2.04932 -0.47943 0.17993 -2.55202 -0.98297 -0.13316 2.69757 1.16172 -0.10721 -2.00359 -0.76205 0.87513 2.52994 -0.15923 1.64309 -1.68031 0.12201 2.80808 -1.67279 -0.00004 -0.00009 -0.00011 -0.00001 0.00011 -0.00013 -0.00015 0.00018 0.00010 0.00007 -0.00001 -0.00004 0.00028 -0.00014 0.00005 0.00004 -0.00009 -0.00004 0.00002 0.00018 -0.00020 -0.00010 -0.00016 -0.00004 0.00002 -0.00002 0.00002 0.00015 0.00004 -0.00001 -0.00006 -0.00012 -0.00005 0.00002 0.00030 0.00006 0.00002 0.00004 0.00028 0.00002 -0.00001 0.00013 -0.00030 -0.00020 -0.00003 -0.00008 0.00006 0.00016 0.00010 -0.00031 -0.00009 -0.00008 -0.00008 -0.00012 -0.00014 0.00013 0.00027 0.00004 -0.00009 0.00004 0.00002 -0.00004 0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00011 0.00015 0.00000 0.00024 0.00012 0.00010 0.00006 -0.00012 0.00002 -0.00009 -0.00002 -0.00004 -0.00004 0.00028 0.00003 -0.00010 -0.00003 0.00019 0.00003 -0.00002 0.00002 -0.00003 0.00012 0.00005 -0.00007 0.00002 -0.00027 0.00015 -0.00011 0.00012 0.00006 0.00012 -0.00015 0.00001 -0.00004 -0.00012 0.00015 -0.00034 -0.00003 0.00002 -0.00004 0.00001 0.00006 -0.00005 -0.00010 0.00003 -0.00006 0.00010 0.00010 -0.00005 -0.00003 0.00020 -0.00007 0.00044 0.00012 0.00009 0.00001 -0.00004 0.00000 -0.00006 0.00007 0.00006 -0.00000 -0.00011 0.00000 0.00005 -0.00041 -0.00002 0.00017 0.00001 0.00002 0.00017 -0.00014 0.00002 -0.00014 0.00013 0.00013 -0.00007 -0.00007 -0.00004 0.00003 0.00003 0.00006 -0.00006 -0.00007 -0.00003 0.00011 0.00014 0.00001 0.00004 0.00002 0.00004 -0.00017 -0.00018 -0.00013 -0.00008 -0.00009 -0.00004 -0.00011 -0.00011 -0.00007 0.00005 0.00016 0.00005 -0.00002 0.00009 -0.00001 0.00001 0.00012 0.00002 -0.00006 0.00001 -0.00006 -0.00004 0.00003 -0.00004 -0.00013 -0.00009 -0.00010 -0.00006 0.00008 0.00012 -0.00007 0.00009 -0.00010 -0.00004 0.00002 -0.00020 -0.00014 0.00004 -0.00001 0.00006 0.00001 -0.00014 -0.00011 0.00010 0.00004 -0.00000 -0.00005 0.00005 -0.00005 -0.00009 -0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00006 -0.00014 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-0.19478 -0.46672 -1.98536 2.24346 0.38323 0.63940 -1.22083 -1.70791 0.15365 2.78923 -1.63240 -0.48783 -2.35163 2.50955 0.59425 -1.66121 0.15566 3.03180 0.27321 2.09009 -1.31696 0.41213 -1.40913 2.35956 0.53829 2.91794 1.08360 0.94844 -0.88590 -3.13173 -1.41147 -1.16631 0.55396 -0.30090 1.53499 1.64802 -2.79928 -0.24778 1.29625 -2.01675 -0.47271 0.12268 -2.57432 -1.02591 -0.07671 2.72591 1.21043 -0.16401 -2.06498 -0.77050 0.87355 2.53392 -0.15551 1.64721 -1.68932 0.11340 2.79727 -1.68321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000109 0.477549 0.055199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209839e-04 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2096.8258000508 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) -0.0591466665 PCM SMD-Coulomb. 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0.2564632 0.1675441 0.1660671 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= 8.89D-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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49339318271 -1471.49339318 1 1.466650889165e+03 -7.696864576424e+03 2.661939670723e+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= 7.29D+01 9.90D-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= 3.37D+00 1.32D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.08D-02 1.90D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.33D-04 7.22D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.61D-07 3.23D-05. 90 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.10D-10 8.82D-07. 11 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.49D-13 3.49D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 2.92D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 824 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.19 Bohr**3. 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3.21891 3.22722 3.23674 3.30102 3.31167 3.31681 3.32543 3.32966 3.33496 3.34559 3.35331 3.36204 3.36749 3.37606 3.38689 3.39742 3.41067 3.56907 3.68714 3.69371 3.70425 3.70746 3.71289 3.71981 3.72988 3.73590 3.74136 3.75864 3.78662 3.79507 3.80396 3.81097 3.82118 3.82827 3.83529 3.84819 3.85524 3.85689 3.89274 3.91275 3.92228 3.92491 3.93066 3.93368 3.93471 3.93864 3.94536 3.95082 3.95275 3.96024 3.96456 3.97288 3.97846 3.99615 4.00376 4.01762 4.10299 4.21405 4.23528 4.39212 4.65657 4.67246 5.00893 5.01642 5.02548 5.02721 5.03772 5.04334 5.05251 5.05740 5.06826 5.07376 5.10271 5.18862 5.21120 5.21612 5.23331 5.34958 5.37258 5.38659 5.39105 5.40339 5.40717 5.42504 5.44067 5.45190 5.45856 5.46581 5.46962 5.48967 5.49951 5.53925 5.64866 5.67323 5.68633 5.68726 5.69700 5.70146 5.70948 5.71935 5.72033 5.72633 5.73433 5.74752 5.78624 5.80711 5.83677 6.38341 6.41792 6.43714 6.45481 6.46417 6.49122 6.51473 6.65260 6.70645 14.58843 49.88007 49.88191 49.90035 49.90753 49.92088 49.92596 49.93027 49.93615 49.94142 49.94596 49.95841 49.96567 49.96760 49.99294 50.01818 66.85616 66.87063 66.88364 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 1.007935 -0.430496 -0.431262 -0.456862 -0.970680 0.390505 0.430021 -0.660184 0.281683 -0.707832 0.397436 0.376260 0.307365 -0.737721 0.323507 -0.745144 0.314080 -0.692062 0.393391 0.296987 -0.734161 0.313761 0.400208 -0.767567 0.327564 0.416598 -0.849844 0.406976 0.412499 -0.904978 0.431093 0.442103 -0.806524 0.413034 0.400610 -0.868055 0.427319 0.420522 -0.797352 0.373087 0.405859 -0.712693 0.318044 0.393134 -0.725229 0.422313 0.453243 0.301510 -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 1.007935 -0.430496 -0.431262 -0.456862 -0.517437 -0.002241 -0.003031 -0.023709 -0.001043 -0.001684 -0.020191 -0.023404 -0.030370 -0.031781 0.007120 -0.020214 -0.018407 -0.001515 -0.001407 -1.00000 2.55532688e-01 8.71963424e-01 -2.87010256e-01 1.91969111e+02 1.48773935e+00 1.88003645e+02 -1.68067064e-01 7.95550544e-01 1.84606615e+02 -28.1496 -10.8721 -9.0258 -0.0000 0.0008 0.0011 1.9112 24.2558 30.8988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.1152 23.5950 30.6154 31.6667 35.7749 39.1386 43.7784 51.2890 54.9424 58.4137 61.7512 64.9802 68.3672 71.4090 75.8686 84.6393 91.7917 95.8951 106.3435 118.1685 122.0106 131.6395 137.9682 143.4500 147.5998 148.8430 158.7730 182.5526 186.7155 188.9299 194.8878 201.7546 204.6892 213.0744 216.9178 219.0109 226.5842 231.1161 236.0440 244.2145 245.1092 248.4160 256.9885 266.4005 267.9064 288.2207 353.2139 361.8696 382.5296 391.6497 395.3977 399.7040 413.0095 419.3787 420.7563 429.8167 447.6065 462.7560 467.5752 486.1008 498.5480 504.6422 510.7402 516.9205 524.4620 536.3750 547.2724 574.4909 578.7457 602.0250 614.1524 633.2136 643.0207 652.7512 679.0901 685.2823 696.0575 703.8333 708.4316 721.5761 740.1544 743.2997 771.9763 776.6875 793.6973 820.7805 831.5115 836.2789 874.4349 892.9910 897.5611 917.4104 934.3576 1062.9355 1225.2385 1570.3227 1613.2422 1614.2371 1625.4745 1626.5911 1628.0476 1638.4363 1644.3131 1646.3201 1647.0589 1649.3684 1653.0902 1670.4508 1681.4693 3372.6815 3383.3380 3389.8824 3399.3975 3410.0689 3422.2846 3434.4881 3442.1804 3448.9748 3456.8720 3472.6466 3476.4500 3482.0153 3494.2202 3503.3206 3512.6683 3522.4953 3531.1544 3557.1410 3609.7164 3723.0576 3737.5543 3744.1219 3746.3204 3784.4317 3826.9231 3828.0983 3828.2434 3828.4881 5.4633 7.1856 6.2193 6.4316 7.1938 6.4414 6.2328 6.3227 6.1768 7.7849 6.4537 8.5254 7.8775 7.3586 8.1263 8.3486 7.3160 7.0912 6.9763 7.4956 7.1484 6.1603 6.7408 6.6259 6.9067 6.5218 5.9974 7.1014 6.8277 6.9276 6.4898 6.8469 6.4981 6.3184 6.4400 6.0340 5.4456 6.1163 1.5801 3.4272 2.7273 1.7141 3.1532 4.7291 1.1802 1.1675 5.9328 5.6094 1.0716 1.0913 1.0489 1.1227 1.0885 1.0469 1.0587 1.0558 1.1318 1.2107 1.0713 1.0726 1.6660 2.4719 4.8252 1.9183 1.1705 1.1005 1.0903 1.0712 1.0678 1.0589 1.0774 1.0537 1.0537 1.0518 1.0538 1.0564 1.0457 1.0479 1.0811 1.1628 1.1272 3.1133 1.0699 1.0630 1.0409 1.0484 1.0478 1.0427 1.1802 3.2880 1.1021 1.0999 4.2430 10.0327 1.2543 1.0696 1.0752 1.0746 1.0740 1.0725 1.0716 1.0685 1.0755 1.0728 1.0721 1.0707 1.0729 1.0665 1.0695 1.0639 1.0630 1.0585 1.0614 1.0601 1.0554 1.0628 1.0726 1.0675 1.0666 1.0739 1.0661 1.0731 1.0627 1.0684 1.0819 1.0632 1.0618 1.0631 1.0695 1.0675 1.0660 1.0679 1.0670 1.0653 1.0667 1.0673 1.0675 1.0670 0.0024 0.0024 0.0034 0.0038 0.0054 0.0058 0.0070 0.0098 0.0110 0.0157 0.0145 0.0212 0.0217 0.0221 0.0276 0.0352 0.0363 0.0384 0.0465 0.0617 