Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF34 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4173,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7923,1.1596,1.7653;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2489,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521628/Gau-318850.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521628/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF34/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 CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 8 9 10 10 12 13 14 14 16 16 18 18 21 21 22 24 24 26 27 27 27 30 30 30 31 33 33 33 36 36 39 39 39 41 42 42 45 45 2 3 4 5 37 47 48 14 42 16 24 9 12 17 47 10 11 13 18 21 15 38 17 28 19 20 22 23 30 25 26 45 28 29 46 31 32 34 36 34 35 43 37 38 40 41 44 45 43 44 46 48 1.4067 1.4201 1.4132 1.4372 1.8988 0.9854 1.7557 0.9907 1.6851 0.976 1.8628 0.9861 0.9787 1.7921 1.7484 1.7301 0.9667 0.9824 1.8061 1.7773 0.9627 1.7024 0.9766 1.7616 0.9635 0.9631 0.9773 0.9646 1.826 0.9626 0.9787 1.812 0.9845 0.9631 1.8257 0.9889 0.9624 1.7991 1.7011 0.9779 0.964 1.7909 0.9738 0.9889 0.963 0.9773 1.7875 1.8183 0.9801 0.9797 0.9813 0.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 37 37 47 9 9 9 12 12 17 9 9 11 6 6 15 7 7 17 12 12 19 13 13 22 7 7 25 28 28 29 22 22 22 31 31 32 34 34 35 31 31 37 40 40 41 6 6 43 26 26 26 41 41 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 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 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 45 45 45 46 3 4 5 4 5 5 37 47 48 47 48 48 12 17 47 17 47 47 11 13 13 15 38 38 17 28 28 19 20 20 22 23 23 25 26 26 29 46 46 31 32 34 32 34 34 35 43 43 37 38 38 41 44 44 43 44 44 41 46 48 46 48 48 45 107.6072 108.1133 112.3205 107.6857 112.1323 108.8062 134.4114 112.5408 121.8356 91.9658 84.4206 105.0667 106.4191 119.341 98.2127 127.9256 99.3161 97.5076 97.8766 99.2931 103.2493 104.0258 100.5538 100.9358 103.5115 99.1137 98.803 98.5599 99.4481 103.6724 96.9488 100.8448 103.2498 99.1039 91.5127 103.5927 104.2205 93.1387 96.8783 96.6731 116.4764 119.9457 105.739 97.4708 114.8989 104.3575 105.7475 98.7544 97.1169 109.4013 105.0128 103.3978 98.1991 102.4587 107.4354 97.3564 103.7593 126.6054 101.0437 91.6253 128.6135 94.4377 103.1079 163.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 5 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 5 6 7 9 12 13 17 22 26 28 31 34 37 38 41 43 44 47 48 6 7 9 12 13 17 22 26 28 31 34 37 38 41 43 44 47 48 42 24 10 18 21 16 30 45 27 36 33 36 36 45 42 42 8 45 42 24 10 18 21 16 30 45 27 36 33 36 36 45 42 42 8 45 1 3 3 1 1 6 1 2 1 1 1 9 4 1 5 3 11 6 1 3 3 1 1 6 1 2 1 1 1 9 4 1 5 3 11 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0738 174.384 169.9717 173.7815 171.5665 169.4284 173.8992 174.5335 170.9673 176.2955 174.4385 175.4525 166.424 176.5794 173.2666 174.952 181.6367 176.9761 185.0509 173.8013 178.8808 174.6909 175.3438 173.4134 189.6854 176.954 178.4309 176.4988 177.8945 180.0071 184.6962 185.1833 183.3358 181.7994 183.8385 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 48 48 48 1 1 47 47 48 48 1 1 1 37 37 37 47 47 47 12 12 17 17 47 47 9 9 12 12 47 47 9 9 17 17 47 47 9 9 11 11 6 6 15 15 15 15 38 38 17 17 28 28 7 7 17 17 13 13 13 23 23 23 7 7 7 25 25 25 28 29 22 22 31 31 32 32 22 22 32 32 34 34 34 34 35 35 40 40 41 41 40 40 40 44 44 44 26 41 48 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 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 24 24 24 24 24 24 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 45 45 45 45 45 45 45 45 45 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 36 36 36 36 42 42 42 42 24 24 24 24 27 27 27 27 30 30 30 30 30 30 45 45 45 45 45 45 46 46 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 45 45 45 45 45 45 46 46 46 37 47 48 37 47 48 37 47 48 9 12 17 9 12 17 9 12 17 31 38 31 38 31 38 26 41 46 26 41 46 26 41 46 11 13 11 13 11 13 7 28 7 28 7 28 19 20 19 20 19 20 22 23 22 23 31 37 31 37 43 44 43 44 25 26 25 26 29 46 29 46 31 32 34 31 32 34 41 46 48 41 46 48 45 45 35 43 35 43 35 43 37 38 37 38 37 38 6 44 6 44 6 43 6 43 26 46 48 26 46 48 27 27 27 172.4529 55.156 -70.9284 51.1223 -66.1746 167.7409 -67.8877 174.8154 48.731 108.2676 0.3563 -130.7087 -30.8815 -138.7928 90.1422 -114.8097 137.279 6.2139 -7.7457 105.3834 115.0591 -131.8118 -139.8546 -26.7255 76.4992 -50.4976 177.8377 -142.9546 90.0487 -41.616 -52.3404 -179.3372 48.9981 144.3826 40.1195 -56.8436 -161.1067 43.5315 -60.7315 147.0027 46.8981 -60.4672 -160.5717 45.0852 -55.0194 -140.86 -36.137 60.9567 165.6797 -41.4117 63.3113 115.7603 11.4314 16.5117 -87.8172 41.5325 -60.5215 147.7492 45.6953 -118.2904 -11.9214 -14.9265 91.4425 18.2111 -85.3371 117.9744 14.4262 -117.0927 -20.1978 -12.2592 84.6357 -21.787 88.3629 -121.9642 79.4876 -170.3624 -20.6895 172.8263 -24.5987 78.4212 74.2462 -123.1788 -20.1588 -35.8491 68.8902 33.7698 136.0949 -67.3128 35.0123 -177.9875 -75.6624 -66.0206 -173.7172 173.7945 66.0978 54.4604 -53.2362 -18.8073 -120.1098 88.487 -12.8155 -117.8108 -9.0236 -12.744 96.0431 -64.0146 136.3126 28.1246 -163.6446 36.6827 -71.5053 58.3667 -142.6585 -35.9413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2097.5833499053 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= 8.27D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 54 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00098 0.00166 0.00247 0.00289 0.00330 0.00372 0.00388 0.00414 0.00418 0.00448 0.00482 0.00520 0.00598 0.00622 0.00689 0.00790 0.00899 0.00978 0.00993 0.01193 0.01230 0.01326 0.01340 0.01455 0.01727 0.01862 0.01877 0.02099 0.02150 0.02303 0.02507 0.02727 0.02948 0.03097 0.03177 0.03238 0.03590 0.03738 0.03819 0.03940 0.04146 0.04272 0.04389 0.04590 0.04740 0.04798 0.04841 0.05068 0.05154 0.05252 0.05276 0.05341 0.05435 0.05486 0.05635 0.05723 0.05756 0.05963 0.05990 0.06049 0.06123 0.06197 0.06229 0.06273 0.06301 0.06302 0.06409 0.06472 0.06622 0.06726 0.06791 0.06885 0.07082 0.07151 0.07200 0.07329 0.07382 0.07516 0.07674 0.07889 0.08138 0.08360 0.08435 0.08804 0.08868 0.08983 0.09213 0.09425 0.09655 0.09828 0.10273 0.10451 0.10728 0.11403 0.11877 0.12365 0.13237 0.13780 0.16183 0.24056 0.25031 0.27377 0.29568 0.32653 0.40312 0.41485 0.42925 0.43799 0.44394 0.46124 0.47231 0.47581 0.47800 0.48368 0.48912 0.49643 0.49959 0.50282 0.50572 0.50626 0.51154 0.51368 0.51535 0.51708 0.51983 0.53078 0.54338 0.54621 0.54773 0.54839 0.54928 0.54986 0.55050 0.55162 0.55607 0.56337 0.57550 -5.59607525e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.70277 2.70693 2.70677 2.69667 3.39800 1.86090 3.32488 1.86783 3.30770 1.85094 3.49565 1.85828 1.85080 3.40450 3.34948 3.40102 1.83760 1.85748 3.47273 3.43048 1.82550 3.31348 1.85003 3.43819 1.83713 1.82453 1.85090 1.83620 3.45739 1.82387 1.86016 3.37993 1.85764 1.83674 3.61934 1.86629 1.82412 3.43606 3.32120 1.85193 1.83321 3.43872 1.85688 1.86536 1.83347 1.84880 3.44426 3.50644 1.85584 1.85488 1.85001 1.86220 1.85910 1.88872 1.96364 1.87004 1.97391 1.90430 2.23537 1.96855 2.13987 1.69755 1.50198 1.82523 1.88964 2.06148 1.65274 2.28243 1.66891 1.67804 1.72586 1.73248 1.80131 1.83012 1.77379 1.75895 1.82390 1.73229 1.70621 1.69355 1.94610 1.82849 1.65369 1.75522 1.80213 1.89265 1.60459 1.83302 1.83066 1.60094 1.62591 1.69201 2.14972 1.88615 1.85515 1.69598 2.07783 1.83175 1.87764 1.70921 1.73092 1.78364 1.83980 1.79814 1.68448 1.77289 1.82807 1.69951 1.80541 2.19896 1.75408 1.72558 2.26172 1.56004 1.79498 2.75921 3.07259 3.06518 3.06944 2.89845 3.02317 3.01052 2.90523 3.16140 3.05809 2.92409 3.08805 2.98143 3.10385 2.82926 3.02334 2.99056 3.04636 3.08513 3.15623 3.26812 2.89829 3.34901 3.04373 3.16465 3.00009 3.30824 3.06579 3.15643 3.09272 3.22599 3.20641 3.19294 3.23513 3.20250 3.16106 3.23080 3.04057 0.94229 -1.26308 0.93307 -1.16522 2.91260 -1.14629 3.03861 0.83324 1.76840 -0.12948 -2.44230 -0.58947 -2.48735 1.48302 -2.10888 2.27642 -0.03639 -0.20688 1.68145 1.97082 -2.42404 -2.49068 -0.60235 1.54964 -0.66670 -2.94346 -2.41296 1.65389 -0.62287 -0.73680 -2.95315 1.05328 2.39234 0.57455 -0.93154 -2.74933 0.73549 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0.00004 0.00009 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00004 0.00019 -0.00001 0.00000 -0.00012 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00001 -0.00000 -0.00002 0.00005 -0.00002 -0.00007 -0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00002 -0.00000 0.00007 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00002 -0.00007 0.00000 -0.00004 0.00003 -0.00000 0.00007 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00008 -0.00006 0.00003 0.00008 -0.00011 0.00002 0.00008 0.00004 -0.00003 -0.00002 0.00000 0.00003 -0.00005 0.00001 0.00006 0.00005 0.00009 0.00001 -0.00000 -0.00012 -0.00001 -0.00019 -0.00012 -0.00001 -0.00019 -0.00012 -0.00001 -0.00019 -0.00008 -0.00003 -0.00011 0.00008 0.00012 0.00004 0.00013 0.00018 0.00010 0.00004 0.00010 -0.00002 0.00005 0.00001 0.00008 0.00012 0.00009 0.00011 0.00001 -0.00002 -0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00009 0.00000 -0.00002 -0.00004 -0.00006 -0.00002 -0.00008 0.00007 0.00001 -0.00001 -0.00008 -0.00001 0.00001 -0.00008 -0.00006 0.00002 0.00003 -0.00006 -0.00005 -0.00010 -0.00009 -0.00021 -0.00025 -0.00024 -0.00028 0.00019 0.00015 0.00013 0.00010 -0.00003 -0.00001 0.00007 0.00010 -0.00007 -0.00009 -0.00005 -0.00007 0.00004 0.00002 0.00003 0.00009 0.00006 0.00008 0.00000 -0.00005 -0.00004 -0.00001 -0.00005 -0.00005 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00004 -0.00009 -0.00010 -0.00004 -0.00005 0.00011 0.00010 -0.00005 0.00003 -0.00007 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00008 -0.00004 -0.00001 -0.00006 -0.00002 0.00001 0.00003 -0.00000 -0.00004 2.70277 2.70693 2.70677 2.69666 3.39806 1.86091 3.32477 1.86783 3.30778 1.85094 3.49564 1.85828 1.85080 3.40450 3.34939 3.40103 1.83759 1.85748 3.47273 3.43045 1.82550 3.31351 1.85003 3.43816 1.83713 1.82453 1.85090 1.83620 3.45739 1.82387 1.86016 3.37989 1.85764 1.83673 3.61927 1.86630 1.82412 3.43602 3.32115 1.85193 1.83321 3.43868 1.85688 1.86536 1.83347 1.84879 3.44429 3.50649 1.85585 1.85487 1.85002 1.86221 1.85909 1.88872 1.96365 1.87003 1.97392 1.90431 2.23526 1.96857 2.13998 1.69753 1.50193 1.82526 1.88960 2.06145 1.65277 2.28253 1.66886 1.67797 1.72590 1.73249 1.80132 1.83011 1.77380 1.75890 1.82391 1.73233 1.70630 1.69357 1.94608 1.82849 1.65368 1.75527 1.80212 1.89267 1.60453 1.83302 1.83066 1.60091 1.62591 1.69201 2.14968 1.88635 1.85514 1.69598 2.07771 1.83174 1.87763 1.70919 1.73095 1.78372 1.83979 1.79813 1.68446 1.77294 1.82805 1.69944 1.80540 2.19899 1.75406 1.72565 2.26170 1.56001 1.79498 2.75928 3.07258 3.06519 3.06945 2.89849 3.02314 3.01051 2.90516 3.16140 3.05805 2.92412 3.08804 2.98150 3.10381 2.82925 3.02335 2.99054 3.04632 3.08521 3.15617 3.26815 2.89837 3.34890 3.04375 3.16473 3.00013 3.30821 3.06577 3.15643 3.09275 3.22594 3.20643 3.19300 3.23518 3.20259 3.16107 3.23080 3.04045 0.94228 -1.26327 0.93294 -1.16522 2.91241 -1.14642 3.03860 0.83305 1.76833 -0.12951 -2.44241 -0.58939 -2.48723 1.48306 -2.10874 2.27660 -0.03629 -0.20684 1.68155 1.97080 -2.42399 -2.49066 -0.60227 1.54976 -0.66661 -2.94335 -2.41295 1.65386 -0.62288 -0.73682 -2.95320 1.05324 2.39228 0.57446 -0.93153 -2.74935 0.73545 -1.08236 2.54753 0.79638 -0.92301 -2.67416 0.84879 -0.90236 -1.79506 0.07480 1.48302 -2.93030 -0.16811 1.70175 2.23326 0.42020 0.48383 -1.32924 0.93620 -0.86610 2.81066 1.00836 -2.18102 -0.33707 -0.36965 1.47430 0.58115 -1.26239 2.30900 0.46546 -1.97735 -0.36073 -0.13227 1.48435 -0.43167 1.53396 -2.14422 1.32267 -2.99489 -0.38987 2.82411 -0.66734 1.15151 0.93716 -2.55430 -0.73545 -0.74297 1.08993 0.67338 2.46051 -1.05861 0.72852 -3.02323 -1.23611 -1.05595 -2.92486 2.97985 1.11094 0.83275 -1.03616 -0.34642 -2.08963 1.53192 -0.21129 -1.85243 -0.00668 -0.03695 1.80880 -1.45161 1.99903 0.22839 3.13823 0.30568 -1.46496 1.22064 -2.30060 -0.55473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.000826 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.206796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 8 9 10 10 12 13 14 14 16 16 18 18 21 21 22 24 24 26 27 27 27 30 30 30 31 33 33 33 36 36 39 39 39 41 42 42 45 45 2 3 4 5 37 47 48 14 42 16 24 9 12 17 47 10 11 13 18 21 15 38 17 28 19 20 22 23 30 25 26 45 28 29 46 31 32 34 36 34 35 43 37 38 40 41 44 45 43 44 46 48 1.4302 1.4324 1.4324 1.427 1.7981 0.9847 1.7595 0.9884 1.7504 0.9795 1.8498 0.9834 0.9794 1.8016 1.7725 1.7997 0.9724 0.9829 1.8377 1.8153 0.966 1.7534 0.979 1.8194 0.9722 0.9655 0.9795 0.9717 1.8296 0.9652 0.9844 1.7886 0.983 0.972 1.9153 0.9876 0.9653 1.8183 1.7575 0.98 0.9701 1.8197 0.9826 0.9871 0.9702 0.9783 1.8226 1.8555 0.9821 0.9816 0.979 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 37 37 47 9 9 9 12 12 17 9 9 11 6 6 15 7 7 17 12 12 19 13 13 22 7 7 25 28 28 29 22 22 22 31 31 32 34 34 35 31 31 37 40 40 41 6 6 43 26 26 26 41 41 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 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 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 45 45 45 46 3 4 5 4 5 5 37 47 48 47 48 48 12 17 47 17 47 47 11 13 13 15 38 38 17 28 28 19 20 20 22 23 23 25 26 26 29 46 46 31 32 34 32 34 34 35 43 43 37 38 38 41 44 44 43 44 44 41 46 48 46 48 48 45 106.5183 108.2158 112.5083 107.1452 113.0969 109.1086 128.0773 112.7895 122.6056 97.2626 86.0569 104.5779 108.2685 118.1142 94.6951 130.7736 95.6215 96.1444 98.8843 99.2636 103.2076 104.8582 101.6305 100.7802 104.5019 99.2529 97.7584 97.0332 111.5034 104.7646 94.7495 100.5669 103.2545 108.4411 91.9361 105.0245 104.8892 91.7272 93.1577 96.9453 123.1701 108.0686 106.2925 97.1723 119.0508 104.9516 107.5806 97.9303 99.1746 102.1952 105.413 103.0256 96.5135 101.5791 104.7409 97.3749 103.4422 125.9908 100.5012 98.8686 129.5872 89.3834 102.845 158.