Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OBF3OH CONF188 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.703,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0207,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2965,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4566,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9033;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6343;1.429,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9478,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7197;.5213,-.1989,-3.2673; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521620/Gau-3673339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521620/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF188/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 CONF188 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 7 8 8 8 8 9 10 10 10 13 14 14 16 16 17 18 18 18 20 21 21 21 23 24 24 27 27 27 29 30 30 30 31 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 15 19 27 11 13 40 30 15 34 17 43 45 19 20 35 24 22 23 32 36 25 26 28 29 48 42 31 32 47 33 34 35 37 38 39 40 41 43 44 46 48 1.4043 1.4093 1.4279 1.4364 1.7604 1.7799 0.9884 0.963 0.9633 0.9867 0.9623 1.8098 1.8649 1.7073 0.9633 0.9824 1.7278 1.7314 0.9774 1.8613 0.9775 1.7823 1.8674 0.974 0.9795 1.7881 1.7881 0.9627 0.9884 1.7591 1.7048 0.9625 0.9805 0.9815 0.9851 1.8789 1.7513 0.9907 0.9834 1.6952 1.6934 0.9768 0.9821 0.9863 0.9647 1.7167 0.9859 0.9627 0.9819 0.9622 0.963 0.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 15 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 20 20 25 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 23 23 37 37 37 40 29 29 43 17 17 46 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 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 26 28 47 28 47 47 12 15 19 15 19 19 13 40 40 15 34 34 17 43 43 20 35 35 23 32 32 25 26 26 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 37 38 38 40 41 41 43 44 44 46 48 48 108.881 107.1496 109.1 107.1195 112.2339 112.1808 115.6285 124.843 115.2916 85.9184 108.7328 102.2138 105.7986 117.2394 99.481 117.641 117.0789 98.4928 103.3449 100.5672 102.2398 104.0089 99.5718 92.8592 103.8961 98.1663 97.4826 104.4182 94.226 106.8162 104.4517 98.5437 97.1064 104.3034 100.0934 103.9252 107.7737 115.6836 135.2783 105.0949 89.8056 97.7038 127.1663 115.5731 96.3277 105.9064 109.4696 97.6228 95.7364 103.7917 103.4766 106.6926 100.4359 103.3993 105.6982 100.9944 104.3335 94.9521 103.7536 104.5009 96.4522 92.8931 103.4975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 27 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 27 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 48 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 48 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 45 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 45 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 1 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 1 -1 -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 -2 178.1758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6834 174.21 175.0578 172.7196 177.3945 175.3313 176.5799 184.5588 175.1789 174.478 170.7653 168.448 180.4437 175.3121 178.064 172.4954 174.013 168.4672 173.9933 182.0559 186.1743 172.5855 170.6431 179.0033 180.6159 177.3849 184.3583 172.785 177.6772 181.3844 185.6245 171.3702 176.6792 180.4796 185.1818 182.0913 187.0896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 2 3 3 3 4 4 4 1 1 28 28 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 19 19 9 9 12 12 15 15 12 12 12 15 15 15 19 19 19 11 11 11 40 40 40 11 11 13 13 6 6 15 15 7 7 17 17 7 7 43 43 19 19 35 35 19 19 20 20 22 22 22 23 23 23 22 22 32 32 9 9 28 28 48 48 9 9 28 28 29 29 13 13 32 32 47 47 23 23 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 36 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 14 14 14 14 14 14 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 33 33 33 33 30 30 30 30 30 30 36 36 36 36 42 42 42 42 42 42 45 45 45 45 45 45 33 33 33 33 33 33 39 39 39 39 26 28 47 26 28 47 26 28 47 20 25 20 25 20 25 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 6 34 6 34 6 34 20 35 20 35 20 35 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 31 35 31 35 29 44 29 44 46 48 46 48 25 26 25 26 31 34 31 34 13 31 47 13 31 47 37 38 37 38 43 44 43 44 43 44 17 46 17 46 17 46 34 35 34 35 34 35 40 41 40 41 37.159 -66.5959 165.5222 -83.606 172.6392 44.7572 155.7245 51.9696 -75.9124 168.9264 -84.2813 -64.7525 42.0398 36.2523 143.0446 -173.7806 -47.6897 49.2822 69.0593 -164.8498 -67.8778 -38.805 87.2859 -175.7422 -13.8814 -147.9085 103.1114 120.3812 -13.646 -122.626 -151.2202 74.7526 -34.2274 13.6262 -85.6054 -116.718 144.0504 117.3344 18.1028 -7.7999 98.8133 106.4294 -146.9574 -126.4442 -19.831 -167.9501 74.4689 -61.6469 55.7019 -61.8791 162.0051 -47.2096 -164.7906 59.0936 100.8343 -117.6245 -17.736 -156.8116 -15.2703 84.6181 84.5131 -20.9984 -21.5795 -127.091 -18.9819 -122.9712 85.0684 -18.9209 -75.5414 28.5241 29.1504 133.216 -25.4329 78.1438 -124.3238 -20.7471 -46.9253 60.0652 -145.2525 -38.2621 -76.2759 21.6337 29.3314 127.2409 139.0406 -69.9927 41.1522 33.8174 -175.2159 -64.0711 -142.4699 -35.5851 -42.5516 64.3333 -178.4709 75.9351 60.9124 -44.6816 -29.5121 -135.1061 167.2889 -96.8716 -79.1681 16.6714 25.6775 121.517 133.2041 -121.98 -7.0486 97.7674 -109.7661 -4.9502 42.0826 149.7879 -62.5514 45.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2085.2970223944 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.21D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 48 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00158 0.00165 0.00239 0.00284 0.00305 0.00330 0.00352 0.00410 0.00440 0.00443 0.00503 0.00562 0.00579 0.00621 0.00701 0.00766 0.00867 0.00963 0.00980 0.01115 0.01337 0.01424 0.01488 0.01687 0.01717 0.01978 0.02131 0.02399 0.02500 0.02637 0.02711 0.03071 0.03132 0.03223 0.03455 0.03635 0.03656 0.03902 0.03993 0.04111 0.04269 0.04366 0.04420 0.04570 0.04614 0.04694 0.04848 0.04974 0.05052 0.05239 0.05405 0.05420 0.05527 0.05600 0.05628 0.05742 0.05771 0.05885 0.05953 0.05993 0.06047 0.06183 0.06260 0.06299 0.06389 0.06408 0.06656 0.06726 0.06832 0.06956 0.07026 0.07097 0.07217 0.07247 0.07390 0.07466 0.07537 0.07663 0.07773 0.07820 0.07960 0.08115 0.08189 0.08288 0.08410 0.08664 0.08898 0.08932 0.09423 0.09567 0.09783 0.10009 0.10670 0.10987 0.12945 0.13298 0.16924 0.17819 0.21812 0.23616 0.25686 0.27487 0.31547 0.36431 0.39894 0.43206 0.44768 0.46068 0.47030 0.47255 0.47926 0.48223 0.48574 0.48881 0.49166 0.49537 0.50253 0.50413 0.50688 0.50854 0.51079 0.51570 0.51862 0.51977 0.53613 0.53897 0.54758 0.54826 0.54933 0.54952 0.54984 0.55109 0.55202 0.55591 0.57098 0.63710 0.84261 -4.88680738e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.68392 2.69117 2.74437 2.69607 3.33478 3.38068 1.85961 1.83195 1.83403 1.86551 1.82358 3.44291 3.47747 3.29819 1.83335 1.85310 3.34460 3.37654 1.85301 3.53166 1.84979 3.46231 3.58923 1.84894 1.85468 3.44321 3.41491 1.82833 1.86466 3.44360 3.32634 1.82560 1.85878 1.85910 1.85881 3.58466 3.41801 1.86038 1.85491 3.34008 3.39052 1.85151 1.85701 1.86116 1.83773 3.35619 1.86383 1.82377 1.85559 1.83372 1.83395 1.84847 1.90148 1.86256 1.90973 1.85407 1.97533 1.95630 2.01556 2.08509 2.01734 1.47609 2.01059 1.78477 1.85321 1.95965 1.75863 2.09959 2.09021 1.67524 1.80219 1.91039 1.78200 1.80334 1.76589 1.64818 1.79743 1.65182 1.73945 1.81975 1.66114 1.90730 1.81539 1.77213 1.62887 1.91796 1.75277 1.81579 1.93571 2.08012 2.25102 1.83961 1.50691 1.74160 2.35618 2.03012 1.48908 1.83612 1.87528 1.67943 1.59018 1.82011 1.80193 1.82110 1.85718 1.81921 1.71208 1.92143 1.83652 1.61701 1.76952 1.81940 1.57967 1.60167 1.80722 3.05261 2.96996 3.00730 2.90332 3.00006 3.09690 3.04676 3.06717 3.22764 3.04810 2.95885 2.96877 2.92073 3.15392 2.99655 3.09714 2.95522 2.95307 2.89969 3.04113 3.21578 3.19373 3.06492 3.03990 3.09637 3.14211 3.09337 3.23100 3.08424 3.08568 3.14068 3.23168 2.96553 3.20136 3.01286 3.18624 3.15726 3.25827 0.41283 -1.30749 2.83337 -1.71120 2.85166 0.70933 2.47543 0.75511 -1.38723 3.03482 -1.28168 -1.16493 0.80176 0.58330 2.54998 -3.11459 -0.79223 0.91616 1.16155 -2.79927 -1.09088 -0.83071 1.49166 -3.08314 -0.18412 -2.57220 1.84585 2.31698 -0.07110 -1.93623 -2.45631 1.43879 -0.42634 0.18690 -1.58290 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0.00001 -0.00007 0.00010 -0.00000 -0.00004 0.00003 0.00002 -0.00013 -0.00005 -0.00007 -0.00003 -0.00011 0.00003 0.00006 0.00005 -0.00020 -0.00004 -0.00010 0.00000 0.00001 0.00002 0.00002 -0.00007 -0.00004 -0.00000 0.00003 -0.00002 0.00002 0.00006 0.00009 -0.00014 -0.00009 -0.00010 0.00009 0.00015 0.00006 0.00006 0.00012 0.00003 0.00008 0.00014 0.00004 -0.00001 -0.00007 0.00004 -0.00002 0.00003 -0.00003 -0.00004 -0.00004 -0.00008 -0.00000 -0.00000 -0.00004 0.00004 0.00004 -0.00000 0.00013 0.00006 0.00009 0.00004 -0.00004 -0.00001 -0.00002 -0.00010 -0.00007 -0.00009 -0.00001 -0.00011 -0.00003 -0.00013 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 -0.00003 -0.00002 -0.00007 -0.00001 0.00000 -0.00005 -0.00018 -0.00013 -0.00020 -0.00010 -0.00006 -0.00013 0.00017 0.00029 0.00015 0.00027 0.00005 0.00003 0.00005 0.00003 -0.00002 -0.00008 0.00001 -0.00005 -0.00002 0.00000 -0.00011 -0.00008 -0.00009 -0.00011 -0.00011 -0.00013 0.00003 0.00009 0.00004 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0.00005 -0.00004 0.00012 0.00008 0.00021 0.00006 -0.00000 0.00022 0.00007 0.00001 0.00003 0.00021 0.00004 0.00022 0.00007 0.00009 0.00006 0.00007 -0.00013 0.00002 -0.00012 0.00003 0.00013 0.00014 -0.00006 -0.00006 -0.00025 -0.00023 -0.00027 -0.00025 -0.00006 -0.00001 -0.00004 0.00001 0.00001 -0.00009 0.00004 0.00000 -0.00011 0.00002 0.00009 0.00008 0.00010 0.00008 -0.00022 -0.00026 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00009 0.00008 -0.00003 0.00007 -0.00004 -0.00010 -0.00010 0.00003 0.00003 0.00008 0.00008 -0.00015 -0.00020 -0.00013 -0.00018 -0.00003 -0.00005 0.00005 0.00003 0.00012 0.00008 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00005 -0.00015 -0.00019 -0.00001 0.00001 -0.00001 -0.00011 -0.00001 -0.00005 0.00000 -0.00027 -0.00004 0.00001 0.00000 -0.00010 0.00003 -0.00000 -0.00003 -0.00002 0.00030 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 0.00006 -0.00001 0.00000 -0.00010 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00030 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00010 0.00022 0.00002 -0.00004 -0.00017 0.00010 -0.00001 0.00007 -0.00003 0.00007 -0.00006 -0.00006 0.00002 0.00007 -0.00006 -0.00000 -0.00010 0.00001 0.00001 0.00027 -0.00004 0.00002 0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00023 0.00003 0.00004 -0.00010 -0.00005 0.00034 -0.00005 -0.00001 -0.00018 0.00001 -0.00000 -0.00005 -0.00004 0.00020 -0.00009 0.00011 -0.00001 -0.00001 0.00018 -0.00013 -0.00003 0.00003 -0.00024 -0.00002 0.00018 0.00007 0.00001 -0.00018 -0.00005 0.00002 0.00007 0.00003 -0.00013 0.00009 0.00009 0.00005 -0.00001 0.00006 