0.0627 0.0629 0.0756 0.0803 0.0887 0.0851 0.0891 0.1394 0.1402 0.1457 0.1452 0.1642 0.1604 0.1690 0.1785 0.1705 0.1647 0.1925 0.0519 0.1204 0.0965 0.0623 0.1227 0.1977 0.0499 0.0571 0.4361 0.4328 0.0924 0.0986 0.0966 0.1057 0.1094 0.1085 0.1104 0.1149 0.1336 0.1528 0.1380 0.1493 0.2440 0.3709 0.7416 0.3020 0.1897 0.1865 0.1924 0.2083 0.2107 0.2261 0.2394 0.2489 0.2567 0.2640 0.2863 0.2923 0.2985 0.3059 0.3197 0.3567 0.3638 1.0135 0.3757 0.3778 0.3863 0.4161 0.4268 0.4297 0.5317 1.5448 0.5231 0.5454 2.1825 6.6785 1.1094 1.5541 1.6486 1.6498 1.6719 1.6719 1.6735 1.6900 1.7134 1.7132 1.7135 1.7161 1.7275 1.7535 1.7815 7.1302 7.1693 7.1665 7.2265 7.2633 7.2826 7.3860 7.4876 7.4820 7.5093 7.6299 7.5914 7.6658 7.6450 7.7261 7.8649 7.7724 7.8002 7.9258 8.2110 8.7181 8.7733 8.8204 8.8235 8.9895 9.2045 9.2154 9.2176 9.2149 6.2214 1.9319 2.6562 1.3189 9.0692 1.1133 8.3300 2.7485 1.3051 4.1628 2.6014 1.7526 9.2012 2.6661 3.8262 9.1368 2.1282 9.8122 2.2668 8.5293 17.0266 2.7119 1.9013 11.1904 18.0097 51.9965 5.4067 19.0000 49.4713 40.8284 61.0077 110.9872 65.5696 77.1042 42.3435 53.4104 35.1268 20.4459 171.6524 83.6946 45.1521 103.2081 113.5227 16.8714 173.5594 140.5969 9.7196 35.2671 86.8364 126.0331 84.4975 90.8320 14.9140 14.3891 20.7927 62.7704 164.2200 4.3958 269.2387 156.9183 51.9289 19.9664 80.5496 30.4878 41.5303 62.5914 55.3417 334.8068 41.5152 69.5039 652.0299 352.3142 223.6382 294.6455 271.8325 404.3364 91.0575 339.1157 153.0893 124.1014 65.7180 193.7165 508.0048 580.7673 222.9146 488.3658 41.1931 229.4069 45.1255 542.4114 284.6233 79.1962 538.3921 774.2754 175.2046 70.4127 218.8557 191.7884 243.2651 138.4056 30.7028 41.7842 266.5731 115.6179 127.2618 134.0317 176.0720 54.6810 114.7726 1001.5425 120.9775 298.3801 1581.6147 957.8546 1226.7621 1386.4056 814.3475 1081.1868 2436.3334 1556.0899 727.3145 1833.0523 365.1820 1183.8735 667.2845 260.3537 18.5730 722.3798 489.8278 366.7719 166.7841 693.6640 237.8713 345.8777 130.3002 128.1729 128.2248 119.0649 -0.01 0.00 -0.04 -0.00 -0.01 -0.02 -0.02 -0.00 -0.09 0.00 -0.03 -0.02 -0.01 0.05 -0.02 -0.08 -0.09 -0.11 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.03 -0.02 0.10 -0.10 0.38 0.04 0.01 0.15 -0.01 0.01 0.02 0.15 0.16 0.64 -0.08 -0.06 -0.17 -0.09 -0.06 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 0.05 -0.05 0.01 0.04 -0.06 -0.00 0.09 -0.02 0.03 -0.02 -0.01 0.03 -0.03 -0.03 0.11 0.00 0.03 0.03 0.01 0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.02 0.14 -0.06 0.02 0.12 -0.08 0.01 0.12 -0.05 -0.01 0.07 0.02 -0.00 0.04 0.03 -0.01 0.04 0.02 0.04 0.11 -0.02 0.03 0.11 -0.04 0.03 0.09 -0.01 0.02 -0.01 0.01 -0.01 0.04 -0.01 0.04 -0.03 0.10 -0.03 -0.00 0.02 -0.01 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF193/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 CONF193 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 2096.8258000508 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) -0.0591466665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439779 0.000000 1.416282 2.309582 0.000000 1.438259 2.306773 2.314512 0.000000 1.429219 2.379296 2.321590 2.383308 0.000000 3.654347 4.998487 3.124911 3.326574 3.977028 0.000000 4.180035 3.276294 5.161602 5.072396 3.910174 7.733904 0.000000 3.678450 4.419267 4.829826 2.925308 3.371033 4.771476 5.632292 0.000000 2.933328 3.736841 4.030755 1.995299 2.944092 4.091048 5.477743 0.968308 0.000000 4.739774 5.655582 4.100174 5.773979 4.073646 4.748545 6.828716 6.891508 6.533873 0.000000 4.263918 5.346746 3.776485 5.148291 3.502444 4.051014 6.659525 6.046862 5.726182 0.981907 0.000000 3.517634 4.061766 4.800187 3.096124 3.016947 5.275230 4.781822 0.979684 1.525129 6.722801 5.942645 0.000000 4.737882 5.653967 3.837707 5.727289 4.352682 4.431738 7.202637 7.189934 6.718327 0.965248 1.541063 7.100702 0.000000 3.714694 5.035702 2.907194 3.759812 3.938485 0.983253 7.677796 5.364725 4.702484 3.934478 3.340466 5.736275 3.523346 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3.616606 8.834526 3.796021 3.811968 6.842197 5.882119 4.606135 6.967912 4.331204 4.907266 8.174712 7.688610 7.156412 7.200577 6.864596 0.000000 6.111626 7.324704 6.571019 5.181617 5.875573 4.407466 9.168057 3.787914 3.931388 7.733753 6.767013 4.666999 7.881332 5.191776 5.714391 8.439036 7.999838 7.790053 7.866326 7.565207 0.965261 0.000000 5.223190 6.514957 5.664976 4.603353 4.727185 3.769099 8.171290 3.292508 3.450430 6.334727 5.355776 3.980188 6.580829 4.359355 4.836904 7.541926 7.128444 6.280679 6.381180 6.026041 0.980797 1.543460 0.000000 5.181683 4.288997 5.794898 6.339975 4.875033 8.601918 1.816882 7.213438 7.006496 6.755692 6.844077 6.382767 7.124042 8.350307 7.534715 2.791583 3.092933 5.578615 4.860464 6.382974 10.095045 10.541124 9.409985 0.000000 5.827642 4.772202 6.411164 6.933534 5.682223 9.322533 2.343273 7.914723 7.677970 7.588880 7.714732 7.089724 7.897593 9.083501 8.230337 3.272015 3.584451 6.534014 5.812680 7.336515 10.901839 11.323576 10.245797 0.965045 0.000000 4.579684 3.707715 5.018093 5.829246 4.403470 7.923945 2.119027 7.051717 6.730754 6.084241 6.221502 6.303171 6.360133 7.619441 6.769939 2.971054 2.955206 5.440065 4.608980 6.146495 9.709753 10.213573 9.075844 0.984850 1.549619 0.000000 3.611648 4.925785 3.557826 4.071716 2.752498 3.090335 6.448272 4.423897 4.187277 2.809657 1.836896 4.476534 3.178414 2.800404 2.888702 6.203023 5.710383 3.686434 3.478143 3.303903 4.146085 4.988700 3.557192 7.108330 7.999278 6.595250 0.000000 3.559584 4.952384 3.239723 3.858213 3.078530 2.188082 6.928471 4.626624 4.230006 3.025790 2.129325 4.835559 3.094147 1.844679 2.099989 6.643715 6.035737 4.618262 4.323102 4.211041 3.892345 4.791200 3.522656 7.609091 8.454206 7.010669 0.982045 0.000000 2.738737 3.997594 2.911686 3.346076 1.771104 3.219644 5.500822 3.882148 3.584133 3.018687 2.170709 3.804874 3.383015 3.015783 2.808404 5.237652 4.727574 3.512547 3.135041 3.387364 4.441133 5.191331 3.820243 6.237883 7.113521 5.734902 0.983595 1.535346 0.000000 3.713590 3.896553 5.016273 3.946128 2.854832 6.240034 3.414580 2.747934 3.082935 6.401822 5.783949 1.783828 6.921631 6.458232 6.050728 2.757253 2.914696 4.501275 4.322829 5.124927 6.038130 6.226627 5.272238 4.931270 5.680635 5.021618 4.724607 5.319749 3.928587 0.000000 3.683155 3.522993 4.978447 4.134945 2.961793 6.668188 2.455480 3.520567 3.679020 6.501461 6.005926 2.568078 6.996984 6.810313 6.280338 1.825645 2.156801 4.640721 4.320544 5.365810 6.868828 7.093513 6.132539 4.028795 4.736886 4.186702 5.192995 5.770581 4.313644 0.979917 0.000000 4.147202 4.499324 5.311972 4.517869 3.009127 6.362499 3.838012 3.199456 3.620987 6.015887 5.396538 2.335068 6.643215 6.495733 6.160731 3.380719 3.589589 3.706529 3.688540 4.339329 6.017186 6.269106 5.157770 5.108153 5.939628 5.216007 4.398490 5.131250 3.711002 0.981778 1.607704 0.000000 4.621697 5.796394 5.282699 4.410450 3.693734 4.375571 6.827254 2.804870 3.180977 5.511549 4.559380 3.048140 5.984211 4.702351 4.918041 6.285522 6.026108 4.626840 4.813017 4.513566 2.814065 3.242553 1.846560 7.993007 8.872931 7.762346 2.814932 3.281895 2.875386 3.845648 4.719884 3.511004 0.000000 4.143128 5.411227 4.604502 4.132564 3.190222 3.732397 6.642722 3.236746 3.353683 4.566097 3.602880 3.418630 5.013479 3.908027 4.117464 6.192921 5.843468 4.148905 4.232781 3.931764 3.011957 3.667302 2.153083 7.654992 8.550310 7.327412 1.839572 2.348562 2.024870 4.030207 4.783414 3.677433 0.980585 0.000000 4.066871 5.151714 4.914350 3.694133 3.286247 4.291936 6.265377 1.823197 2.249293 5.844707 4.917124 2.132966 6.255249 4.731789 4.817217 5.628708 5.346621 4.965718 5.016639 5.006504 2.911754 3.195429 2.068839 7.580510 8.413106 7.366679 3.162628 3.533260 2.938118 3.217427 4.105150 3.113754 0.982935 1.560003 0.000000 3.596968 3.933438 3.623117 4.938622 2.749927 5.670522 4.138976 5.960915 5.669440 2.794915 2.887546 5.440993 3.315498 5.160588 4.544624 4.450607 4.132352 2.808110 1.830583 3.142278 7.442740 8.145428 6.770263 3.999010 4.876867 3.425501 3.607372 4.141369 3.016858 4.536581 4.297556 4.271651 5.472566 4.772149 5.449228 0.000000 2.706395 3.189775 2.953496 3.999300 1.766577 4.982052 3.807341 5.010627 4.690078 3.065837 2.860308 4.521194 3.510814 4.602203 3.974074 3.913316 3.496929 3.004211 2.126110 3.346138 6.644184 7.307071 5.986969 4.098013 4.980692 3.543374 3.078555 3.586575 2.307268 3.773071 3.615159 3.615902 4.736957 4.077364 4.606716 0.984258 0.000000 3.867124 4.430563 3.573692 5.155816 3.103642 