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 5 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 6 7 9 12 13 17 22 26 28 31 34 37 38 41 43 44 47 48 6 7 9 12 13 17 22 26 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180.85 177.1998 184.8355 183.7139 182.9421 185.3592 183.49 181.1153 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 48 48 48 1 1 47 47 48 48 1 1 1 37 37 37 47 47 47 12 12 17 17 47 47 9 9 12 12 47 47 9 9 17 17 47 47 9 9 11 11 6 6 15 15 15 15 38 38 17 17 28 28 7 7 17 17 13 13 13 23 23 23 7 7 7 25 25 25 28 29 22 22 31 31 32 32 22 22 32 32 34 34 34 34 35 35 40 40 41 41 40 40 40 44 44 44 26 41 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 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 24 24 24 24 24 24 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 45 45 45 45 45 45 45 45 45 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 36 36 36 36 42 42 42 42 24 24 24 24 27 27 27 27 30 30 30 30 30 30 45 45 45 45 45 45 46 46 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 45 45 45 45 45 45 46 46 37 47 48 37 47 48 37 47 48 9 12 17 9 12 17 9 12 17 31 38 31 38 31 38 26 41 46 26 41 46 26 41 46 11 13 11 13 11 13 7 28 7 28 7 28 19 20 19 20 19 20 22 23 22 23 31 37 31 37 43 44 43 44 25 26 25 26 29 46 29 46 31 32 34 31 32 34 41 46 48 41 46 48 45 45 35 43 35 43 35 43 37 38 37 38 37 38 6 44 6 44 6 43 6 43 26 46 48 26 46 48 27 27 174.2118 53.9892 -72.3693 53.4607 -66.7619 166.8796 -65.6778 174.0995 47.741 101.322 -7.4188 -139.9334 -33.7741 -142.5149 84.9705 -120.8298 130.4294 -2.0852 -11.8532 96.34 112.9196 -138.8872 -142.7052 -34.5121 88.7878 -38.1993 -168.6481 -138.2521 94.7607 -35.6881 -42.2157 -169.2029 60.3483 137.0711 32.9193 -53.3731 -157.5249 42.1405 -62.0112 145.9634 45.6337 -52.8889 -153.2185 48.6328 -51.6968 -102.8491 4.2855 84.9749 -167.8905 -9.6333 97.5013 127.9598 24.0781 27.727 -76.1547 53.6527 -49.6095 161.0528 57.7907 -124.9739 -19.3214 -21.1866 84.4658 33.299 -72.3295 132.2917 26.6632 -113.2896 -20.6633 -7.5755 85.0508 -24.7354 87.8882 -122.8563 75.7784 -171.598 -22.3424 161.8098 -38.2331 65.9787 53.6956 -146.3473 -42.1354 -42.5707 62.4473 38.58 140.9755 -60.6541 41.7414 -173.2219 -70.8265 -60.4964 -167.5765 170.735 63.6549 47.7072 -59.3729 -19.8455 -119.7287 87.7764 -12.1068 -106.1374 -0.3811 -2.1182 103.6381 -83.1663 114.5383 13.0866 179.8106 17.5152 -83.9365 69.9363 -131.8148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0584580303 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:.2127,-.0278,-1.9299;1.1458,-.8122,-2.6318;.4018,1.3226,-2.3266;-1.0834,-.4174,-2.337;.3207,-.1941,-.5065;-3.3335,-.4483,1.9159;2.8018,-2.5246,1.2813;2.7883,.4434,.4749;2.5146,1.279,.9214;1.7998,2.6722,1.6572;1.0045,2.2457,2.0036;3.2342,.7068,-.3556;1.4766,3.1296,.8501;-2.7401,-.4364,2.7092;-2.2948,-1.2894,2.6802;3.0785,-1.8705,1.9508;3.0737,-1.026,1.4603;3.7702,1.1577,-2.0203;3.3894,.4139,-2.5;3.1562,1.8791,-2.1942;.7178,3.7816,-.6188;-.2094,3.6856,-.3255;.835,3.0422,-1.2271;2.0306,-3.5577,-.0632;2.2017,-2.9815,-.8151;1.1297,-3.3026,.2217;.6513,-1.6067,3.1997;1.5526,-1.6905,2.8123;.4159,-.6843,3.0539;-1.841,3.127,.2746;-1.5039,2.4407,.9017;-2.3369,3.7516,.8131;-3.3483,1.3808,-1.2669;-2.848,2.0385,-.744;-2.6682,.8407,-1.6854;-.7922,1.1596,1.7654;-.4677,.6603,.9948;-1.5019,.5933,2.1571;-2.8224,-2.6599,-.5549;-2.5005,-2.2004,-1.3376;-2.0457,-2.6685,.0381;-4.2488,-.5455,.5045;-3.9587,.1823,-.0844;-3.8138,-1.3381,.1272;-.3952,-2.5002,.7822;-.161,-2.2779,1.7089;1.2306,-.0152,-.1732;-.1748,-1.6766,.2929; 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5.427527 5.805484 5.728898 5.788450 4.882587 6.615895 6.090998 0.962677 0.000000 5.164158 5.084811 5.971349 6.149676 4.056348 6.567911 0.976016 2.759826 3.361070 4.728336 4.609473 3.462076 5.364556 6.040553 5.453617 0.000000 4.547025 4.528511 5.195745 5.663177 3.484149 6.449308 1.533562 1.792098 2.432271 3.916408 3.909080 2.515084 4.493562 5.975643 5.511665 0.976623 0.000000 3.750945 3.337910 3.386299 5.112561 4.002279 8.278604 5.039668 2.774988 3.200795 4.438520 5.002501 1.806095 4.169957 8.203292 8.054029 5.041638 4.167513 0.000000 3.257538 2.560106 3.127492 4.552248 3.709537 8.089516 4.824814 3.035187 3.635899 4.990896 5.415321 2.169876 4.717749 8.088858 7.876899 5.012461 4.225731 0.963511 0.000000 3.517157 3.387636 2.813160 4.823701 3.896995 8.026533 5.621162 3.052943 3.237068 4.159554 4.731341 2.181904 3.694936 8.010697 7.969450 5.589815 4.669180 0.963135 1.514821 0.000000 4.060219 5.033671 3.010506 4.881370 3.997075 6.382018 6.908140 4.077570 3.444412 2.753530 3.052634 3.981931 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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:-.1669,-.9103,-1.671;-1.231,-.8381,-2.6239;.0369,-2.3006,-1.3927;1.0272,-.4252,-2.2957;-.4288,-.1376,-.5002;3.0628,2.0371,.9659;-3.3786,2.2513,.6122;-2.7462,-.8416,.8111;-2.2592,-1.3529,1.4954;-1.0677,-1.9504,2.7047;-.4464,-1.2025,2.6855;-3.0714,-1.4687,.1327;-.6161,-2.6316,2.1587;2.5409,2.2206,1.785;1.8864,2.8795,1.5193;-3.4423,1.7651,1.4601;-3.2789,.8303,1.2195;-3.4479,-2.2427,-1.4909;-2.7238,-1.8293,-1.9907;-3.2396,-3.1855,-1.4904;.3501,-3.6808,1.0357;1.213,-3.2854,1.2776;.1456,-3.2639,.1822;-2.9885,3.1664,-.9473;-3.2569,2.6207,-1.6968;-2.0239,3.0001,-.8431;-.8698,2.3483,2.3946;-1.794,2.1367,2.1349;-.4096,1.4922,2.4;2.5914,-2.1248,1.594;2.0371,-1.3447,1.8381;3.2258,-2.2415,2.3121;3.4415,-1.1071,-.8683;3.1772,-1.4948,-.0079;2.6109,-.9896,-1.3556;.9243,.0135,1.9128;.5468,-.0432,1.0073;1.5374,.7868,1.8934;1.7955,2.3748,-2.1911;1.5469,1.4611,-2.4025;1.13,2.6354,-1.523;3.9032,1.6263,-.5136;3.8183,.6507,-.5866;3.2264,1.9618,-1.1403;-.3401,2.6003,-.3914;-.383,2.7181,.5795;-1.2889,-.3645,-.0779;-.3833,1.6213,-.4954; 0.2232872 0.2000948 0.1729570 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 6.87D-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= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 -4.70630836e-01 -1.95908655e+00 4.68057896e-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 -0.001196693 -0.000264224 0.008712291 0.009273975 -0.005759185 -0.005187659 0.002327838 0.010129600 -0.001476996 -0.012039712 -0.001980025 -0.000851564 -0.000321365 0.000022195 0.004673121 -0.000824033 0.000173845 -0.000523142 -0.000359025 -0.002244549 -0.001768196 0.001045592 -0.001718789 0.001727734 0.000426420 0.000289935 -0.000178052 0.002585726 0.001341821 0.001644699 -0.004098244 -0.002429565 0.001585717 0.000666649 0.000603845 -0.000498909 -0.000632338 0.001161131 -0.001281030 -0.000809010 0.001284106 0.002559988 0.001899384 -0.003226468 0.000800121 0.001462816 -0.001090680 0.003205883 0.000025634 0.003035634 -0.001966029 0.002742677 -0.000050180 0.001541707 -0.001740608 -0.003404908 -0.001971341 -0.002059091 0.003193312 -0.000735238 0.002310835 0.002785694 0.000509097 -0.003394679 -0.000382508 0.000841886 0.000354725 -0.004219639 -0.003885863 0.002222390 -0.002285757 0.001371557 0.001269820 0.001468818 -0.003359699 -0.003594181 0.000848867 0.001218526 -0.001325157 -0.002351102 0.001503479 0.001925999 -0.000365060 -0.000404312 -0.001923307 0.004231039 -0.000157928 0.000578882 0.000597946 -0.002817876 0.000748481 -0.001381293 0.001888323 -0.001758421 0.002310584 0.001374529 -0.003566691 -0.000048443 -0.000387839 0.001614661 0.002532607 0.001628463 0.004440055 -0.003236319 -0.002814557 0.002112062 0.001804974 0.002375947 0.001913150 -0.002209042 -0.003799083 0.000345414 0.000426704 -0.000280807 -0.003071249 -0.001656448 0.000695992 0.001488349 0.001976492 -0.003974624 0.003299982 -0.000246387 0.002063877 -0.003208738 0.000285267 0.001258216 -0.000037963 0.001883475 -0.001407122 0.000667770 -0.002083168 -0.000862900 -0.001409500 -0.002281663 0.001033336 -0.000487601 -0.000456283 0.000508843 -0.000655236 0.000040386 -0.001443153 0.000763554 0.002943411 -0.002689410 0.012039712 0.002658313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49619320895 -1471.49619380947 -0.000000600526 -1471.49619380778 0.000000001690 -1471.49619381686 -0.000000009079 -1471.49619381702 -0.000000000160 -1471.49619382 5 1.466666808866e+03 -7.722403614860e+03 2.674481255956e+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) PT94957S Wed Nov 6 02:31:37 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 1.014942 -0.460645 -0.482006 -0.438720 -1.044087 0.428219 0.370158 -1.011820 0.475867 -0.695922 0.319731 0.461942 0.359156 -0.749327 0.310929 -0.768562 0.401835 -0.580607 0.302554 0.301548 -0.665338 0.367770 0.311550 -0.673814 0.300442 0.380887 -0.734612 0.407406 0.314182 -0.779603 0.447880 0.333456 -0.704471 0.397801 0.296035 -0.892872 0.404389 0.484551 -0.661653 0.298767 0.367712 -0.809012 0.405660 0.391850 -0.851854 0.414073 0.519084 0.414551 -1.00000 -24.65045 -24.64327 -24.64233 -19.13043 -19.12890 -19.12091 -19.12055 -19.11943 -19.11940 -19.11906 -19.11875 -19.11697 -19.11686 -19.11613 -19.11360 -19.11052 -19.10997 -19.10968 -6.85431 -1.19864 -1.15789 -1.15165 -1.02729 -1.02207 -1.02038 -1.01530 -1.01382 -1.01102 -1.00801 -1.00721 -1.00317 -1.00202 -0.99958 -0.99567 -0.98989 -0.98786 -0.98618 -0.57834 -0.54343 -0.54244 -0.53690 -0.53556 -0.53311 -0.53215 -0.52984 -0.52894 -0.52707 -0.52203 -0.52075 -0.51903 -0.51840 -0.51591 -0.51337 -0.49592 -0.49488 -0.44009 -0.43454 -0.42818 -0.42339 -0.42087 -0.41916 -0.41201 -0.41028 -0.40655 -0.40143 -0.40009 -0.39793 -0.39524 -0.39354 -0.39118 -0.38841 -0.37935 -0.37501 -0.37339 -0.37138 -0.35467 -0.32949 -0.32887 -0.32444 -0.32331 -0.32066 -0.32004 -0.31947 -0.31780 -0.31762 -0.31682 -0.31528 -0.31469 -0.31222 -0.30993 -0.30928 -0.00633 0.01649 0.02110 0.02624 0.05059 0.05752 0.06145 0.06464 0.07252 0.08969 0.09817 0.09966 0.10655 0.10812 0.11072 0.11261 0.11806 0.13086 0.13358 0.13782 0.13955 0.14328 0.14657 0.15075 0.15423 0.15825 0.16200 0.16398 0.16823 0.17075 0.17353 0.18161 0.18613 0.18826 0.19167 0.19397 0.19746 0.19973 0.20127 0.20550 0.21376 0.21421 0.21715 0.22111 0.22298 0.22734 0.23076 0.23617 0.23842 0.24124 0.24357 0.24889 0.25041 0.25312 0.25822 0.26182 0.26441 0.26899 0.26998 0.27152 0.27183 0.27517 0.27656 0.27842 0.28059 0.28129 0.28247 0.28965 0.29185 0.29405 0.29686 0.29726 0.30263 0.30527 0.30610 0.31804 0.32086 0.32955 0.33583 0.33919 0.34466 0.35582 0.35970 0.36881 0.36990 0.38203 0.39375 0.40090 0.42187 0.42863 0.43300 0.45348 0.45789 0.47132 0.47674 0.48081 0.48831 0.48862 0.49279 0.50689 0.51369 0.51449 0.51843 0.52515 0.52707 0.53560 0.54126 0.54542 0.55700 0.55728 0.55943 0.56298 0.56978 0.57651 0.57775 0.57886 0.58303 0.59699 0.60758 0.60819 0.61136 0.62006 0.62842 0.63215 0.63755 0.64696 0.65061 0.65869 0.66517 0.66737 0.67573 0.68384 0.69010 0.69239 0.69714 0.71459 0.71815 0.73714 0.74700 0.77835 0.78214 0.82001 0.95232 0.96371 0.96510 0.97062 0.97338 0.98870 0.99283 0.99924 1.00118 1.00315 1.00778 1.01390 1.02132 1.02533 1.02674 1.03560 1.03980 1.04730 1.05141 1.05283 1.05834 1.06405 1.06943 1.07125 1.07772 1.08616 1.08851 1.09566 1.10235 1.10327 1.10616 1.11596 1.11796 1.12165 1.12857 1.13816 1.14301 1.14456 1.15095 1.16840 1.17269 1.18430 1.20091 1.22298 1.23372 1.23889 1.24139 1.25116 1.25982 1.26350 1.27312 1.27832 1.28800 1.29633 1.30217 1.31494 1.32152 1.32582 1.33131 1.33910 1.34360 1.35330 1.35668 1.36153 1.37295 1.37690 1.38905 1.39179 1.39677 1.40087 1.40576 1.40770 1.41320 1.42185 1.42264 1.43400 1.43954 1.44365 1.44676 1.45037 1.46299 1.46348 1.47145 1.47747 1.48091 1.48116 1.48368 1.49203 1.49909 1.50555 1.51666 1.52703 1.52982 1.54199 1.54877 1.55651 1.56406 1.57100 1.58097 1.59590 1.59775 1.60872 1.61558 1.62922 1.63232 1.64193 1.65329 1.66208 1.67569 1.68775 1.69677 1.69870 1.70593 1.71139 1.72077 1.72339 1.72862 1.74592 1.75084 1.76193 1.76925 1.77457 1.78261 1.79385 1.79693 1.80394 1.81685 1.82865 1.85717 1.86917 1.87801 1.96103 2.02099 2.03814 2.05050 2.06700 2.07932 2.08318 2.14176 2.16711 2.18525 2.22113 2.22676 2.23548 2.25943 2.27314 2.27951 2.29656 2.30261 2.30622 2.31377 2.32991 2.33870 2.35246 2.36739 2.37434 2.38984 2.40536 2.41431 2.42746 2.42932 