0.00008 -0.00012 -0.00005 0.00003 -0.00012 -0.00013 -0.00004 -0.00011 -0.00011 -0.00005 0.00022 -0.00000 -0.00019 -0.00016 -0.00003 -0.00001 0.00007 0.00011 0.00014 -0.00014 0.00006 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00019 -0.00003 -0.00005 -0.00014 0.00033 0.00031 -0.00007 0.00028 0.00026 -0.00012 0.00030 0.00028 -0.00010 -0.00002 -0.00022 0.00023 0.00002 0.00036 0.00015 -0.00005 -0.00023 -0.00041 0.00004 -0.00014 -0.00032 0.00022 0.00004 -0.00014 0.00022 0.00017 0.00021 -0.00018 -0.00023 -0.00019 -0.00020 -0.00025 -0.00021 -0.00017 -0.00007 -0.00024 -0.00015 -0.00020 -0.00011 0.00015 0.00009 0.00010 0.00004 0.00008 0.00003 0.00004 0.00022 0.00013 -0.00010 0.00008 -0.00001 -0.00005 0.00012 0.00003 0.00003 -0.00007 -0.00020 0.00012 0.00002 -0.00012 0.00020 0.00050 0.00018 0.00049 0.00012 0.00012 0.00011 0.00011 -0.00015 -0.00005 -0.00011 -0.00001 0.00011 0.00014 -0.00017 -0.00014 -0.00035 -0.00034 -0.00038 -0.00038 -0.00003 0.00008 -0.00000 0.00011 0.00004 -0.00004 0.00014 0.00002 -0.00006 0.00012 0.00006 0.00003 0.00006 0.00003 -0.00018 -0.00022 0.00009 0.00005 0.00015 0.00011 0.00014 -0.00005 0.00011 -0.00007 0.00008 -0.00010 -0.00011 -0.00010 0.00001 0.00002 0.00009 0.00010 -0.00029 -0.00036 -0.00017 -0.00024 2.68389 2.69112 2.74441 2.69609 3.33490 3.38076 1.85962 1.83194 1.83403 1.86553 1.82358 3.44297 3.47732 3.29800 1.83334 1.85311 3.34459 3.37644 1.85300 3.53161 1.84979 3.46203 3.58918 1.84895 1.85468 3.44311 3.41494 1.82833 1.86463 3.44358 3.32664 1.82560 1.85878 1.85909 1.85881 3.58456 3.41806 1.86037 1.85491 3.33998 3.39059 1.85152 1.85701 1.86114 1.83772 3.35649 1.86384 1.82378 1.85561 1.83371 1.83395 1.84848 1.90152 1.86256 1.90973 1.85408 1.97533 1.95626 2.01546 2.08531 2.01735 1.47605 2.01041 1.78487 1.85320 1.95972 1.75860 2.09965 2.09015 1.67519 1.80221 1.91046 1.78194 1.80334 1.76579 1.64819 1.79744 1.65209 1.73940 1.81977 1.66116 1.90723 1.81541 1.77215 1.62884 1.91774 1.75280 1.81582 1.93562 2.08007 2.25137 1.83957 1.50691 1.74142 2.35619 2.03012 1.48903 1.83608 1.87548 1.67934 1.59028 1.82010 1.80192 1.82128 1.85705 1.81918 1.71210 1.92119 1.83650 1.61719 1.76958 1.81940 1.57949 1.60163 1.80724 3.05267 2.96999 3.00717 2.90341 3.00015 3.09696 3.04676 3.06724 3.22772 3.04798 2.95880 2.96880 2.92061 3.15379 2.99651 3.09703 2.95511 2.95303 2.89991 3.04112 3.21559 3.19358 3.06490 3.03989 3.09643 3.14222 3.09351 3.23086 3.08430 3.08567 3.14073 3.23173 2.96558 3.20140 3.01306 3.18621 3.15721 3.25813 0.41316 -1.30718 2.83330 -1.71092 2.85193 0.70922 2.47573 0.75539 -1.38732 3.03480 -1.28190 -1.16470 0.80178 0.58365 2.55013 -3.11465 -0.79246 0.91574 1.16159 -2.79941 -1.09120 -0.83049 1.49170 -3.08328 -0.18390 -2.57203 1.84606 2.31680 -0.07133 -1.93643 -2.45652 1.43854 -0.42655 0.18673 -1.58297 -2.03156 2.48193 1.98607 0.21637 -0.21166 1.70458 1.81286 -2.55408 -2.18958 -0.27334 -2.92428 1.22858 -1.17229 0.98507 -1.14527 2.73705 -0.74343 -2.87377 1.00855 1.71223 -1.78493 -0.15859 -2.62485 0.16118 1.78752 0.96514 -1.01271 -0.92046 -2.89832 -0.16954 -1.98082 1.63972 -0.17156 -1.33117 0.42774 0.47382 2.23272 -0.39088 1.41744 -2.05282 -0.24450 -0.76923 1.12801 -2.51094 -0.61370 -1.34846 0.27221 0.50109 2.12175 2.23946 -1.13033 0.76041 0.41681 -2.95298 -1.06224 -2.79005 -0.88246 -1.01005 0.89754 -2.92369 1.53301 1.16459 -0.66189 -0.36679 -2.19327 2.80834 -1.90498 -1.52584 0.04403 0.30017 1.87004 2.48069 -2.00439 -0.22673 1.57137 -1.95937 -0.16127 1.29657 -3.09417 -0.61258 1.27986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001026 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.383763e-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 7 8 8 8 8 9 10 10 10 13 14 14 16 16 17 18 18 18 20 21 21 21 23 24 24 27 27 27 29 30 30 30 31 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 15 19 27 11 13 40 30 15 34 17 43 45 19 20 35 24 22 23 32 36 25 26 28 29 48 42 31 32 47 33 34 35 37 38 39 40 41 43 44 46 48 1.4203 1.4241 1.4523 1.4267 1.7647 1.789 0.9841 0.9694 0.9705 0.9872 0.965 1.8219 1.8402 1.7453 0.9702 0.9806 1.7699 1.7868 0.9806 1.8689 0.9789 1.8322 1.8993 0.9784 0.9815 1.8221 1.8071 0.9675 0.9867 1.8223 1.7602 0.9661 0.9836 0.9838 0.9836 1.8969 1.8087 0.9845 0.9816 1.7675 1.7942 0.9798 0.9827 0.9849 0.9725 1.776 0.9863 0.9651 0.9819 0.9704 0.9705 0.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 15 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 20 20 25 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 23 23 37 37 37 40 29 29 43 17 17 46 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 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 26 28 47 28 47 47 12 15 19 15 19 19 13 40 40 15 34 34 17 43 43 20 35 35 23 32 32 25 26 26 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 37 38 38 40 41 41 43 44 44 46 48 48 108.947 106.7168 109.4194 106.2307 113.178 112.0878 115.4829 119.4666 115.5849 84.5738 115.1983 102.2595 106.1811 112.2797 100.762 120.2975 119.7603 95.9844 103.2578 109.4575 102.1011 103.3239 101.1781 94.4337 102.9849 94.6423 99.6629 104.2639 95.1763 109.28 104.014 101.5358 93.3275 109.8912 100.426 104.0368 110.9083 119.1821 128.9742 105.402 86.3398 99.786 134.9993 116.3174 85.3181 105.2017 107.4454 96.2243 91.1103 104.2845 103.2431 104.3412 106.4085 104.2333 98.0948 110.0899 105.2247 92.648 101.3859 104.2439 90.5084 91.7691 103.5461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 27 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 48 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 45 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 1 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 -1 -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 -2 174.9014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1663 172.3057 166.3482 171.8905 177.4396 174.5667 175.7361 184.9304 174.6435 169.5297 170.0979 167.3456 180.7061 171.6896 177.4528 169.3218 169.1986 166.14 174.2437 184.2508 182.9874 175.6072 174.1735 177.4087 180.0299 177.2368 185.1227 176.7139 176.7964 179.9479 185.1615 169.9123 183.4245 172.6244 182.5579 180.8976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 2 3 3 3 4 4 4 1 1 28 28 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 19 19 9 9 12 12 15 15 12 12 12 15 15 15 19 19 19 11 11 11 40 40 40 11 11 13 13 6 6 15 15 7 7 17 17 7 7 43 43 19 19 35 35 19 19 20 20 22 22 22 23 23 23 22 22 32 32 9 9 28 28 48 48 9 9 28 28 29 29 13 13 32 32 47 47 23 23 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 14 14 14 14 14 14 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 33 33 33 33 30 30 30 30 30 30 36 36 36 36 42 42 42 42 42 42 45 45 45 45 45 45 33 33 33 33 33 33 39 39 39 26 28 47 26 28 47 26 28 47 20 25 20 25 20 25 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 6 34 6 34 6 34 20 35 20 35 20 35 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 31 35 31 35 29 44 29 44 46 48 46 48 25 26 25 26 31 34 31 34 13 31 47 13 31 47 37 38 37 38 43 44 43 44 43 44 17 46 17 46 17 46 34 35 34 35 34 35 40 41 40 23.6536 -74.9135 162.3399 -98.0446 163.3884 40.6418 141.8315 43.2644 -79.4822 173.8824 -73.4349 -66.7454 45.9372 33.4204 146.103 -178.4531 -45.3913 52.492 66.552 -160.3862 -62.5029 -47.5961 85.4656 -176.651 -10.5493 -147.3763 105.7595 132.7531 -4.0738 -110.9381 -140.7364 82.4367 -24.4276 10.7083 -90.6936 -116.3857 142.2124 113.8051 12.4031 -12.1359 97.6599 103.8637 -146.3406 -125.4586 -15.6629 -167.5511 70.38 -67.1745 56.4457 -65.6233 156.8222 -42.5926 -164.6615 57.784 98.1016 -102.265 -9.0749 -150.3993 9.2341 102.4242 55.2874 -58.0526 -52.7491 -166.0891 -9.721 -113.4996 93.9429 -9.8358 -76.2615 24.5105 27.154 127.9261 -22.4024 81.2052 -117.6084 -14.0008 -44.0537 64.6499 -143.8442 -35.1407 -77.2592 15.5916 28.7105 121.5613 128.3094 -64.7606 43.5607 23.8801 -169.1899 -60.8686 -159.8617 -50.5628 -57.8751 51.4238 -167.5052 87.8475 66.7208 -37.9265 -21.024 -125.6714 160.8979 -109.1446 -87.4305 2.5269 17.1938 107.1512 142.1391 -114.8378 -12.9911 90.032 -112.2689 -9.2459 74.3047 -177.2624 -35.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0582203417 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:2.1042,-.5657,.1019;2.8126,-1.0304,-1.018;2.6056,-1.2022,1.2551;2.3899,.8272,.2327;.7031,-.816,-.0912;-3.9754,.7629,1.184;2.6636,1.7431,-1.763;-3.3738,-.4685,-1.6698;-2.4647,-.1176,-1.8248;1.0206,-.395,3.8495;1.73,-.787,3.3287;-3.8628,-.2966,-2.4805;.2404,-.4615,3.2563;-4.5318,.0779,.7983;-4.1705,-.0412,-.102;2.4565,2.0118,-2.6646;2.1573,1.1856,-3.0929;-2.6769,-3.1008,-.9166;-2.9564,-2.2462,-1.291;-1.7141,-3.1408,-1.0922;-1.7802,1.8803,.9955;-1.7999,1.6049,.0732;-.9083,2.3342,1.0988;.0461,-3.1274,-1.4061;.1214,-2.8573,-2.3268;.3042,-2.3261,-.9034;-.8347,.3236,-2.0763;-.3092,-.0316,-1.3273;-.6505,1.2913,-2.0828;-.9483,-.5232,1.9988;-1.6914,-1.1722,1.9091;-1.3133,.3453,1.7167;-3.0427,-2.1608,1.6558;-3.6595,-1.4321,1.4489;-2.8716,-2.5713,.7801;.6563,2.9929,1.2548;.9811,2.7422,2.1518;1.151,2.4096,.6669;1.6779,2.2286,3.6342;1.4291,1.2796,3.7313;2.6116,2.2075,3.4007;-.0911,2.9477,-2.1848;.8459,2.7103,-2.3571;-.0992,3.2486,-1.2709;1.3636,-.3818,-3.7255;1.8192,-.9831,-3.1269;.1438,-.7344,.7196;.5213,-.1989,-3.2673; 0.000000 1.404307 0.000000 1.409334 2.288932 0.000000 1.427933 2.278956 2.282541 0.000000 1.436351 2.314137 2.362470 2.377128 0.000000 6.316477 7.358187 6.868510 6.436400 5.099763 0.000000 3.020223 2.875745 4.217448 2.212835 3.631522 7.329569 0.000000 5.758156 6.245988 6.696706 6.206357 4.385563 3.165854 6.430407 0.000000 4.978760 5.416174 6.030764 5.356676 3.678042 3.480018 5.455838 0.986667 0.000000 3.904794 5.225646 3.145555 4.055836 3.975847 5.779817 6.226617 7.055406 6.665012 0.000000 3.255911 4.486092 2.288869 3.553345 3.570869 6.289134 5.761804 7.150812 6.678462 0.963340 0.000000 6.507391 6.873059 7.524279 6.908044 5.179337 3.816289 6.875241 0.962296 1.554518 7.995419 8.078747 0.000000 3.665307 5.020911 3.185537 3.927231 3.397860 4.854504 5.993754 6.109665 5.766539 0.982433 1.526462 7.055055 0.000000 6.703365 7.646434 7.265621 6.985090 5.384601 0.963031 7.817072 2.780498 3.345393 6.353160 6.808819 3.367297 5.394971 0.000000 6.299883 7.112121 7.007510 6.626140 4.934801 1.529174 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6694,-.5098,-1.4306;-1.9614,-1.8456,-1.8148;-2.0567,.3689,-2.4823;-2.533,-.2007,-.3047;-.2876,-.405,-1.0915;2.8671,2.0358,1.6594;-3.0658,-1.6517,.8666;3.2985,-1.0634,1.4925;2.3303,-1.2559,1.4855;-1.3695,3.0887,-1.8563;-1.7868,2.2563,-2.1288;3.6872,-1.663,2.141;-.4874,2.8039,-1.5365;3.7585,1.6944,1.4903;3.647,.7233,1.5679;-3.0104,-2.3806,1.5051;-2.3309,-2.9657,1.1124;3.7946,-1.251,-1.2659;3.7013,-1.2623,-.292;2.9629,-1.6565,-1.5932;.854,1.6241,1.9348;1.0753,.6828,1.9659;-.1325,1.6374,1.9229;1.3743,-2.3251,-2.1362;1.1431,-3.097,-1.6033;.766,-1.6222,-1.8143;.6242,-1.5463,1.2595;.29,-1.074,.4639;-.0015,-1.3154,1.9825;.9556,2.0229,-.8291;1.8835,1.8773,-1.1242;.9859,1.9707,.1506;3.633,1.5386,-1.3331;3.7951,1.6867,-.3782;3.6819,.561,-1.4207;-1.8841,1.5708,1.7617;-2.1297,2.4539,1.4014;-2.0696,.955,1.0322;-2.4668,3.9549,.514;-2.1327,3.6719,-.3697;-3.4188,4.0666,.4012;-1.2964,-.9361,3.1871;-1.9691,-1.4558,2.6957;-1.4993,-.0133,2.9659;-.8736,-3.6998,.1404;-1.1562,-3.2259,-.658;.0777,.5086,-1.0746;-.2424,-3.0827,.5617; 0.2281659 0.1928154 0.1654089 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= 607 603 607 607 607 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.01D-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= 602 602 602 602 602 MxSgAt= 48 MxSgA2= 48. 