5.287624 5.081313 6.307722 5.967877 1.842947 2.102134 5.913364 2.366535 4.650143 4.110787 5.344334 4.939771 2.985187 2.108178 3.011081 7.274857 8.055140 6.656362 4.914820 5.758603 4.271319 3.236484 3.678396 2.869183 5.223809 5.104113 4.915881 5.506887 4.690687 5.604787 0.980901 1.546619 0.000000 5.130252 5.806861 6.010478 5.542062 3.770591 6.476620 5.325902 4.059171 4.562067 5.549760 4.885191 3.494108 6.322540 6.506387 6.377052 5.045447 5.197581 2.777429 3.210398 3.203702 5.747973 6.095380 4.783732 6.243600 7.156306 6.296440 3.927493 4.825770 3.607895 2.752821 3.377828 1.812909 2.939651 3.086878 3.084894 4.456956 4.002291 4.855813 0.000000 4.857795 5.729584 5.685871 5.093165 3.564427 5.741922 5.785808 3.497362 3.999710 5.377184 4.590372 3.141328 6.078991 5.845716 5.821119 5.401508 5.403967 3.209863 3.577027 3.399129 4.784501 5.149545 3.815853 6.805207 7.718329 6.750396 3.342020 4.177124 3.135008 2.929588 3.709070 2.172176 1.971742 2.197748 2.229472 4.664251 4.091811 4.927590 0.975456 0.000000 5.028261 5.713684 5.738506 5.662056 3.604685 6.378032 5.229154 4.657516 5.002401 4.769566 4.201393 4.095940 5.598925 6.259672 6.092580 5.107096 5.210417 1.796588 2.290032 2.267180 6.107160 6.580853 5.161141 5.890285 6.836818 5.875327 3.573883 4.531150 3.290919 3.217388 3.651226 2.295508 3.343862 3.202530 3.595057 3.722110 3.427203 4.068709 0.982020 1.556682 0.000000 3.635868 2.968450 3.629591 4.997291 3.756752 6.644912 3.262037 6.818803 6.303267 4.964458 5.167596 6.262580 5.020307 6.242858 5.342603 3.770287 3.277109 5.433131 4.474400 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5.782034 4.679105 4.762022 5.571743 4.478154 3.278969 3.734943 2.344200 1.880955 2.088880 2.131244 3.459475 3.201415 2.921128 3.251085 2.311083 3.769334 3.203468 3.080021 3.241411 4.208241 3.660800 3.797861 4.680857 4.707298 0.000000 3.055118 4.218294 3.309720 1.971226 3.583157 2.109244 6.913167 3.151411 2.352635 6.040453 5.263813 3.802092 5.914324 2.950418 2.940861 6.260983 5.515120 6.985653 6.596413 6.927088 3.235653 3.657117 3.363042 8.149045 8.808077 7.614909 3.879401 3.367486 3.589150 5.122151 5.596749 5.499953 3.953721 3.708102 3.424953 6.048177 5.146712 6.003684 6.053884 5.333333 6.234317 6.640486 5.860777 6.391932 0.968949 1.558463 3.882654 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:.2394,.3899,-1.6211;1.4395,.0525,-2.3414;.0721,1.7948,-1.6866;-.85,-.2292,-2.3272;.303,-.016,-.2522;-2.9968,2.0182,-1.1413;3.7773,-1.7029,-.8625;-1.7848,-2.5889,-.8728;-1.665,-1.836,-1.4698;.2027,3.2868,2.1302;-.462,2.5826,1.968;-.8731,-2.7764,-.5673;.0016,3.9675,1.476;-2.492,2.7255,-.6811;-1.6003,2.6386,-1.0525;2.9879,-2.1567,-1.2279;2.4924,-1.4498,-1.6712;1.2346,.084,3.6358;1.6005,.525,2.8385;.562,.6962,3.9605;-4.949,-.7477,.1308;-5.3629,-1.569,-.1622;-4.2122,-1.0295,.7135;5.137,-.6461,-.2833;5.9078,-.7272,-.8582;4.6907,.1857,-.5641;-1.5155,1.1748,1.4364;-2.0139,1.722,.7911;-.8327,.7447,.874;.7291,-2.7996,.2167;1.6473,-2.6502,-.0911;.6666,-2.6359,1.1827;-2.607,-1.4179,1.5396;-2.2972,-.4875,1.535;-2.2919,-1.7988,.6901;2.0828,1.3925,1.3004;1.4678,.8627,.7436;1.5574,2.1854,1.5402;-.0678,-2.2174,2.7865;-.9501,-1.9548,2.4637;.3596,-1.3842,3.0822;3.6306,1.5523,-1.0142;2.9867,1.1348,-1.6067;3.1426,1.6325,-.1668;-3.6414,.5494,-1.9548;-4.0726,.0309,-1.2397;.3893,-.9832,-.1341;-2.7701,.1469,-2.0876; 0.2564632 0.1675441 0.1660671 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= 8.89D-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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49339318275 -1471.49339318 1 1.466650919846e+03 -7.696864581996e+03 2.661939645615e+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. PT283.400S Wed Nov 6 05:38:35 2024 -24.64796 -24.64749 -24.64499 -19.12458 -19.12350 -19.12328 -19.12139 -19.12005 -19.11859 -19.11829 -19.11829 -19.11798 -19.11719 -19.11642 -19.11640 -19.11626 -19.11447 -19.11207 -6.85622 -1.19933 -1.15670 -1.15586 -1.02640 -1.02063 -1.01792 -1.01631 -1.01461 -1.01073 -1.00812 -1.00772 -1.00634 -1.00125 -0.99818 -0.99654 -0.99485 -0.98933 -0.98809 -0.57798 -0.54543 -0.54174 -0.53587 -0.53177 -0.53136 -0.53068 -0.52890 -0.52831 -0.52741 -0.52573 -0.52366 -0.52259 -0.52008 -0.51843 -0.51209 -0.50064 -0.49398 -0.44608 -0.42989 -0.42388 -0.42060 -0.41831 -0.41416 -0.41196 -0.40997 -0.40817 -0.40646 -0.40090 -0.39782 -0.39681 -0.39378 -0.39162 -0.38867 -0.38291 -0.37812 -0.37350 -0.37205 -0.35625 -0.32578 -0.32472 -0.32424 -0.32280 -0.32195 -0.32118 -0.31965 -0.31940 -0.31816 -0.31797 -0.31727 -0.31494 -0.31401 -0.31353 -0.31112 -0.00582 0.01737 0.02140 0.02679 0.04775 0.05783 0.06421 0.06662 0.07014 0.08236 0.08701 0.09730 0.10759 0.10957 0.11434 0.11662 0.11979 0.12550 0.12785 0.13719 0.14130 0.14340 0.14483 0.15118 0.15625 0.15838 0.16480 0.16603 0.16730 0.17003 0.17333 0.17431 0.17765 0.18436 0.18816 0.18866 0.19503 0.20009 0.20155 0.20905 0.21275 0.21680 0.21779 0.22004 0.22421 0.22720 0.23011 0.23387 0.23853 0.24048 0.24631 0.24805 0.24922 0.25226 0.25595 0.25678 0.26129 0.26319 0.26388 0.26783 0.27086 0.27253 0.27490 0.27503 0.27945 0.28400 0.28572 0.28791 0.28818 0.29184 0.29554 0.29791 0.30235 0.30798 0.31435 0.32158 0.32765 0.33001 0.33924 0.34427 0.34686 0.35322 0.36080 0.37122 0.37691 0.37923 0.38655 0.40381 0.41656 0.42257 0.42775 0.43404 0.44578 0.45643 0.46094 0.47218 0.47757 0.48866 0.49499 0.50081 0.50364 0.51075 0.51366 0.51993 0.52907 0.53624 0.54027 0.54158 0.54490 0.55039 0.55290 0.56280 0.56856 0.57763 0.58020 0.58163 0.58868 0.59472 0.59507 0.60643 0.60989 0.61535 0.62404 0.62967 0.63359 0.64173 0.64890 0.66287 0.66758 0.68192 0.68395 0.68752 0.69486 0.69501 0.70094 0.70630 0.72814 0.73546 0.74886 0.75415 0.76573 0.83100 0.94053 0.95169 0.96150 0.96276 0.96761 0.96862 0.98187 0.98369 0.99154 0.99619 1.00205 1.00887 1.01087 1.01741 1.02157 1.03156 1.03643 1.04704 1.05345 1.05677 1.06577 1.07283 1.07792 1.08050 1.08306 1.08612 1.09055 1.09481 1.10002 1.10376 1.10685 1.11076 1.11433 1.11975 1.13080 1.13566 1.14010 1.15065 1.15980 1.16431 1.17322 1.18228 1.20207 1.20604 1.21239 1.23168 1.24470 1.25538 1.26093 1.26636 1.27189 1.28036 1.28889 1.29593 1.30812 1.31839 1.31928 1.32560 1.33039 1.33577 1.33811 1.34470 1.35247 1.35775 1.36149 1.36789 1.37554 1.38222 1.38525 1.38734 1.39131 1.40220 1.40765 1.41335 1.41488 1.41884 1.42744 1.43747 1.44470 1.44850 1.45652 1.47101 1.48284 1.48470 1.48750 1.49024 1.49505 1.50199 1.50649 1.50902 1.52200 1.52878 1.53970 1.54167 1.54359 1.54883 1.55421 1.56765 1.57696 1.59108 1.60219 1.61888 1.62223 1.63745 1.64077 1.64898 1.65452 1.65897 1.66508 1.68354 1.68608 1.69435 1.70560 1.71737 1.71885 1.72934 1.73251 1.74405 1.74968 1.75560 1.76245 1.77450 1.77579 1.78976 1.79393 1.81050 1.82184 1.82539 1.84844 1.88434 1.89423 1.90941 2.02985 2.03641 2.04407 2.05800 2.06624 2.11686 2.12678 2.15344 2.17649 2.18691 2.21442 2.23171 2.25720 2.25846 2.27255 2.27744 2.28927 2.30237 2.31452 2.32769 2.32901 2.35275 2.35979 2.37766 2.39499 2.40054 2.40636 2.42366 2.43842 2.44826 2.45603 2.47852 2.50862 2.51683 2.57594 2.59117 2.60768 2.61560 2.61899 2.65281 2.67925 2.69282 2.70160 2.71953 2.72776 2.73449 2.73859 2.74999 2.75159 2.76009 2.76336 2.76762 2.78208 2.79504 2.79988 2.80765 2.81598 2.81885 2.83855 2.85100 2.85659 2.87906 2.91656 2.94504 3.07824 3.07968 3.08772 3.08833 3.09312 3.09614 3.10262 3.11046 3.11607 3.12035 3.12565 3.12968 3.13250 3.13613 3.13896 3.14245 3.14753 3.14931 3.15607 3.16120 3.16525 3.16850 3.16997 3.17825 3.18396 3.18550 3.19520 3.20947 3.21891 3.22722 3.23674 3.30102 3.31167 3.31681 3.32543 3.32966 3.33496 3.34559 3.35331 3.36204 3.36749 3.37606 3.38689 3.39743 3.41067 3.56907 3.68714 3.69371 3.70425 3.70746 3.71289 3.71981 3.72988 3.73590 3.74136 3.75864 3.78662 3.79507 3.80395 3.81097 3.82118 3.82827 3.83529 3.84819 3.85524 3.85689 3.89274 3.91275 3.92228 3.92491 3.93066 3.93368 3.93471 3.93864 3.94536 3.95082 3.95275 3.96024 3.96456 3.97288 3.97846 3.99615 4.00376 4.01762 4.10299 4.21405 4.23528 4.39212 4.65657 4.67246 5.00893 5.01642 5.02548 5.02721 5.03772 5.04334 5.05251 5.05740 5.06826 5.07376 5.10271 5.18862 5.21120 5.21612 5.23331 5.34958 5.37258 5.38659 5.39105 5.40339 5.40717 5.42504 5.44067 5.45190 5.45856 5.46581 5.46962 5.48967 5.49951 5.53925 5.64866 5.67323 5.68633 5.68726 5.69700 5.70146 5.70948 5.71935 5.72033 5.72633 5.73433 5.74752 5.78624 5.80711 5.83677 6.38341 6.41792 6.43714 6.45481 6.46417 6.49122 6.51472 6.65260 6.70644 14.58843 49.88007 