2.44083 2.45476 2.47432 2.49249 2.51442 2.56787 2.58163 2.59678 2.62169 2.65722 2.68117 2.69458 2.70156 2.70620 2.71327 2.72386 2.73815 2.73989 2.74263 2.74910 2.75704 2.76611 2.77538 2.78349 2.78871 2.80295 2.80790 2.81767 2.83108 2.84386 2.85565 2.86566 2.92102 2.94830 2.98776 3.06981 3.07548 3.08317 3.09132 3.09368 3.10118 3.10749 3.10823 3.11254 3.11805 3.12165 3.12575 3.12909 3.13869 3.14113 3.14722 3.15123 3.15598 3.15757 3.15909 3.16359 3.16610 3.17260 3.18221 3.18634 3.19194 3.19818 3.20815 3.21390 3.24202 3.26543 3.30323 3.31109 3.31914 3.32931 3.33219 3.34263 3.34536 3.35504 3.36037 3.36275 3.37693 3.38034 3.40552 3.40809 3.57346 3.69974 3.70427 3.70568 3.70910 3.71935 3.72233 3.73530 3.74183 3.75769 3.76082 3.76699 3.78273 3.80275 3.80403 3.81577 3.82347 3.84333 3.85369 3.85853 3.86270 3.89844 3.90436 3.91883 3.92591 3.92813 3.93241 3.94042 3.94454 3.94584 3.94779 3.95218 3.95718 3.96266 3.97066 3.98529 3.98673 4.02085 4.05252 4.10952 4.21054 4.23503 4.39536 4.65508 4.67261 5.01739 5.02319 5.02900 5.03800 5.04379 5.04553 5.05120 5.05806 5.07487 5.07708 5.07952 5.11996 5.19865 5.22046 5.23825 5.35471 5.37557 5.38578 5.39925 5.41112 5.41169 5.42886 5.43929 5.44808 5.47077 5.47644 5.47881 5.51262 5.52704 5.56708 5.63194 5.66586 5.67986 5.68382 5.68732 5.69357 5.70204 5.70856 5.72343 5.73340 5.74341 5.74802 5.75403 5.76805 5.82226 6.36639 6.41942 6.42975 6.44341 6.46089 6.48913 6.53366 6.66650 6.69598 14.58852 49.88975 49.89317 49.89779 49.91591 49.92184 49.92210 49.93378 49.93788 49.94588 49.95115 49.96212 49.96870 49.98547 49.99544 50.01055 66.85428 66.86019 66.88619 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 0.982505 -0.429917 -0.466027 -0.421342 -0.989204 0.420873 0.392471 -0.948455 0.452188 -0.695202 0.325638 0.447213 0.351917 -0.740877 0.310762 -0.783410 0.402400 -0.639128 0.316134 0.307989 -0.686452 0.360475 0.322556 -0.711353 0.304913 0.395593 -0.778322 0.404737 0.350224 -0.757840 0.423131 0.337995 -0.714170 0.401404 0.296364 -0.942319 0.454254 0.496021 -0.664176 0.304367 0.350466 -0.784483 0.386830 0.375614 -0.810128 0.384093 0.488848 0.414832 -1.00000 -5.47831431e-02 -1.95237701e+00 5.18839497e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1392 -4.9624 0.1319 4.9662 -187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864 -13.4375 2.6747 10.7628 1.6737 28.4051 -4.6864 -23.8339 -52.7996 -35.7299 1.7244 -119.0483 7.3583 28.4336 -39.2159 -31.6283 -8.2985 -5026.1821 -3748.4994 -2483.9590 -109.8353 342.3175 268.7081 183.2769 182.5349 -47.4582 -1421.0326 -1112.5825 -1104.9782 -159.7730 156.7957 -124.8622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4961938 6.849E-9 1.609E-5 -13.2611861,8.3642708,4.8969153,-2.9617086,-17.7415039,9.2273153 C01 [X(B1F3H29O15)] 0.4743639 1.7295459 -0.7753186 -0.000020023 -0.000068621 0.000046221 -0.000005345 -0.000004350 -0.000005977 0.000009955 0.000039894 -0.000014460 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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:.1217,.141,-1.8708;1.0286,-.5655,-2.7216;.2518,1.529,-2.2001;-1.2123,-.2513,-2.2143;.3468,-.1297,-.4878;-3.3339,-.6105,1.8123;2.8295,-2.4985,1.4796;2.8966,.4623,.3686;2.612,1.308,.7819;1.7227,2.6123,1.6462;.9587,2.0951,1.9533;3.2671,.6622,-.5157;1.3663,3.1011,.8715;-2.7719,-.5668,2.6242;-2.3077,-1.4136,2.6501;3.0926,-1.7418,2.0431;3.1051,-.9753,1.4341;3.6093,.5964,-2.3201;2.761,.2044,-2.5879;3.6078,1.4784,-2.713;.5222,3.805,-.5733;-.3711,3.7628,-.1738;.5333,3.0424,-1.1753;2.076,-3.8427,.4563;2.3659,-3.7297,-.4574;1.1876,-3.4209,.4962;.5807,-1.2564,3.1768;1.4923,-1.3981,2.8376;.3169,-.388,2.8288;-1.9189,3.2003,.6234;-1.5187,2.4773,1.1642;-2.4266,3.7472,1.2357;-3.2447,1.5112,-1.1683;-2.8064,2.1376,-.5553;-2.5202,1.0096,-1.574;-.7192,1.0409,1.7858;-.4456,.6331,.9347;-1.4808,.4992,2.1034;-2.5412,-2.4927,-.9291;-2.1301,-1.8326,-1.5093;-1.8736,-2.6127,-.224;-4.233,-.6443,.3109;-3.9516,.1661,-.1672;-3.7201,-1.3574,-.1271;-.3089,-2.4787,.7643;-.1801,-2.1999,1.6938;1.2784,.0337,-.2139;-.0708,-1.6679,.2573; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF34 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:.1217,.141,-1.8708;1.0286,-.5655,-2.7216;.2518,1.529,-2.2001;-1.2123,-.2513,-2.2143;.3468,-.1297,-.4878;-3.3339,-.6105,1.8123;2.8295,-2.4985,1.4796;2.8966,.4623,.3686;2.612,1.308,.7819;1.7227,2.6123,1.6462;.9587,2.0951,1.9533;3.2671,.6622,-.5157;1.3663,3.1011,.8715;-2.7719,-.5668,2.6242;-2.3077,-1.4136,2.6501;3.0926,-1.7418,2.0431;3.1051,-.9753,1.4341;3.6093,.5964,-2.3201;2.761,.2044,-2.5879;3.6078,1.4784,-2.713;.5222,3.805,-.5733;-.3711,3.7628,-.1738;.5333,3.0424,-1.1753;2.076,-3.8427,.4563;2.3659,-3.7297,-.4574;1.1876,-3.4209,.4962;.5807,-1.2564,3.1768;1.4923,-1.3981,2.8376;.3169,-.388,2.8288;-1.9189,3.2003,.6234;-1.5187,2.4773,1.1642;-2.4266,3.7472,1.2357;-3.2447,1.5112,-1.1683;-2.8064,2.1376,-.5553;-2.5202,1.0096,-1.574;-.7192,1.0409,1.7858;-.4456,.6331,.9347;-1.4808,.4992,2.1034;-2.5412,-2.4927,-.9291;-2.1301,-1.8326,-1.5093;-1.8736,-2.6127,-.224;-4.233,-.6443,.3109;-3.9516,.1661,-.1672;-3.7201,-1.3574,-.1271;-.3089,-2.4787,.7643;-.1801,-2.1999,1.6938;1.2784,.0337,-.2139;-.0708,-1.6679,.2573; Optimization 14H2OBF3OH CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 8 9 10 10 12 13 14 14 16 16 18 18 21 21 22 24 24 26 27 27 27 30 30 30 31 33 33 33 36 36 39 39 39 41 42 42 45 45 2 3 4 5 37 47 48 14 42 16 24 9 12 17 47 10 11 13 18 21 15 38 17 28 19 20 22 23 30 25 26 45 28 29 46 31 32 34 36 34 35 43 37 38 40 41 44 45 43 44 46 48 1.4302 1.4324 1.4324 1.427 1.7981 0.9847 1.7595 0.9884 1.7504 0.9795 1.8498 0.9834 0.9794 1.8016 1.7725 1.7997 0.9724 0.9829 1.8377 1.8153 0.966 1.7534 0.979 1.8194 0.9722 0.9655 0.9795 0.9717 1.8296 0.9652 0.9844 1.7886 0.983 0.972 1.9153 0.9876 0.9653 1.8183 1.7575 0.98 0.9701 1.8197 0.9826 0.9871 0.9702 0.9783 1.8226 1.8555 0.9821 0.9816 0.979 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 37 37 47 9 9 9 12 12 17 9 9 11 6 6 15 7 7 17 12 12 19 13 13 22 7 7 25 28 28 29 22 22 22 31 31 32 34 34 35 31 31 37 40 40 41 6 6 43 26 26 26 41 41 46 27 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 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 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 45 45 45 46 3 4 5 4 5 5 37 47 48 47 48 48 12 17 47 17 47 47 11 13 13 15 38 38 17 28 28 19 20 20 22 23 23 25 26 26 29 46 46 31 32 34 32 34 34 35 43 43 37 38 38 41 44 44 43 44 44 41 46 48 46 48 48 45 106.5183 108.2158 112.5083 107.1452 113.0969 109.1086 128.0773 112.7895 122.6056 97.2626 86.0569 104.5779 108.2685 118.1142 94.6951 130.7736 95.6215 96.1444 98.8843 99.2636 103.2076 104.8582 101.6305 100.7802 104.5019 99.2529 97.7584 97.0332 111.5034 104.7646 94.7495 100.5669 103.2545 108.4411 91.9361 105.0245 104.8892 91.7272 93.1577 96.9453 123.1701 108.0686 106.2925 97.1723 119.0508 104.9516 107.5806 97.9303 99.1746 102.1952 105.413 103.0256 96.5135 101.5791 104.7409 97.3749 103.4422 125.9908 100.5012 98.8686 129.5872 89.3834 102.845 158.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 5 14 16 8 8 10 8 21 24 16 30 30 5 14 39 33 39 5 5 6 7 9 12 13 17 22 26 28 31 34 37 38 41 43 44 47 48 6 7 9 12 13 17 22 26 28 31 34 37 38 41 43 44 47 48 42 24 10 18 21 16 30 45 27 36 33 36 36 45 42 42 8 45 42 24 10 18 21 16 30 45 27 36 33 36 36 45 42 42 8 45 1 3 3 1 1 6 1 2 1 1 1 9 4 1 5 3 11 6 1 3 3 1 1 6 1 2 1 1 1 9 4 1 5 3 11 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.0463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.622 175.8658 166.0692 173.2147 172.4904 166.4573 181.1346 175.2157 167.5379 176.9321 170.8234 177.8376 162.1049 173.2249 171.3466 174.5437 176.765 180.8384 187.2495 166.06 191.8841 174.3931 181.3213 171.8924 189.5482 175.6567 180.85 177.1998 184.8355 183.7139 182.9421 185.3592 183.49 181.1153 185.1115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 48 48 48 1 1 47 47 48 48 1 1 1 37 37 37 47 47 47 12 12 17 17 47 47 9 9 12 12 47 47 9 9 17 17 47 47 9 9 11 11 6 6 15 15 15 15 38 38 17 17 28 28 7 7 17 17 13 13 13 23 23 23 7 7 7 25 25 25 28 29 22 22 31 31 32 32 22 22 32 32 34 34 34 34 35 35 40 40 41 41 40 40 40 44 44 44 26 41 48 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 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 21 21 24 24 24 24 24 24 27 27 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 36 36 36 36 36 36 45 45 45 45 45 45 45 45 45 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 36 36 36 36 42 42 42 42 24 24 24 24 27 27 27 27 30 30 30 30 30 30 45 45 45 45 45 45 46 46 33 33 33 33 33 33 36 36 36 36 36 36 42 42 42 42 42 42 42 42 45 45 45 45 45 45 46 46 46 37 47 48 37 47 48 37 47 48 9 12 17 9 12 17 9 12 17 31 38 31 38 31 38 26 41 46 26 41 46 26 41 46 11 13 11 13 11 13 7 28 7 28 7 28 19 20 19 20 19 20 22 23 22 23 31 37 31 37 43 44 43 44 25 26 25 26 29 46 29 46 31 32 34 31 32 34 41 46 48 41 46 48 45 45 35 43 35 43 35 43 37 38 37 38 37 38 6 44 6 44 6 43 6 43 26 46 48 26 46 48 27 27 27 174.2118 53.9892 -72.3693 53.4607 -66.7619 166.8796 -65.6778 174.0995 47.741 101.322 -7.4188 -139.9334 -33.7741 -142.5149 84.9705 -120.8298 130.4294 -2.0852 -11.8532 96.34 112.9196 -138.8872 -142.7052 -34.5121 88.7878 -38.1993 -168.6481 -138.2521 94.7607 -35.6881 -42.2157 -169.2029 60.3483 137.0711 32.9193 -53.3731 -157.5249 42.1405 -62.0112 145.9634 45.6337 -52.8889 -153.2185 48.6328 -51.6968 -102.8491 4.2855 84.9749 -167.8905 -9.6333 97.5013 127.9598 24.0781 27.727 -76.1547 53.6527 -49.6095 161.0528 57.7907 -124.9739 -19.3214 -21.1866 84.4658 33.299 -72.3295 132.2917 26.6632 -113.2896 -20.6633 -7.5755 85.0508 -24.7354 87.8882 -122.8563 75.7784 -171.598 -22.3424 161.8098 -38.2331 65.9787 53.6956 -146.3473 -42.1354 -42.5707 62.4473 38.58 140.9755 -60.6541 41.7414 -173.2219 -70.8265 -60.4964 -167.5765 170.735 63.6549 47.7072 -59.3729 -19.8455 -119.7287 87.7764 -12.1068 -106.1374 -0.3811 -2.1182 103.6381 -83.1663 114.5383 13.0866 179.8106 17.5152 -83.9365 69.9363 -131.8148 -31.7812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00048 0.00052 0.00072 0.00075 0.00109 0.00146 0.00158 0.00194 0.00198 0.00214 0.00248 0.00279 0.00302 0.00322 0.00346 0.00391 0.00408 0.00420 0.00433 0.00456 0.00495 0.00524 0.00563 0.00575 0.00588 0.00632 0.00664 0.00669 0.00708 0.00754 0.00808 0.00825 0.00864 0.00876 0.00918 0.00923 0.00973 0.01014 0.01038 0.01072 0.01090 0.01121 0.01153 0.01173 0.01180 0.01214 0.01268 0.01274 0.01326 0.01346 0.01376 0.01398 0.01454 0.01465 0.01494 0.01508 0.01544 0.01559 0.01596 0.01674 0.01719 0.01735 0.01768 0.01801 0.01833 0.01896 0.01938 0.02015 0.02058 0.02176 0.02246 0.02324 0.02364 0.02465 0.02693 0.02779 0.03022 0.03151 0.03635 0.03994 0.04171 0.04356 0.04567 0.04763 0.05097 0.05568 0.05624 0.05959 0.06179 0.06238 0.06463 0.06967 0.07058 0.07521 0.07874 0.08237 0.08646 0.09683 0.11026 0.16462 0.18260 0.19697 0.20505 0.24797 0.27861 0.32698 0.36892 0.39147 0.40009 0.41320 0.42241 0.42765 0.43106 0.43519 0.43942 0.44928 0.45175 0.45656 0.45771 0.46067 0.46544 0.46913 0.47115 0.47409 0.47543 0.48409 0.48554 0.48763 0.49042 0.49305 0.49858 0.50266 0.52305 0.52558 0.52664 0.52704 0.53761 Angle between quadratic step and forces= 74.96 degrees. 