1 -2.45909668e-02 -1.50219792e+00 2.14693338e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.008148520 -0.000637777 -0.000735896 0.004636782 -0.004052338 -0.009716185 0.002940476 -0.004171158 0.010144752 0.000225827 0.011129747 -0.000016377 -0.003222870 -0.000767049 -0.001581015 0.002136570 0.003013197 0.001633192 0.001302932 -0.001914359 0.005372018 -0.002042464 -0.001771675 0.002612071 0.002500111 0.001046218 -0.000707323 -0.000508353 0.000464218 0.002958590 0.003661325 -0.002015675 -0.002819113 -0.001592957 0.000441283 -0.002304581 -0.002242842 -0.000429535 -0.001893327 -0.002353931 -0.001491225 0.001655525 0.001663993 -0.000705498 -0.003493273 -0.000007806 0.002942380 -0.002364962 -0.000798757 -0.002520760 -0.001568621 -0.001634772 -0.002722927 0.001178690 -0.001477381 0.003416554 -0.001037507 0.002338613 -0.000578074 -0.000573650 -0.002680960 0.000047577 0.002391983 -0.000684336 -0.000853075 -0.004345336 0.000625637 0.000864852 -0.000206618 -0.001229685 -0.003524238 0.000387536 0.000576475 0.000279350 -0.003537114 0.002017946 0.004157111 0.002534103 -0.001047586 0.000070720 -0.001157388 0.002392030 -0.001528074 0.002091386 -0.000271638 -0.000210436 -0.000439650 -0.000209813 -0.000516001 0.001864493 0.000776049 0.000612143 0.000589537 -0.000814255 0.000707357 0.000020969 -0.000376154 -0.002338141 0.002204505 -0.001991996 0.001695820 -0.000282007 0.000088776 -0.001298953 -0.001418900 -0.001980998 0.003145479 -0.001146770 0.000527317 -0.000010042 0.001103912 0.003188072 -0.003422086 -0.002714201 -0.001068006 0.002126911 0.001467539 -0.000530200 -0.001509393 0.000649554 0.003096407 0.000527242 0.000019483 -0.002089056 0.000707383 -0.001674354 0.002204084 -0.000260353 -0.000754318 -0.000431477 0.001775741 0.003942735 0.000432871 0.001677887 -0.002997987 0.002904601 -0.002708088 0.003303933 0.002340065 0.000096470 -0.000276636 -0.003140144 0.001011293 0.001636603 0.011129747 0.002582179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49847374951 -1471.49847718413 -0.000003434628 -1471.49847720250 -0.000000018361 -1471.49847721732 -0.000000014821 -1471.49847721916 -0.000000001845 -1471.49847721908 0.000000000083 -1471.49847722 6 1.466663642409e+03 -7.715416530292e+03 2.670790967332e+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) PT90523.400S Wed Nov 6 03:05:30 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 1.022184 -0.467915 -0.452564 -0.471781 -1.062883 0.326965 0.302918 -0.739515 0.401590 -0.682962 0.296784 0.333328 0.393595 -0.697718 0.390852 -0.673646 0.367935 -0.780103 0.364011 0.414555 -0.768060 0.305890 0.450029 -0.698636 0.290840 0.396723 -0.898425 0.462333 0.473523 -0.971991 0.498945 0.426767 -0.805139 0.367017 0.401742 -0.770819 0.453846 0.324056 -0.751557 0.429339 0.305725 -0.749005 0.396843 0.333588 -0.637062 0.294152 0.514529 0.339176 -1.00000 -24.64674 -24.64291 -24.64266 -19.12806 -19.12241 -19.12197 -19.12036 -19.12025 -19.11999 -19.11992 -19.11974 -19.11855 -19.11813 -19.11775 -19.11719 -19.11002 -19.10961 -19.10850 -6.85335 -1.19715 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1.10053 1.10164 1.11074 1.11880 1.12265 1.12745 1.13697 1.14741 1.15043 1.15453 1.16073 1.16503 1.17451 1.19055 1.19354 1.19941 1.20527 1.23210 1.24852 1.25715 1.26724 1.27446 1.28375 1.29424 1.30397 1.30477 1.30683 1.32057 1.32494 1.33222 1.33724 1.33873 1.34974 1.35387 1.35889 1.36517 1.37201 1.37934 1.38273 1.39076 1.39341 1.39735 1.40404 1.40536 1.41060 1.42034 1.42458 1.42883 1.43102 1.44653 1.45002 1.45524 1.45718 1.46191 1.46410 1.47751 1.48650 1.50038 1.50393 1.51349 1.51762 1.52815 1.53277 1.53523 1.54535 1.55299 1.55847 1.57084 1.57335 1.58397 1.58868 1.60405 1.60934 1.61713 1.62407 1.63009 1.63878 1.64767 1.65914 1.66213 1.67314 1.67815 1.68866 1.69191 1.69833 1.70377 1.70615 1.72891 1.73432 1.74778 1.74880 1.75445 1.76764 1.78469 1.79359 1.80316 1.80728 1.82247 1.82591 1.82805 1.84386 1.86471 1.88728 1.89887 2.03034 2.04379 2.04831 2.07567 2.07886 2.13526 2.15265 2.17418 2.18090 2.19254 2.21316 2.21628 2.23452 2.26055 2.26565 2.28554 2.30361 2.31569 2.31799 2.32801 2.33650 2.33877 2.36184 2.37545 2.38270 2.39977 2.40716 2.41543 2.43180 2.44167 2.45749 2.48410 2.49504 2.51145 2.55907 2.58145 2.60952 2.63830 2.65151 2.67731 2.68143 2.69039 2.70248 2.70561 2.72841 2.73059 2.73471 2.75150 2.75431 2.76847 2.77004 2.77766 2.78231 2.78659 2.79985 2.80837 2.83033 2.83644 2.85879 2.86348 2.87870 2.89251 2.93560 2.96821 3.07743 3.08426 3.08547 3.09158 3.09585 3.09855 3.10444 3.10749 3.11229 3.11658 3.12369 3.12559 3.13640 3.13955 3.14575 3.14736 3.15020 3.15361 3.15926 3.16135 3.16452 3.17046 3.17199 3.17815 3.18164 3.18534 3.18823 3.19512 3.21672 3.22008 3.23705 3.31532 3.31996 3.32265 3.32760 3.34291 3.34903 3.35271 3.36446 3.37129 3.37422 3.37503 3.38705 3.41028 3.41847 3.57531 3.67734 3.70105 3.70463 3.71119 3.72475 3.73872 3.74062 3.74408 3.76011 3.76586 3.77221 3.77688 3.79557 3.80705 3.81580 3.83021 3.83543 3.84813 3.86105 3.87365 3.89601 3.91659 3.91760 3.92408 3.92839 3.92903 3.93371 3.93850 3.94838 3.95060 3.95431 3.95988 3.96531 3.97310 3.98425 4.00907 4.01505 4.03676 4.10040 4.21307 4.23504 4.38888 4.64846 4.67069 5.01212 5.02439 5.03533 5.03852 5.04799 5.05083 5.05558 5.05923 5.06087 5.07186 5.07685 5.09015 5.11603 5.19899 5.22259 5.35661 5.37020 5.38275 5.39143 5.41301 5.41550 5.44268 5.44534 5.47403 5.48015 5.48451 5.50890 5.51835 5.54750 5.57258 5.64708 5.66475 5.67495 5.67784 5.68149 5.68878 5.70414 5.71234 5.72725 5.73514 5.74040 5.75894 5.76931 5.78130 5.82378 6.35707 6.36723 6.42882 6.45659 6.46747 6.47756 6.57831 6.66074 6.67624 14.58284 49.87835 49.91364 49.91810 49.91977 49.92430 49.92999 49.93202 49.93714 49.94220 49.95295 49.95687 49.97424 49.98003 49.98861 50.00995 66.84651 66.86895 66.87292 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 1.079636 -0.481016 -0.430867 -0.469576 -1.070096 0.340573 0.300439 -0.734843 0.387925 -0.680405 0.304630 0.339248 0.370371 -0.701822 0.384967 -0.669430 0.354435 -0.776452 0.367820 0.403281 -0.739697 0.297506 0.434491 -0.701376 0.290114 0.410408 -0.885134 0.471941 0.455514 -0.880298 0.453381 0.386375 -0.782896 0.357524 0.394852 -0.830198 0.478990 0.327185 -0.749316 0.411029 0.317944 -0.747322 0.374495 0.361295 -0.649202 0.299180 0.488925 0.335471 -1.00000 -5.68507337e-01 -4.76264696e-01 2.25058978e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4450 -1.2105 5.7204 6.0230 -179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577 -4.4978 1.5815 2.9162 -29.6643 19.3623 -2.2577 -174.2989 -21.7269 -2.8026 5.8501 12.6893 58.3196 21.4223 -8.3637 11.5863 -49.9914 -4875.5850 -3912.9873 -2530.3016 -570.3479 338.9103 -202.8669 66.7781 148.5083 -1.9799 -1328.6382 -1262.6916 -1075.4215 -73.5779 102.6033 -96.1842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4984772 6.038E-9 8.533E-6 0.2170491,-5.1745569,4.9575078,-6.8507949,23.5508162,8.8211101 C01 [X(B1F3H29O15)] -0.2674235 2.0591793 -1.1416865 0.000004553 -0.000023022 -0.000008584 -0.000002434 0.000006773 -0.000013268 0.000004555 -0.000000966 -0.000004225 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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:2.0964,-.6813,.0319;2.7503,-1.2505,-1.0931;2.6934,-1.1907,1.2203;2.3876,.7412,.0089;.6965,-.9437,-.0502;-3.6601,.7611,1.2114;2.6804,1.5887,-1.7108;-3.4255,-.4013,-1.6891;-2.512,-.05,-1.8181;1.3384,-.2061,3.5561;1.9716,-.4899,2.878;-3.9188,-.1661,-2.4844;.4685,-.3791,3.1379;-4.3396,.1459,.8958;-4.093,-.0017,-.0417;2.5158,1.9212,-2.6077;2.1583,1.1365,-3.0709;-2.7766,-3.0482,-1.0088;-3.0658,-2.1692,-1.3267;-1.8246,-3.0892,-1.2438;-1.8705,1.7393,.8395;-1.9125,1.4189,-.0725;-.9757,2.1496,.9076;-.057,-3.0678,-1.6188;.0863,-2.7172,-2.5075;.2421,-2.3427,-1.0252;-.8287,.3973,-1.9308;-.305,-.0225,-1.2116;-.5832,1.3496,-1.9111;-.9686,-.5875,2.0968;-1.668,-1.2743,2.005;-1.3645,.2332,1.732;-3.109,-2.2859,1.6596;-3.6508,-1.4883,1.4854;-2.9427,-2.6459,.7606;.6833,2.7325,.9883;.8847,2.7627,1.9519;1.2438,2.0137,.6493;1.2604,2.5421,3.6736;1.3502,1.5599,3.6715;2.145,2.877,3.8654;.0552,3.0415,-1.8703;.9474,2.7605,-2.1692;.1572,3.1847,-.916;1.3475,-.5185,-3.5304;1.8254,-.9621,-2.8115;.1942,-.8372,.7893;.5023,-.2544,-3.1148; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OBF3OH CONF188 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:2.0964,-.6813,.0319;2.7503,-1.2505,-1.0931;2.6934,-1.1907,1.2203;2.3876,.7412,.0089;.6965,-.9437,-.0502;-3.6601,.7611,1.2114;2.6804,1.5887,-1.7108;-3.4255,-.4013,-1.6891;-2.512,-.05,-1.8181;1.3384,-.2061,3.5561;1.9716,-.4899,2.878;-3.9188,-.1661,-2.4844;.4685,-.3791,3.1379;-4.3396,.1459,.8958;-4.093,-.0017,-.0417;2.5158,1.9212,-2.6077;2.1583,1.1365,-3.0709;-2.7766,-3.0482,-1.0088;-3.0658,-2.1692,-1.3267;-1.8246,-3.0892,-1.2438;-1.8705,1.7393,.8395;-1.9125,1.4189,-.0725;-.9757,2.1496,.9076;-.057,-3.0678,-1.6188;.0863,-2.7172,-2.5075;.2421,-2.3427,-1.0252;-.8287,.3973,-1.9308;-.305,-.0225,-1.2116;-.5832,1.3496,-1.9111;-.9686,-.5875,2.0968;-1.668,-1.2743,2.005;-1.3645,.2332,1.732;-3.109,-2.2859,1.6597;-3.6508,-1.4883,1.4853;-2.9427,-2.6459,.7606;.6833,2.7325,.9883;.8847,2.7627,1.9519;1.2438,2.0137,.6493;1.2604,2.5421,3.6736;1.3502,1.5599,3.6715;2.145,2.877,3.8654;.0552,3.0415,-1.8703;.9474,2.7605,-2.1692;.1572,3.1847,-.916;1.3475,-.5185,-3.5304;1.8254,-.9621,-2.8115;.1942,-.8372,.7893;.5023,-.2544,-3.1148; Optimization 14H2OBF3OH CONF188 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/CONF188/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 7 8 8 8 8 9 10 10 10 13 14 14 16 16 17 18 18 18 20 21 21 21 23 24 24 27 27 27 29 30 30 30 31 33 33 36 36 37 39 39 42 42 45 45 2 3 4 5 26 28 47 14 16 9 12 15 19 27 11 13 40 30 15 34 17 43 45 19 20 35 24 22 23 32 36 25 26 28 29 48 42 31 32 47 33 34 35 37 38 39 40 41 43 44 46 48 1.4203 1.4241 1.4523 1.4267 1.7647 1.789 0.9841 0.9694 0.9705 0.9872 0.965 1.8219 1.8402 1.7453 0.9702 0.9806 1.7699 1.7868 0.9806 1.8689 0.9789 1.8322 1.8993 0.9784 0.9815 1.8221 1.8071 0.9675 0.9867 1.8223 1.7602 0.9661 0.9836 0.9838 0.9836 1.8969 1.8087 0.9845 0.9816 1.7675 1.7942 0.9798 0.9827 0.9849 0.9725 1.776 0.9863 0.9651 0.9819 0.9704 0.9705 0.9782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 26 26 28 9 9 9 12 12 15 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 20 20 25 9 9 9 28 28 29 13 13 13 31 31 32 31 31 34 23 23 37 37 37 40 29 29 43 17 17 46 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 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 26 28 47 28 47 47 12 15 19 15 19 19 13 40 40 15 34 34 17 43 43 20 35 35 23 32 32 25 26 26 28 29 48 29 48 48 31 32 47 32 47 47 34 35 35 37 38 38 40 41 41 43 44 44 46 48 48 108.947 106.7168 