49.88191 49.90035 49.90753 49.92088 49.92596 49.93027 49.93616 49.94142 49.94596 49.95841 49.96567 49.96760 49.99294 50.01818 66.85615 66.87063 66.88364 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 1.007936 -0.430497 -0.431262 -0.456862 -0.970681 0.390505 0.430020 -0.660182 0.281682 -0.707832 0.397436 0.376259 0.307365 -0.737723 0.323508 -0.745143 0.314080 -0.692064 0.393391 0.296988 -0.734160 0.313761 0.400208 -0.767567 0.327564 0.416598 -0.849843 0.406975 0.412498 -0.904978 0.431093 0.442103 -0.806525 0.413034 0.400611 -0.868054 0.427319 0.420522 -0.797351 0.373086 0.405858 -0.712693 0.318044 0.393134 -0.725230 0.422313 0.453243 0.301510 -1.00000 0.6495 2.2163 -0.7295 2.4220 -169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102 -1.6830 2.1008 -0.4177 10.8060 -13.2466 11.1102 91.3911 72.4682 -46.3665 -9.2635 -82.4179 -40.6606 1.4690 21.5779 -11.8968 -15.1248 -4927.7856 -2690.2328 -2658.7890 234.1259 -317.1996 104.9636 7.2010 -165.1205 107.7654 -1396.1576 -1399.9272 -1004.7631 105.1102 19.7347 2.0756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF193 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4933932 RMSD=7.714e-09 Dipole=0.2843478,0.9060485,-0.0787837 Quadrupole=1.0726922,-2.0251504,0.9524582,8.7272231,-8.1709195,9.2634897 PG=C01 [X(B1F3H29O15)] 0 0.4330011539 0.6418394108 -1.4779237821 0 1.7133776265 0.4277478153 -2.1006303401 0 0.2681566018 2.0356253685 -1.2880805628 0 -0.5594577743 0.1922558744 -2.4168005951 0 0.3316351784 -0.0230714843 -0.2168582756 0 -2.8452463665 2.2073857362 -1.0824402724 0 3.862492859 -1.6253260569 -0.7221181647 0 -1.6528403529 -2.3865566617 -1.5731977713 0 -1.4649642343 -1.5345423591 -1.9931919858 0 -0.0732977243 2.7561605372 2.7338179849 0 -0.7100196031 2.1095780639 2.358773344 0 -0.7841150795 -2.6470268169 -1.202722657 0 -0.196633606 3.5545038516 2.2054812681 0 -2.4035625823 2.8022302136 -0.4360180934 0 -1.4729072064 2.7720690567 -0.7073125667 0 3.1254871812 -1.9844779819 -1.2611050588 0 2.6841710977 -1.1957274531 -1.6144073021 0 0.7832080555 -0.6968425328 3.6993637195 0 1.2412026095 -0.1166522127 3.0531898855 0 0.0731591547 -0.1466432809 4.0538998681 0 -4.9243987282 -0.7151121321 -0.6177103504 0 -5.2956755466 -1.4559781897 -1.1126857188 0 -4.2625105237 -1.1185524815 -0.0167924985 0 5.1365633558 -0.7269941749 0.2110502119 0 5.9719500149 -0.7097232295 -0.2717978033 0 4.7237636537 0.1518280179 0.0461339074 0 -1.6842816466 0.8519190912 1.4404633424 0 -2.1032197717 1.5233340898 0.8589950477 0 -0.9361675473 0.5262188513 0.8911872492 0 0.7109401215 -2.8523798025 -0.2515740384 0 1.6590597358 -2.6635607197 -0.4117424911 0 0.5306405016 -2.8779430842 0.7131678427 0 -2.7678261652 -1.690240132 0.9045525205 0 -2.4642318345 -0.7827456505 1.1186335632 0 -2.3499115773 -1.9051239635 0.0412254395 0 1.9027117105 1.0233677948 1.7828375761 0 1.3625831108 0.6234437672 1.0637510807 0 1.348342305 1.7645417364 2.1076497022 0 -0.3952448338 -2.7646100882 2.2676870665 0 -1.2329541076 -2.4276369799 1.8986245611 0 -0.0110006286 -2.0128670478 2.7692873565 0 3.7196446781 1.5996614924 -0.2531440871 0 3.1546452231 1.3173740975 -0.9886388588 0 3.1318983196 1.5232192476 0.5287569527 0 -3.3791573238 0.9368460316 -2.2380645159 0 -3.8915525993 0.297707265 -1.6947983982 0 0.4075858167 -0.9962657608 -0.2799839087 0 -2.4962481623 0.5512006976 -2.3410752901 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:.433,.6418,-1.4779;1.7134,.4277,-2.1006;.2682,2.0356,-1.2881;-.5595,.1923,-2.4168;.3316,-.0231,-.2169;-2.8452,2.2074,-1.0824;3.8625,-1.6253,-.7221;-1.6528,-2.3866,-1.5732;-1.465,-1.5345,-1.9932;-.0733,2.7562,2.7338;-.71,2.1096,2.3588;-.7841,-2.647,-1.2027;-.1966,3.5545,2.2055;-2.4036,2.8022,-.436;-1.4729,2.7721,-.7073;3.1255,-1.9845,-1.2611;2.6842,-1.1957,-1.6144;.7832,-.6968,3.6994;1.2412,-.1167,3.0532;.0732,-.1466,4.0539;-4.9244,-.7151,-.6177;-5.2957,-1.456,-1.1127;-4.2625,-1.1186,-.0168;5.1366,-.727,.211;5.9719,-.7097,-.2718;4.7238,.1518,.0461;-1.6843,.8519,1.4405;-2.1032,1.5233,.859;-.9362,.5262,.8912;.7109,-2.8524,-.2516;1.6591,-2.6636,-.4117;.5306,-2.8779,.7132;-2.7678,-1.6902,.9046;-2.4642,-.7827,1.1186;-2.3499,-1.9051,.0412;1.9027,1.0234,1.7828;1.3626,.6234,1.0638;1.3483,1.7645,2.1077;-.3952,-2.7646,2.2677;-1.233,-2.4276,1.8986;-.011,-2.0129,2.7693;3.7196,1.5997,-.2531;3.1546,1.3174,-.9886;3.1319,1.5232,.5288;-3.3792,.9368,-2.2381;-3.8916,.2977,-1.6948;.4076,-.9963,-.28;-2.4962,.5512,-2.3411; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF193/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 CONF193 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 2096.8258000508 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) -0.0591466665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439779 0.000000 1.416282 2.309582 0.000000 1.438259 2.306773 2.314512 0.000000 1.429219 2.379296 2.321590 2.383308 0.000000 3.654347 4.998487 3.124911 3.326574 3.977028 0.000000 4.180035 3.276294 5.161602 5.072396 3.910174 7.733904 0.000000 3.678450 4.419267 4.829826 2.925308 3.371033 4.771476 5.632292 0.000000 2.933328 3.736841 4.030755 1.995299 2.944092 4.091048 5.477743 0.968308 0.000000 4.739774 5.655582 4.100174 5.773979 4.073646 4.748545 6.828716 6.891508 6.533873 0.000000 4.263918 5.346746 3.776485 5.148291 3.502444 4.051014 6.659525 6.046862 5.726182 0.981907 0.000000 3.517634 4.061766 4.800187 3.096124 3.016947 5.275230 4.781822 0.979684 1.525129 6.722801 5.942645 0.000000 4.737882 5.653967 3.837707 5.727289 4.352682 4.431738 7.202637 7.189934 6.718327 0.965248 1.541063 7.100702 0.000000 3.714694 5.035702 2.907194 3.759812 3.938485 0.983253 7.677796 5.364725 4.702484 3.934478 3.340466 5.736275 3.523346 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4.513566 2.814065 3.242553 1.846560 7.993007 8.872931 7.762346 2.814932 3.281895 2.875386 3.845648 4.719884 3.511004 0.000000 4.143128 5.411227 4.604502 4.132564 3.190222 3.732397 6.642722 3.236746 3.353683 4.566097 3.602880 3.418630 5.013479 3.908027 4.117464 6.192921 5.843468 4.148905 4.232781 3.931764 3.011957 3.667302 2.153083 7.654992 8.550310 7.327412 1.839572 2.348562 2.024870 4.030207 4.783414 3.677433 0.980585 0.000000 4.066871 5.151714 4.914350 3.694133 3.286247 4.291936 6.265377 1.823197 2.249293 5.844707 4.917124 2.132966 6.255249 4.731789 4.817217 5.628708 5.346621 4.965718 5.016639 5.006504 2.911754 3.195429 2.068839 7.580510 8.413106 7.366679 3.162628 3.533260 2.938118 3.217427 4.105150 3.113754 0.982935 1.560003 0.000000 3.596968 3.933438 3.623117 4.938622 2.749927 5.670522 4.138976 5.960915 5.669440 2.794915 2.887546 5.440993 3.315498 5.160588 4.544624 4.450607 4.132352 2.808110 1.830583 3.142278 7.442740 8.145428 6.770263 3.999010 4.876867 3.425501 3.607372 4.141369 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5.119764 3.925899 2.921826 4.333209 1.798555 7.829707 3.803580 3.135579 6.241653 5.443392 4.544262 6.060172 2.771067 3.056965 7.197151 6.457613 7.432851 7.103165 7.258185 2.782496 3.265751 3.152622 9.015765 9.696422 8.455244 4.051097 3.400553 3.991119 5.918891 6.456161 6.208777 4.141419 3.880916 3.785671 6.638771 5.786563 6.474532 6.550291 5.747881 6.717057 7.400826 6.663065 7.098801 0.000000 4.343642 5.621108 4.526473 3.411050 4.485813 2.261993 8.047943 3.497412 3.055243 6.343162 5.462277 4.309265 6.282621 3.173528 3.598255 7.391570 6.743660 7.206907 7.004303 6.997422 1.803522 2.320739 2.226905 9.283811 10.016413 8.790666 3.874153 3.349949 3.933680 5.760979 6.420642 5.953054 3.459960 3.334670 3.200453 6.796619 5.943201 6.638276 6.107638 5.235297 6.350236 7.855175 7.154529 7.468262 0.982947 0.000000 2.029555 2.654743 3.198134 2.629400 0.978192 4.635541 3.539432 2.801904 2.594469 4.836833 4.225914 2.235310 5.220357 4.728158 4.233109 3.053875 2.646377 4.008236 3.546644 4.429023 5.350062 5.782034 4.679105 4.762022 5.571743 4.478154 3.278969 3.734943 2.344200 1.880955 2.088880 2.131244 3.459475 3.201415 2.921128 3.251085 2.311083 3.769334 3.203468 3.080021 3.241411 4.208241 3.660800 3.797861 4.680857 4.707298 0.000000 3.055118 4.218294 3.309720 1.971226 3.583157 2.109244 6.913167 3.151411 2.352635 6.040453 5.263813 3.802092 5.914324 2.950418 2.940861 6.260983 5.515120 6.985653 6.596413 6.927088 3.235653 3.657117 3.363042 8.149045 8.808077 7.614909 3.879401 3.367486 3.589150 5.122151 5.596749 5.499953 3.953721 3.708102 3.424953 6.048177 5.146712 6.003684 6.053884 5.333333 6.234317 6.640486 5.860777 6.391932 0.968949 1.558463 3.882654 