1 2 3 0.00790678 0.00003995 0.00000000 0.00002173 0.00000529 0.00000529 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.70277 2.70693 2.70677 2.69667 3.39800 1.86090 3.32488 1.86783 3.30770 1.85094 3.49565 1.85828 1.85080 3.40450 3.34948 3.40102 1.83760 1.85748 3.47273 3.43048 1.82550 3.31348 1.85003 3.43819 1.83713 1.82453 1.85090 1.83620 3.45739 1.82387 1.86016 3.37993 1.85764 1.83674 3.61934 1.86629 1.82412 3.43606 3.32120 1.85193 1.83321 3.43872 1.85688 1.86536 1.83347 1.84880 3.44426 3.50644 1.85584 1.85488 1.85001 1.86220 1.85910 1.88872 1.96364 1.87004 1.97391 1.90430 2.23537 1.96855 2.13987 1.69755 1.50198 1.82523 1.88964 2.06148 1.65274 2.28243 1.66891 1.67804 1.72586 1.73248 1.80131 1.83012 1.77379 1.75895 1.82390 1.73229 1.70621 1.69355 1.94610 1.82849 1.65369 1.75522 1.80213 1.89265 1.60459 1.83302 1.83066 1.60094 1.62591 1.69201 2.14972 1.88615 1.85515 1.69598 2.07783 1.83175 1.87764 1.70921 1.73092 1.78364 1.83980 1.79814 1.68448 1.77289 1.82807 1.69951 1.80541 2.19896 1.75408 1.72558 2.26172 1.56004 1.79498 2.75921 3.07259 3.06518 3.06944 2.89845 3.02317 3.01052 2.90523 3.16140 3.05809 2.92409 3.08805 2.98143 3.10385 2.82926 3.02334 2.99056 3.04636 3.08513 3.15623 3.26812 2.89829 3.34901 3.04373 3.16465 3.00009 3.30824 3.06579 3.15643 3.09272 3.22599 3.20641 3.19294 3.23513 3.20250 3.16106 3.23080 3.04057 0.94229 -1.26308 0.93307 -1.16522 2.91260 -1.14629 3.03861 0.83324 1.76840 -0.12948 -2.44230 -0.58947 -2.48735 1.48302 -2.10888 2.27642 -0.03639 -0.20688 1.68145 1.97082 -2.42404 -2.49068 -0.60235 1.54964 -0.66670 -2.94346 -2.41296 1.65389 -0.62287 -0.73680 -2.95315 1.05328 2.39234 0.57455 -0.93154 -2.74933 0.73549 -1.08230 2.54754 0.79646 -0.92308 -2.67417 0.84880 -0.90228 -1.79506 0.07480 1.48309 -2.93024 -0.16813 1.70172 2.23332 0.42024 0.48393 -1.32915 0.93642 -0.86585 2.81090 1.00864 -2.18121 -0.33722 -0.36978 1.47421 0.58118 -1.26239 2.30893 0.46536 -1.97728 -0.36064 -0.13222 1.48442 -0.43171 1.53394 -2.14425 1.32258 -2.99495 -0.38995 2.82411 -0.66729 1.15155 0.93717 -2.55424 -0.73540 -0.74300 1.08991 0.67335 2.46049 -1.05861 0.72852 -3.02329 -1.23615 -1.05586 -2.92476 2.97989 1.11099 0.83265 -1.03625 -0.34637 -2.08966 1.53199 -0.21130 -1.85245 -0.00665 -0.03697 1.80883 -1.45153 1.99907 0.22840 3.13829 0.30570 -1.46497 1.22062 -2.30060 -0.55469 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 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Displacement|RMS Displacement| 0.000044 0.000008 0.044593 0.007914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.189004e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2109.8046210255 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) -0.0594645765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.430243 0.000000 1.432448 2.294016 0.000000 1.432362 2.319061 2.305054 0.000000 1.427014 2.375839 2.385801 2.329437 0.000000 5.106013 6.292083 5.790884 4.565514 4.366844 0.000000 5.052121 4.962846 6.033704 5.918726 3.955508 6.454612 0.000000 3.580235 3.754376 3.838134 4.905540 2.754229 6.484969 3.163118 0.000000 3.820978 4.276874 3.809419 5.102368 2.968242 6.332175 3.876034 0.983359 0.000000 4.586911 5.445951 4.258104 5.631925 3.737118 5.998664 5.231911 2.762745 1.799743 0.000000 4.375225 5.379479 4.251008 5.252432 3.359074 5.076091 4.982493 2.988792 2.173759 0.972414 0.000000 3.464256 3.374004 3.560990 4.876981 3.025910 7.114264 3.763343 0.979401 1.590607 3.295770 3.671268 0.000000 4.222643 5.144712 3.626023 5.235425 3.650324 6.062443 5.819420 3.091547 2.185128 0.982936 1.532489 3.389021 0.000000 5.392483 6.559105 6.067037 5.093443 4.427414 0.988415 6.034615 6.186987 5.991266 5.591483 4.631721 6.916560 5.800848 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0.2232872 0.2000948 0.1729570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 6.87D-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= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49619381699 -1471.49619382 1 1.466666821931e+03 -7.722403601618e+03 2.674481229649e+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= 800000000 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= 7.30D+01 1.24D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 2.90D+00 1.33D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.47D-02 2.27D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.35D-04 9.23D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.47D-07 3.65D-05. 90 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.35D-10 1.19D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.12D-13 3.68D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.46D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 819 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.897 -0.009 187.613 0.961 -0.350 187.355 176.747 -0.448 175.777 1.910 -0.023 174.775 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28039.600S Wed Nov 6 03:30:13 2024 -24.65045 -24.64327 -24.64233 -19.13043 -19.12890 -19.12091 -19.12055 -19.11943 -19.11940 -19.11906 -19.11875 -19.11697 -19.11686 -19.11613 -19.11360 -19.11052 -19.10997 -19.10968 -6.85431 -1.19864 -1.15789 -1.15165 -1.02729 -1.02207 -1.02038 -1.01530 -1.01382 -1.01102 -1.00801 -1.00721 -1.00318 -1.00202 -0.99958 -0.99567 -0.98989 -0.98786 -0.98618 -0.57834 -0.54343 -0.54244 -0.53690 -0.53556 -0.53311 -0.53215 -0.52984 -0.52894 -0.52707 -0.52203 -0.52075 -0.51903 -0.51840 -0.51591 -0.51337 -0.49592 -0.49488 -0.44009 -0.43454 -0.42818 -0.42339 -0.42087 -0.41916 -0.41201 -0.41028 -0.40655 -0.40143 -0.40009 -0.39793 -0.39524 -0.39354 -0.39118 -0.38841 -0.37935 -0.37501 -0.37339 -0.37138 -0.35467 -0.32949 -0.32887 -0.32444 -0.32331 -0.32066 -0.32004 -0.31947 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1.59590 1.59775 1.60872 1.61558 1.62922 1.63232 1.64193 1.65329 1.66208 1.67569 1.68775 1.69677 1.69870 1.70593 1.71139 1.72077 1.72339 1.72862 1.74592 1.75084 1.76193 1.76925 1.77457 1.78261 1.79385 1.79693 1.80394 1.81685 1.82865 1.85717 1.86917 1.87801 1.96103 2.02099 2.03814 2.05050 2.06700 2.07932 2.08318 2.14176 2.16711 2.18525 2.22113 2.22676 2.23548 2.25943 2.27314 2.27951 2.29656 2.30261 2.30622 2.31377 2.32991 2.33870 2.35246 2.36739 2.37434 2.38984 2.40536 2.41431 2.42746 2.42932 2.44083 2.45476 2.47432 2.49249 2.51442 2.56787 2.58163 2.59678 2.62169 2.65722 2.68117 2.69458 2.70156 2.70620 2.71327 2.72386 2.73815 2.73989 2.74263 2.74910 2.75704 2.76611 2.77538 2.78349 2.78871 2.80295 2.80790 2.81767 2.83108 2.84386 2.85565 2.86566 2.92102 2.94830 2.98776 3.06981 3.07548 3.08317 3.09132 3.09368 3.10118 3.10749 3.10823 3.11254 3.11805 3.12165 3.12575 3.12909 3.13869 3.14113 3.14722 3.15123 3.15598 3.15757 3.15909 3.16359 3.16610 3.17260 3.18221 3.18634 3.19194 3.19818 3.20815 3.21390 3.24202 3.26543 3.30323 3.31109 3.31914 3.32931 3.33219 3.34263 3.34536 3.35504 3.36037 3.36275 3.37693 3.38034 3.40552 3.40809 3.57346 3.69974 3.70427 3.70568 3.70910 3.71935 3.72233 3.73530 3.74183 3.75769 3.76082 3.76699 3.78273 3.80275 3.80403 3.81577 3.82347 3.84333 3.85369 3.85853 3.86270 3.89844 3.90436 3.91883 3.92591 3.92813 3.93241 3.94042 3.94454 3.94584 3.94779 3.95218 3.95718 3.96266 3.97066 3.98529 3.98673 4.02085 4.05252 4.10952 4.21054 4.23503 4.39536 4.65508 4.67261 5.01739 5.02319 5.02900 5.03800 5.04379 5.04553 5.05120 5.05806 5.07487 5.07708 5.07952 5.11996 5.19865 5.22046 5.23825 5.35471 5.37557 5.38578 5.39925 5.41112 5.41169 5.42886 5.43929 5.44808 5.47077 5.47644 5.47881 5.51262 5.52704 5.56708 5.63194 5.66586 5.67986 5.68382 5.68732 5.69357 5.70204 5.70856 5.72343 5.73340 5.74341 5.74802 5.75403 5.76805 5.82226 6.36639 6.41942 6.42975 6.44341 6.46089 6.48913 6.53366 6.66650 6.69598 14.58852 49.88975 49.89317 49.89779 49.91591 49.92184 49.92210 49.93378 49.93788 49.94588 49.95114 49.96212 49.96870 49.98547 49.99544 50.01055 66.85428 66.86019 66.88619 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 0.982505 -0.429918 -0.466027 -0.421342 -0.989204 0.420873 0.392471 -0.948455 0.452188 -0.695203 0.325638 0.447214 0.351917 -0.740878 0.310762 -0.783410 0.402400 -0.639128 0.316134 0.307989 -0.686452 0.360475 0.322556 -0.711353 0.304913 0.395593 -0.778323 0.404737 0.350225 -0.757841 0.423132 0.337996 -0.714169 0.401404 0.296363 -0.942319 0.454254 0.496021 -0.664176 0.304366 0.350466 -0.784483 0.386830 0.375614 -0.810126 0.384093 0.488848 0.414832 -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 0.982505 -0.429918 -0.466027 -0.421342 -0.500357 -0.049054 -0.017647 -0.009242 0.011460 -0.015005 -0.003422 -0.010847 -0.023361 0.003286 -0.016402 0.007956 -0.009344 -0.022039 -0.011202 -1.00000 -5.47811005e-02 -1.95237621e+00 5.18824991e-02 1.90897356e+02 -8.57118294e-03 1.87612897e+02 9.60559252e-01 -3.50386135e-01 1.87354882e+02 -10.9473 -7.8657 -0.0008 -0.0004 0.0005 6.1805 13.1622 27.1039 28.9228 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 12.1921 26.5593 28.5535 36.8984 37.7571 39.1149 45.6942 50.6369 55.6162 59.4444 59.8421 61.3561 65.8468 71.5617 74.1339 81.2089 90.4990 103.9866 115.7501 127.9607 129.0939 141.1082 147.5555 151.5586 156.3576 163.2185 175.6070 185.0507 189.7002 191.9913 197.0834 199.6081 206.0367 207.5460 211.9089 219.2480 226.8150 232.2449 237.5705 242.7477 249.7611 253.4690 260.3324 273.2766 289.8695 293.8028 324.9296 353.8158 372.5429 403.7401 409.2698 419.5413 424.7782 435.6056 447.3967 459.0385 476.5089 485.6642 490.9508 493.0057 498.5117 506.6985 510.5044 518.3041 534.6404 544.2933 549.5090 560.7989 589.7812 606.3994 617.3336 627.9697 655.1747 656.0825 664.8993 669.8300 688.9419 710.3181 717.7467 736.4778 742.4367 746.1261 764.8704 779.4259 799.3536 803.6741 813.5142 832.1536 859.2395 889.3012 910.3674 925.8944 941.2763 1069.2081 1280.2201 1597.9432 1602.2238 1608.0298 1629.0043 1629.0843 1634.3030 1638.2986 1646.2361 1646.9257 1648.2292 1649.0705 1654.7504 1674.8950 1685.6302 3282.8274 3323.0222 3336.6413 3370.5513 3377.8036 3399.2260 3414.0295 3423.4173 3447.1808 3452.4020 3463.9390 3473.8193 3500.3741 3503.7807 3511.6167 3528.3789 3529.9132 3542.7722 3566.0717 3668.0132 3679.8391 3683.7953 3699.1453 3725.2087 3738.3184 3814.5632 3829.3255 3830.0538 3831.2726 6.0760 6.0674 6.4990 6.2411 7.5821 5.8832 5.2919 6.6846 6.6483 6.9206 7.5281 6.2392 6.1388 7.1007 7.3085 7.7973 8.9116 6.6827 6.2273 7.0349 6.6151 6.7969 7.1347 6.5005 7.8700 7.6752 6.3683 6.5111 1.6036 3.5965 6.4920 5.3267 6.7036 6.9076 6.7276 4.9909 6.1175 4.8815 5.6105 6.2534 1.4656 4.6179 2.4121 4.3286 1.2707 1.2772 1.1840 8.6660 6.8617 1.0647 1.0726 1.0541 1.0323 1.0389 1.0640 1.1202 1.1011 1.2993 1.2741 1.4572 1.2234 1.2045 2.1436 5.8314 1.0771 1.2523 1.2103 1.0605 1.0494 1.0457 1.0494 1.0616 1.0601 1.0460 1.0490 1.0596 1.0563 1.0512 1.0490 1.0585 8.6969 1.0551 1.0387 1.0536 1.0620 1.0461 1.0409 1.0527 1.0675 1.1372 8.1663 4.4264 1.0322 10.7680 1.1583 1.0705 1.0777 1.0704 1.0716 1.0712 1.0728 1.0719 1.0752 1.0695 1.0784 1.0678 1.0718 1.0688 1.0687 1.0645 1.0645 1.0672 1.0661 1.0650 1.0636 1.0677 1.0643 1.0630 1.0601 1.0676 1.0695 1.0673 1.0673 1.0673 1.0648 1.0665 1.0754 1.0615 1.0685 1.0560 1.0667 1.0669 1.0682 1.0676 1.0662 1.0668 1.0668 1.0727 0.0005 0.0025 0.0031 0.0050 0.0064 0.0053 0.0065 0.0101 0.0121 0.0144 0.0159 0.0138 0.0157 0.0214 0.0237 0.0303 0.0430 0.0426 0.0492 0.0679 0.0650 0.0797 0.0915 0.0880 0.1134 0.1205 0.1157 0.1314 0.0340 0.0781 0.1486 0.1250 0.1677 0.1753 0.1780 0.1414 0.1854 0.1551 0.1866 0.2171 0.0539 0.1748 0.0963 0.1905 0.0629 0.0650 0.0737 0.6392 0.5611 0.1023 0.1059 0.1093 0.1097 0.1162 0.1255 0.1391 0.1473 0.1806 0.1809 0.2087 0.1791 0.1822 0.3291 0.9230 0.1814 0.2186 0.2153 0.1965 0.2151 0.2266 0.2356 0.2467 0.2681 0.2653 0.2732 0.2801 0.2954 0.3125 0.3184 0.3383 2.8245 0.3461 0.3580 0.3771 0.3998 0.3981 0.4059 0.4295 0.4644 0.5299 3.9876 2.2358 0.5388 7.2529 1.1185 1.6105 1.6301 1.6308 1.6754 1.6750 1.6883 1.6951 1.7167 1.7091 1.7260 1.7109 1.7291 1.7665 1.7891 6.7590 6.9259 7.0000 7.1359 7.1594 7.2409 7.3322 7.3491 7.4422 7.4448 7.5474 7.6044 7.7049 7.7196 7.7544 7.8103 7.8293 7.9523 7.9533 8.4699 8.4254 8.5284 8.6019 8.7334 8.7907 9.1405 9.2169 9.2201 9.2768 2.5937 10.8202 2.5827 0.1243 3.7006 9.9874 4.8984 3.0260 4.5580 2.8591 3.5286 5.4828 2.8504 1.5704 1.6187 1.6809 5.4001 12.8887 3.7728 16.4814 0.6397 18.7083 5.1907 3.1028 57.4921 3.7651 32.0423 61.7897 66.3873 114.6008 62.2329 41.0349 31.7446 30.3291 67.5651 27.0455 54.5140 47.3013 47.4793 45.7013 81.1739 41.9395 127.8192 31.0980 121.3168 211.4665 164.0782 13.0553 22.9858 205.4833 18.5836 59.4706 7.5741 37.6364 11.3970 94.6542 85.3425 112.9629 135.1916 113.2678 62.0127 156.1554 22.2447 51.0836 92.6602 126.4422 107.4373 75.5471 48.2761 14.1269 109.2629 402.0714 186.2711 198.3973 278.3756 476.4024 570.4416 349.4519 646.5467 207.7075 30.7998 319.2947 138.8772 385.3556 108.2001 148.6499 99.1211 538.0605 30.2953 315.4450 612.7222 494.4114 152.7018 842.3373 177.6594 78.2655 109.3219 112.7140 99.7934 147.3488 260.0985 122.3677 418.2014 114.6538 153.8748 4.8796 82.9021 144.3986 51.0811 890.0191 1765.4324 1590.7002 575.6081 617.1570 610.3531 1344.6786 2196.0939 1118.2416 613.2385 742.2098 974.2013 1579.9740 714.2364 495.1867 1640.4780 259.5360 848.7615 59.8045 601.3828 466.8661 243.6113 501.7321 494.0156 394.1497 133.0489 120.2387 124.5003 176.1239 0.00 -0.02 0.02 -0.00 0.09 0.03 -0.07 -0.04 -0.05 0.02 -0.05 0.03 0.05 -0.06 0.06 -0.04 0.02 0.04 -0.01 -0.04 -0.00 0.04 -0.00 0.06 0.03 -0.07 0.02 0.06 -0.15 -0.04 0.03 -0.13 0.02 -0.02 0.06 0.04 0.09 -0.10 -0.07 -0.01 0.01 0.06 -0.01 0.02 0.10 0.02 -0.00 0.02 0.04 -0.01 0.06 -0.18 0.31 -0.05 -0.11 0.23 -0.02 -0.41 0.26 -0.24 0.16 -0.03 -0.08 0.13 0.01 -0.05 0.14 -0.02 -0.07 -0.06 -0.12 -0.07 -0.07 -0.17 -0.02 -0.05 -0.10 -0.08 0.04 0.08 -0.10 0.03 0.07 -0.05 0.03 0.08 -0.05 0.05 0.04 0.09 0.03 0.02 0.10 0.05 0.04 0.10 0.00 0.02 0.07 0.02 0.03 0.08 -0.00 -0.01 0.08 -0.00 0.00 0.09 0.02 -0.03 0.08 0.00 -0.00 0.08 -0.01 -0.05 -0.07 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF34/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 CONF34 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 2109.8046210255 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) -0.0594645765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430243 0.000000 1.432448 2.294016 0.000000 1.432362 2.319061 2.305054 0.000000 1.427014 2.375839 2.385801 2.329437 0.000000 5.106013 6.292083 5.790884 4.565514 4.366844 0.000000 5.052121 4.962846 6.033704 5.918726 3.955508 6.454612 0.000000 3.580235 3.754376 3.838134 4.905540 2.754229 6.484969 3.163118 0.000000 3.820978 4.276874 3.809419 5.102368 2.968242 6.332175 3.876034 0.983359 0.000000 4.586911 5.445951 4.258104 5.631925 3.737118 5.998664 5.231911 2.762745 1.799743 0.000000 4.375225 5.379479 4.251008 5.252432 3.359074 5.076091 