109.4194 106.2307 113.178 112.0878 115.4829 119.4666 115.5849 84.5738 115.1983 102.2595 106.1811 112.2797 100.762 120.2975 119.7603 95.9844 103.2578 109.4575 102.1011 103.3239 101.1781 94.4337 102.9849 94.6423 99.6629 104.2639 95.1763 109.28 104.014 101.5358 93.3275 109.8912 100.426 104.0368 110.9083 119.1821 128.9742 105.402 86.3398 99.786 134.9993 116.3174 85.3181 105.2017 107.4454 96.2243 91.1103 104.2845 103.2431 104.3412 106.4085 104.2333 98.0948 110.0899 105.2247 92.648 101.3859 104.2439 90.5084 91.7691 103.5461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 27 8 10 8 16 8 18 21 5 5 27 30 21 14 18 36 10 16 5 27 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 48 9 13 15 17 19 20 23 26 28 29 31 32 34 35 37 40 43 47 48 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 45 27 30 14 45 18 24 36 24 27 42 33 30 33 33 39 39 42 30 45 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 1 10 1 3 1 1 9 1 8 6 1 6 2 4 1 1 1 5 8 1 -1 -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 -2 174.9014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1663 172.3057 166.3482 171.8905 177.4396 174.5667 175.7361 184.9304 174.6435 169.5297 170.0979 167.3456 180.7061 171.6896 177.4528 169.3218 169.1986 166.14 174.2437 184.2508 182.9874 175.6072 174.1735 177.4087 180.0299 177.2368 185.1227 176.7139 176.7964 179.9479 185.1615 169.9123 183.4245 172.6244 182.5579 180.8976 186.685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2 2 2 3 3 3 4 4 4 1 1 28 28 47 47 1 1 1 26 26 26 47 47 47 1 1 1 26 26 26 28 28 28 9 9 12 12 19 19 9 9 12 12 15 15 12 12 12 15 15 15 19 19 19 11 11 11 40 40 40 11 11 13 13 6 6 15 15 7 7 17 17 7 7 43 43 19 19 35 35 19 19 20 20 22 22 22 23 23 23 22 22 32 32 9 9 28 28 48 48 9 9 28 28 29 29 13 13 32 32 47 47 23 23 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 36 5 5 5 5 5 5 5 5 5 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 14 14 14 14 14 14 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 39 39 39 39 33 33 33 33 42 42 42 42 45 45 45 45 24 24 24 24 33 33 33 33 30 30 30 30 30 30 36 36 36 36 42 42 42 42 42 42 45 45 45 45 45 45 33 33 33 33 33 33 39 39 39 39 26 28 47 26 28 47 26 28 47 20 25 20 25 20 25 9 29 48 9 29 48 9 29 48 13 31 32 13 31 32 13 31 32 6 34 6 34 6 34 20 35 20 35 20 35 28 29 48 28 29 48 28 29 48 31 32 47 31 32 47 37 41 37 41 31 35 31 35 29 44 29 44 46 48 46 48 25 26 25 26 31 34 31 34 13 31 47 13 31 47 37 38 37 38 43 44 43 44 43 44 17 46 17 46 17 46 34 35 34 35 34 35 40 41 40 41 23.6536 -74.9135 162.3399 -98.0446 163.3884 40.6418 141.8315 43.2644 -79.4822 173.8824 -73.4349 -66.7454 45.9372 33.4204 146.103 -178.4531 -45.3913 52.492 66.552 -160.3862 -62.5029 -47.5961 85.4656 -176.651 -10.5493 -147.3763 105.7595 132.7531 -4.0738 -110.9381 -140.7364 82.4367 -24.4276 10.7083 -90.6936 -116.3857 142.2124 113.8051 12.4031 -12.1359 97.6599 103.8637 -146.3406 -125.4586 -15.6629 -167.5511 70.38 -67.1745 56.4457 -65.6233 156.8222 -42.5926 -164.6615 57.784 98.1016 -102.265 -9.0749 -150.3993 9.2341 102.4242 55.2874 -58.0526 -52.7491 -166.0891 -9.721 -113.4996 93.9429 -9.8358 -76.2615 24.5105 27.154 127.9261 -22.4024 81.2052 -117.6084 -14.0008 -44.0537 64.6499 -143.8442 -35.1407 -77.2592 15.5916 28.7105 121.5613 128.3094 -64.7606 43.5607 23.8801 -169.1899 -60.8686 -159.8617 -50.5628 -57.8751 51.4238 -167.5052 87.8475 66.7208 -37.9265 -21.024 -125.6714 160.8979 -109.1446 -87.4305 2.5269 17.1938 107.1512 142.1391 -114.8378 -12.9911 90.032 -112.2689 -9.2459 74.3047 -177.2624 -35.0886 73.3443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00091 0.00093 0.00105 0.00126 0.00144 0.00173 0.00218 0.00219 0.00252 0.00297 0.00305 0.00315 0.00341 0.00353 0.00361 0.00390 0.00403 0.00421 0.00434 0.00483 0.00489 0.00552 0.00562 0.00599 0.00635 0.00649 0.00682 0.00709 0.00751 0.00815 0.00822 0.00854 0.00894 0.00902 0.00932 0.00943 0.00981 0.00993 0.01017 0.01059 0.01073 0.01102 0.01152 0.01183 0.01199 0.01255 0.01265 0.01279 0.01317 0.01323 0.01385 0.01389 0.01420 0.01456 0.01467 0.01518 0.01534 0.01565 0.01622 0.01651 0.01690 0.01722 0.01781 0.01822 0.01842 0.01901 0.01925 0.02020 0.02053 0.02062 0.02154 0.02259 0.02401 0.02521 0.02664 0.03086 0.03676 0.03754 0.04064 0.04293 0.04463 0.04580 0.04807 0.05345 0.05443 0.05551 0.06041 0.06463 0.06668 0.06866 0.07000 0.07293 0.07417 0.07587 0.08092 0.08735 0.13766 0.14974 0.17142 0.18313 0.19209 0.21287 0.24575 0.27964 0.29650 0.35590 0.39882 0.41014 0.41739 0.43257 0.43321 0.43617 0.43886 0.44558 0.44760 0.44969 0.45543 0.45589 0.45915 0.46620 0.46774 0.46956 0.47046 0.47774 0.48414 0.48701 0.49850 0.49981 0.50053 0.50075 0.50309 0.51935 0.52261 0.52677 0.52740 0.62779 0.74962 Angle between quadratic step and forces= 72.59 degrees. 1 2 3 0.00130854 0.00000223 0.00000000 0.00000190 0.00000030 0.00000030 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 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.68392 2.69117 2.74437 2.69607 3.33478 3.38068 1.85961 1.83195 1.83403 1.86551 1.82358 3.44291 3.47747 3.29819 1.83335 1.85310 3.34460 3.37654 1.85301 3.53166 1.84979 3.46231 3.58923 1.84894 1.85468 3.44321 3.41491 1.82833 1.86466 3.44360 3.32634 1.82560 1.85878 1.85910 1.85881 3.58466 3.41801 1.86038 1.85491 3.34008 3.39052 1.85151 1.85701 1.86116 1.83773 3.35619 1.86383 1.82377 1.85559 1.83372 1.83395 1.84847 1.90148 1.86256 1.90973 1.85407 1.97533 1.95630 2.01556 2.08509 2.01734 1.47609 2.01059 1.78477 1.85321 1.95965 1.75863 2.09959 2.09021 1.67524 1.80219 1.91039 1.78200 1.80334 1.76589 1.64818 1.79743 1.65182 1.73945 1.81975 1.66114 1.90730 1.81539 1.77213 1.62887 1.91796 1.75277 1.81579 1.93571 2.08012 2.25102 1.83961 1.50691 1.74160 2.35618 2.03012 1.48908 1.83612 1.87528 1.67943 1.59018 1.82011 1.80193 1.82110 1.85718 1.81921 1.71208 1.92143 1.83652 1.61701 1.76952 1.81940 1.57967 1.60167 1.80722 3.05261 2.96996 3.00730 2.90332 3.00006 3.09690 3.04676 3.06717 3.22764 3.04810 2.95885 2.96877 2.92073 3.15392 2.99655 3.09714 2.95522 2.95307 2.89969 3.04113 3.21578 3.19373 3.06492 3.03990 3.09637 3.14211 3.09337 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420270 0.000000 1.424107 2.314888 0.000000 1.452256 2.304948 2.300707 0.000000 1.426697 2.323798 2.379686 2.388035 0.000000 6.050521 7.102808 6.646506 6.166129 4.845342 0.000000 2.920854 2.906444 4.039384 1.939423 3.620401 7.030398 0.000000 5.790655 6.262313 6.821193 6.162861 4.468867 3.133554 6.422064 0.000000 5.005839 5.445945 6.134256 5.288675 3.770732 3.339732 5.445925 0.987186 0.000000 3.635979 4.969842 2.874245 3.818546 3.736513 5.605182 5.723924 7.088392 6.613027 0.000000 2.855278 4.117624 1.939105 3.149751 3.225884 6.004845 5.087332 7.070717 6.507653 0.970167 0.000000 6.540679 6.898453 7.648291 6.841880 5.275518 3.819162 6.872280 0.964998 1.560995 8.008028 7.972318 0.000000 3.519775 4.885458 3.047344 3.837858 3.245735 4.696398 5.681139 6.201900 5.792530 0.980617 1.529441 7.134741 0.000000 6.546209 7.494819 7.166227 6.811512 5.238712 0.969424 7.626096 2.795893 3.277803 6.280194 6.645625 3.420636 5.331034 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2.073132 5.218955 3.659771 3.267373 4.632680 4.887371 4.344522 3.903942 2.939154 2.957540 5.581729 5.646776 5.211265 4.625715 5.258968 0.000000 4.526883 5.468840 5.449291 4.353903 3.519773 2.266098 4.879311 2.866323 2.358853 5.135700 5.237809 3.515028 4.382677 2.906736 2.602640 5.127316 5.063783 4.645245 3.972086 4.658619 0.967511 0.000000 4.268350 5.426447 4.971650 3.755412 3.644478 3.037466 4.531903 4.387671 3.824654 4.233095 4.419953 5.052810 3.667953 3.915464 3.904726 4.959870 5.165034 5.825229 5.292699 5.726672 0.986735 1.540159 0.000000 3.613428 3.385210 4.375892 4.809763 2.745832 5.970950 5.402293 4.296736 3.895361 6.075799 5.566098 4.907415 5.489189 5.915383 5.308285 5.699721 4.969117 2.787285 3.153650 1.807095 5.695562 5.095460 5.869210 0.000000 3.825424 3.353904 4.798317 4.856846 3.091242 6.321681 5.089700 4.285510 3.786842 6.681353 6.125267 4.748597 6.122376 6.274417 5.560652 5.237084 4.411522 3.248378 3.410274 2.320954 5.906870 5.199148 6.039567 0.966067 0.000000 2.704814 2.736528 3.518281 3.896560 1.764691 5.464679 4.676704 4.202507 3.670179 5.172529 4.653918 4.917328 4.608524 5.556567 5.024044 5.084746 4.467851 3.100121 3.326101 2.208266 4.960084 4.438367 5.039790 0.983623 1.536801 0.000000 3.684049 4.028192 4.985644 3.771683 2.767931 4.245279 3.712410 2.727527 1.745328 5.930185 5.635065 3.189472 5.289377 4.514359 3.792581 3.737158 3.281576 4.064022 3.457815 3.690517 3.249706 2.381479 3.338982 3.563694 3.296965 3.078080 0.000000 2.783341 3.294942 4.033480 3.053328 1.788981 4.212067 3.428961 3.179497 2.289007 5.046320 4.703840 3.834161 4.432093 4.554976 3.964650 3.699154 3.296701 3.912215 3.499111 3.422787 3.124316 2.441104 3.107851 3.082405 3.015624 2.391132 0.983793 0.000000 3.883359 4.306009 5.195672 3.589194 3.218727 4.423115 3.278487 3.345704 2.384927 6.000322 5.731228 3.708473 5.439421 4.841362 4.199983 3.227349 2.984373 4.996650 4.345927 4.657253 3.061838 2.269904 2.956259 4.458231 4.164464 3.885778 0.983642 1.565063 0.000000 3.696907 4.944245 3.813476 4.170094 2.740256 3.137921 5.705265 4.517086 4.242336 2.756361 3.043800 5.465263 1.786789 3.652895 3.831209 6.369258 6.281401 4.355276 4.315071 4.260393 2.794332 3.101976 2.984322 4.559402 5.181492 3.780653 4.148658 3.421293 4.468214 0.000000 4.291294 5.396280 4.432200 4.949229 3.150158 2.956534 6.396325 4.182984 4.102103 3.547597 3.824120 5.142886 2.578649 3.222545 3.418964 6.999434 6.798357 3.668581 3.722160 3.724654 3.237472 3.410111 3.661523 4.352380 5.051892 3.737872 4.357667 3.710956 4.837141 0.984471 0.000000 3.962845 5.207065 4.330764 4.159947 2.967935 2.412350 5.481897 4.044030 3.741641 3.290312 3.600779 4.945937 2.389821 3.091632 3.262822 6.061197 6.024425 4.502645 4.245163 4.483948 1.822275 2.227537 2.122042 4.881953 5.364934 4.101011 3.705372 3.138830 3.889578 0.981577 1.561876 0.000000 5.685120 6.556015 5.921212 6.488580 4.382523 3.128668 7.738894 3.855648 4.177363 5.263234 5.524714 4.724672 4.315051 2.830422 3.013373 8.218783 7.863593 2.795016 2.988904 3.274926 4.290527 4.261124 4.978974 4.546897 5.268872 4.294367 5.028997 4.607573 5.687473 2.767078 1.794188 3.065088 0.000000 5.982768 6.904953 6.356666 6.604006 4.642477 2.266036 7.730952 3.362968 3.778663 5.551923 5.877667 4.192757 4.574862 1.868874 2.176589 8.148881 7.835483 3.068881 2.951822 3.653220 3.742181 3.728295 4.552382 5.004534 5.605199 4.710312 4.815564 4.540528 5.385169 2.894653 2.060874 2.872586 0.979777 0.000000 5.457400 6.147650 5.839088 6.360065 4.098565 3.510801 7.460548 3.357444 3.684284 5.665311 5.769080 4.199075 4.735678 3.124747 2.993169 7.873954 7.416714 1.822069 2.144507 2.337543 4.515098 4.275283 5.185369 3.763837 4.456447 3.663850 4.579727 4.210655 5.354430 3.149529 2.248297 3.424065 0.982687 1.538430 0.000000 3.816501 4.946571 4.414232 2.798050 3.820099 4.775022 3.547112 5.819864 5.082074 3.957091 3.951563 6.452987 3.787982 5.650500 5.599043 4.116715 4.604378 7.026772 6.590962 6.720418 2.744117 3.096533 1.760225 6.402145 6.501963 5.477773 