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:.2394,.3899,-1.6211;1.4395,.0525,-2.3414;.0721,1.7948,-1.6866;-.85,-.2292,-2.3272;.303,-.016,-.2522;-2.9968,2.0182,-1.1413;3.7773,-1.7029,-.8625;-1.7848,-2.5889,-.8728;-1.665,-1.836,-1.4698;.2027,3.2868,2.1302;-.462,2.5826,1.968;-.8731,-2.7764,-.5673;.0016,3.9675,1.476;-2.492,2.7255,-.6811;-1.6003,2.6386,-1.0525;2.9879,-2.1567,-1.2279;2.4924,-1.4498,-1.6712;1.2346,.084,3.6358;1.6005,.525,2.8385;.562,.6962,3.9605;-4.949,-.7477,.1308;-5.3629,-1.569,-.1622;-4.2122,-1.0295,.7135;5.137,-.6461,-.2833;5.9078,-.7272,-.8582;4.6907,.1857,-.5641;-1.5155,1.1748,1.4364;-2.0139,1.722,.7911;-.8327,.7447,.874;.7291,-2.7996,.2167;1.6473,-2.6502,-.0911;.6666,-2.6359,1.1827;-2.607,-1.4179,1.5396;-2.2972,-.4875,1.535;-2.2919,-1.7988,.6901;2.0828,1.3925,1.3004;1.4678,.8627,.7436;1.5574,2.1854,1.5402;-.0678,-2.2174,2.7865;-.9501,-1.9548,2.4637;.3596,-1.3842,3.0822;3.6306,1.5523,-1.0142;2.9867,1.1348,-1.6067;3.1426,1.6325,-.1668;-3.6414,.5494,-1.9548;-4.0726,.0309,-1.2397;.3893,-.9832,-.1341;-2.7701,.1469,-2.0876; 0.2564632 0.1675441 0.1660671 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= 8.89D-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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49339318275 -1471.49339318 1 1.466650919846e+03 -7.696864581996e+03 2.661939645615e+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. PT32020.300S Wed Nov 6 06:54:56 2024 -24.64796 -24.64749 -24.64499 -19.12458 -19.12350 -19.12328 -19.12139 -19.12005 -19.11859 -19.11829 -19.11829 -19.11798 -19.11719 -19.11642 -19.11640 -19.11626 -19.11447 -19.11207 -6.85622 -1.19933 -1.15670 -1.15586 -1.02640 -1.02063 -1.01792 -1.01631 -1.01461 -1.01073 -1.00812 -1.00772 -1.00634 -1.00125 -0.99818 -0.99654 -0.99485 -0.98933 -0.98809 -0.57798 -0.54543 -0.54174 -0.53587 -0.53177 -0.53136 -0.53068 -0.52890 -0.52831 -0.52741 -0.52573 -0.52366 -0.52259 -0.52008 -0.51843 -0.51209 -0.50064 -0.49398 -0.44608 -0.42989 -0.42388 -0.42060 -0.41831 -0.41416 -0.41196 -0.40997 -0.40817 -0.40646 -0.40090 -0.39782 -0.39681 -0.39378 -0.39162 -0.38867 -0.38291 -0.37812 -0.37350 -0.37205 -0.35625 -0.32578 -0.32472 -0.32424 -0.32280 -0.32195 -0.32118 -0.31965 -0.31940 -0.31816 -0.31797 -0.31727 -0.31494 -0.31401 -0.31353 -0.31112 -0.00582 0.01737 0.02140 0.02679 0.04775 0.05783 0.06421 0.06662 0.07014 0.08236 0.08701 0.09730 0.10759 0.10957 0.11434 0.11662 0.11979 0.12550 0.12785 0.13719 0.14130 0.14340 0.14483 0.15118 0.15625 0.15838 0.16480 0.16603 0.16730 0.17003 0.17333 0.17431 0.17765 0.18436 0.18816 0.18866 0.19503 0.20009 0.20155 0.20905 0.21275 0.21680 0.21779 0.22004 0.22421 0.22720 0.23011 0.23387 0.23853 0.24048 0.24631 0.24805 0.24922 0.25226 0.25595 0.25678 0.26129 0.26319 0.26388 0.26783 0.27086 0.27253 0.27490 0.27503 0.27945 0.28400 0.28572 0.28791 0.28818 0.29184 0.29554 0.29791 0.30235 0.30798 0.31435 0.32158 0.32765 0.33001 0.33924 0.34427 0.34686 0.35322 0.36080 0.37122 0.37691 0.37923 0.38655 0.40381 0.41656 0.42257 0.42775 0.43404 0.44578 0.45643 0.46094 0.47218 0.47757 0.48866 0.49499 0.50081 0.50364 0.51075 0.51366 0.51993 0.52907 0.53624 0.54027 0.54158 0.54490 0.55039 0.55290 0.56280 0.56856 0.57763 0.58020 0.58163 0.58868 0.59472 0.59507 0.60643 0.60989 0.61535 0.62404 0.62967 0.63359 0.64173 0.64890 0.66287 0.66758 0.68192 0.68395 0.68752 0.69486 0.69501 0.70094 0.70630 0.72814 0.73546 0.74886 0.75415 0.76573 0.83100 0.94053 0.95169 0.96150 0.96276 0.96761 0.96862 0.98187 0.98369 0.99154 0.99619 1.00205 1.00887 1.01087 1.01741 1.02157 1.03156 1.03643 1.04704 1.05345 1.05677 1.06577 1.07283 1.07792 1.08050 1.08306 1.08612 1.09055 1.09481 1.10002 1.10376 1.10685 1.11076 1.11433 1.11975 1.13080 1.13566 1.14010 1.15065 1.15980 1.16431 1.17322 1.18228 1.20207 1.20604 1.21239 1.23168 1.24470 1.25538 1.26093 1.26636 1.27189 1.28036 1.28889 1.29593 1.30812 1.31839 1.31928 1.32560 1.33039 1.33577 1.33811 1.34470 1.35247 1.35775 1.36149 1.36789 1.37554 1.38222 1.38525 1.38734 1.39131 1.40220 1.40765 1.41335 1.41488 1.41884 1.42744 1.43747 1.44470 1.44850 1.45652 1.47101 1.48284 1.48470 1.48750 1.49024 1.49505 1.50199 1.50649 1.50902 1.52200 1.52878 1.53970 1.54167 1.54359 1.54883 1.55421 1.56765 1.57696 1.59108 1.60219 1.61888 1.62223 1.63745 1.64077 1.64898 1.65452 1.65897 1.66508 1.68354 1.68608 1.69435 1.70560 1.71737 1.71885 1.72934 1.73251 1.74405 1.74968 1.75560 1.76245 1.77450 1.77579 1.78976 1.79393 1.81050 1.82184 1.82539 1.84844 1.88434 1.89423 1.90941 2.02985 2.03641 2.04407 2.05800 2.06624 2.11686 2.12678 2.15344 2.17649 2.18691 2.21442 2.23171 2.25720 2.25846 2.27255 2.27744 2.28927 2.30237 2.31452 2.32769 2.32901 2.35275 2.35979 2.37766 2.39499 2.40054 2.40636 2.42366 2.43842 2.44826 2.45603 2.47852 2.50862 2.51683 2.57594 2.59117 2.60768 2.61560 2.61899 2.65281 2.67925 2.69282 2.70160 2.71953 2.72776 2.73449 2.73859 2.74999 2.75159 2.76009 2.76336 2.76762 2.78208 2.79504 2.79988 2.80765 2.81598 2.81885 2.83855 2.85100 2.85659 2.87906 2.91656 2.94504 3.07824 3.07968 3.08772 3.08833 3.09312 3.09614 3.10262 3.11046 3.11607 3.12035 3.12565 3.12968 3.13250 3.13613 3.13896 3.14245 3.14753 3.14931 3.15607 3.16120 3.16525 3.16850 3.16997 3.17825 3.18396 3.18550 3.19520 3.20947 3.21891 3.22722 3.23674 3.30102 3.31167 3.31681 3.32543 3.32966 3.33496 3.34559 3.35331 3.36204 3.36749 3.37606 3.38689 3.39743 3.41067 3.56907 3.68714 3.69371 3.70425 3.70746 3.71289 3.71981 3.72988 3.73590 3.74136 3.75864 3.78662 3.79507 3.80395 3.81097 3.82118 3.82827 3.83529 3.84819 3.85524 3.85689 3.89274 3.91275 3.92228 3.92491 3.93066 3.93368 3.93471 3.93864 3.94536 3.95082 3.95275 3.96024 3.96456 3.97288 3.97846 3.99615 4.00376 4.01762 4.10299 4.21405 4.23528 4.39212 4.65657 4.67246 5.00893 5.01642 5.02548 5.02721 5.03772 5.04334 5.05251 5.05740 5.06826 5.07376 5.10271 5.18862 5.21120 5.21612 5.23331 5.34958 5.37258 5.38659 5.39105 5.40339 5.40717 5.42504 5.44067 5.45190 5.45856 5.46581 5.46962 5.48967 5.49951 5.53925 5.64866 5.67323 5.68633 5.68726 5.69700 5.70146 5.70948 5.71935 5.72033 5.72633 5.73433 5.74752 5.78624 5.80711 5.83677 6.38341 6.41792 6.43714 6.45481 6.46417 6.49122 6.51472 6.65260 6.70644 14.58843 49.88007 49.88191 49.90035 49.90753 49.92088 49.92596 49.93027 49.93616 49.94142 49.94596 49.95841 49.96567 49.96760 49.99294 50.01818 66.85615 66.87063 66.88364 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 1.007936 -0.430497 -0.431262 -0.456862 -0.970681 0.390505 0.430020 -0.660182 0.281682 -0.707832 0.397436 0.376259 0.307365 -0.737723 0.323508 -0.745143 0.314080 -0.692064 0.393391 0.296988 -0.734160 0.313761 0.400208 -0.767567 0.327564 0.416598 -0.849843 0.406975 0.412498 -0.904978 0.431093 0.442103 -0.806525 0.413034 0.400611 -0.868054 0.427319 0.420522 -0.797351 0.373086 0.405858 -0.712693 0.318044 0.393134 -0.725230 0.422313 0.453243 0.301510 -1.00000 0.6495 2.2163 -0.7295 2.4220 -169.2500 -165.4662 -167.9847 10.8060 -13.2466 11.1102 -1.6830 2.1008 -0.4177 10.8060 -13.2466 11.1102 91.3911 72.4682 -46.3665 -9.2635 -82.4179 -40.6606 1.4690 21.5779 -11.8968 -15.1248 -4927.7856 -2690.2328 -2658.7890 234.1259 -317.1996 104.9636 7.2010 -165.1205 107.7654 -1396.1576 -1399.9272 -1004.7631 105.1102 19.7347 2.0756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF193 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4933932 RMSD=7.714e-09 Dipole=0.2843478,0.9060485,-0.0787837 Quadrupole=1.0726922,-2.0251504,0.9524582,8.7272231,-8.1709195,9.2634897 PG=C01 [X(B1F3H29O15)] 0 0.4330011539 0.6418394108 -1.4779237821 0 1.7133776265 0.4277478153 -2.1006303401 0 0.2681566018 2.0356253685 -1.2880805628 0 -0.5594577743 0.1922558744 -2.4168005951 0 0.3316351784 -0.0230714843 -0.2168582756 0 -2.8452463665 2.2073857362 -1.0824402724 0 3.862492859 -1.6253260569 -0.7221181647 0 -1.6528403529 -2.3865566617 -1.5731977713 0 -1.4649642343 -1.5345423591 -1.9931919858 0 -0.0732977243 2.7561605372 2.7338179849 0 -0.7100196031 2.1095780639 2.358773344 0 -0.7841150795 -2.6470268169 -1.202722657 0 -0.196633606 3.5545038516 2.2054812681 0 -2.4035625823 2.8022302136 -0.4360180934 0 -1.4729072064 2.7720690567 -0.7073125667 0 3.1254871812 -1.9844779819 -1.2611050588 0 2.6841710977 -1.1957274531 -1.6144073021 0 0.7832080555 -0.6968425328 3.6993637195 0 1.2412026095 -0.1166522127 3.0531898855 0 0.0731591547 -0.1466432809 4.0538998681 0 -4.9243987282 -0.7151121321 -0.6177103504 0 -5.2956755466 -1.4559781897 -1.1126857188 0 -4.2625105237 -1.1185524815 -0.0167924985 0 5.1365633558 -0.7269941749 0.2110502119 0 5.9719500149 -0.7097232295 -0.2717978033 0 4.7237636537 0.1518280179 0.0461339074 0 -1.6842816466 0.8519190912 1.4404633424 0 -2.1032197717 1.5233340898 0.8589950477 0 -0.9361675473 0.5262188513 0.8911872492 0 0.7109401215 -2.8523798025 -0.2515740384 0 1.6590597358 -2.6635607197 -0.4117424911 0 0.5306405016 -2.8779430842 0.7131678427 0 -2.7678261652 -1.690240132 0.9045525205 0 -2.4642318345 -0.7827456505 1.1186335632 0 -2.3499115773 -1.9051239635 0.0412254395 0 1.9027117105 1.0233677948 1.7828375761 0 1.3625831108 0.6234437672 1.0637510807 0 1.348342305 1.7645417364 2.1076497022 0 -0.3952448338 -2.7646100882 2.2676870665 0 -1.2329541076 -2.4276369799 1.8986245611 0 -0.0110006286 -2.0128670478 2.7692873565 0 3.7196446781 1.5996614924 -0.2531440871 0 3.1546452231 1.3173740975 -0.9886388588 0 3.1318983196 1.5232192476 0.5287569527 0 -3.3791573238 0.9368460316 -2.2380645159 0 -3.8915525993 0.297707265 -1.6947983982 0 0.4075858167 -0.9962657608 -0.2799839087 0 -2.4962481623 0.5512006976 -2.3410752901 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:.433,.6418,-1.4779;1.7134,.4277,-2.1006;.2682,2.0356,-1.2881;-.5595,.1923,-2.4168;.3316,-.0231,-.2169;-2.8452,2.2074,-1.0824;3.8625,-1.6253,-.7221;-1.6528,-2.3866,-1.5732;-1.465,-1.5345,-1.9932;-.0733,2.7562,2.7338;-.71,2.1096,2.3588;-.7841,-2.647,-1.2027;-.1966,3.5545,2.2055;-2.4036,2.8022,-.436;-1.4729,2.7721,-.7073;3.1255,-1.9845,-1.2611;2.6842,-1.1957,-1.6144;.7832,-.6968,3.6994;1.2412,-.1167,3.0532;.0732,-.1466,4.0539;-4.9244,-.7151,-.6177;-5.2957,-1.456,-1.1127;-4.2625,-1.1186,-.0168;5.1366,-.727,.211;5.9719,-.7097,-.2718;4.7238,.1518,.0461;-1.6843,.8519,1.4405;-2.1032,1.5233,.859;-.9362,.5262,.8912;.7109,-2.8524,-.2516;1.6591,-2.6636,-.4117;.5306,-2.8779,.7132;-2.7678,-1.6902,.9046;-2.4642,-.7827,1.1186;-2.3499,-1.9051,.0412;1.9027,1.0234,1.7828;1.3626,.6234,1.0638;1.3483,1.7645,2.1077;-.3952,-2.7646,2.2677;-1.233,-2.4276,1.8986;-.011,-2.0129,2.7693;3.7196,1.5997,-.2531;3.1546,1.3174,-.9886;3.1319,1.5232,.5288;-3.3792,.9368,-2.2381;-3.8916,.2977,-1.6948;.4076,-.9963,-.28;-2.4962,.5512,-2.3411; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF193/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 CONF193 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 2096.8258000508 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) -0.0591466665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439779 0.000000 1.416282 2.309582 0.000000 1.438259 2.306773 2.314512 0.000000 1.429219 2.379296 2.321590 2.383308 0.000000 3.654347 4.998487 3.124911 3.326574 3.977028 0.000000 4.180035 3.276294 5.161602 5.072396 3.910174 7.733904 0.000000 3.678450 4.419267 4.829826 2.925308 3.371033 4.771476 5.632292 0.000000 2.933328 3.736841 4.030755 1.995299 2.944092 4.091048 5.477743 0.968308 0.000000 4.739774 5.655582 4.100174 5.773979 4.073646 4.748545 6.828716 6.891508 6.533873 0.000000 4.263918 5.346746 3.776485 5.148291 3.502444 4.051014 6.659525 6.046862 5.726182 0.981907 0.000000 3.517634 4.061766 4.800187 3.096124 3.016947 5.275230 4.781822 0.979684 1.525129 6.722801 5.942645 0.000000 4.737882 5.653967 3.837707 5.727289 4.352682 4.431738 7.202637 7.189934 6.718327 0.965248 1.541063 7.100702 0.000000 3.714694 5.035702 2.907194 3.759812 3.938485 0.983253 7.677796 5.364725 4.702484 3.934478 3.340466 5.736275 3.523346 0.000000 2.960440 4.193994 1.977611 3.226790 3.362994 1.530654 6.914029 5.233885 4.494491 3.714908 3.228277 5.485113 3.274973 0.969861 0.000000 3.767497 2.918508 4.932170 4.433128 3.569759 7.297486 0.981160 4.805360 4.670186 6.976051 6.676521 3.965775 7.330350 7.359602 6.639025 0.000000 2.909131 1.953081 4.047871 3.618212 2.977027 6.514494 1.539213 4.497715 4.180143 6.490618 6.183182 3.782164 6.742053 6.577028 5.817863 0.970417 0.000000 5.359013 5.980790 5.710189 6.324612 3.999335 6.668274 5.467502 6.048915 6.177476 3.686341 3.450059 5.503651 4.611477 6.284934 6.045014 5.634761 5.665572 0.000000 4.664707 5.203958 4.942241 5.767027 3.395480 6.261282 4.837376 5.910280 5.899129 3.175368 3.040655 5.349533 4.032787 5.829130 5.463742 5.064824 5.003301 0.981795 0.000000 5.599309 6.395192 5.773827 6.510378 4.280357 6.359287 6.273428 6.297659 6.392136 3.192231 2.928713 5.883784 4.145833 5.915181 5.794683 6.398720 6.328323 0.965704 1.538391 0.000000 5.593122 6.896757 5.914270 4.807572 5.316530 3.616606 8.834526 3.796021 3.811968 6.842197 5.882119 4.606135 6.967912 4.331204 4.907266 8.174712 7.688610 7.156412 7.200577 6.864596 0.000000 6.111626 7.324704 6.571019 5.181617 5.875573 4.407466 9.168057 3.787914 3.931388 7.733753 6.767013 4.666999 7.881332 5.191776 5.714391 8.439036 7.999838 7.790053 7.866326 7.565207 0.965261 0.000000 5.223190 6.514957 5.664976 4.603353 4.727185 3.769099 8.171290 3.292508 3.450430 6.334727 5.355776 3.980188 6.580829 4.359355 4.836904 7.541926 7.128444 6.280679 6.381180 6.026041 0.980797 1.543460 0.000000 5.181683 4.288997 5.794898 6.339975 4.875033 8.601918 1.816882 7.213438 7.006496 6.755692 6.844077 6.382767 7.124042 8.350307 7.534715 2.791583 3.092933 5.578615 4.860464 6.382974 10.095045 10.541124 9.409985 0.000000 5.827642 4.772202 6.411164 6.933534 5.682223 9.322533 2.343273 7.914723 7.677970 7.588880 7.714732 7.089724 7.897593 9.083501 8.230337 3.272015 3.584451 6.534014 5.812680 7.336515 10.901839 11.323576 10.245797 0.965045 0.000000 4.579684 3.707715 5.018093 5.829246 4.403470 7.923945 2.119027 7.051717 6.730754 6.084241 6.221502 6.303171 6.360133 7.619441 6.769939 2.971054 2.955206 5.440065 4.608980 6.146495 9.709753 10.213573 9.075844 0.984850 1.549619 0.000000 3.611648 4.925785 3.557826 4.071716 2.752498 3.090335 6.448272 4.423897 4.187277 2.809657 1.836896 4.476534 3.178414 2.800404 2.888702 6.203023 5.710383 3.686434 3.478143 3.303903 4.146085 4.988700 3.557192 7.108330 7.999278 6.595250 0.000000 3.559584 4.952384 3.239723 3.858213 3.078530 2.188082 6.928471 4.626624 4.230006 3.025790 2.129325 4.835559 3.094147 1.844679 2.099989 6.643715 6.035737 4.618262 4.323102 4.211041 3.892345 4.791200 3.522656 7.609091 8.454206 7.010669 0.982045 0.000000 2.738737 3.997594 2.911686 3.346076 1.771104 3.219644 5.500822 3.882148 3.584133 3.018687 2.170709 3.804874 3.383015 3.015783 2.808404 5.237652 4.727574 3.512547 3.135041 3.387364 4.441133 5.191331 3.820243 6.237883 7.113521 5.734902 0.983595 1.535346 0.000000 3.713590 3.896553 5.016273 3.946128 2.854832 6.240034 3.414580 2.747934 3.082935 6.401822 5.783949 1.783828 6.921631 6.458232 6.050728 2.757253 2.914696 4.501275 4.322829 5.124927 6.038130 6.226627 5.272238 4.931270 5.680635 5.021618 4.724607 5.319749 3.928587 0.000000 3.683155 3.522993 4.978447 4.134945 2.961793 6.668188 2.455480 3.520567 3.679020 6.501461 6.005926 2.568078 6.996984 6.810313 6.280338 1.825645 2.156801 4.640721 4.320544 5.365810 6.868828 7.093513 6.132539 4.028795 4.736886 4.186702 5.192995 5.770581 4.313644 0.979917 0.000000 4.147202 4.499324 5.311972 4.517869 3.009127 6.362499 3.838012 3.199456 3.620987 6.015887 5.396538 2.335068 6.643215 6.495733 6.160731 3.380719 3.589589 3.706529 3.688540 4.339329 6.017186 6.269106 5.157770 5.108153 5.939628 5.216007 4.398490 5.131250 3.711002 0.981778 1.607704 0.000000 4.621697 5.796394 5.282699 4.410450 3.693734 4.375571 6.827254 2.804870 3.180977 5.511549 4.559380 3.048140 5.984211 4.702351 4.918041 6.285522 6.026108 4.626840 4.813017 4.513566 2.814065 3.242553 1.846560 7.993007 8.872931 7.762346 2.814932 3.281895 2.875386 3.845648 4.719884 3.511004 0.000000 4.143128 5.411227 4.604502 4.132564 3.190222 3.732397 6.642722 3.236746 3.353683 4.566097 3.602880 3.418630 5.013479 3.908027 4.117464 6.192921 5.843468 4.148905 4.232781 3.931764 3.011957 3.667302 2.153083 7.654992 8.550310 7.327412 1.839572 2.348562 2.024870 4.030207 4.783414 3.677433 0.980585 0.000000 4.066871 5.151714 4.914350 3.694133 3.286247 4.291936 6.265377 1.823197 2.249293 5.844707 4.917124 2.132966 6.255249 4.731789 4.817217 5.628708 5.346621 4.965718 5.016639 5.006504 2.911754 3.195429 2.068839 7.580510 8.413106 7.366679 3.162628 3.533260 2.938118 3.217427 4.105150 3.113754 0.982935 1.560003 0.000000 3.596968 3.933438 3.623117 4.938622 2.749927 5.670522 4.138976 5.960915 5.669440 2.794915 2.887546 5.440993 3.315498 5.160588 4.544624 4.450607 4.132352 2.808110 1.830583 3.142278 7.442740 8.145428 6.770263 3.999010 4.876867 3.425501 3.607372 4.141369 3.016858 4.536581 4.297556 4.271651 