4.982493 2.988792 2.173759 0.972414 0.000000 3.464256 3.374004 3.560990 4.876981 3.025910 7.114264 3.763343 0.979401 1.590607 3.295770 3.671268 0.000000 4.222643 5.144712 3.626023 5.235425 3.650324 6.062443 5.819420 3.091547 2.185128 0.982936 1.532489 3.389021 0.000000 5.392483 6.559105 6.067037 5.093443 4.427414 0.988415 6.034615 6.186987 5.991266 5.591483 4.631721 6.916560 5.800848 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3.934054 4.523804 4.178083 4.235352 7.466966 5.545285 4.912687 3.827948 3.357152 5.885036 3.296025 4.349906 5.054317 7.180157 6.582838 6.782678 6.417842 6.681303 2.785003 1.829570 3.045197 8.098822 8.218996 7.314752 5.712220 6.138762 4.768497 0.000000 4.166528 5.553988 3.918186 4.353500 3.606279 3.639981 6.615443 4.918138 4.309997 3.279879 2.627983 5.387072 2.966175 3.601147 4.238955 6.311680 5.776969 6.478755 6.128620 6.504680 2.991130 2.181665 3.162798 7.305167 7.499740 6.523653 4.732663 5.185109 3.788187 0.987598 0.000000 5.398900 6.796892 4.888586 5.418886 5.068708 4.488371 8.166616 6.314935 5.616279 4.321249 3.834621 6.708382 3.864716 4.545053 5.352366 7.825741 7.276086 7.681308 7.354037 7.559924 3.459843 2.492311 3.882039 8.859315 9.040907 8.061619 6.151996 6.663196 5.211975 0.965284 1.562694 0.000000 3.701852 4.998680 3.645597 2.886321 4.006765 3.659771 7.744978 6.417039 6.176228 5.814628 5.268240 6.599275 5.286794 4.350278 4.900250 7.813904 7.299062 7.010071 6.308038 7.024498 4.450316 3.783678 4.076552 7.721011 7.710462 6.836716 6.416643 6.852101 5.680622 2.796635 3.058275 3.383538 0.000000 3.780283 5.167877 3.525351 3.316621 3.884220 3.665499 7.576039 6.015324 5.642237 5.058134 4.524427 6.250225 4.513882 4.174186 4.809730 7.523240 6.970931 6.830134 6.234123 6.799367 3.722879 2.952469 3.515196 7.786210 7.822205 6.924831 6.076131 6.518559 5.252198 1.818286 2.174839 2.437724 0.979997 0.000000 2.796820 4.048715 2.888888 1.926200 3.270613 3.841070 7.088694 5.780563 5.654946 5.562444 5.071752 5.893487 5.045725 4.491433 4.874356 7.221971 6.680778 6.188552 5.437569 6.250515 4.251105 3.762832 3.689884 6.985122 6.897920 6.136907 6.108992 6.431118 5.420974 3.160541 3.264118 3.923934 0.970094 1.546621 0.000000 3.858447 5.094354 4.131419 4.232510 2.770573 3.092709 5.021331 3.926473 3.489399 2.907176 1.988605 4.618531 3.070749 2.738833 3.048719 4.726453 4.337544 5.982618 5.651622 6.257222 3.840131 3.371913 3.787204 5.781929 6.108060 5.020589 2.983606 3.456277 2.050151 2.730102 1.757505 3.246815 3.914934 3.322626 3.812204 0.000000 2.904255 4.120523 3.334050 3.359541 1.798145 3.264889 4.563961 3.394086 3.134878 3.020739 2.268654 3.986021 3.062270 3.115453 3.255609 4.403135 3.929899 5.199703 4.782739 5.518091 3.642989 3.320975 3.348856 5.159525 5.373703 4.392542 3.106521 3.391531 2.282939 2.976193 2.145943 3.702998 3.609579 3.171242 3.277077 0.982620 0.000000 4.300040 5.541806 4.752088 4.390657 3.232653 2.179499 5.287132 4.708800 4.376263 3.864829 2.918994 5.424844 4.048869 1.753416 2.154362 5.093350 4.863465 6.744318 6.331513 7.074574 4.701570 4.131306 4.612396 5.849502 6.264065 5.007048 2.912748 3.602594 2.131968 3.110949 2.190012 3.492363 3.852215 3.392596 3.855339 0.987108 1.567004 0.000000 3.861872 4.435155 5.058645 2.905413 3.757465 3.418476 5.886048 6.323413 6.627794 7.132583 6.450169 6.622672 7.056913 4.048221 3.745586 6.413851 6.306172 7.021801 6.175641 7.533967 7.012238 6.664057 6.336404 5.006059 5.082515 4.098337 5.304025 5.626285 5.169134 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5.016298 3.827445 2.741433 3.706612 3.218924 4.368228 4.782364 5.551897 4.892859 4.928590 5.826772 3.630577 2.947201 3.707961 3.790044 5.858460 5.278248 6.564248 6.478009 6.311839 5.912147 2.764682 3.195611 1.788581 2.847082 2.951417 3.004157 5.904420 5.117104 6.593017 5.317208 5.411851 4.746032 3.687732 3.119471 3.469077 2.801886 2.983816 1.855529 4.355386 4.596877 3.699777 0.000000 4.275161 4.860872 5.408653 4.487313 3.053343 3.533628 3.031898 4.278969 4.575215 5.174943 4.450940 4.995633 5.582778 3.201566 2.461586 3.323042 3.515627 6.187884 5.723931 6.877263 6.456902 6.251191 6.018478 3.052968 3.667423 2.189907 1.915270 2.179009 2.195006 5.773266 4.893650 6.373681 5.599605 5.546982 5.143427 3.286585 2.944929 3.024018 3.541180 3.767926 2.591636 4.556167 4.825454 4.069087 0.978985 0.000000 2.023542 2.590389 2.689819 3.207305 0.984744 5.078783 3.418401 1.772467 2.096180 3.210434 3.008083 2.107359 3.254950 4.981999 4.812161 3.396692 2.659119 3.191515 2.804130 3.709230 3.863214 4.077856 3.245320 4.013927 3.924914 3.527918 3.694310 3.377467 3.218759 4.577234 3.961589 5.442275 4.853126 4.607440 4.151102 3.000625 2.156558 3.633164 4.634981 4.096200 4.115693 5.577751 5.231887 5.189243 3.128600 3.279505 0.000000 2.799626 3.361256 4.045122 3.069023 1.759452 3.766137 3.255056 3.654535 4.040835 4.844132 4.253945 4.143446 5.018469 3.756383 3.285367 3.633416 3.457015 5.031212 4.429404 5.679182 5.567232 5.455982 4.960241 3.062436 3.271002 2.171072 3.019459 3.028845 2.898426 5.219963 4.483389 5.985765 4.713020 4.756574 4.064703 3.177119 2.427731 3.176837 2.861930 2.718239 2.091582 4.286602 4.313238 3.682660 0.985432 1.535718 2.222066 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:-.1669,-.9103,-1.671;-1.231,-.8381,-2.6239;.0369,-2.3006,-1.3927;1.0272,-.4252,-2.2957;-.4288,-.1376,-.5002;3.0628,2.0371,.9659;-3.3786,2.2513,.6122;-2.7462,-.8416,.8111;-2.2592,-1.3529,1.4954;-1.0677,-1.9504,2.7047;-.4464,-1.2025,2.6855;-3.0714,-1.4687,.1327;-.6161,-2.6316,2.1587;2.5409,2.2206,1.785;1.8864,2.8795,1.5193;-3.4423,1.7651,1.4601;-3.2789,.8303,1.2195;-3.4479,-2.2427,-1.4909;-2.7238,-1.8293,-1.9907;-3.2396,-3.1855,-1.4904;.3501,-3.6808,1.0357;1.213,-3.2854,1.2776;.1456,-3.2639,.1822;-2.9885,3.1664,-.9473;-3.2569,2.6207,-1.6968;-2.0239,3.0001,-.8431;-.8698,2.3483,2.3946;-1.794,2.1367,2.1349;-.4096,1.4922,2.4;2.5914,-2.1248,1.594;2.0371,-1.3447,1.8381;3.2258,-2.2415,2.3121;3.4415,-1.1071,-.8683;3.1772,-1.4948,-.0079;2.6109,-.9896,-1.3556;.9243,.0135,1.9128;.5468,-.0432,1.0073;1.5374,.7868,1.8934;1.7955,2.3748,-2.1911;1.5469,1.4611,-2.4025;1.13,2.6354,-1.523;3.9032,1.6263,-.5136;3.8183,.6507,-.5866;3.2264,1.9618,-1.1403;-.3401,2.6003,-.3914;-.383,2.7181,.5795;-1.2889,-.3645,-.0779;-.3833,1.6213,-.4954; 0.2232872 0.2000948 0.1729570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 6.87D-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= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49619381695 -1471.49619382 1 1.466666803239e+03 -7.722403596709e+03 2.674481243432e+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. PT243.600S Wed Nov 6 03:30:45 2024 -24.65046 -24.64327 -24.64233 -19.13043 -19.12890 -19.12091 -19.12055 -19.11943 -19.11940 -19.11906 -19.11875 -19.11697 -19.11686 -19.11613 -19.11360 -19.11052 -19.10997 -19.10968 -6.85431 -1.19864 -1.15789 -1.15165 -1.02729 -1.02207 -1.02038 -1.01530 -1.01382 -1.01102 -1.00801 -1.00721 -1.00317 -1.00202 -0.99958 -0.99567 -0.98989 -0.98786 -0.98618 -0.57834 -0.54343 -0.54244 -0.53690 -0.53556 -0.53312 -0.53215 -0.52984 -0.52894 -0.52707 -0.52203 -0.52075 -0.51903 -0.51840 -0.51591 -0.51337 -0.49592 -0.49488 -0.44009 -0.43454 -0.42818 -0.42339 -0.42087 -0.41916 -0.41201 -0.41028 -0.40655 -0.40143 -0.40009 -0.39793 -0.39524 -0.39354 -0.39118 -0.38841 -0.37935 -0.37501 -0.37339 -0.37138 -0.35467 -0.32949 -0.32887 -0.32444 -0.32331 -0.32066 -0.32004 -0.31947 -0.31780 -0.31762 -0.31682 -0.31528 -0.31469 -0.31222 -0.30993 -0.30928 -0.00633 0.01649 0.02110 0.02624 0.05059 0.05752 0.06145 0.06464 0.07252 0.08969 0.09817 0.09966 0.10655 0.10812 0.11072 0.11261 0.11806 0.13086 0.13358 0.13782 0.13955 0.14328 0.14657 0.15075 0.15423 0.15825 0.16200 0.16398 0.16823 0.17075 0.17353 0.18161 0.18613 0.18826 0.19167 0.19397 0.19746 0.19973 0.20127 0.20550 0.21376 0.21421 0.21715 0.22111 0.22298 0.22734 0.23076 0.23617 0.23842 0.24124 0.24357 0.24889 0.25041 0.25312 0.25822 0.26182 0.26441 0.26899 0.26998 0.27152 0.27183 0.27517 0.27656 0.27842 0.28059 0.28129 0.28247 0.28965 0.29185 0.29405 0.29686 0.29726 0.30263 0.30527 0.30610 0.31804 0.32086 0.32955 0.33583 0.33919 0.34466 0.35582 0.35970 0.36881 0.36990 0.38203 0.39375 0.40090 0.42187 0.42863 0.43300 0.45348 0.45789 0.47132 0.47674 0.48081 0.48831 0.48862 0.49279 0.50689 0.51369 0.51449 0.51843 0.52515 0.52707 0.53560 0.54126 0.54542 0.55700 0.55728 0.55943 0.56298 0.56978 0.57651 0.57775 0.57886 0.58303 0.59699 0.60758 0.60819 0.61136 0.62006 0.62842 0.63215 0.63755 0.64696 0.65061 0.65869 0.66517 0.66737 0.67573 0.68384 0.69010 0.69239 0.69714 0.71459 0.71815 0.73714 0.74700 0.77835 0.78214 0.82001 0.95232 0.96371 0.96510 0.97062 0.97338 0.98870 0.99283 0.99924 1.00118 1.00315 1.00778 1.01390 1.02132 1.02533 1.02674 1.03560 1.03980 1.04730 1.05141 1.05283 1.05834 1.06405 1.06943 1.07125 1.07772 1.08616 1.08851 1.09566 1.10235 1.10327 1.10616 1.11596 1.11796 1.12165 1.12857 1.13816 1.14301 1.14456 1.15095 1.16840 1.17269 1.18430 1.20091 1.22298 1.23372 1.23889 1.24139 1.25116 1.25982 1.26350 1.27312 1.27832 1.28800 1.29633 1.30217 1.31494 1.32152 1.32582 1.33131 1.33910 1.34360 1.35330 1.35668 1.36153 1.37295 1.37690 1.38905 1.39179 1.39677 1.40087 1.40576 1.40770 1.41320 1.42185 1.42264 1.43400 1.43954 1.44365 1.44676 1.45037 1.46299 1.46348 1.47145 1.47747 1.48091 1.48116 1.48368 1.49203 1.49909 1.50555 1.51666 1.52703 1.52982 1.54199 1.54877 1.55651 1.56406 1.57100 1.58097 1.59590 1.59775 1.60872 1.61558 1.62922 1.63232 1.64193 1.65329 1.66208 1.67569 1.68775 1.69677 1.69870 1.70593 1.71139 1.72077 1.72339 1.72862 1.74592 1.75084 1.76193 1.76925 1.77457 1.78261 1.79385 1.79693 1.80394 1.81685 1.82865 1.85717 1.86917 1.87801 1.96103 2.02099 2.03814 2.05050 2.06700 2.07932 2.08318 2.14176 2.16711 2.18525 2.22113 2.22676 2.23548 2.25943 2.27314 2.27951 2.29656 2.30261 2.30622 2.31377 2.32991 2.33870 2.35246 2.36739 2.37434 2.38984 2.40536 2.41431 2.42746 2.42932 2.44083 2.45476 2.47432 2.49249 2.51442 2.56787 2.58163 2.59678 2.62169 2.65722 2.68117 2.69458 2.70156 2.70620 2.71327 2.72386 2.73815 2.73989 2.74263 2.74910 2.75704 2.76611 2.77538 2.78349 2.78871 2.80295 2.80790 2.81767 2.83108 2.84386 2.85565 2.86566 2.92102 2.94830 2.98776 3.06981 3.07548 3.08317 3.09132 3.09368 3.10118 3.10749 3.10823 3.11254 3.11805 3.12165 3.12575 3.12909 3.13869 3.14113 3.14722 3.15123 3.15598 3.15757 3.15909 3.16359 3.16610 3.17260 3.18221 3.18634 3.19194 3.19818 3.20815 3.21390 3.24202 3.26543 3.30323 3.31109 3.31914 3.32931 3.33219 3.34263 3.34536 3.35504 3.36037 3.36275 3.37693 3.38034 3.40552 3.40809 3.57346 3.69974 3.70427 3.70568 3.70910 3.71935 3.72233 3.73530 3.74183 3.75769 3.76082 3.76699 3.78273 3.80275 3.80403 3.81577 3.82347 3.84333 3.85369 3.85853 3.86270 3.89844 3.90436 3.91883 3.92591 3.92813 3.93241 3.94042 3.94454 3.94584 3.94779 3.95218 3.95718 3.96266 3.97066 3.98529 3.98673 4.02085 4.05252 4.10952 4.21054 4.23503 4.39536 4.65508 4.67261 5.01739 5.02319 5.02900 5.03800 5.04379 5.04553 5.05120 5.05806 5.07487 5.07708 5.07952 5.11996 5.19865 5.22046 5.23825 5.35471 5.37557 5.38578 5.39925 5.41112 5.41169 5.42886 5.43929 5.44808 5.47077 5.47644 5.47881 5.51262 5.52704 5.56708 5.63194 5.66586 5.67986 5.68383 5.68732 5.69357 5.70204 5.70856 5.72343 5.73340 5.74341 5.74802 5.75404 5.76805 5.82226 6.36639 6.41942 6.42975 6.44341 6.46089 6.48913 6.53366 6.66650 6.69598 14.58852 49.88975 49.89317 49.89779 49.91591 49.92184 49.92210 49.93378 49.93788 49.94588 49.95115 49.96212 49.96870 49.98547 49.99544 50.01055 66.85428 66.86019 66.88619 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 0.982504 -0.429917 -0.466027 -0.421343 -0.989203 0.420873 0.392471 -0.948455 0.452188 -0.695201 0.325637 0.447213 0.351917 -0.740877 0.310762 -0.783410 0.402400 -0.639128 0.316134 0.307989 -0.686452 0.360475 0.322556 -0.711353 0.304913 0.395593 -0.778321 0.404737 0.350224 -0.757840 0.423131 0.337995 -0.714170 0.401404 0.296364 -0.942320 0.454254 0.496021 -0.664176 0.304367 0.350466 -0.784483 0.386830 0.375614 -0.810129 0.384093 0.488847 0.414832 -1.00000 -0.1392 -4.9624 0.1319 4.9662 -187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864 -13.4375 2.6747 10.7628 1.6737 28.4051 -4.6864 -23.8339 -52.7996 -35.7300 1.7244 -119.0483 7.3583 28.4336 -39.2159 -31.6282 -8.2985 -5026.1822 -3748.4995 -2483.9592 -109.8353 342.3176 268.7080 183.2769 182.5349 -47.4583 -1421.0326 -1112.5825 -1104.9782 -159.7730 156.7957 -124.8622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4961938 RMSD=6.518e-09 Dipole=0.4743651,1.729546,-0.7753174 Quadrupole=-13.2611901,8.3642667,4.8969234,-2.9617105,-17.7415077,9.227313 PG=C01 [X(B1F3H29O15)] 0 0.1217309205 0.1410138549 -1.8707646865 0 1.0286322799 -0.5655148338 -2.7216125483 0 0.2517814394 1.5290098599 -2.2000976651 0 -1.2123379476 -0.2512787954 -2.2143149286 0 0.3467635004 -0.1296715788 -0.4878475602 0 -3.3339027411 -0.6105431266 1.8123224242 0 2.8294562949 -2.4984879346 1.4796360144 0 2.8966248023 