4.032381 3.661369 3.452933 3.870432 4.755690 3.315481 6.325837 6.070088 6.490531 0.000000 4.125016 5.371946 4.408579 3.181249 4.216774 5.020887 4.244805 6.468763 5.801807 3.404911 3.552268 7.164662 3.383852 5.937646 6.032673 4.915110 5.430975 7.479102 7.118865 7.197045 3.142533 3.705081 2.219731 6.901464 7.110005 5.944792 4.858580 4.379453 4.367393 3.831414 4.776635 3.391892 6.443828 6.233667 6.732101 0.984884 0.000000 2.893324 3.995031 3.563064 1.826928 3.087923 5.092424 2.795472 5.753454 4.944939 3.658754 3.430057 6.420614 3.538336 5.892669 5.746345 3.497763 3.930132 6.673511 6.322437 6.248097 3.132093 3.291882 2.238577 5.714653 5.803978 4.773397 3.683030 3.163430 3.214721 3.708999 4.596459 3.338428 6.201143 6.076148 6.265086 0.972484 1.544897 0.000000 4.934732 6.270980 4.691041 4.236046 5.131870 5.783260 5.649570 7.705879 7.149069 2.751903 3.214358 8.490068 3.073699 6.694657 6.995274 6.435539 6.947750 8.335153 8.118848 8.087708 4.298778 5.036081 3.578411 7.824058 8.200314 6.854000 6.354087 5.735220 6.000874 4.153315 5.091703 3.998891 6.816020 6.719593 7.284818 2.753256 1.776019 3.070213 0.000000 4.338965 5.706145 3.921523 3.893749 4.532823 5.638486 5.544346 7.442390 6.902423 1.769886 2.284221 8.284740 2.195857 6.486677 6.771580 6.396644 6.803885 7.756946 7.641229 7.473558 4.292414 4.968064 3.660072 7.168146 7.620420 6.206204 6.122490 5.393298 5.911656 3.531014 4.463120 3.590404 6.222709 6.251410 6.677692 3.003200 2.149496 3.057943 0.986296 0.000000 5.230663 6.479916 4.882951 4.415108 5.659358 6.724586 5.748108 8.522358 7.909314 3.201904 3.513019 9.292559 3.733921 7.637254 7.903498 6.553761 7.151407 9.115299 8.920445 8.801038 5.155080 5.839190 4.360780 8.382441 8.726238 7.401643 6.970519 6.339175 6.568443 4.982571 5.935814 4.884425 7.689342 7.636222 8.125773 3.230402 2.294163 3.449796 0.965100 1.550526 0.000000 4.652313 5.127182 5.867076 3.776561 4.427848 5.338585 3.004596 4.899055 4.018749 6.452868 6.220110 5.143829 6.078894 5.945611 5.460074 2.802396 3.081163 6.770948 6.098132 6.442955 3.570279 3.120378 3.094363 6.115435 5.793866 5.453277 2.788626 3.154560 1.808732 5.473205 6.050888 4.783071 7.131169 6.746369 6.946621 2.943014 3.921055 2.969365 5.695334 5.880739 6.106763 0.000000 4.243971 4.527283 5.490788 3.300850 4.274877 6.054311 2.141638 5.417522 4.470958 6.460090 6.090034 5.687250 6.184769 6.647007 6.128749 1.832173 2.217456 6.996867 6.412287 6.539102 4.246785 3.791415 3.679411 5.939749 5.555279 5.277201 2.965811 3.198487 2.097576 5.751454 6.367382 5.191376 7.521994 7.249200 7.276391 3.168580 4.121507 2.930713 5.855225 5.976344 6.153357 0.981937 0.000000 4.427802 5.140652 5.489992 3.435222 4.252615 4.997180 3.089588 5.127685 4.289744 5.735257 5.584779 5.504781 5.406645 5.721783 5.383514 3.165657 3.583786 6.889542 6.262673 6.587703 3.046747 2.848409 2.383414 6.295518 6.113135 5.529156 3.125946 3.253778 2.214971 4.957296 5.634431 4.247176 6.872415 6.488809 6.813023 2.026705 2.988649 2.236508 4.763888 5.010799 5.187282 0.970362 1.541004 0.000000 3.643789 2.905809 4.983176 3.898084 3.566008 7.014111 3.086715 5.117181 4.248196 7.093371 6.438780 5.380752 6.727421 7.237132 6.483639 2.858042 1.899337 5.455854 5.201741 4.679672 5.877811 5.132048 5.675556 3.482175 2.733333 3.290212 2.851908 2.890255 3.136794 6.085601 6.348583 5.967574 7.065449 7.147068 6.429924 5.606093 6.405888 4.887967 7.827677 7.495772 8.176983 4.135125 3.572821 4.686759 0.000000 2.870085 1.972696 4.130532 3.342454 2.983262 7.017374 2.906736 5.398708 4.542210 6.430814 5.710983 5.808316 6.130006 7.278687 6.604701 2.971751 2.140569 5.364745 5.252179 4.506119 5.855468 5.209871 5.600055 3.065939 2.489451 2.757523 3.109336 2.825090 3.457728 5.660271 5.958172 5.678649 6.789131 6.980557 6.191114 5.421488 6.119527 4.601145 7.392943 6.972494 7.708568 4.477456 3.878293 4.855069 0.970487 0.000000 2.053396 3.201257 2.560639 2.812786 0.984061 4.193786 4.279866 4.408459 3.839470 3.059861 2.764518 5.299479 2.408545 4.640355 4.446197 4.953601 4.759714 4.116717 4.108379 3.644276 3.302040 3.204734 3.209908 3.292008 3.796691 2.358220 3.157440 2.217311 3.560744 1.767494 2.266394 2.112756 3.710430 3.961296 3.621101 3.608514 3.845441 3.041200 4.569033 3.922941 5.202266 4.704972 4.718409 4.368681 4.482337 3.955053 0.000000 3.553241 3.183234 4.946814 3.781990 3.147221 6.088754 3.180052 4.181112 3.287736 6.723324 6.174853 4.466704 6.254089 6.299977 5.533996 3.007462 2.163101 4.795001 4.426618 4.117201 5.024092 4.229292 4.913656 3.235110 2.570424 2.965671 1.896920 2.080357 2.280383 5.425491 5.653564 5.216698 6.321716 6.319172 5.710166 5.078373 5.909373 4.456759 7.380967 7.075658 7.824850 3.551282 3.190974 4.096553 0.978170 1.530805 3.959408 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6694,-.5098,-1.4306;-1.9614,-1.8456,-1.8148;-2.0567,.3689,-2.4823;-2.533,-.2007,-.3047;-.2876,-.405,-1.0915;2.8671,2.0358,1.6594;-3.0658,-1.6517,.8666;3.2985,-1.0634,1.4925;2.3303,-1.2559,1.4855;-1.3695,3.0887,-1.8563;-1.7868,2.2563,-2.1288;3.6872,-1.663,2.141;-.4874,2.8039,-1.5365;3.7585,1.6944,1.4903;3.647,.7233,1.5679;-3.0104,-2.3806,1.5051;-2.3309,-2.9657,1.1124;3.7946,-1.251,-1.2659;3.7013,-1.2623,-.292;2.9629,-1.6565,-1.5932;.854,1.6241,1.9348;1.0753,.6828,1.9659;-.1325,1.6374,1.9229;1.3743,-2.3251,-2.1362;1.1431,-3.097,-1.6033;.766,-1.6222,-1.8143;.6242,-1.5463,1.2595;.29,-1.074,.4639;-.0015,-1.3154,1.9825;.9556,2.0229,-.8291;1.8835,1.8773,-1.1242;.9859,1.9707,.1506;3.633,1.5386,-1.3331;3.7951,1.6867,-.3782;3.6819,.561,-1.4207;-1.8841,1.5708,1.7617;-2.1297,2.4539,1.4014;-2.0696,.955,1.0322;-2.4668,3.9549,.514;-2.1327,3.6719,-.3697;-3.4188,4.0666,.4012;-1.2964,-.9361,3.1871;-1.9691,-1.4558,2.6957;-1.4993,-.0133,2.9659;-.8736,-3.6998,.1404;-1.1562,-3.2259,-.658;.0777,.5086,-1.0746;-.2424,-3.0827,.5617; 0.2281659 0.1928154 0.1654089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 602 602 602 602 602 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49847721919 -1471.49847722 1 1.466663647246e+03 -7.715416540143e+03 2.670790972345e+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= 7.28D+01 1.11D+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= 3.08D+00 1.56D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.08D-02 1.41D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.47D-04 7.95D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.47D-07 3.13D-05. 92 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.55D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.40D-13 3.43D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.26D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 821 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.915 -0.874 190.820 -0.440 2.215 186.582 177.041 -1.349 178.982 0.699 1.494 173.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29019.400S Wed Nov 6 05:04:16 2024 -24.64674 -24.64291 -24.64266 -19.12806 -19.12241 -19.12197 -19.12036 -19.12025 -19.11999 -19.11992 -19.11973 -19.11855 -19.11813 -19.11775 -19.11719 -19.11002 -19.10961 -19.10850 -6.85335 -1.19715 -1.15405 -1.15351 -1.02709 -1.02100 -1.01897 -1.01519 -1.01375 -1.01118 -1.00902 -1.00707 -1.00314 -1.00118 -0.99907 -0.99698 -0.99345 -0.98840 -0.98500 -0.57691 -0.54319 -0.54049 -0.53633 -0.53527 -0.53298 -0.53093 -0.52803 -0.52797 -0.52619 -0.52421 -0.52303 -0.51987 -0.51759 -0.51514 -0.51300 -0.49688 -0.49314 -0.44373 -0.43359 -0.43058 -0.42582 -0.42375 -0.41945 -0.41170 -0.40974 -0.40596 -0.40327 -0.40215 -0.39756 -0.39398 -0.39159 -0.38859 -0.38381 -0.38135 -0.37481 -0.37427 -0.36864 -0.35101 -0.32769 -0.32693 -0.32314 -0.32298 -0.32218 -0.32084 -0.31960 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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 1.079636 -0.481016 -0.430867 -0.469576 -1.070096 0.340573 0.300439 -0.734843 0.387925 -0.680404 0.304630 0.339248 0.370371 -0.701822 0.384967 -0.669430 0.354435 -0.776452 0.367820 0.403281 -0.739697 0.297506 0.434491 -0.701376 0.290114 0.410408 -0.885135 0.471941 0.455514 -0.880298 0.453381 0.386375 -0.782896 0.357524 0.394852 -0.830198 0.478990 0.327185 -0.749316 0.411029 0.317944 -0.747322 0.374495 0.361295 -0.649202 0.299180 0.488925 0.335471 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.079636 -0.481016 -0.430867 -0.469576 -0.581171 -0.007670 -0.005403 0.023717 -0.014556 -0.005350 -0.007700 -0.000854 0.042320 -0.040542 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF188/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 CONF188 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 2106.5109804096 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) -0.0607176579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420270 0.000000 1.424107 2.314888 0.000000 1.452256 2.304948 2.300707 0.000000 1.426697 2.323798 2.379686 2.388035 0.000000 6.050521 7.102808 6.646506 6.166129 4.845342 0.000000 2.920854 2.906444 4.039384 1.939423 3.620401 7.030398 0.000000 5.790655 6.262313 6.821193 6.162861 4.468867 3.133554 6.422064 0.000000 5.005839 5.445945 6.134256 5.288675 3.770732 3.339732 5.445925 0.987186 0.000000 3.635979 4.969842 2.874245 3.818546 3.736513 5.605182 5.723924 7.088392 6.613027 0.000000 2.855278 4.117624 1.939105 3.149751 3.225884 6.004845 5.087332 7.070717 6.507653 0.970167 0.000000 6.540679 6.898453 7.648291 6.841880 5.275518 3.819162 6.872280 0.964998 1.560995 8.008028 7.972318 0.000000 3.519775 4.885458 3.047344 3.837858 3.245735 4.696398 5.681139 6.201900 5.792530 0.980617 1.529441 7.134741 0.000000 6.546209 7.494819 7.166227 6.811512 5.238712 0.969424 7.626096 2.795893 3.277803 6.280194 6.645625 3.420636 5.331034 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2.073132 5.218955 3.659771 3.267373 4.632680 4.887371 4.344522 3.903942 2.939154 2.957540 5.581729 5.646776 5.211265 4.625715 5.258968 0.000000 4.526883 5.468840 5.449291 4.353903 3.519773 2.266098 4.879311 2.866323 2.358853 5.135700 5.237809 3.515028 4.382677 2.906736 2.602640 5.127316 5.063783 4.645245 3.972086 4.658619 0.967511 0.000000 4.268350 5.426447 4.971650 3.755412 3.644478 3.037466 4.531903 4.387671 3.824654 4.233095 4.419953 5.052810 3.667953 3.915464 3.904726 4.959870 5.165034 5.825229 5.292699 5.726672 0.986735 1.540159 0.000000 3.613428 3.385210 4.375892 4.809763 2.745832 5.970950 5.402293 4.296736 3.895361 6.075799 5.566098 4.907415 5.489189 5.915383 5.308285 5.699721 4.969117 2.787285 3.153650 1.807095 5.695562 5.095460 5.869210 0.000000 3.825424 3.353904 4.798317 4.856846 3.091242 6.321681 5.089700 4.285510 3.786842 6.681353 6.125267 4.748597 6.122376 6.274417 5.560652 5.237084 4.411522 3.248378 3.410274 2.320954 5.906870 5.199148 6.039567 0.966067 0.000000 2.704814 2.736528 3.518281 3.896560 1.764691 5.464679 4.676704 4.202507 3.670179 5.172529 4.653918 4.917328 4.608524 5.556567 5.024044 5.084746 4.467851 3.100121 3.326101 2.208266 4.960084 4.438367 5.039790 0.983623 1.536801 0.000000 3.684049 4.028192 4.985644 3.771683 2.767931 4.245279 3.712410 2.727527 1.745328 5.930185 5.635065 3.189472 5.289377 4.514359 3.792581 3.737158 3.281576 4.064022 3.457815 3.690517 3.249706 