5.472566 4.772149 5.449228 0.000000 2.706395 3.189775 2.953496 3.999300 1.766577 4.982052 3.807341 5.010627 4.690078 3.065837 2.860308 4.521194 3.510814 4.602203 3.974074 3.913316 3.496929 3.004211 2.126110 3.346138 6.644184 7.307071 5.986969 4.098013 4.980692 3.543374 3.078555 3.586575 2.307268 3.773071 3.615159 3.615902 4.736957 4.077364 4.606716 0.984258 0.000000 3.867124 4.430563 3.573692 5.155816 3.103642 5.287624 5.081313 6.307722 5.967877 1.842947 2.102134 5.913364 2.366535 4.650143 4.110787 5.344334 4.939771 2.985187 2.108178 3.011081 7.274857 8.055140 6.656362 4.914820 5.758603 4.271319 3.236484 3.678396 2.869183 5.223809 5.104113 4.915881 5.506887 4.690687 5.604787 0.980901 1.546619 0.000000 5.130252 5.806861 6.010478 5.542062 3.770591 6.476620 5.325902 4.059171 4.562067 5.549760 4.885191 3.494108 6.322540 6.506387 6.377052 5.045447 5.197581 2.777429 3.210398 3.203702 5.747973 6.095380 4.783732 6.243600 7.156306 6.296440 3.927493 4.825770 3.607895 2.752821 3.377828 1.812909 2.939651 3.086878 3.084894 4.456956 4.002291 4.855813 0.000000 4.857795 5.729584 5.685871 5.093165 3.564427 5.741922 5.785808 3.497362 3.999710 5.377184 4.590372 3.141328 6.078991 5.845716 5.821119 5.401508 5.403967 3.209863 3.577027 3.399129 4.784501 5.149545 3.815853 6.805207 7.718329 6.750396 3.342020 4.177124 3.135008 2.929588 3.709070 2.172176 1.971742 2.197748 2.229472 4.664251 4.091811 4.927590 0.975456 0.000000 5.028261 5.713684 5.738506 5.662056 3.604685 6.378032 5.229154 4.657516 5.002401 4.769566 4.201393 4.095940 5.598925 6.259672 6.092580 5.107096 5.210417 1.796588 2.290032 2.267180 6.107160 6.580853 5.161141 5.890285 6.836818 5.875327 3.573883 4.531150 3.290919 3.217388 3.651226 2.295508 3.343862 3.202530 3.595057 3.722110 3.427203 4.068709 0.982020 1.556682 0.000000 3.635868 2.968450 3.629591 4.997291 3.756752 6.644912 3.262037 6.818803 6.303267 4.964458 5.167596 6.262580 5.020307 6.242858 5.342603 3.770287 3.277109 5.433131 4.474400 5.907374 8.956036 9.557811 8.435600 2.763415 3.225908 1.787189 5.712254 5.928611 4.913081 5.373358 4.737745 5.581438 7.365527 6.767419 7.014962 2.789011 2.871054 3.350165 6.506441 6.736281 6.008591 0.000000 2.846593 2.026132 2.989543 4.135226 3.218979 6.066269 3.038349 6.096944 5.521173 5.132875 5.173818 5.592507 5.141811 5.779607 4.858963 3.313203 2.632226 5.626558 4.696176 6.088193 8.339037 8.894650 7.867174 3.089773 3.544036 2.211648 5.434372 5.576855 4.571042 4.888947 4.291553 5.232804 6.906923 6.357899 6.461057 3.055300 2.811642 3.612436 6.314109 6.450769 5.935809 0.969465 0.000000 3.476729 3.182128 3.429938 4.906514 3.284575 6.228186 3.465804 6.526736 6.069702 4.081142 4.295708 5.976967 4.244602 5.762637 4.928664 3.937967 3.490886 4.527446 3.554809 4.956910 8.439694 9.088122 7.871078 3.030360 3.700380 2.155847 4.947468 5.245524 4.204108 5.061208 4.536840 5.115738 6.728617 6.081291 6.483939 1.825779 2.055794 2.394204 5.818084 6.044645 5.234663 0.981152 1.531463 0.000000 3.898384 5.119764 3.925899 2.921826 4.333209 1.798555 7.829707 3.803580 3.135579 6.241653 5.443392 4.544262 6.060172 2.771067 3.056965 7.197151 6.457613 7.432851 7.103165 7.258185 2.782496 3.265751 3.152622 9.015765 9.696422 8.455244 4.051097 3.400553 3.991119 5.918891 6.456161 6.208777 4.141419 3.880916 3.785671 6.638771 5.786563 6.474532 6.550291 5.747881 6.717057 7.400826 6.663065 7.098801 0.000000 4.343642 5.621108 4.526473 3.411050 4.485813 2.261993 8.047943 3.497412 3.055243 6.343162 5.462277 4.309265 6.282621 3.173528 3.598255 7.391570 6.743660 7.206907 7.004303 6.997422 1.803522 2.320739 2.226905 9.283811 10.016413 8.790666 3.874153 3.349949 3.933680 5.760979 6.420642 5.953054 3.459960 3.334670 3.200453 6.796619 5.943201 6.638276 6.107638 5.235297 6.350236 7.855175 7.154529 7.468262 0.982947 0.000000 2.029555 2.654743 3.198134 2.629400 0.978192 4.635541 3.539432 2.801904 2.594469 4.836833 4.225914 2.235310 5.220357 4.728158 4.233109 3.053875 2.646377 4.008236 3.546644 4.429023 5.350062 5.782034 4.679105 4.762022 5.571743 4.478154 3.278969 3.734943 2.344200 1.880955 2.088880 2.131244 3.459475 3.201415 2.921128 3.251085 2.311083 3.769334 3.203468 3.080021 3.241411 4.208241 3.660800 3.797861 4.680857 4.707298 0.000000 3.055118 4.218294 3.309720 1.971226 3.583157 2.109244 6.913167 3.151411 2.352635 6.040453 5.263813 3.802092 5.914324 2.950418 2.940861 6.260983 5.515120 6.985653 6.596413 6.927088 3.235653 3.657117 3.363042 8.149045 8.808077 7.614909 3.879401 3.367486 3.589150 5.122151 5.596749 5.499953 3.953721 3.708102 3.424953 6.048177 5.146712 6.003684 6.053884 5.333333 6.234317 6.640486 5.860777 6.391932 0.968949 1.558463 3.882654 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:.2394,.3899,-1.6211;1.4395,.0525,-2.3414;.0721,1.7948,-1.6866;-.85,-.2292,-2.3272;.303,-.016,-.2522;-2.9968,2.0182,-1.1413;3.7773,-1.7029,-.8625;-1.7848,-2.5889,-.8728;-1.665,-1.836,-1.4698;.2027,3.2868,2.1302;-.462,2.5826,1.968;-.8731,-2.7764,-.5673;.0016,3.9675,1.476;-2.492,2.7255,-.6811;-1.6003,2.6386,-1.0525;2.9879,-2.1567,-1.2279;2.4924,-1.4498,-1.6712;1.2346,.084,3.6358;1.6005,.525,2.8385;.562,.6962,3.9605;-4.949,-.7477,.1308;-5.3629,-1.569,-.1622;-4.2122,-1.0295,.7135;5.137,-.6461,-.2833;5.9078,-.7272,-.8582;4.6907,.1857,-.5641;-1.5155,1.1748,1.4364;-2.0139,1.722,.7911;-.8327,.7447,.874;.7291,-2.7996,.2167;1.6473,-2.6502,-.0911;.6666,-2.6359,1.1827;-2.607,-1.4179,1.5396;-2.2972,-.4875,1.535;-2.2919,-1.7988,.6901;2.0828,1.3925,1.3004;1.4678,.8627,.7436;1.5574,2.1854,1.5402;-.0678,-2.2174,2.7865;-.9501,-1.9548,2.4637;.3596,-1.3842,3.0822;3.6306,1.5523,-1.0142;2.9867,1.1348,-1.6067;3.1426,1.6325,-.1668;-3.6414,.5494,-1.9548;-4.0726,.0309,-1.2397;.3893,-.9832,-.1341;-2.7701,.1469,-2.0876; 0.2564632 0.1675441 0.1660671 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= 2.10D-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= 1087 1087 1087 1087 1087 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50434763747 -1471.55585900775 -0.051511370283 -1471.55609433394 -0.000235326194 -1471.55625635589 -0.000162021947 -1471.55627164181 -0.000015285922 -1471.55627278484 -0.000001143025 -1471.55627282145 -0.000000036610 -1471.55627283577 -0.000000014318 -1471.55627283578 -0.000000000009 -1471.55627284 9 1.466474039303e+03 -7.697683391167e+03 2.662872455676e+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. PT5977.400S Wed Nov 6 07:07:26 2024 -24.64602 -24.64554 -24.64295 -19.12423 -19.12320 -19.12298 -19.12110 -19.11981 -19.11823 -19.11790 -19.11767 -19.11765 -19.11669 -19.11602 -19.11601 -19.11591 -19.11202 -19.11178 -6.84621 -1.19567 -1.15371 -1.15299 -1.02487 -1.01932 -1.01663 -1.01501 -1.01329 -1.00939 -1.00658 -1.00636 -1.00461 -0.99993 -0.99673 -0.99515 -0.99346 -0.98745 -0.98672 -0.57454 -0.54333 -0.54005 -0.53439 -0.53033 -0.52997 -0.52927 -0.52749 -0.52675 -0.52592 -0.52433 -0.52225 -0.52126 -0.51870 -0.51698 -0.51016 -0.49798 -0.49117 -0.44496 -0.42916 -0.42298 -0.42029 -0.41785 -0.41396 -0.41189 -0.40973 -0.40801 -0.40599 -0.40088 -0.39771 -0.39684 -0.39363 -0.39142 -0.38860 -0.38251 -0.37767 -0.37328 -0.37129 -0.35489 -0.32565 -0.32482 -0.32424 -0.32271 -0.32209 -0.32113 -0.31969 -0.31946 -0.31815 -0.31785 -0.31723 -0.31479 -0.31385 -0.31355 -0.31106 -0.00623 0.01676 0.02078 0.02620 0.04658 0.05678 0.06318 0.06541 0.06910 0.08093 0.08585 0.09601 0.10591 0.10696 0.11262 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0.66601 0.66886 0.67400 0.67965 0.68607 0.68694 0.69227 0.69804 0.70575 0.71019 0.71426 0.72567 0.72724 0.73097 0.73598 0.73871 0.74821 0.75405 0.75611 0.75819 0.76257 0.77224 0.77438 0.78020 0.78216 0.79031 0.80046 0.80453 0.80922 0.81525 0.81887 0.82598 0.82953 0.83376 0.83775 0.84318 0.84693 0.85207 0.85386 0.86117 0.86558 0.87864 0.88766 0.89005 0.89474 0.90429 0.91080 0.91532 0.91906 0.92066 0.92482 0.92952 0.93445 0.94095 0.94336 0.94576 0.95664 0.96335 0.96747 0.97119 0.97831 0.98286 0.98617 0.99306 0.99552 0.99633 0.99918 1.00249 1.00781 1.00989 1.01930 1.02505 1.02625 1.02980 1.03438 1.04031 1.04085 1.04617 1.04932 1.05246 1.05446 1.05644 1.06610 1.06779 1.07136 1.07339 1.07656 1.08346 1.08559 1.08903 1.09179 1.10311 1.10604 1.10803 1.11165 1.11501 1.11710 1.12749 1.13435 1.13700 1.13980 1.14076 1.14991 1.15581 1.16139 1.16392 1.16467 1.17048 1.17246 1.18523 1.19161 1.19337 1.19748 1.20022 1.20391 1.20849 1.21472 1.21992 1.22509 1.23094 1.23889 1.24327 1.24681 1.24907 1.25614 1.25889 1.26617 1.27005 1.27514 1.27972 1.28867 