0.4623279355 0.3686115819 0 2.6119997551 1.3080181719 0.7818818356 0 1.7227333582 2.6123145267 1.6462255711 0 0.9586837045 2.0951024756 1.9533220687 0 3.2670947418 0.6621742432 -0.5157186899 0 1.3663084993 3.1010639528 0.8714686873 0 -2.771882384 -0.5667781066 2.6242224214 0 -2.3076774621 -1.413550233 2.6500982958 0 3.0926419367 -1.7417755018 2.043099864 0 3.105144248 -0.9753451089 1.4341217372 0 3.6093167202 0.5964049335 -2.3200652603 0 2.7609803321 0.2043705201 -2.5879121066 0 3.6077716486 1.4783503259 -2.7129566534 0 0.5221511976 3.8050384595 -0.5732594426 0 -0.3711468981 3.7627620044 -0.1738058039 0 0.5333074172 3.042413241 -1.1752816706 0 2.0760489608 -3.8427181214 0.456281308 0 2.3658697038 -3.7297356605 -0.4573675401 0 1.1875620551 -3.4208736281 0.4961672223 0 0.5806709946 -1.2563701666 3.1768263 0 1.4923489408 -1.3981218458 2.8375987056 0 0.3169108873 -0.3880185992 2.8288311252 0 -1.9188679872 3.2002669552 0.6233683266 0 -1.5187166433 2.4772502642 1.1641791581 0 -2.426571057 3.7471726395 1.2356635966 0 -3.2447207901 1.5111625484 -1.168337281 0 -2.806368893 2.1375688845 -0.5552657469 0 -2.5201864155 1.0095655913 -1.5739632261 0 -0.7191625511 1.0409058866 1.7858327781 0 -0.4455558626 0.6331403363 0.9347110221 0 -1.4808170817 0.4992188815 2.1033863732 0 -2.5411745962 -2.4926528901 -0.9290679421 0 -2.1300964213 -1.8325669937 -1.5092837808 0 -1.8736250621 -2.6127416935 -0.2240095201 0 -4.2330462503 -0.6442807329 0.3109330149 0 -3.951581043 0.1660671674 -0.1671629687 0 -3.7201476381 -1.3573910569 -0.1270926011 0 -0.3089034322 -2.4786713758 0.7642521281 0 -0.1800881999 -2.1998617098 1.6938124996 0 1.2784218961 0.033656566 -0.2138812235 0 -0.0707904606 -1.6678584304 0.2573389518 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:.1217,.141,-1.8708;1.0286,-.5655,-2.7216;.2518,1.529,-2.2001;-1.2123,-.2513,-2.2143;.3468,-.1297,-.4878;-3.3339,-.6105,1.8123;2.8295,-2.4985,1.4796;2.8966,.4623,.3686;2.612,1.308,.7819;1.7227,2.6123,1.6462;.9587,2.0951,1.9533;3.2671,.6622,-.5157;1.3663,3.1011,.8715;-2.7719,-.5668,2.6242;-2.3077,-1.4136,2.6501;3.0926,-1.7418,2.0431;3.1051,-.9753,1.4341;3.6093,.5964,-2.3201;2.761,.2044,-2.5879;3.6078,1.4784,-2.713;.5222,3.805,-.5733;-.3711,3.7628,-.1738;.5333,3.0424,-1.1753;2.076,-3.8427,.4563;2.3659,-3.7297,-.4574;1.1876,-3.4209,.4962;.5807,-1.2564,3.1768;1.4923,-1.3981,2.8376;.3169,-.388,2.8288;-1.9189,3.2003,.6234;-1.5187,2.4773,1.1642;-2.4266,3.7472,1.2357;-3.2447,1.5112,-1.1683;-2.8064,2.1376,-.5553;-2.5202,1.0096,-1.574;-.7192,1.0409,1.7858;-.4456,.6331,.9347;-1.4808,.4992,2.1034;-2.5412,-2.4927,-.9291;-2.1301,-1.8326,-1.5093;-1.8736,-2.6127,-.224;-4.233,-.6443,.3109;-3.9516,.1661,-.1672;-3.7201,-1.3574,-.1271;-.3089,-2.4787,.7643;-.1801,-2.1999,1.6938;1.2784,.0337,-.2139;-.0708,-1.6679,.2573; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF34/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 CONF34 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 2109.8046210255 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) -0.0594645765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430243 0.000000 1.432448 2.294016 0.000000 1.432362 2.319061 2.305054 0.000000 1.427014 2.375839 2.385801 2.329437 0.000000 5.106013 6.292083 5.790884 4.565514 4.366844 0.000000 5.052121 4.962846 6.033704 5.918726 3.955508 6.454612 0.000000 3.580235 3.754376 3.838134 4.905540 2.754229 6.484969 3.163118 0.000000 3.820978 4.276874 3.809419 5.102368 2.968242 6.332175 3.876034 0.983359 0.000000 4.586911 5.445951 4.258104 5.631925 3.737118 5.998664 5.231911 2.762745 1.799743 0.000000 4.375225 5.379479 4.251008 5.252432 3.359074 5.076091 4.982493 2.988792 2.173759 0.972414 0.000000 3.464256 3.374004 3.560990 4.876981 3.025910 7.114264 3.763343 0.979401 1.590607 3.295770 3.671268 0.000000 4.222643 5.144712 3.626023 5.235425 3.650324 6.062443 5.819420 3.091547 2.185128 0.982936 1.532489 3.389021 0.000000 5.392483 6.559105 6.067037 5.093443 4.427414 0.988415 6.034615 6.186987 5.991266 5.591483 4.631721 6.916560 5.800848 0.000000 5.362546 6.380079 6.223656 5.119879 4.305938 1.549138 5.379332 5.984051 5.924558 5.784424 4.844095 6.738629 6.086332 0.966012 0.000000 5.262085 5.324116 6.064095 6.235384 4.067484 6.529427 0.979475 2.774960 3.335106 4.581731 4.391295 3.515247 5.273143 6.009240 5.444229 0.000000 4.590129 4.663688 5.255571 5.698773 3.466669 6.460452 1.548560 1.801582 2.425357 3.850630 3.782130 2.551387 4.467353 6.010217 5.565003 0.978992 0.000000 3.545773 2.858536 3.486716 4.896744 3.811622 8.169556 4.962285 2.784760 3.335133 4.832655 5.247265 1.837691 4.635762 8.155898 7.984564 4.977072 4.101037 0.000000 2.735681 1.900429 2.863765 4.016771 3.217188 7.561332 4.884166 2.970854 3.549048 4.980369 5.238888 2.181679 4.722633 7.640261 7.466305 5.034258 4.205584 0.972166 0.000000 3.827563 3.290808 3.395329 5.145262 4.262748 8.545670 5.830853 3.321761 3.637921 4.882798 5.401130 2.368556 4.528296 8.565513 8.492231 5.766684 4.844741 0.965502 1.534834 0.000000 3.907548 4.896292 2.810695 4.706934 3.939543 6.329101 7.019436 4.207013 3.526895 2.791075 3.081892 4.173203 1.815329 6.339348 6.755119 6.649805 5.792538 4.783017 4.694251 4.417334 0.000000 4.029846 5.213893 3.079537 4.580808 3.970523 5.643441 7.223640 4.676047 3.979732 3.003394 3.012343 4.792426 2.132884 5.686599 6.206351 6.871131 6.092593 5.520538 5.319801 5.243817 0.979455 0.000000 3.011845 3.956467 1.849296 3.869790 3.251075 6.101244 6.559152 3.824358 3.340595 3.092026 3.296438 3.684312 2.210547 6.195706 6.523828 6.308457 5.437436 4.093326 3.874602 3.776648 0.971675 1.529671 0.000000 5.010451 4.683605 6.264165 5.553738 4.203394 6.446191 1.849820 4.383429 5.188771 6.573298 6.224737 4.759982 6.992297 6.239727 5.470900 2.822307 3.199537 5.455715 5.110300 6.379970 7.871641 8.014306 7.242036 0.000000 4.692180 4.114280 5.929661 5.290567 4.127733 6.882460 2.341552 4.305501 5.193773 6.712699 6.459128 4.483802 7.030274 6.774732 6.071499 3.276053 3.422123 4.871478 4.491383 5.809833 7.757935 7.981804 7.052353 0.965150 0.000000 4.407426 4.304932 5.713745 4.811711 3.536557 5.483964 2.124576 4.244575 4.947027 6.165095 5.709788 4.692510 6.535172 5.324630 4.570062 2.973500 3.246150 5.471251 5.012942 6.337057 7.334865 7.381264 6.707896 0.984354 1.546943 0.000000 5.257517 5.955630 6.064472 5.769705 3.841093 4.195575 3.079017 4.025374 4.054398 4.314367 3.587788 4.953037 4.991907 3.467063 2.940188 2.798384 3.080415 6.543798 6.334013 7.164606 6.299558 6.109368 6.117404 4.040633 4.744664 3.498475 0.000000 5.139671 5.640310 5.956970 5.844006 3.738974 4.996416 2.200619 3.395462 3.578098 4.189994 3.642713 4.317323 4.911642 4.349751 3.804681 1.819413 2.179357 5.921249 5.797722 6.599831 6.296675 6.259065 6.061462 3.462287 4.129923 3.109135 0.983019 0.000000 4.733304 5.598703 5.382320 5.271681 3.326859 3.796215 3.547857 3.664791 3.511976 3.518081 2.710033 4.581758 4.135964 3.100720 2.823495 3.186646 3.172446 6.190328 5.972061 6.710030 5.403524 5.168968 5.277083 4.545163 5.115116 3.923973 0.971959 1.549852 0.000000 4.443397 5.835903 3.934054 4.523804 4.178083 4.235352 7.466966 5.545285 4.912687 3.827948 3.357152 5.885036 3.296025 4.349906 5.054317 7.180157 6.582838 6.782678 6.417842 6.681303 2.785003 1.829570 3.045197 8.098822 8.218996 7.314752 5.712220 6.138762 4.768497 0.000000 4.166528 5.553988 3.918186 4.353500 3.606279 3.639981 6.615443 4.918138 4.309997 3.279879 2.627983 5.387072 2.966175 3.601147 4.238955 6.311680 5.776969 6.478755 6.128620 6.504680 2.991130 2.181665 3.162798 7.305167 7.499740 6.523653 4.732663 5.185109 3.788187 0.987598 0.000000 5.398900 6.796892 4.888586 5.418886 5.068708 4.488371 8.166616 6.314935 5.616279 4.321249 3.834621 6.708382 3.864716 4.545053 5.352366 7.825741 7.276086 7.681308 7.354037 7.559924 3.459843 2.492311 3.882039 8.859315 9.040907 8.061619 6.151996 6.663196 5.211975 0.965284 1.562694 0.000000 3.701852 4.998680 3.645597 2.886321 4.006765 3.659771 7.744978 6.417039 6.176228 5.814628 5.268240 6.599275 5.286794 4.350278 4.900250 7.813904 7.299062 7.010071 6.308038 7.024498 4.450316 3.783678 4.076552 7.721011 7.710462 6.836716 6.416643 6.852101 5.680622 2.796635 3.058275 3.383538 0.000000 3.780283 5.167877 3.525351 3.316621 3.884220 3.665499 7.576039 6.015324 5.642237 5.058134 4.524427 6.250225 4.513882 4.174186 4.809730 7.523240 6.970931 6.830134 6.234123 6.799367 3.722879 2.952469 3.515196 7.786210 7.822205 6.924831 6.076131 6.518559 5.252198 1.818286 2.174839 2.437724 0.979997 0.000000 2.796820 4.048715 2.888888 1.926200 3.270613 3.841070 7.088694 5.780563 5.654946 5.562444 5.071752 5.893487 5.045725 4.491433 4.874356 7.221971 6.680778 6.188552 5.437569 6.250515 4.251105 3.762832 3.689884 6.985122 6.897920 6.136907 6.108992 6.431118 5.420974 3.160541 3.264118 3.923934 0.970094 1.546621 0.000000 3.858447 5.094354 4.131419 4.232510 2.770573 3.092709 5.021331 3.926473 3.489399 2.907176 1.988605 4.618531 3.070749 2.738833 3.048719 4.726453 4.337544 5.982618 5.651622 6.257222 3.840131 3.371913 3.787204 5.781929 6.108060 5.020589 2.983606 3.456277 2.050151 2.730102 1.757505 3.246815 3.914934 3.322626 3.812204 0.000000 2.904255 4.120523 3.334050 3.359541 1.798145 3.264889 4.563961 3.394086 3.134878 3.020739 2.268654 3.986021 3.062270 3.115453 3.255609 4.403135 3.929899 5.199703 4.782739 5.518091 3.642989 3.320975 3.348856 5.159525 5.373703 4.392542 3.106521 3.391531 2.282939 2.976193 2.145943 3.702998 3.609579 3.171242 3.277077 0.982620 0.000000 4.300040 5.541806 4.752088 4.390657 3.232653 2.179499 5.287132 4.708800 4.376263 3.864829 2.918994 5.424844 4.048869 1.753416 2.154362 5.093350 4.863465 6.744318 6.331513 7.074574 4.701570 4.131306 4.612396 5.849502 6.264065 5.007048 2.912748 3.602594 2.131968 3.110949 2.190012 3.492363 3.852215 3.392596 3.855339 0.987108 1.567004 0.000000 3.861872 4.435155 5.058645 2.905413 3.757465 3.418476 5.886048 6.323413 6.627794 7.132583 6.450169 6.622672 7.056913 4.048221 3.745586 6.413851 6.306172 7.021801 6.175641 7.533967 7.012238 6.664057 6.336404 5.006059 5.082515 4.098337 5.304025 5.626285 5.169134 5.933520 5.488811 6.605651 4.072194 4.652850 3.561161 4.814193 4.199509 4.389924 0.000000 3.016027 3.612856 4.177411 1.959546 3.174590 3.738390 5.828744 5.836177 6.131899 6.675216 6.079210 6.028315 6.498734 4.370353 4.184205 6.317014 6.066812 6.284754 5.406957 6.733063 6.300250 6.015406 5.565133 5.059230 4.991942 4.189440 5.444253 5.675054 5.185924 5.470122 5.108396 6.225442 3.541068 4.138777 2.869507 4.594059 3.858821 4.348583 0.970231 0.000000 3.778415 4.341919 5.057310 3.158342 3.341463 3.207469 5.003442 5.706359 6.041937 6.613077 5.909868 6.102227 6.659190 3.620119 3.144353 5.528307 5.497146 6.689897 5.916394 7.278571 6.859273 6.550344 6.219246 4.192322 4.390381 3.246937 4.407834 4.709408 4.366655 5.874620 5.287821 6.548657 4.447274 4.852339 3.919378 4.326822 3.730652 3.905812 0.978341 1.525248 0.000000 4.933617 6.073533 5.580515 3.956767 4.677342 1.750362 7.394788 7.215270 7.133577 6.918073 6.095549 7.657826 6.759777 2.737209 3.125782 7.607273 7.431029 8.364455 7.618394 8.667635 6.571921 5.879733 6.206341 7.075013 7.325026 6.093174 5.635590 6.303369 5.206495 4.498176 4.223692 4.837700 2.794810 3.244133 3.036763 4.166841 4.045490 3.477822 2.795803 3.024502 3.118953 0.000000 4.415287 5.644728 4.864020 3.445063 4.320424 2.214275 7.469556 6.875518 6.729438 6.439748 5.685801 7.244094 6.162216 3.117785 3.624165 7.625366 7.325593 7.873205 7.135823 8.083747 5.781116 5.075014 5.422536 7.265767 7.427764 6.302138 5.809208 6.411837 5.244332 3.736741 3.610106 4.137378 1.819693 2.312781 2.177032 3.876605 3.704659 3.372100 3.104599 3.018879 3.470290 0.982070 0.000000 4.477236 5.468959 5.329623 3.445155 4.263473 2.113835 6.839663 6.880318 6.930132 6.966217 6.175702 7.283628 6.837176 3.015628 3.116250 7.160418 7.011987 7.896043 7.106318 8.272033 6.696779 6.118329 6.208773 6.333488 6.540390 5.360226 5.424309 5.996764 5.096568 4.957827 4.606317 5.439395 3.088498 3.637729 3.022553 4.291506 3.976505 3.665602 1.822625 2.159747 2.234937 0.981559 1.541458 0.000000 3.740523 4.195286 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3.245320 4.013927 3.924914 3.527918 3.694310 3.377467 3.218759 4.577234 3.961589 5.442275 4.853126 4.607440 4.151102 3.000625 2.156558 3.633164 4.634981 4.096200 4.115693 5.577751 5.231887 5.189243 3.128600 3.279505 0.000000 2.799626 3.361256 4.045122 3.069023 1.759452 3.766137 3.255056 3.654535 4.040835 4.844132 4.253945 4.143446 5.018469 3.756383 3.285367 3.633416 3.457015 5.031212 4.429404 5.679182 5.567232 5.455982 4.960241 3.062436 3.271002 2.171072 3.019459 3.028845 2.898426 5.219963 4.483389 5.985765 4.713020 4.756574 4.064703 3.177119 2.427731 3.176837 2.861930 2.718239 2.091582 4.286602 4.313238 3.682660 0.985432 1.535718 2.222066 