2.381479 3.338982 3.563694 3.296965 3.078080 0.000000 2.783341 3.294942 4.033480 3.053328 1.788981 4.212067 3.428961 3.179497 2.289007 5.046320 4.703840 3.834161 4.432093 4.554976 3.964650 3.699154 3.296701 3.912215 3.499111 3.422787 3.124316 2.441104 3.107851 3.082405 3.015624 2.391132 0.983793 0.000000 3.883359 4.306009 5.195672 3.589194 3.218727 4.423115 3.278487 3.345704 2.384927 6.000322 5.731228 3.708473 5.439421 4.841362 4.199983 3.227349 2.984373 4.996650 4.345927 4.657253 3.061838 2.269904 2.956259 4.458231 4.164464 3.885778 0.983642 1.565063 0.000000 3.696907 4.944245 3.813476 4.170094 2.740256 3.137921 5.705265 4.517086 4.242336 2.756361 3.043800 5.465263 1.786789 3.652895 3.831209 6.369258 6.281401 4.355276 4.315071 4.260393 2.794332 3.101976 2.984322 4.559402 5.181492 3.780653 4.148658 3.421293 4.468214 0.000000 4.291294 5.396280 4.432200 4.949229 3.150158 2.956534 6.396325 4.182984 4.102103 3.547597 3.824120 5.142886 2.578649 3.222545 3.418964 6.999434 6.798357 3.668581 3.722160 3.724654 3.237472 3.410111 3.661523 4.352380 5.051892 3.737872 4.357667 3.710956 4.837141 0.984471 0.000000 3.962845 5.207065 4.330764 4.159947 2.967935 2.412350 5.481897 4.044030 3.741641 3.290312 3.600779 4.945937 2.389821 3.091632 3.262822 6.061197 6.024425 4.502645 4.245163 4.483948 1.822275 2.227537 2.122042 4.881953 5.364934 4.101011 3.705372 3.138830 3.889578 0.981577 1.561876 0.000000 5.685120 6.556015 5.921212 6.488580 4.382523 3.128668 7.738894 3.855648 4.177363 5.263234 5.524714 4.724672 4.315051 2.830422 3.013373 8.218783 7.863593 2.795016 2.988904 3.274926 4.290527 4.261124 4.978974 4.546897 5.268872 4.294367 5.028997 4.607573 5.687473 2.767078 1.794188 3.065088 0.000000 5.982768 6.904953 6.356666 6.604006 4.642477 2.266036 7.730952 3.362968 3.778663 5.551923 5.877667 4.192757 4.574862 1.868874 2.176589 8.148881 7.835483 3.068881 2.951822 3.653220 3.742181 3.728295 4.552382 5.004534 5.605199 4.710312 4.815564 4.540528 5.385169 2.894653 2.060874 2.872586 0.979777 0.000000 5.457400 6.147650 5.839088 6.360065 4.098565 3.510801 7.460548 3.357444 3.684284 5.665311 5.769080 4.199075 4.735678 3.124747 2.993169 7.873954 7.416714 1.822069 2.144507 2.337543 4.515098 4.275283 5.185369 3.763837 4.456447 3.663850 4.579727 4.210655 5.354430 3.149529 2.248297 3.424065 0.982687 1.538430 0.000000 3.816501 4.946571 4.414232 2.798050 3.820099 4.775022 3.547112 5.819864 5.082074 3.957091 3.951563 6.452987 3.787982 5.650500 5.599043 4.116715 4.604378 7.026772 6.590962 6.720418 2.744117 3.096533 1.760225 6.402145 6.501963 5.477773 4.032381 3.661369 3.452933 3.870432 4.755690 3.315481 6.325837 6.070088 6.490531 0.000000 4.125016 5.371946 4.408579 3.181249 4.216774 5.020887 4.244805 6.468763 5.801807 3.404911 3.552268 7.164662 3.383852 5.937646 6.032673 4.915110 5.430975 7.479102 7.118865 7.197045 3.142533 3.705081 2.219731 6.901464 7.110005 5.944792 4.858580 4.379453 4.367393 3.831414 4.776635 3.391892 6.443828 6.233667 6.732101 0.984884 0.000000 2.893324 3.995031 3.563064 1.826928 3.087923 5.092424 2.795472 5.753454 4.944939 3.658754 3.430057 6.420614 3.538336 5.892669 5.746345 3.497763 3.930132 6.673511 6.322437 6.248097 3.132093 3.291882 2.238577 5.714653 5.803978 4.773397 3.683030 3.163430 3.214721 3.708999 4.596459 3.338428 6.201143 6.076148 6.265086 0.972484 1.544897 0.000000 4.934732 6.270980 4.691041 4.236046 5.131870 5.783260 5.649570 7.705879 7.149069 2.751903 3.214358 8.490068 3.073699 6.694657 6.995274 6.435539 6.947750 8.335153 8.118848 8.087708 4.298778 5.036081 3.578411 7.824058 8.200314 6.854000 6.354087 5.735220 6.000874 4.153315 5.091703 3.998891 6.816020 6.719593 7.284818 2.753256 1.776019 3.070213 0.000000 4.338965 5.706145 3.921523 3.893749 4.532823 5.638486 5.544346 7.442390 6.902423 1.769886 2.284221 8.284740 2.195857 6.486677 6.771580 6.396644 6.803885 7.756946 7.641229 7.473558 4.292414 4.968064 3.660072 7.168146 7.620420 6.206204 6.122490 5.393298 5.911656 3.531014 4.463120 3.590404 6.222709 6.251410 6.677692 3.003200 2.149496 3.057943 0.986296 0.000000 5.230663 6.479916 4.882951 4.415108 5.659358 6.724586 5.748108 8.522358 7.909314 3.201904 3.513019 9.292559 3.733921 7.637254 7.903498 6.553761 7.151407 9.115299 8.920445 8.801038 5.155080 5.839190 4.360780 8.382441 8.726238 7.401643 6.970519 6.339175 6.568443 4.982571 5.935814 4.884425 7.689342 7.636222 8.125773 3.230402 2.294163 3.449796 0.965100 1.550526 0.000000 4.652313 5.127182 5.867076 3.776561 4.427848 5.338585 3.004596 4.899055 4.018749 6.452868 6.220110 5.143829 6.078894 5.945611 5.460074 2.802396 3.081163 6.770948 6.098132 6.442955 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4.983176 3.898084 3.566008 7.014111 3.086715 5.117181 4.248196 7.093371 6.438780 5.380752 6.727421 7.237132 6.483639 2.858042 1.899337 5.455854 5.201741 4.679672 5.877811 5.132048 5.675556 3.482175 2.733333 3.290212 2.851908 2.890255 3.136794 6.085601 6.348583 5.967574 7.065449 7.147068 6.429924 5.606093 6.405888 4.887967 7.827677 7.495772 8.176983 4.135125 3.572821 4.686759 0.000000 2.870085 1.972696 4.130532 3.342454 2.983262 7.017374 2.906736 5.398708 4.542210 6.430814 5.710983 5.808316 6.130006 7.278687 6.604701 2.971751 2.140569 5.364745 5.252179 4.506119 5.855468 5.209871 5.600055 3.065939 2.489451 2.757523 3.109336 2.825090 3.457728 5.660271 5.958172 5.678649 6.789131 6.980557 6.191114 5.421488 6.119527 4.601145 7.392943 6.972494 7.708568 4.477456 3.878293 4.855069 0.970487 0.000000 2.053396 3.201257 2.560639 2.812786 0.984061 4.193786 4.279866 4.408459 3.839470 3.059861 2.764518 5.299479 2.408545 4.640355 4.446197 4.953601 4.759714 4.116717 4.108379 3.644276 3.302040 3.204734 3.209908 3.292008 3.796691 2.358220 3.157440 2.217311 3.560744 1.767494 2.266394 2.112756 3.710430 3.961296 3.621101 3.608514 3.845441 3.041200 4.569033 3.922941 5.202266 4.704972 4.718409 4.368681 4.482337 3.955053 0.000000 3.553241 3.183234 4.946814 3.781990 3.147221 6.088754 3.180052 4.181112 3.287736 6.723324 6.174853 4.466704 6.254089 6.299977 5.533996 3.007462 2.163101 4.795001 4.426618 4.117201 5.024092 4.229292 4.913656 3.235110 2.570424 2.965671 1.896920 2.080357 2.280383 5.425491 5.653564 5.216698 6.321716 6.319172 5.710166 5.078373 5.909373 4.456759 7.380967 7.075658 7.824850 3.551282 3.190974 4.096553 0.978170 1.530805 3.959408 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6694,-.5098,-1.4306;-1.9614,-1.8456,-1.8148;-2.0567,.3689,-2.4823;-2.533,-.2007,-.3047;-.2876,-.405,-1.0915;2.8671,2.0358,1.6594;-3.0658,-1.6517,.8666;3.2985,-1.0634,1.4925;2.3303,-1.2559,1.4855;-1.3695,3.0887,-1.8563;-1.7868,2.2563,-2.1288;3.6872,-1.663,2.141;-.4874,2.8039,-1.5365;3.7585,1.6944,1.4903;3.647,.7233,1.5679;-3.0104,-2.3806,1.5051;-2.3309,-2.9657,1.1124;3.7946,-1.251,-1.2659;3.7013,-1.2623,-.292;2.9629,-1.6565,-1.5932;.854,1.6241,1.9348;1.0753,.6828,1.9659;-.1325,1.6374,1.9229;1.3743,-2.3251,-2.1362;1.1431,-3.097,-1.6033;.766,-1.6222,-1.8143;.6242,-1.5463,1.2595;.29,-1.074,.4639;-.0015,-1.3154,1.9825;.9556,2.0229,-.8291;1.8835,1.8773,-1.1242;.9859,1.9707,.1506;3.633,1.5386,-1.3331;3.7951,1.6867,-.3782;3.6819,.561,-1.4207;-1.8841,1.5708,1.7617;-2.1297,2.4539,1.4014;-2.0696,.955,1.0322;-2.4668,3.9549,.514;-2.1327,3.6719,-.3697;-3.4188,4.0666,.4012;-1.2964,-.9361,3.1871;-1.9691,-1.4558,2.6957;-1.4993,-.0133,2.9659;-.8736,-3.6998,.1404;-1.1562,-3.2259,-.658;.0777,.5086,-1.0746;-.2424,-3.0827,.5617; 0.2281659 0.1928154 0.1654089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 602 602 602 602 602 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49847721911 -1471.49847722 1 1.466663640994e+03 -7.715416539622e+03 2.670790978076e+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. PT329.200S Wed Nov 6 05:05:38 2024 -24.64674 -24.64292 -24.64266 -19.12806 -19.12241 -19.12197 -19.12036 -19.12025 -19.11999 -19.11992 -19.11974 -19.11855 -19.11813 -19.11775 -19.11719 -19.11002 -19.10961 -19.10850 -6.85335 -1.19715 -1.15405 -1.15351 -1.02709 -1.02100 -1.01897 -1.01519 -1.01375 -1.01118 -1.00902 -1.00707 -1.00314 -1.00118 -0.99907 -0.99698 -0.99345 -0.98840 -0.98500 -0.57691 -0.54319 -0.54049 -0.53633 -0.53527 -0.53298 -0.53093 -0.52803 -0.52797 -0.52619 -0.52421 -0.52303 -0.51987 -0.51759 -0.51514 -0.51300 -0.49688 -0.49314 -0.44373 -0.43359 -0.43058 -0.42582 -0.42375 -0.41945 -0.41170 -0.40974 -0.40596 -0.40327 -0.40215 -0.39756 -0.39398 -0.39159 -0.38859 -0.38381 -0.38135 -0.37481 -0.37427 -0.36864 -0.35101 -0.32769 -0.32693 -0.32314 -0.32297 -0.32218 -0.32084 -0.31960 -0.31911 -0.31759 -0.31742 -0.31582 -0.31509 -0.31355 -0.31224 -0.30839 -0.00511 0.01899 0.02262 0.02816 0.04865 0.05850 0.06153 0.06632 0.07538 0.08843 0.09317 0.09711 0.10504 0.10723 0.11196 0.11428 0.11750 0.13158 0.13751 0.13844 0.13892 0.14519 0.14639 0.14792 0.15119 0.15713 0.16232 0.16581 0.16887 0.17251 0.17928 0.18286 0.18429 0.18881 0.19555 0.19681 0.19830 0.20236 0.20584 0.20831 0.21060 0.21166 0.21443 0.21622 0.22156 0.22250 0.23054 0.23391 0.24187 0.24252 0.24596 0.25203 0.25291 0.25623 0.25877 0.26208 0.26248 0.26536 0.26893 0.27176 0.27362 0.27579 0.27920 0.28222 0.28490 0.28705 0.28752 0.29101 0.29300 0.29697 0.29956 0.30241 0.30292 0.30688 0.31495 0.31957 0.32404 0.32768 0.33329 0.33891 0.34140 0.34523 0.35148 0.35825 0.37006 0.37679 0.39405 0.40363 0.41282 0.42832 0.43631 0.44594 0.45034 0.45650 0.46510 0.48017 0.48187 0.49294 0.49566 0.50107 0.50947 0.51262 0.52108 0.52871 0.53354 0.53794 0.54201 0.54651 0.54925 0.55413 0.55805 0.56689 0.57176 0.57815 0.58044 0.58563 0.59089 0.59617 0.59939 0.60326 0.61161 0.62093 0.62469 0.63141 0.63963 0.64568 0.65051 0.65161 0.66318 0.66402 0.67114 0.67513 0.68114 0.68885 0.70404 0.71330 0.72246 0.72940 0.75092 0.75363 0.77414 0.83611 0.94403 0.95026 0.95791 0.97202 0.97626 0.97988 0.98989 0.99563 0.99916 1.00131 1.01050 1.01469 1.01756 1.02000 1.02923 1.03234 1.03896 1.04201 1.04354 1.05278 1.05626 1.05889 1.06445 1.07002 1.07215 1.08073 1.08475 1.09302 1.10053 1.10164 1.11074 1.11880 1.12265 1.12745 1.13697 1.14741 1.15043 1.15453 1.16073 1.16503 1.17451 1.19055 1.19354 1.19941 1.20527 1.23210 1.24852 1.25715 1.26724 1.27446 1.28375 1.29424 1.30397 1.30477 1.30683 1.32057 1.32494 1.33222 1.33724 1.33873 1.34974 1.35387 1.35889 1.36517 1.37201 1.37934 1.38273 1.39076 1.39341 1.39735 1.40404 1.40536 1.41060 1.42034 1.42458 1.42883 1.43102 1.44653 1.45002 1.45524 1.45718 1.46191 1.46410 1.47751 1.48650 1.50038 1.50393 1.51349 1.51762 1.52815 1.53277 1.53523 1.54535 1.55299 1.55847 1.57084 1.57335 1.58397 1.58868 1.60405 1.60934 1.61713 1.62407 1.63009 1.63878 1.64767 1.65914 1.66213 1.67314 1.67815 1.68866 1.69191 1.69833 1.70377 1.70615 1.72891 1.73432 1.74778 1.74880 1.75445 1.76764 1.78469 1.79359 1.80316 1.80728 1.82247 1.82591 1.82805 1.84386 1.86471 1.88728 1.89887 2.03034 2.04378 2.04831 2.07567 2.07886 2.13526 2.15265 2.17418 2.18090 2.19254 2.21316 2.21628 2.23452 2.26055 2.26565 2.28554 2.30361 2.31569 2.31799 2.32801 2.33650 2.33877 2.36184 2.37545 2.38270 2.39977 2.40716 2.41543 2.43180 2.44167 2.45749 2.48410 2.49504 2.51145 2.55907 2.58145 