1.29058 1.30349 1.30481 1.30766 1.31371 1.32016 1.32665 1.32868 1.33111 1.33867 1.34395 1.34641 1.35325 1.35563 1.36522 1.36734 1.37642 1.38171 1.38682 1.38883 1.39561 1.40057 1.40840 1.41637 1.42150 1.43301 1.44034 1.44275 1.44891 1.45087 1.45841 1.46478 1.47088 1.47180 1.48093 1.48718 1.49586 1.50652 1.51151 1.52727 1.53278 1.53887 1.54679 1.54836 1.55736 1.56473 1.56826 1.57664 1.58394 1.58737 1.60152 1.60299 1.61152 1.61368 1.63079 1.63431 1.63914 1.64430 1.65394 1.65510 1.66077 1.66890 1.68139 1.69338 1.69965 1.70577 1.71041 1.71984 1.73361 1.74237 1.75448 1.76535 1.76771 1.77232 1.77359 1.80380 1.82427 1.83062 1.83531 1.85558 1.85782 1.87457 1.88516 1.90086 1.91133 1.92469 1.93076 1.94420 1.94944 1.96547 1.97615 1.98524 2.00905 2.01075 2.02345 2.03645 2.05011 2.05511 2.08061 2.09747 2.10524 2.11732 2.12998 2.15692 2.16518 2.17649 2.19424 2.19914 2.20514 2.21783 2.23397 2.24163 2.24378 2.25155 2.26007 2.27623 2.27899 2.28599 2.29403 2.30779 2.31721 2.32201 2.33370 2.35217 2.35504 2.36382 2.38563 2.38654 2.41264 2.51772 2.56420 2.59681 2.61464 2.70760 2.71249 2.72797 2.73492 2.75340 2.75917 2.76433 2.76620 2.77319 2.78652 2.79465 2.80572 2.80661 2.81617 2.82136 2.82639 2.84445 2.85249 2.85911 2.86786 2.87789 2.89158 2.89973 2.90812 2.91733 2.93745 2.94732 2.97871 3.00223 3.01542 3.05696 3.06614 3.12300 3.12841 3.13551 3.14926 3.15332 3.16386 3.17364 3.17957 3.18935 3.20169 3.20902 3.22634 3.23860 3.24846 3.26598 3.26858 3.27637 3.28649 3.28964 3.29251 3.29757 3.30300 3.30837 3.31163 3.32207 3.32921 3.34284 3.34557 3.35640 3.36203 3.36864 3.38197 3.38438 3.39932 3.40079 3.40733 3.41102 3.42363 3.42733 3.43643 3.44492 3.44725 3.46034 3.46730 3.47066 3.47881 3.48307 3.48541 3.49636 3.49803 3.50492 3.50761 3.51525 3.51851 3.52440 3.53017 3.55183 3.55736 3.55860 3.56025 3.56760 3.58494 3.59467 3.59636 3.60713 3.62511 3.63499 3.64184 3.64593 3.66473 3.67769 3.69129 3.71128 3.75589 3.78654 3.79823 3.80396 3.81127 3.82946 3.85184 3.88467 3.89162 3.91104 3.92159 3.92676 3.93708 3.95059 3.97789 3.97999 3.99696 4.00608 4.02863 4.03307 4.04002 4.05146 4.05479 4.06110 4.10504 4.10981 4.12579 4.13893 4.14145 4.14514 4.14854 4.16051 4.16893 4.17027 4.18635 4.19062 4.19801 4.20200 4.21719 4.22116 4.23900 4.24658 4.25681 4.27223 4.29083 4.29674 4.29936 4.31826 4.32643 4.33416 4.34010 4.34521 4.34789 4.35587 4.36881 4.37186 4.39060 4.39840 4.41632 4.43028 4.44925 4.46093 4.47449 4.54407 4.64494 4.65093 4.66377 4.67496 4.68647 4.69160 4.71194 4.71922 4.72253 4.74101 4.74746 4.75935 4.76065 4.76916 4.77307 4.78333 4.78867 4.80799 4.81873 4.82460 4.83094 4.83719 4.84437 4.85120 4.86122 4.87215 4.88263 4.89181 4.90036 4.90324 4.91742 4.93788 4.94065 4.94696 4.95610 4.97477 4.98578 4.99618 5.01660 5.02272 5.02328 5.02611 5.02819 5.03126 5.03318 5.03552 5.04293 5.04598 5.05062 5.05363 5.05807 5.06839 5.07432 5.08589 5.08760 5.09859 5.12329 5.13161 5.15283 5.16584 5.16975 5.18002 5.18876 5.19312 5.19718 5.20450 5.21908 5.22222 5.22782 5.23214 5.24288 5.25165 5.26322 5.27537 5.27744 5.28258 5.28635 5.28848 5.29580 5.29842 5.30025 5.30921 5.31782 5.32596 5.32769 5.33302 5.33827 5.34266 5.35727 5.35776 5.36292 5.36822 5.37276 5.37906 5.38477 5.38983 5.39660 5.40264 5.40422 5.41423 5.42052 5.42212 5.43265 5.43604 5.44319 5.45211 5.45977 5.46209 5.47177 5.47631 5.48176 5.48968 5.49910 5.50689 5.52750 5.53049 5.54495 5.55935 5.57387 5.57619 5.58483 5.58638 5.59038 5.59239 5.59522 5.60065 5.60655 5.60825 5.61100 5.61247 5.61706 5.62128 5.62879 5.63518 5.64170 5.64714 5.66067 5.66170 5.67131 5.68691 5.69140 5.69660 5.70871 5.71490 5.72529 5.73371 5.73666 5.74359 5.75507 5.76284 5.78751 5.81561 5.82703 5.83774 5.84817 5.86058 5.86178 5.87649 5.88049 5.90883 5.91623 5.92282 5.92673 5.94089 5.94818 5.97978 5.99433 6.00485 6.04059 6.18901 6.49932 6.53085 6.54509 6.60308 6.61294 6.64413 6.65152 6.65996 6.66908 6.68845 6.71250 6.74019 6.75898 6.77959 6.79453 6.86655 6.86889 6.91484 6.93981 6.94894 6.96036 6.97298 6.98047 6.98340 6.99246 6.99422 6.99951 7.00501 7.01332 7.01961 7.02533 7.03914 7.04524 7.05147 7.05555 7.06271 7.06891 7.07052 7.08099 7.08869 7.10063 7.10986 7.12097 7.12714 7.13437 7.13885 7.14053 7.15774 7.16530 7.18897 7.27791 7.32057 7.39292 7.41777 7.46996 7.50108 7.68276 8.07343 8.08515 14.36105 14.36401 14.37311 14.37487 14.37723 14.37995 14.38250 14.38450 14.38714 14.38866 14.39143 14.39309 14.39524 14.39637 14.39928 14.40030 14.40176 14.40293 14.40512 14.40965 14.41277 14.41422 14.41819 14.42370 14.43092 14.43419 14.43901 14.44448 14.44939 14.45763 14.46558 14.47004 14.47294 14.47420 14.47862 14.48898 14.49496 14.50413 14.51006 14.52050 14.53816 14.56646 14.57931 14.59084 14.65341 14.67105 14.67282 14.67844 14.68804 14.68848 14.69795 14.70010 14.70810 14.71131 14.71692 14.74156 14.79502 14.80382 14.80651 14.83499 15.02367 15.06404 15.06845 15.07213 15.07676 15.07942 15.08024 15.08141 15.08328 15.08887 15.09547 15.09663 15.10052 15.10373 15.10942 16.08895 19.35142 19.38484 19.38605 19.40003 19.41559 19.42138 19.43860 19.46960 19.49074 19.51486 19.53665 19.58634 19.59549 19.64397 19.65808 50.01145 50.01805 50.03427 50.03907 50.04581 50.05258 50.05830 50.06251 50.06560 50.08086 50.09680 50.11103 50.11962 50.12103 50.28034 67.02437 67.08762 67.09746 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 1.359511 -0.471003 -0.497420 -0.536819 -1.230182 0.428845 0.459250 -0.735569 0.295622 -0.746828 0.455763 0.402010 0.278054 -0.794819 0.344286 -0.821590 0.359875 -0.714510 0.428388 0.279514 -0.766755 0.289660 0.465181 -0.806214 0.297413 0.486084 -0.940170 0.401007 0.532839 -0.904857 0.435566 0.420671 -0.915360 0.434518 0.487668 -0.985757 0.587177 0.413905 -0.860242 0.405052 0.457073 -0.744102 0.312116 0.421742 -0.831786 0.463505 0.526851 0.374838 -1.00000 0.6195 2.0785 -0.4180 2.2087 -166.2898 -162.7437 -165.6508 10.2270 -12.4591 10.7609 -1.3950 2.1511 -0.7561 10.2270 -12.4591 10.7609 85.9455 69.2082 -42.7849 -8.7001 -79.3316 -38.2815 1.7603 21.0158 -10.0688 -14.6929 -4861.8087 -2651.4824 -2626.4294 217.5612 -299.9238 102.1917 8.7181 -155.8040 102.7004 -1374.1476 -1383.3852 -990.0505 99.4718 19.2066 1.9476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF193 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5562728 RMSD=6.453e-09 Dipole=0.2579729,0.8293068,0.0285478 Quadrupole=1.142446,-1.8793667,0.7369206,8.2172732,-7.6340917,9.0058806 PG=C01 [X(B1F3H29O15)] 0 0.4330011539 0.6418394108 -1.4779237821 0 1.7133776265 0.4277478153 -2.1006303401 0 0.2681566018 2.0356253685 -1.2880805628 0 -0.5594577743 0.1922558744 -2.4168005951 0 0.3316351784 -0.0230714843 -0.2168582756 0 -2.8452463665 2.2073857362 -1.0824402724 0 3.862492859 -1.6253260569 -0.7221181647 0 -1.6528403529 -2.3865566617 -1.5731977713 0 -1.4649642343 -1.5345423591 -1.9931919858 0 -0.0732977243 2.7561605372 2.7338179849 0 -0.7100196031 2.1095780639 2.358773344 0 -0.7841150795 -2.6470268169 -1.202722657 0 -0.196633606 3.5545038516 2.2054812681 0 -2.4035625823 2.8022302136 -0.4360180934 0 -1.4729072064 2.7720690567 -0.7073125667 0 3.1254871812 -1.9844779819 -1.2611050588 0 2.6841710977 -1.1957274531 -1.6144073021 0 0.7832080555 -0.6968425328 3.6993637195 0 1.2412026095 -0.1166522127 3.0531898855 0 0.0731591547 -0.1466432809 4.0538998681 0 -4.9243987282 -0.7151121321 -0.6177103504 0 -5.2956755466 -1.4559781897 -1.1126857188 0 -4.2625105237 -1.1185524815 -0.0167924985 0 5.1365633558 -0.7269941749 0.2110502119 0 5.9719500149 -0.7097232295 -0.2717978033 0 4.7237636537 0.1518280179 0.0461339074 0 -1.6842816466 0.8519190912 1.4404633424 0 -2.1032197717 1.5233340898 0.8589950477 0 -0.9361675473 0.5262188513 0.8911872492 0 0.7109401215 -2.8523798025 -0.2515740384 0 1.6590597358 -2.6635607197 -0.4117424911 0 0.5306405016 -2.8779430842 0.7131678427 0 -2.7678261652 -1.690240132 0.9045525205 0 -2.4642318345 -0.7827456505 1.1186335632 0 -2.3499115773 -1.9051239635 0.0412254395 0 1.9027117105 1.0233677948 1.7828375761 0 1.3625831108 0.6234437672 1.0637510807 0 1.348342305 1.7645417364 2.1076497022 0 -0.3952448338 -2.7646100882 2.2676870665 0 -1.2329541076 -2.4276369799 1.8986245611 0 -0.0110006286 -2.0128670478 2.7692873565 0 3.7196446781 1.5996614924 -0.2531440871 0 3.1546452231 1.3173740975 -0.9886388588 0 3.1318983196 1.5232192476 0.5287569527 0 -3.3791573238 0.9368460316 -2.2380645159 0 -3.8915525993 0.297707265 -1.6947983982 0 0.4075858167 -0.9962657608 -0.2799839087 0 -2.4962481623 0.5512006976 -2.3410752901