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:-.1669,-.9103,-1.671;-1.231,-.8381,-2.6239;.0369,-2.3006,-1.3927;1.0272,-.4252,-2.2957;-.4288,-.1376,-.5002;3.0628,2.0371,.9659;-3.3786,2.2513,.6122;-2.7462,-.8416,.8111;-2.2592,-1.3529,1.4954;-1.0677,-1.9504,2.7047;-.4464,-1.2025,2.6855;-3.0714,-1.4687,.1327;-.6161,-2.6316,2.1587;2.5409,2.2206,1.785;1.8864,2.8795,1.5193;-3.4423,1.7651,1.4601;-3.2789,.8303,1.2195;-3.4479,-2.2427,-1.4909;-2.7238,-1.8293,-1.9907;-3.2396,-3.1855,-1.4904;.3501,-3.6808,1.0357;1.213,-3.2854,1.2776;.1456,-3.2639,.1822;-2.9885,3.1664,-.9473;-3.2569,2.6207,-1.6968;-2.0239,3.0001,-.8431;-.8698,2.3483,2.3946;-1.794,2.1367,2.1349;-.4096,1.4922,2.4;2.5914,-2.1248,1.594;2.0371,-1.3447,1.8381;3.2258,-2.2415,2.3121;3.4415,-1.1071,-.8683;3.1772,-1.4948,-.0079;2.6109,-.9896,-1.3556;.9243,.0135,1.9128;.5468,-.0432,1.0073;1.5374,.7868,1.8934;1.7955,2.3748,-2.1911;1.5469,1.4611,-2.4025;1.13,2.6354,-1.523;3.9032,1.6263,-.5136;3.8183,.6507,-.5866;3.2264,1.9618,-1.1403;-.3401,2.6003,-.3914;-.383,2.7181,.5795;-1.2889,-.3645,-.0779;-.3833,1.6213,-.4954; 0.2232872 0.2000948 0.1729570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 6.87D-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= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49619381695 -1471.49619382 1 1.466666803239e+03 -7.722403596709e+03 2.674481243432e+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. PT28287.400S Wed Nov 6 04:38:10 2024 -24.65046 -24.64327 -24.64233 -19.13043 -19.12890 -19.12091 -19.12055 -19.11943 -19.11940 -19.11906 -19.11875 -19.11697 -19.11686 -19.11613 -19.11360 -19.11052 -19.10997 -19.10968 -6.85431 -1.19864 -1.15789 -1.15165 -1.02729 -1.02207 -1.02038 -1.01530 -1.01382 -1.01102 -1.00801 -1.00721 -1.00317 -1.00202 -0.99958 -0.99567 -0.98989 -0.98786 -0.98618 -0.57834 -0.54343 -0.54244 -0.53690 -0.53556 -0.53312 -0.53215 -0.52984 -0.52894 -0.52707 -0.52203 -0.52075 -0.51903 -0.51840 -0.51591 -0.51337 -0.49592 -0.49488 -0.44009 -0.43454 -0.42818 -0.42339 -0.42087 -0.41916 -0.41201 -0.41028 -0.40655 -0.40143 -0.40009 -0.39793 -0.39524 -0.39354 -0.39118 -0.38841 -0.37935 -0.37501 -0.37339 -0.37138 -0.35467 -0.32949 -0.32887 -0.32444 -0.32331 -0.32066 -0.32004 -0.31947 -0.31780 -0.31762 -0.31682 -0.31528 -0.31469 -0.31222 -0.30993 -0.30928 -0.00633 0.01649 0.02110 0.02624 0.05059 0.05752 0.06145 0.06464 0.07252 0.08969 0.09817 0.09966 0.10655 0.10812 0.11072 0.11261 0.11806 0.13086 0.13358 0.13782 0.13955 0.14328 0.14657 0.15075 0.15423 0.15825 0.16200 0.16398 0.16823 0.17075 0.17353 0.18161 0.18613 0.18826 0.19167 0.19397 0.19746 0.19973 0.20127 0.20550 0.21376 0.21421 0.21715 0.22111 0.22298 0.22734 0.23076 0.23617 0.23842 0.24124 0.24357 0.24889 0.25041 0.25312 0.25822 0.26182 0.26441 0.26899 0.26998 0.27152 0.27183 0.27517 0.27656 0.27842 0.28059 0.28129 0.28247 0.28965 0.29185 0.29405 0.29686 0.29726 0.30263 0.30527 0.30610 0.31804 0.32086 0.32955 0.33583 0.33919 0.34466 0.35582 0.35970 0.36881 0.36990 0.38203 0.39375 0.40090 0.42187 0.42863 0.43300 0.45348 0.45789 0.47132 0.47674 0.48081 0.48831 0.48862 0.49279 0.50689 0.51369 0.51449 0.51843 0.52515 0.52707 0.53560 0.54126 0.54542 0.55700 0.55728 0.55943 0.56298 0.56978 0.57651 0.57775 0.57886 0.58303 0.59699 0.60758 0.60819 0.61136 0.62006 0.62842 0.63215 0.63755 0.64696 0.65061 0.65869 0.66517 0.66737 0.67573 0.68384 0.69010 0.69239 0.69714 0.71459 0.71815 0.73714 0.74700 0.77835 0.78214 0.82001 0.95232 0.96371 0.96510 0.97062 0.97338 0.98870 0.99283 0.99924 1.00118 1.00315 1.00778 1.01390 1.02132 1.02533 1.02674 1.03560 1.03980 1.04730 1.05141 1.05283 1.05834 1.06405 1.06943 1.07125 1.07772 1.08616 1.08851 1.09566 1.10235 1.10327 1.10616 1.11596 1.11796 1.12165 1.12857 1.13816 1.14301 1.14456 1.15095 1.16840 1.17269 1.18430 1.20091 1.22298 1.23372 1.23889 1.24139 1.25116 1.25982 1.26350 1.27312 1.27832 1.28800 1.29633 1.30217 1.31494 1.32152 1.32582 1.33131 1.33910 1.34360 1.35330 1.35668 1.36153 1.37295 1.37690 1.38905 1.39179 1.39677 1.40087 1.40576 1.40770 1.41320 1.42185 1.42264 1.43400 1.43954 1.44365 1.44676 1.45037 1.46299 1.46348 1.47145 1.47747 1.48091 1.48116 1.48368 1.49203 1.49909 1.50555 1.51666 1.52703 1.52982 1.54199 1.54877 1.55651 1.56406 1.57100 1.58097 1.59590 1.59775 1.60872 1.61558 1.62922 1.63232 1.64193 1.65329 1.66208 1.67569 1.68775 1.69677 1.69870 1.70593 1.71139 1.72077 1.72339 1.72862 1.74592 1.75084 1.76193 1.76925 1.77457 1.78261 1.79385 1.79693 1.80394 1.81685 1.82865 1.85717 1.86917 1.87801 1.96103 2.02099 2.03814 2.05050 2.06700 2.07932 2.08318 2.14176 2.16711 2.18525 2.22113 2.22676 2.23548 2.25943 2.27314 2.27951 2.29656 2.30261 2.30622 2.31377 2.32991 2.33870 2.35246 2.36739 2.37434 2.38984 2.40536 2.41431 2.42746 2.42932 2.44083 2.45476 2.47432 2.49249 2.51442 2.56787 2.58163 2.59678 2.62169 2.65722 2.68117 2.69458 2.70156 2.70620 2.71327 2.72386 2.73815 2.73989 2.74263 2.74910 2.75704 2.76611 2.77538 2.78349 2.78871 2.80295 2.80790 2.81767 2.83108 2.84386 2.85565 2.86566 2.92102 2.94830 2.98776 3.06981 3.07548 3.08317 3.09132 3.09368 3.10118 3.10749 3.10823 3.11254 3.11805 3.12165 3.12575 3.12909 3.13869 3.14113 3.14722 3.15123 3.15598 3.15757 3.15909 3.16359 3.16610 3.17260 3.18221 3.18634 3.19194 3.19818 3.20815 3.21390 3.24202 3.26543 3.30323 3.31109 3.31914 3.32931 3.33219 3.34263 3.34536 3.35504 3.36037 3.36275 3.37693 3.38034 3.40552 3.40809 3.57346 3.69974 3.70427 3.70568 3.70910 3.71935 3.72233 3.73530 3.74183 3.75769 3.76082 3.76699 3.78273 3.80275 3.80403 3.81577 3.82347 3.84333 3.85369 3.85853 3.86270 3.89844 3.90436 3.91883 3.92591 3.92813 3.93241 3.94042 3.94454 3.94584 3.94779 3.95218 3.95718 3.96266 3.97066 3.98529 3.98673 4.02085 4.05252 4.10952 4.21054 4.23503 4.39536 4.65508 4.67261 5.01739 5.02319 5.02900 5.03800 5.04379 5.04553 5.05120 5.05806 5.07487 5.07708 5.07952 5.11996 5.19865 5.22046 5.23825 5.35471 5.37557 5.38578 5.39925 5.41112 5.41169 5.42886 5.43929 5.44808 5.47077 5.47644 5.47881 5.51262 5.52704 5.56708 5.63194 5.66586 5.67986 5.68383 5.68732 5.69357 5.70204 5.70856 5.72343 5.73340 5.74341 5.74802 5.75404 5.76805 5.82226 6.36639 6.41942 6.42975 6.44341 6.46089 6.48913 6.53366 6.66650 6.69598 14.58852 49.88975 49.89317 49.89779 49.91591 49.92184 49.92210 49.93378 49.93788 49.94588 49.95115 49.96212 49.96870 49.98547 49.99544 50.01055 66.85428 66.86019 66.88619 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 0.982504 -0.429917 -0.466027 -0.421343 -0.989203 0.420873 0.392471 -0.948455 0.452188 -0.695201 0.325637 0.447213 0.351917 -0.740877 0.310762 -0.783410 0.402400 -0.639128 0.316134 0.307989 -0.686452 0.360475 0.322556 -0.711353 0.304913 0.395593 -0.778321 0.404737 0.350224 -0.757840 0.423131 0.337995 -0.714170 0.401404 0.296364 -0.942320 0.454254 0.496021 -0.664176 0.304367 0.350466 -0.784483 0.386830 0.375614 -0.810129 0.384093 0.488847 0.414832 -1.00000 -0.1392 -4.9624 0.1319 4.9662 -187.9153 -171.8032 -163.7150 1.6737 28.4051 -4.6864 -13.4375 2.6747 10.7628 1.6737 28.4051 -4.6864 -23.8339 -52.7996 -35.7300 1.7244 -119.0483 7.3583 28.4336 -39.2159 -31.6282 -8.2985 -5026.1822 -3748.4995 -2483.9592 -109.8353 342.3176 268.7080 183.2769 182.5349 -47.4583 -1421.0326 -1112.5825 -1104.9782 -159.7730 156.7957 -124.8622 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4961938 RMSD=6.518e-09 Dipole=0.4743651,1.729546,-0.7753174 Quadrupole=-13.2611901,8.3642667,4.8969234,-2.9617105,-17.7415077,9.227313 PG=C01 [X(B1F3H29O15)] 0 0.1217309205 0.1410138549 -1.8707646865 0 1.0286322799 -0.5655148338 -2.7216125483 0 0.2517814394 1.5290098599 -2.2000976651 0 -1.2123379476 -0.2512787954 -2.2143149286 0 0.3467635004 -0.1296715788 -0.4878475602 0 -3.3339027411 -0.6105431266 1.8123224242 0 2.8294562949 -2.4984879346 1.4796360144 0 2.8966248023 0.4623279355 0.3686115819 0 2.6119997551 1.3080181719 0.7818818356 0 1.7227333582 2.6123145267 1.6462255711 0 0.9586837045 2.0951024756 1.9533220687 0 3.2670947418 0.6621742432 -0.5157186899 0 1.3663084993 3.1010639528 0.8714686873 0 -2.771882384 -0.5667781066 2.6242224214 0 -2.3076774621 -1.413550233 2.6500982958 0 3.0926419367 -1.7417755018 2.043099864 0 3.105144248 -0.9753451089 1.4341217372 0 3.6093167202 0.5964049335 -2.3200652603 0 2.7609803321 0.2043705201 -2.5879121066 0 3.6077716486 1.4783503259 -2.7129566534 0 0.5221511976 3.8050384595 -0.5732594426 0 -0.3711468981 3.7627620044 -0.1738058039 0 0.5333074172 3.042413241 -1.1752816706 0 2.0760489608 -3.8427181214 0.456281308 0 2.3658697038 -3.7297356605 -0.4573675401 0 1.1875620551 -3.4208736281 0.4961672223 0 0.5806709946 -1.2563701666 3.1768263 0 1.4923489408 -1.3981218458 2.8375987056 0 0.3169108873 -0.3880185992 2.8288311252 0 -1.9188679872 3.2002669552 0.6233683266 0 -1.5187166433 2.4772502642 1.1641791581 0 -2.426571057 3.7471726395 1.2356635966 0 -3.2447207901 1.5111625484 -1.168337281 0 -2.806368893 2.1375688845 -0.5552657469 0 -2.5201864155 1.0095655913 -1.5739632261 0 -0.7191625511 1.0409058866 1.7858327781 0 -0.4455558626 0.6331403363 0.9347110221 0 -1.4808170817 0.4992188815 2.1033863732 0 -2.5411745962 -2.4926528901 -0.9290679421 0 -2.1300964213 -1.8325669937 -1.5092837808 0 -1.8736250621 -2.6127416935 -0.2240095201 0 -4.2330462503 -0.6442807329 0.3109330149 0 -3.951581043 0.1660671674 -0.1671629687 0 -3.7201476381 -1.3573910569 -0.1270926011 0 -0.3089034322 -2.4786713758 0.7642521281 0 -0.1800881999 -2.1998617098 1.6938124996 0 1.2784218961 0.033656566 -0.2138812235 0 -0.0707904606 -1.6678584304 0.2573389518 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:.1217,.141,-1.8708;1.0286,-.5655,-2.7216;.2518,1.529,-2.2001;-1.2123,-.2513,-2.2143;.3468,-.1297,-.4878;-3.3339,-.6105,1.8123;2.8295,-2.4985,1.4796;2.8966,.4623,.3686;2.612,1.308,.7819;1.7227,2.6123,1.6462;.9587,2.0951,1.9533;3.2671,.6622,-.5157;1.3663,3.1011,.8715;-2.7719,-.5668,2.6242;-2.3077,-1.4136,2.6501;3.0926,-1.7418,2.0431;3.1051,-.9753,1.4341;3.6093,.5964,-2.3201;2.761,.2044,-2.5879;3.6078,1.4784,-2.713;.5222,3.805,-.5733;-.3711,3.7628,-.1738;.5333,3.0424,-1.1753;2.076,-3.8427,.4563;2.3659,-3.7297,-.4574;1.1876,-3.4209,.4962;.5807,-1.2564,3.1768;1.4923,-1.3981,2.8376;.3169,-.388,2.8288;-1.9189,3.2003,.6234;-1.5187,2.4773,1.1642;-2.4266,3.7472,1.2357;-3.2447,1.5112,-1.1683;-2.8064,2.1376,-.5553;-2.5202,1.0096,-1.574;-.7192,1.0409,1.7858;-.4456,.6331,.9347;-1.4808,.4992,2.1034;-2.5412,-2.4927,-.9291;-2.1301,-1.8326,-1.5093;-1.8736,-2.6127,-.224;-4.233,-.6443,.3109;-3.9516,.1661,-.1672;-3.7201,-1.3574,-.1271;-.3089,-2.4787,.7643;-.1801,-2.1999,1.6938;1.2784,.0337,-.2139;-.0708,-1.6679,.2573; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF34/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 CONF34 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 2109.8046210255 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) -0.0594645765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430243 0.000000 1.432448 2.294016 0.000000 1.432362 2.319061 2.305054 0.000000 1.427014 2.375839 2.385801 2.329437 0.000000 5.106013 6.292083 5.790884 4.565514 4.366844 0.000000 5.052121 4.962846 6.033704 5.918726 3.955508 6.454612 0.000000 3.580235 3.754376 3.838134 4.905540 2.754229 6.484969 3.163118 0.000000 3.820978 4.276874 3.809419 5.102368 2.968242 6.332175 3.876034 0.983359 0.000000 4.586911 5.445951 4.258104 5.631925 3.737118 5.998664 5.231911 2.762745 1.799743 0.000000 4.375225 5.379479 4.251008 5.252432 3.359074 5.076091 4.982493 2.988792 2.173759 0.972414 0.000000 3.464256 3.374004 3.560990 4.876981 3.025910 7.114264 3.763343 0.979401 1.590607 3.295770 3.671268 0.000000 4.222643 5.144712 3.626023 5.235425 3.650324 6.062443 5.819420 3.091547 2.185128 0.982936 1.532489 3.389021 0.000000 5.392483 6.559105 6.067037 5.093443 4.427414 0.988415 6.034615 6.186987 5.991266 5.591483 4.631721 6.916560 5.800848 0.000000 5.362546 6.380079 6.223656 5.119879 4.305938 1.549138 5.379332 5.984051 5.924558 5.784424 4.844095 6.738629 6.086332 0.966012 0.000000 5.262085 5.324116 6.064095 6.235384 4.067484 6.529427 0.979475 2.774960 3.335106 4.581731 4.391295 3.515247 5.273143 6.009240 5.444229 0.000000 4.590129 4.663688 5.255571 5.698773 3.466669 6.460452 1.548560 1.801582 2.425357 3.850630 3.782130 2.551387 4.467353 6.010217 5.565003 0.978992 0.000000 3.545773 2.858536 3.486716 4.896744 3.811622 8.169556 4.962285 2.784760 3.335133 4.832655 5.247265 1.837691 4.635762 8.155898 7.984564 4.977072 4.101037 0.000000 2.735681 1.900429 2.863765 4.016771 3.217188 7.561332 4.884166 2.970854 3.549048 4.980369 5.238888 2.181679 4.722633 7.640261 7.466305 5.034258 4.205584 0.972166 0.000000 3.827563 3.290808 3.395329 5.145262 4.262748 8.545670 5.830853 3.321761 3.637921 4.882798 5.401130 2.368556 4.528296 8.565513 8.492231 5.766684 4.844741 0.965502 1.534834 0.000000 3.907548 4.896292 2.810695 4.706934 3.939543 6.329101 7.019436 4.207013 3.526895 2.791075 3.081892 4.173203 1.815329 6.339348 6.755119 6.649805 5.792538 4.783017 4.694251 4.417334 0.000000 4.029846 5.213893 3.079537 4.580808 3.970523 5.643441 7.223640 4.676047 3.979732 3.003394 3.012343 4.792426 2.132884 5.686599 6.206351 6.871131 