2.60952 2.63830 2.65151 2.67731 2.68143 2.69039 2.70248 2.70561 2.72841 2.73059 2.73471 2.75150 2.75431 2.76847 2.77004 2.77766 2.78231 2.78659 2.79985 2.80837 2.83033 2.83644 2.85879 2.86348 2.87870 2.89251 2.93560 2.96821 3.07743 3.08426 3.08547 3.09158 3.09585 3.09855 3.10444 3.10749 3.11229 3.11658 3.12369 3.12559 3.13640 3.13955 3.14575 3.14736 3.15020 3.15361 3.15926 3.16135 3.16452 3.17046 3.17199 3.17815 3.18164 3.18534 3.18823 3.19512 3.21672 3.22008 3.23705 3.31532 3.31996 3.32265 3.32760 3.34291 3.34903 3.35271 3.36446 3.37129 3.37422 3.37503 3.38705 3.41028 3.41847 3.57531 3.67734 3.70105 3.70463 3.71119 3.72475 3.73872 3.74062 3.74408 3.76011 3.76586 3.77221 3.77688 3.79557 3.80705 3.81580 3.83021 3.83543 3.84813 3.86105 3.87365 3.89601 3.91659 3.91760 3.92408 3.92839 3.92903 3.93371 3.93850 3.94838 3.95060 3.95431 3.95988 3.96531 3.97310 3.98425 4.00907 4.01505 4.03676 4.10040 4.21307 4.23504 4.38888 4.64846 4.67069 5.01212 5.02439 5.03533 5.03852 5.04799 5.05083 5.05558 5.05923 5.06087 5.07186 5.07685 5.09015 5.11603 5.19899 5.22259 5.35661 5.37020 5.38275 5.39143 5.41301 5.41550 5.44268 5.44534 5.47403 5.48015 5.48451 5.50890 5.51835 5.54750 5.57258 5.64708 5.66475 5.67495 5.67784 5.68149 5.68878 5.70414 5.71234 5.72725 5.73514 5.74040 5.75894 5.76931 5.78130 5.82378 6.35707 6.36723 6.42882 6.45659 6.46747 6.47756 6.57831 6.66074 6.67624 14.58284 49.87835 49.91364 49.91810 49.91977 49.92430 49.92999 49.93202 49.93714 49.94220 49.95295 49.95687 49.97424 49.98003 49.98862 50.00995 66.84651 66.86895 66.87292 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 1.079636 -0.481016 -0.430867 -0.469576 -1.070096 0.340573 0.300439 -0.734843 0.387925 -0.680405 0.304630 0.339248 0.370371 -0.701822 0.384967 -0.669430 0.354435 -0.776452 0.367820 0.403281 -0.739697 0.297506 0.434491 -0.701376 0.290114 0.410408 -0.885134 0.471940 0.455514 -0.880298 0.453381 0.386375 -0.782896 0.357524 0.394852 -0.830198 0.478990 0.327185 -0.749316 0.411029 0.317944 -0.747322 0.374495 0.361295 -0.649202 0.299180 0.488925 0.335471 -1.00000 -1.4450 -1.2105 5.7204 6.0230 -179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577 -4.4978 1.5815 2.9162 -29.6643 19.3623 -2.2577 -174.2989 -21.7269 -2.8026 5.8501 12.6893 58.3196 21.4223 -8.3637 11.5863 -49.9913 -4875.5850 -3912.9873 -2530.3016 -570.3478 338.9103 -202.8669 66.7781 148.5083 -1.9799 -1328.6382 -1262.6916 -1075.4215 -73.5779 102.6033 -96.1842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF188 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4984772 RMSD=1.143e-09 Dipole=-0.2674237,2.0591791,-1.1416865 Quadrupole=0.2170489,-5.1745572,4.9575083,-6.850795,23.5508154,8.8211107 PG=C01 [X(B1F3H29O15)] 0 2.0964070168 -0.6813312149 0.0319202394 0 2.7502917744 -1.2504620691 -1.0931088906 0 2.6934080406 -1.1906512202 1.22030674 0 2.38762683 0.7412393606 0.0088824209 0 0.6964548961 -0.9437415208 -0.0501740655 0 -3.6600724822 0.7610775261 1.2114135566 0 2.6804327411 1.5887208302 -1.7108271186 0 -3.4254883451 -0.4012933962 -1.6891079182 0 -2.5119871024 -0.0499877617 -1.8180886762 0 1.3384159207 -0.206146789 3.55612164 0 1.9715799472 -0.4899270865 2.8780396635 0 -3.9188251836 -0.1661468701 -2.4844358675 0 0.468462678 -0.3790620566 3.1379215749 0 -4.3395984777 0.1458974307 0.8958490283 0 -4.0930212317 -0.0016635847 -0.0416692578 0 2.5158448334 1.9211666114 -2.6076636089 0 2.1583285708 1.1364787624 -3.0709449384 0 -2.77662332 -3.048217295 -1.008772989 0 -3.0657587019 -2.1692160736 -1.3266626832 0 -1.8246119719 -3.0892342576 -1.2438084223 0 -1.8704704398 1.7392769723 0.8394882803 0 -1.9124515802 1.4188654021 -0.0724611918 0 -0.9756876041 2.1496000651 0.9076357067 0 -0.0569732066 -3.0677696457 -1.6187536386 0 0.0862815894 -2.7171775866 -2.5074877872 0 0.2421045141 -2.3426918799 -1.025180302 0 -0.8287255143 0.3973333497 -1.9308082417 0 -0.3049684041 -0.022458297 -1.2115708524 0 -0.5831832402 1.3496321694 -1.9111333596 0 -0.9686389414 -0.5875456832 2.0968217162 0 -1.6679763327 -1.2743325471 2.0049827337 0 -1.3644548203 0.2332446797 1.7319569284 0 -3.1090217709 -2.285887039 1.6596495511 0 -3.650750551 -1.488320016 1.4853503923 0 -2.9426980079 -2.6459491429 0.7605585891 0 0.6832699017 2.7324793761 0.9882765431 0 0.8846625167 2.7626784323 1.9518769645 0 1.2437730617 2.0137049153 0.6492703456 0 1.2604407901 2.5421405041 3.6736190052 0 1.3501559718 1.5599358826 3.6714869269 0 2.1450265346 2.8770188875 3.865405762 0 0.0552244688 3.0414594588 -1.870293123 0 0.9473884797 2.7605183828 -2.1691521523 0 0.157229878 3.1847340754 -0.9160029922 0 1.3475172173 -0.5185141727 -3.5303622111 0 1.8253951508 -0.9620653108 -2.8115161367 0 0.1941719161 -0.8371941807 0.7893117838 0 0.5022891734 -0.254425501 -3.1148341328 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:2.0964,-.6813,.0319;2.7503,-1.2505,-1.0931;2.6934,-1.1907,1.2203;2.3876,.7412,.0089;.6965,-.9437,-.0502;-3.6601,.7611,1.2114;2.6804,1.5887,-1.7108;-3.4255,-.4013,-1.6891;-2.512,-.05,-1.8181;1.3384,-.2061,3.5561;1.9716,-.4899,2.878;-3.9188,-.1661,-2.4844;.4685,-.3791,3.1379;-4.3396,.1459,.8958;-4.093,-.0017,-.0417;2.5158,1.9212,-2.6077;2.1583,1.1365,-3.0709;-2.7766,-3.0482,-1.0088;-3.0658,-2.1692,-1.3267;-1.8246,-3.0892,-1.2438;-1.8705,1.7393,.8395;-1.9125,1.4189,-.0725;-.9757,2.1496,.9076;-.057,-3.0678,-1.6188;.0863,-2.7172,-2.5075;.2421,-2.3427,-1.0252;-.8287,.3973,-1.9308;-.305,-.0225,-1.2116;-.5832,1.3496,-1.9111;-.9686,-.5875,2.0968;-1.668,-1.2743,2.005;-1.3645,.2332,1.732;-3.109,-2.2859,1.6597;-3.6508,-1.4883,1.4853;-2.9427,-2.6459,.7606;.6833,2.7325,.9883;.8847,2.7627,1.9519;1.2438,2.0137,.6493;1.2604,2.5421,3.6736;1.3502,1.5599,3.6715;2.145,2.877,3.8654;.0552,3.0415,-1.8703;.9474,2.7605,-2.1692;.1572,3.1847,-.916;1.3475,-.5185,-3.5304;1.8254,-.9621,-2.8115;.1942,-.8372,.7893;.5023,-.2544,-3.1148; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF188/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 CONF188 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 2106.5109804096 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) -0.0607176579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420270 0.000000 1.424107 2.314888 0.000000 1.452256 2.304948 2.300707 0.000000 1.426697 2.323798 2.379686 2.388035 0.000000 6.050521 7.102808 6.646506 6.166129 4.845342 0.000000 2.920854 2.906444 4.039384 1.939423 3.620401 7.030398 0.000000 5.790655 6.262313 6.821193 6.162861 4.468867 3.133554 6.422064 0.000000 5.005839 5.445945 6.134256 5.288675 3.770732 3.339732 5.445925 0.987186 0.000000 3.635979 4.969842 2.874245 3.818546 3.736513 5.605182 5.723924 7.088392 6.613027 0.000000 2.855278 4.117624 1.939105 3.149751 3.225884 6.004845 5.087332 7.070717 6.507653 0.970167 0.000000 6.540679 6.898453 7.648291 6.841880 5.275518 3.819162 6.872280 0.964998 1.560995 8.008028 7.972318 0.000000 3.519775 4.885458 3.047344 3.837858 3.245735 4.696398 5.681139 6.201900 5.792530 0.980617 1.529441 7.134741 0.000000 6.546209 7.494819 7.166227 6.811512 5.238712 0.969424 7.626096 2.795893 3.277803 6.280194 6.645625 3.420636 5.331034 0.000000 6.227069 7.035336 7.004420 6.523286 4.881256 1.529521 7.155074 1.821911 2.378586 6.518161 6.748518 2.454487 5.573093 0.980569 0.000000 3.730459 3.522509 4.936425 2.873148 4.249545 7.353442 0.970528 6.444921 5.457836 6.626013 6.016854 6.765873 6.518786 7.900841 7.345660 0.000000 3.596671 3.155906 4.910874 3.113540 3.948347 7.234177 1.525463 5.954261 4.978875 6.811234 6.170129 6.242806 6.610789 7.677224 7.039265 0.978868 0.000000 5.516486 5.812558 6.191978 6.485760 4.172530 4.496714 7.195383 2.808930 3.116794 6.771202 6.648127 3.433444 5.903393 4.033961 3.456831 7.433804 6.791022 0.000000 5.541435 5.892801 6.372805 6.324069 4.157579 3.921946 6.876655 1.840196 2.244837 6.862359 6.773058 2.465856 5.968910 3.452822 2.721169 7.037506 6.423490 0.978415 0.000000 4.774921 4.932904 5.485343 5.829641 3.519045 4.921578 6.511282 3.160083 3.168486 6.430884 6.177144 3.803857 5.639396 4.622701 4.015459 6.767849 6.087602 0.981453 1.547173 0.000000 4.716739 5.833088 5.436772 4.451671 3.818271 2.073132 5.218955 3.659771 3.267373 4.632680 4.887371 4.344522 3.903942 2.939154 2.957540 5.581729 5.646776 5.211265 4.625715 5.258968 0.000000 4.526883 5.468840 5.449291 4.353903 3.519773 2.266098 4.879311 2.866323 2.358853 5.135700 5.237809 3.515028 4.382677 2.906736 2.602640 5.127316 5.063783 4.645245 3.972086 4.658619 0.967511 0.000000 4.268350 5.426447 4.971650 3.755412 3.644478 3.037466 4.531903 4.387671 3.824654 4.233095 4.419953 5.052810 3.667953 3.915464 3.904726 4.959870 5.165034 5.825229 5.292699 5.726672 0.986735 1.540159 0.000000 3.613428 3.385210 4.375892 4.809763 2.745832 5.970950 5.402293 4.296736 3.895361 6.075799 5.566098 4.907415 5.489189 5.915383 5.308285 5.699721 4.969117 2.787285 3.153650 1.807095 5.695562 5.095460 5.869210 0.000000 3.825424 3.353904 4.798317 4.856846 3.091242 6.321681 5.089700 4.285510 3.786842 6.681353 6.125267 4.748597 6.122376 6.274417 5.560652 5.237084 4.411522 3.248378 3.410274 2.320954 5.906870 5.199148 6.039567 0.966067 0.000000 2.704814 2.736528 3.518281 3.896560 1.764691 5.464679 4.676704 4.202507 3.670179 5.172529 4.653918 4.917328 4.608524 5.556567 5.024044 5.084746 4.467851 3.100121 3.326101 2.208266 4.960084 4.438367 5.039790 0.983623 1.536801 0.000000 3.684049 4.028192 4.985644 3.771683 2.767931 4.245279 3.712410 2.727527 1.745328 5.930185 5.635065 3.189472 5.289377 4.514359 3.792581 3.737158 3.281576 4.064022 3.457815 3.690517 3.249706 2.381479 3.338982 3.563694 3.296965 3.078080 0.000000 2.783341 3.294942 4.033480 3.053328 1.788981 4.212067 3.428961 3.179497 2.289007 5.046320 4.703840 3.834161 4.432093 4.554976 3.964650 3.699154 3.296701 3.912215 3.499111 3.422787 3.124316 2.441104 3.107851 3.082405 3.015624 2.391132 0.983793 0.000000 3.883359 4.306009 5.195672 3.589194 3.218727 4.423115 3.278487 3.345704 2.384927 6.000322 5.731228 3.708473 5.439421 4.841362 4.199983 3.227349 2.984373 4.996650 4.345927 4.657253 3.061838 2.269904 2.956259 4.458231 4.164464 3.885778 0.983642 1.565063 0.000000 3.696907 4.944245 3.813476 4.170094 2.740256 3.137921 5.705265 4.517086 4.242336 2.756361 3.043800 5.465263 1.786789 3.652895 3.831209 6.369258 6.281401 4.355276 4.315071 4.260393 2.794332 3.101976 2.984322 4.559402 5.181492 3.780653 4.148658 3.421293 4.468214 0.000000 4.291294 5.396280 4.432200 4.949229 3.150158 2.956534 6.396325 4.182984 4.102103 3.547597 3.824120 5.142886 2.578649 3.222545 3.418964 6.999434 6.798357 3.668581 3.722160 3.724654 3.237472 3.410111 3.661523 4.352380 5.051892 3.737872 4.357667 3.710956 4.837141 0.984471 0.000000 3.962845 5.207065 4.330764 4.159947 2.967935 2.412350 5.481897 4.044030 3.741641 3.290312 3.600779 4.945937 2.389821 3.091632 3.262822 6.061197 6.024425 4.502645 4.245163 4.483948 1.822275 2.227537 2.122042 4.881953 5.364934 4.101011 3.705372 3.138830 3.889578 0.981577 1.561876 0.000000 5.685120 6.556015 5.921212 6.488580 4.382523 3.128668 7.738894 3.855648 4.177363 5.263234 5.524714 4.724672 4.315051 2.830422 3.013373 8.218783 7.863593 2.795016 