6.092593 5.520538 5.319801 5.243817 0.979455 0.000000 3.011845 3.956467 1.849296 3.869790 3.251075 6.101244 6.559152 3.824358 3.340595 3.092026 3.296438 3.684312 2.210547 6.195706 6.523828 6.308457 5.437436 4.093326 3.874602 3.776648 0.971675 1.529671 0.000000 5.010451 4.683605 6.264165 5.553738 4.203394 6.446191 1.849820 4.383429 5.188771 6.573298 6.224737 4.759982 6.992297 6.239727 5.470900 2.822307 3.199537 5.455715 5.110300 6.379970 7.871641 8.014306 7.242036 0.000000 4.692180 4.114280 5.929661 5.290567 4.127733 6.882460 2.341552 4.305501 5.193773 6.712699 6.459128 4.483802 7.030274 6.774732 6.071499 3.276053 3.422123 4.871478 4.491383 5.809833 7.757935 7.981804 7.052353 0.965150 0.000000 4.407426 4.304932 5.713745 4.811711 3.536557 5.483964 2.124576 4.244575 4.947027 6.165095 5.709788 4.692510 6.535172 5.324630 4.570062 2.973500 3.246150 5.471251 5.012942 6.337057 7.334865 7.381264 6.707896 0.984354 1.546943 0.000000 5.257517 5.955630 6.064472 5.769705 3.841093 4.195575 3.079017 4.025374 4.054398 4.314367 3.587788 4.953037 4.991907 3.467063 2.940188 2.798384 3.080415 6.543798 6.334013 7.164606 6.299558 6.109368 6.117404 4.040633 4.744664 3.498475 0.000000 5.139671 5.640310 5.956970 5.844006 3.738974 4.996416 2.200619 3.395462 3.578098 4.189994 3.642713 4.317323 4.911642 4.349751 3.804681 1.819413 2.179357 5.921249 5.797722 6.599831 6.296675 6.259065 6.061462 3.462287 4.129923 3.109135 0.983019 0.000000 4.733304 5.598703 5.382320 5.271681 3.326859 3.796215 3.547857 3.664791 3.511976 3.518081 2.710033 4.581758 4.135964 3.100720 2.823495 3.186646 3.172446 6.190328 5.972061 6.710030 5.403524 5.168968 5.277083 4.545163 5.115116 3.923973 0.971959 1.549852 0.000000 4.443397 5.835903 3.934054 4.523804 4.178083 4.235352 7.466966 5.545285 4.912687 3.827948 3.357152 5.885036 3.296025 4.349906 5.054317 7.180157 6.582838 6.782678 6.417842 6.681303 2.785003 1.829570 3.045197 8.098822 8.218996 7.314752 5.712220 6.138762 4.768497 0.000000 4.166528 5.553988 3.918186 4.353500 3.606279 3.639981 6.615443 4.918138 4.309997 3.279879 2.627983 5.387072 2.966175 3.601147 4.238955 6.311680 5.776969 6.478755 6.128620 6.504680 2.991130 2.181665 3.162798 7.305167 7.499740 6.523653 4.732663 5.185109 3.788187 0.987598 0.000000 5.398900 6.796892 4.888586 5.418886 5.068708 4.488371 8.166616 6.314935 5.616279 4.321249 3.834621 6.708382 3.864716 4.545053 5.352366 7.825741 7.276086 7.681308 7.354037 7.559924 3.459843 2.492311 3.882039 8.859315 9.040907 8.061619 6.151996 6.663196 5.211975 0.965284 1.562694 0.000000 3.701852 4.998680 3.645597 2.886321 4.006765 3.659771 7.744978 6.417039 6.176228 5.814628 5.268240 6.599275 5.286794 4.350278 4.900250 7.813904 7.299062 7.010071 6.308038 7.024498 4.450316 3.783678 4.076552 7.721011 7.710462 6.836716 6.416643 6.852101 5.680622 2.796635 3.058275 3.383538 0.000000 3.780283 5.167877 3.525351 3.316621 3.884220 3.665499 7.576039 6.015324 5.642237 5.058134 4.524427 6.250225 4.513882 4.174186 4.809730 7.523240 6.970931 6.830134 6.234123 6.799367 3.722879 2.952469 3.515196 7.786210 7.822205 6.924831 6.076131 6.518559 5.252198 1.818286 2.174839 2.437724 0.979997 0.000000 2.796820 4.048715 2.888888 1.926200 3.270613 3.841070 7.088694 5.780563 5.654946 5.562444 5.071752 5.893487 5.045725 4.491433 4.874356 7.221971 6.680778 6.188552 5.437569 6.250515 4.251105 3.762832 3.689884 6.985122 6.897920 6.136907 6.108992 6.431118 5.420974 3.160541 3.264118 3.923934 0.970094 1.546621 0.000000 3.858447 5.094354 4.131419 4.232510 2.770573 3.092709 5.021331 3.926473 3.489399 2.907176 1.988605 4.618531 3.070749 2.738833 3.048719 4.726453 4.337544 5.982618 5.651622 6.257222 3.840131 3.371913 3.787204 5.781929 6.108060 5.020589 2.983606 3.456277 2.050151 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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:-.1669,-.9103,-1.671;-1.231,-.8381,-2.6239;.0369,-2.3006,-1.3927;1.0272,-.4252,-2.2957;-.4288,-.1376,-.5002;3.0628,2.0371,.9659;-3.3786,2.2513,.6122;-2.7462,-.8416,.8111;-2.2592,-1.3529,1.4954;-1.0677,-1.9504,2.7047;-.4464,-1.2025,2.6855;-3.0714,-1.4687,.1327;-.6161,-2.6316,2.1587;2.5409,2.2206,1.785;1.8864,2.8795,1.5193;-3.4423,1.7651,1.4601;-3.2789,.8303,1.2195;-3.4479,-2.2427,-1.4909;-2.7238,-1.8293,-1.9907;-3.2396,-3.1855,-1.4904;.3501,-3.6808,1.0357;1.213,-3.2854,1.2776;.1456,-3.2639,.1822;-2.9885,3.1664,-.9473;-3.2569,2.6207,-1.6968;-2.0239,3.0001,-.8431;-.8698,2.3483,2.3946;-1.794,2.1367,2.1349;-.4096,1.4922,2.4;2.5914,-2.1248,1.594;2.0371,-1.3447,1.8381;3.2258,-2.2415,2.3121;3.4415,-1.1071,-.8683;3.1772,-1.4948,-.0079;2.6109,-.9896,-1.3556;.9243,.0135,1.9128;.5468,-.0432,1.0073;1.5374,.7868,1.8934;1.7955,2.3748,-2.1911;1.5469,1.4611,-2.4025;1.13,2.6354,-1.523;3.9032,1.6263,-.5136;3.8183,.6507,-.5866;3.2264,1.9618,-1.1403;-.3401,2.6003,-.3914;-.383,2.7181,.5795;-1.2889,-.3645,-.0779;-.3833,1.6213,-.4954; 0.2232872 0.2000948 0.1729570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 1.86D-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= 1098 1098 1098 1098 1098 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50717413448 -1471.55804187725 -0.050867742770 -1471.55827100600 -0.000229128756 -1471.55843038340 -0.000159377400 -1471.55844484091 -0.000014457504 -1471.55844598359 -0.000001142681 -1471.55844602022 -0.000000036630 -1471.55844603429 -0.000000014074 -1471.55844603449 -0.000000000197 -1471.55844603 9 1.466495259143e+03 -7.723230672243e+03 2.675417610844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.31945 2.32871 2.34059 2.35282 2.35516 2.36184 2.37862 2.39110 2.39665 2.41590 2.53637 2.57060 2.62472 2.66211 2.70484 2.71517 2.72192 2.73510 2.74044 2.75053 2.75728 2.76407 2.77212 2.78048 2.78742 2.79856 2.80818 2.81522 2.82759 2.83373 2.84057 2.84337 2.84956 2.87646 2.88080 2.89005 2.90380 2.91106 2.93263 2.96154 2.98538 2.99269 3.01433 3.02998 3.07103 3.11970 3.12291 3.13584 3.14180 3.14781 3.15261 3.16778 3.17747 3.18082 3.19693 3.20129 3.20755 3.23334 3.23718 3.24286 3.24785 3.26168 3.26392 3.28237 3.28660 3.28974 3.29988 3.31522 3.32488 3.33080 3.33855 3.34347 3.35286 3.36110 3.36481 3.37128 3.38157 3.38349 3.39535 3.40163 3.40809 3.41755 3.42877 3.43437 3.44481 3.44518 3.45703 3.45825 3.46648 3.47070 3.47683 3.48574 3.49002 3.49110 3.49998 3.50060 3.50879 3.51174 3.51489 3.51879 3.53063 3.53384 3.54201 3.54753 3.55172 3.56592 3.57444 3.58321 3.58938 3.59256 3.60055 3.61510 3.61863 3.62068 3.63245 3.64544 3.66015 3.67083 3.68822 3.70338 3.72891 3.74044 3.78132 3.83770 3.85785 3.88563 3.88784 3.89323 3.90769 3.93530 3.93926 3.96762 3.97495 3.99649 4.00052 4.01033 4.02842 4.04816 4.05093 4.06421 4.07370 4.08537 4.10541 4.11341 4.12738 4.14089 4.14389 4.15260 4.15393 4.16669 4.16763 4.17434 4.18045 4.18961 4.19801 4.20902 4.21463 4.22135 4.23137 4.23442 4.24654 4.25402 4.25954 4.26507 4.28619 4.28798 4.29409 4.31783 4.33931 4.35241 4.35870 4.35980 4.36415 4.36862 4.39372 4.39668 4.40788 4.42185 4.44552 4.46201 4.48602 4.49860 4.51476 4.63335 4.65963 4.66454 4.68653 4.69425 4.70534 4.72245 4.72961 4.74933 4.75204 4.75467 4.76243 4.76693 4.77106 4.78202 4.78615 4.79123 4.79645 4.80079 4.80774 4.82506 4.83649 4.85251 4.86221 4.87359 4.88598 4.88999 4.90348 4.90963 4.91094 4.91764 4.92484 4.93064 4.94317 4.95180 4.95740 4.97121 4.99040 4.99927 5.01086 5.01529 5.02018 5.02316 5.02469 5.02523 5.02843 5.03128 5.03359 5.04710 5.05121 5.05501 5.06274 5.08161 5.08803 5.10321 5.10441 5.13647 5.13971 5.16249 5.17309 5.18286 5.19208 5.19439 5.20009 5.21104 5.21286 5.22161 5.22818 5.23269 5.23355 5.25209 5.25948 5.27338 5.27736 5.28098 5.28576 5.29091 5.29695 5.30298 5.30776 5.30898 5.31145 5.31897 5.32851 5.33095 5.33611 5.34336 5.34850 5.35948 5.36478 5.36998 5.37328 5.37488 5.38387 5.39106 5.39312 5.40227 5.40731 5.41069 5.41783 5.42176 5.43082 5.43406 5.43928 5.44432 5.44741 5.45284 5.45985 5.46477 5.48087 5.48217 5.49097 5.49722 5.49990 5.52090 5.52825 5.53471 5.54482 5.56605 5.56981 5.57930 5.59028 5.59385 5.59846 5.60131 5.60376 5.60633 5.60987 5.61359 5.61607 5.62156 5.62848 5.63409 5.63812 5.64328 5.64900 5.65963 5.66633 5.67411 5.68303 5.68894 5.70472 5.71704 5.72242 5.73077 5.74306 5.74613 5.75612 5.75926 5.77710 5.78885 5.80445 5.80533 5.83474 5.85178 5.87416 5.88661 5.89181 5.90811 5.91476 5.92541 5.93755 5.94296 5.94893 5.97246 5.98335 6.00272 6.03145 6.03186 6.19387 6.49418 6.52911 6.54938 6.56552 6.60153 6.64887 6.65419 6.65995 6.67882 6.69487 6.71411 6.74289 6.76336 6.78574 6.81550 6.86406 6.87663 6.91087 6.95010 6.96218 6.96622 6.97006 6.97134 6.98070 6.98864 6.99011 6.99263 7.01220 7.01385 7.01721 7.02588 7.02748 7.03884 7.05417 7.05555 7.06161 7.06931 7.07443 7.08155 7.09699 7.10467 7.10659 7.11784 7.12775 7.13599 7.14507 7.16007 7.16956 7.19132 7.20539 7.25639 7.31652 7.39561 7.41975 7.45287 7.48076 7.66531 8.06901 8.08990 14.36156 14.37099 14.37403 14.37715 14.37922 14.38082 14.38365 14.38438 14.38701 14.38905 14.39025 14.39297 14.39369 14.39462 14.40098 14.40260 14.40645 14.40748 14.40921 14.41241 14.41561 14.41991 14.42323 14.42712 14.43743 14.44860 14.45049 14.45246 14.45442 14.46205 14.46504 14.46688 14.47209 14.47367 14.48129 14.48804 14.49285 14.50778 14.51229 14.52266 14.53139 14.58012 14.59020 14.61391 14.65946 14.67088 14.68688 14.68742 14.69004 14.69509 14.69580 14.70431 14.70599 14.70780 14.71048 14.71861 14.73080 14.74477 14.76094 14.82897 15.02814 15.06066 15.07133 15.07140 15.07737 15.08418 15.08478 15.08776 15.08981 15.09084 15.09288 15.09430 15.10031 15.10843 15.12358 16.08792 19.35237 19.37799 19.38729 19.40554 19.41037 19.41539 19.43204 19.45338 19.48444 19.51840 19.55549 19.59159 19.59854 19.63137 19.67708 50.01421 50.03185 50.03957 50.04175 50.05392 50.05978 50.06087 50.06594 50.07105 50.07789 50.09209 50.10730 50.11745 50.12857 50.25768 67.01915 67.07894 67.08434 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 1.433855 -0.558087 -0.539719 -0.421861 -1.499873 0.473136 0.427028 -0.946592 0.451908 -0.751569 0.311609 0.442703 0.405342 -0.783577 0.295037 -0.857393 0.428640 -0.658238 0.356865 0.285743 -0.758427 0.383877 0.357869 -0.752505 0.280056 0.451787 -0.788455 0.441756 0.337296 -0.769722 0.480589 0.301359 -0.781935 0.425420 0.343114 -1.032558 0.618001 0.530235 -0.714872 0.330641 0.373173 -0.849723 0.413374 0.407154 -0.916330 0.351727 0.627244 0.614902 -1.00000 -0.1389 -4.6607 0.3735 4.6777 -184.2069 -168.8093 -161.6282 1.5452 27.5124 -4.6280 -12.6588 2.7388 9.9200 1.5452 27.5124 -4.6280 -22.3415 -48.9839 -32.6593 0.4039 -114.8779 8.1117 28.3221 -36.9741 -28.6557 -8.3840 -4932.3643 -3688.9031 -2459.6296 -108.5250 334.2984 256.5667 174.3315 174.6506 -45.5433 -1394.6993 -1097.9284 -1088.8020 -155.0058 149.7822 -120.1673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.558446 RMSD=6.157e-09 Dipole=0.4599809,1.6633631,-0.6391424 Quadrupole=-12.6150408,8.2122935,4.4027473,-2.9605516,-17.2044955,8.7963395 PG=C01 [X(B1F3H29O15)] 0 0.1217309205 0.1410138549 -1.8707646865 0 1.0286322799 -0.5655148338 -2.7216125483 0 0.2517814394 1.5290098599 -2.2000976651 0 -1.2123379476 -0.2512787954 -2.2143149286 0 0.3467635004 -0.1296715788 -0.4878475602 0 -3.3339027411 -0.6105431266 1.8123224242 0 2.8294562949 -2.4984879346 1.4796360144 0 2.8966248023 0.4623279355 0.3686115819 0 2.6119997551 1.3080181719 0.7818818356 0 1.7227333582 2.6123145267 1.6462255711 0 0.9586837045 2.0951024756 1.9533220687 0 3.2670947418 0.6621742432 -0.5157186899 0 1.3663084993 3.1010639528 0.8714686873 0 -2.771882384 -0.5667781066 2.6242224214 0 -2.3076774621 -1.413550233 2.6500982958 0 3.0926419367 -1.7417755018 2.043099864 0 3.105144248 -0.9753451089 1.4341217372 0 3.6093167202 0.5964049335 -2.3200652603 0 2.7609803321 0.2043705201 -2.5879121066 0 3.6077716486 1.4783503259 -2.7129566534 0 0.5221511976 3.8050384595 -0.5732594426 0 -0.3711468981 3.7627620044 -0.1738058039 0 0.5333074172 3.042413241 -1.1752816706 0 2.0760489608 -3.8427181214 0.456281308 0 2.3658697038 -3.7297356605 -0.4573675401 0 1.1875620551 -3.4208736281 0.4961672223 0 0.5806709946 -1.2563701666 3.1768263 0 1.4923489408 -1.3981218458 2.8375987056 0 0.3169108873 -0.3880185992 2.8288311252 0 -1.9188679872 3.2002669552 0.6233683266 0 -1.5187166433 2.4772502642 1.1641791581 0 -2.426571057 3.7471726395 1.2356635966 0 -3.2447207901 1.5111625484 -1.168337281 0 -2.806368893 2.1375688845 -0.5552657469 0 -2.5201864155 1.0095655913 -1.5739632261 0 -0.7191625511 1.0409058866 1.7858327781 0 -0.4455558626 0.6331403363 0.9347110221 0 -1.4808170817 0.4992188815 2.1033863732 0 -2.5411745962 -2.4926528901 -0.9290679421 0 -2.1300964213 -1.8325669937 -1.5092837808 0 -1.8736250621 -2.6127416935 -0.2240095201 0 -4.2330462503 -0.6442807329 0.3109330149 0 -3.951581043 0.1660671674 -0.1671629687 0 -3.7201476381 -1.3573910569 -0.1270926011 0 -0.3089034322 -2.4786713758 0.7642521281 0 -0.1800881999 -2.1998617098 1.6938124996 0 1.2784218961 0.033656566 -0.2138812235 0 -0.0707904606 -1.6678584304 0.2573389518