2.988904 3.274926 4.290527 4.261124 4.978974 4.546897 5.268872 4.294367 5.028997 4.607573 5.687473 2.767078 1.794188 3.065088 0.000000 5.982768 6.904953 6.356666 6.604006 4.642477 2.266036 7.730952 3.362968 3.778663 5.551923 5.877667 4.192757 4.574862 1.868874 2.176589 8.148881 7.835483 3.068881 2.951822 3.653220 3.742181 3.728295 4.552382 5.004534 5.605199 4.710312 4.815564 4.540528 5.385169 2.894653 2.060874 2.872586 0.979777 0.000000 5.457400 6.147650 5.839088 6.360065 4.098565 3.510801 7.460548 3.357444 3.684284 5.665311 5.769080 4.199075 4.735678 3.124747 2.993169 7.873954 7.416714 1.822069 2.144507 2.337543 4.515098 4.275283 5.185369 3.763837 4.456447 3.663850 4.579727 4.210655 5.354430 3.149529 2.248297 3.424065 0.982687 1.538430 0.000000 3.816501 4.946571 4.414232 2.798050 3.820099 4.775022 3.547112 5.819864 5.082074 3.957091 3.951563 6.452987 3.787982 5.650500 5.599043 4.116715 4.604378 7.026772 6.590962 6.720418 2.744117 3.096533 1.760225 6.402145 6.501963 5.477773 4.032381 3.661369 3.452933 3.870432 4.755690 3.315481 6.325837 6.070088 6.490531 0.000000 4.125016 5.371946 4.408579 3.181249 4.216774 5.020887 4.244805 6.468763 5.801807 3.404911 3.552268 7.164662 3.383852 5.937646 6.032673 4.915110 5.430975 7.479102 7.118865 7.197045 3.142533 3.705081 2.219731 6.901464 7.110005 5.944792 4.858580 4.379453 4.367393 3.831414 4.776635 3.391892 6.443828 6.233667 6.732101 0.984884 0.000000 2.893324 3.995031 3.563064 1.826928 3.087923 5.092424 2.795472 5.753454 4.944939 3.658754 3.430057 6.420614 3.538336 5.892669 5.746345 3.497763 3.930132 6.673511 6.322437 6.248097 3.132093 3.291882 2.238577 5.714653 5.803978 4.773397 3.683030 3.163430 3.214721 3.708999 4.596459 3.338428 6.201143 6.076148 6.265086 0.972484 1.544897 0.000000 4.934732 6.270980 4.691041 4.236046 5.131870 5.783260 5.649570 7.705879 7.149069 2.751903 3.214358 8.490068 3.073699 6.694657 6.995274 6.435539 6.947750 8.335153 8.118848 8.087708 4.298778 5.036081 3.578411 7.824058 8.200314 6.854000 6.354087 5.735220 6.000874 4.153315 5.091703 3.998891 6.816020 6.719593 7.284818 2.753256 1.776019 3.070213 0.000000 4.338965 5.706145 3.921523 3.893749 4.532823 5.638486 5.544346 7.442390 6.902423 1.769886 2.284221 8.284740 2.195857 6.486677 6.771580 6.396644 6.803885 7.756946 7.641229 7.473558 4.292414 4.968064 3.660072 7.168146 7.620420 6.206204 6.122490 5.393298 5.911656 3.531014 4.463120 3.590404 6.222709 6.251410 6.677692 3.003200 2.149496 3.057943 0.986296 0.000000 5.230663 6.479916 4.882951 4.415108 5.659358 6.724586 5.748108 8.522358 7.909314 3.201904 3.513019 9.292559 3.733921 7.637254 7.903498 6.553761 7.151407 9.115299 8.920445 8.801038 5.155080 5.839190 4.360780 8.382441 8.726238 7.401643 6.970519 6.339175 6.568443 4.982571 5.935814 4.884425 7.689342 7.636222 8.125773 3.230402 2.294163 3.449796 0.965100 1.550526 0.000000 4.652313 5.127182 5.867076 3.776561 4.427848 5.338585 3.004596 4.899055 4.018749 6.452868 6.220110 5.143829 6.078894 5.945611 5.460074 2.802396 3.081163 6.770948 6.098132 6.442955 3.570279 3.120378 3.094363 6.115435 5.793866 5.453277 2.788626 3.154560 1.808732 5.473205 6.050888 4.783071 7.131169 6.746369 6.946621 2.943014 3.921055 2.969365 5.695334 5.880739 6.106763 0.000000 4.243971 4.527283 5.490788 3.300850 4.274877 6.054311 2.141638 5.417522 4.470958 6.460090 6.090034 5.687250 6.184769 6.647007 6.128749 1.832173 2.217456 6.996867 6.412287 6.539102 4.246785 3.791415 3.679411 5.939749 5.555279 5.277201 2.965811 3.198487 2.097576 5.751454 6.367382 5.191376 7.521994 7.249200 7.276391 3.168580 4.121507 2.930713 5.855225 5.976344 6.153357 0.981937 0.000000 4.427802 5.140652 5.489992 3.435222 4.252615 4.997180 3.089588 5.127685 4.289744 5.735257 5.584779 5.504781 5.406645 5.721783 5.383514 3.165657 3.583786 6.889542 6.262673 6.587703 3.046747 2.848409 2.383414 6.295518 6.113135 5.529156 3.125946 3.253778 2.214971 4.957296 5.634431 4.247176 6.872415 6.488809 6.813023 2.026705 2.988649 2.236508 4.763888 5.010799 5.187282 0.970362 1.541004 0.000000 3.643789 2.905809 4.983176 3.898084 3.566008 7.014111 3.086715 5.117181 4.248196 7.093371 6.438780 5.380752 6.727421 7.237132 6.483639 2.858042 1.899337 5.455854 5.201741 4.679672 5.877811 5.132048 5.675556 3.482175 2.733333 3.290212 2.851908 2.890255 3.136794 6.085601 6.348583 5.967574 7.065449 7.147068 6.429924 5.606093 6.405888 4.887967 7.827677 7.495772 8.176983 4.135125 3.572821 4.686759 0.000000 2.870085 1.972696 4.130532 3.342454 2.983262 7.017374 2.906736 5.398708 4.542210 6.430814 5.710983 5.808316 6.130006 7.278687 6.604701 2.971751 2.140569 5.364745 5.252179 4.506119 5.855468 5.209871 5.600055 3.065939 2.489451 2.757523 3.109336 2.825090 3.457728 5.660271 5.958172 5.678649 6.789131 6.980557 6.191114 5.421488 6.119527 4.601145 7.392943 6.972494 7.708568 4.477456 3.878293 4.855069 0.970487 0.000000 2.053396 3.201257 2.560639 2.812786 0.984061 4.193786 4.279866 4.408459 3.839470 3.059861 2.764518 5.299479 2.408545 4.640355 4.446197 4.953601 4.759714 4.116717 4.108379 3.644276 3.302040 3.204734 3.209908 3.292008 3.796691 2.358220 3.157440 2.217311 3.560744 1.767494 2.266394 2.112756 3.710430 3.961296 3.621101 3.608514 3.845441 3.041200 4.569033 3.922941 5.202266 4.704972 4.718409 4.368681 4.482337 3.955053 0.000000 3.553241 3.183234 4.946814 3.781990 3.147221 6.088754 3.180052 4.181112 3.287736 6.723324 6.174853 4.466704 6.254089 6.299977 5.533996 3.007462 2.163101 4.795001 4.426618 4.117201 5.024092 4.229292 4.913656 3.235110 2.570424 2.965671 1.896920 2.080357 2.280383 5.425491 5.653564 5.216698 6.321716 6.319172 5.710166 5.078373 5.909373 4.456759 7.380967 7.075658 7.824850 3.551282 3.190974 4.096553 0.978170 1.530805 3.959408 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6694,-.5098,-1.4306;-1.9614,-1.8456,-1.8148;-2.0567,.3689,-2.4823;-2.533,-.2007,-.3047;-.2876,-.405,-1.0915;2.8671,2.0358,1.6594;-3.0658,-1.6517,.8666;3.2985,-1.0634,1.4925;2.3303,-1.2559,1.4855;-1.3695,3.0887,-1.8563;-1.7868,2.2563,-2.1288;3.6872,-1.663,2.141;-.4874,2.8039,-1.5365;3.7585,1.6944,1.4903;3.647,.7233,1.5679;-3.0104,-2.3806,1.5051;-2.3309,-2.9657,1.1124;3.7946,-1.251,-1.2659;3.7013,-1.2623,-.292;2.9629,-1.6565,-1.5932;.854,1.6241,1.9348;1.0753,.6828,1.9659;-.1325,1.6374,1.9229;1.3743,-2.3251,-2.1362;1.1431,-3.097,-1.6033;.766,-1.6222,-1.8143;.6242,-1.5463,1.2595;.29,-1.074,.4639;-.0015,-1.3154,1.9825;.9556,2.0229,-.8291;1.8835,1.8773,-1.1242;.9859,1.9707,.1506;3.633,1.5386,-1.3331;3.7951,1.6867,-.3782;3.6819,.561,-1.4207;-1.8841,1.5708,1.7617;-2.1297,2.4539,1.4014;-2.0696,.955,1.0322;-2.4668,3.9549,.514;-2.1327,3.6719,-.3697;-3.4188,4.0666,.4012;-1.2964,-.9361,3.1871;-1.9691,-1.4558,2.6957;-1.4993,-.0133,2.9659;-.8736,-3.6998,.1404;-1.1562,-3.2259,-.658;.0777,.5086,-1.0746;-.2424,-3.0827,.5617; 0.2281659 0.1928154 0.1654089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 602 602 602 602 602 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49847721911 -1471.49847722 1 1.466663640994e+03 -7.715416539622e+03 2.670790978076e+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. PT31851.300S Wed Nov 6 07:31:25 2024 -24.64674 -24.64292 -24.64266 -19.12806 -19.12241 -19.12197 -19.12036 -19.12025 -19.11999 -19.11992 -19.11974 -19.11855 -19.11813 -19.11775 -19.11719 -19.11002 -19.10961 -19.10850 -6.85335 -1.19715 -1.15405 -1.15351 -1.02709 -1.02100 -1.01897 -1.01519 -1.01375 -1.01118 -1.00902 -1.00707 -1.00314 -1.00118 -0.99907 -0.99698 -0.99345 -0.98840 -0.98500 -0.57691 -0.54319 -0.54049 -0.53633 -0.53527 -0.53298 -0.53093 -0.52803 -0.52797 -0.52619 -0.52421 -0.52303 -0.51987 -0.51759 -0.51514 -0.51300 -0.49688 -0.49314 -0.44373 -0.43359 -0.43058 -0.42582 -0.42375 -0.41945 -0.41170 -0.40974 -0.40596 -0.40327 -0.40215 -0.39756 -0.39398 -0.39159 -0.38859 -0.38381 -0.38135 -0.37481 -0.37427 -0.36864 -0.35101 -0.32769 -0.32693 -0.32314 -0.32297 -0.32218 -0.32084 -0.31960 -0.31911 -0.31759 -0.31742 -0.31582 -0.31509 -0.31355 -0.31224 -0.30839 -0.00511 0.01899 0.02262 0.02816 0.04865 0.05850 0.06153 0.06632 0.07538 0.08843 0.09317 0.09711 0.10504 0.10723 0.11196 0.11428 0.11750 0.13158 0.13751 0.13844 0.13892 0.14519 0.14639 0.14792 0.15119 0.15713 0.16232 0.16581 0.16887 0.17251 0.17928 0.18286 0.18429 0.18881 0.19555 0.19681 0.19830 0.20236 0.20584 0.20831 0.21060 0.21166 0.21443 0.21622 0.22156 0.22250 0.23054 0.23391 0.24187 0.24252 0.24596 0.25203 0.25291 0.25623 0.25877 0.26208 0.26248 0.26536 0.26893 0.27176 0.27362 0.27579 0.27920 0.28222 0.28490 0.28705 0.28752 0.29101 0.29300 0.29697 0.29956 0.30241 0.30292 0.30688 0.31495 0.31957 0.32404 0.32768 0.33329 0.33891 0.34140 0.34523 0.35148 0.35825 0.37006 0.37679 0.39405 0.40363 0.41282 0.42832 0.43631 0.44594 0.45034 0.45650 0.46510 0.48017 0.48187 0.49294 0.49566 0.50107 0.50947 0.51262 0.52108 0.52871 0.53354 0.53794 0.54201 0.54651 0.54925 0.55413 0.55805 0.56689 0.57176 0.57815 0.58044 0.58563 0.59089 0.59617 0.59939 0.60326 0.61161 0.62093 0.62469 0.63141 0.63963 0.64568 0.65051 0.65161 0.66318 0.66402 0.67114 0.67513 0.68114 0.68885 0.70404 0.71330 0.72246 0.72940 0.75092 0.75363 0.77414 0.83611 0.94403 0.95026 0.95791 0.97202 0.97626 0.97988 0.98989 0.99563 0.99916 1.00131 1.01050 1.01469 1.01756 1.02000 1.02923 1.03234 1.03896 1.04201 1.04354 1.05278 1.05626 1.05889 1.06445 1.07002 1.07215 1.08073 1.08475 1.09302 1.10053 1.10164 1.11074 1.11880 1.12265 1.12745 1.13697 1.14741 1.15043 1.15453 1.16073 1.16503 1.17451 1.19055 1.19354 1.19941 1.20527 1.23210 1.24852 1.25715 1.26724 1.27446 1.28375 1.29424 1.30397 1.30477 1.30683 1.32057 1.32494 1.33222 1.33724 1.33873 1.34974 1.35387 1.35889 1.36517 1.37201 1.37934 1.38273 1.39076 1.39341 1.39735 1.40404 1.40536 1.41060 1.42034 1.42458 1.42883 1.43102 1.44653 1.45002 1.45524 1.45718 1.46191 1.46410 1.47751 1.48650 1.50038 1.50393 1.51349 1.51762 1.52815 1.53277 1.53523 1.54535 1.55299 1.55847 1.57084 1.57335 1.58397 1.58868 1.60405 1.60934 1.61713 1.62407 1.63009 1.63878 1.64767 1.65914 1.66213 1.67314 1.67815 1.68866 1.69191 1.69833 1.70377 1.70615 1.72891 1.73432 1.74778 1.74880 1.75445 1.76764 1.78469 1.79359 1.80316 1.80728 1.82247 1.82591 1.82805 1.84386 1.86471 1.88728 1.89887 2.03034 2.04378 2.04831 2.07567 2.07886 2.13526 2.15265 2.17418 2.18090 2.19254 2.21316 2.21628 2.23452 2.26055 2.26565 2.28554 2.30361 2.31569 2.31799 2.32801 2.33650 2.33877 2.36184 2.37545 2.38270 2.39977 2.40716 2.41543 2.43180 2.44167 2.45749 2.48410 2.49504 2.51145 2.55907 2.58145 2.60952 2.63830 2.65151 2.67731 2.68143 2.69039 2.70248 2.70561 2.72841 2.73059 2.73471 2.75150 2.75431 2.76847 2.77004 2.77766 2.78231 2.78659 2.79985 2.80837 2.83033 2.83644 2.85879 2.86348 2.87870 2.89251 2.93560 2.96821 3.07743 3.08426 3.08547 3.09158 3.09585 3.09855 3.10444 3.10749 3.11229 3.11658 3.12369 3.12559 3.13640 3.13955 3.14575 3.14736 3.15020 3.15361 3.15926 3.16135 3.16452 3.17046 3.17199 3.17815 3.18164 3.18534 3.18823 3.19512 3.21672 3.22008 3.23705 3.31532 3.31996 3.32265 3.32760 3.34291 3.34903 3.35271 3.36446 3.37129 3.37422 3.37503 3.38705 3.41028 3.41847 3.57531 3.67734 3.70105 3.70463 3.71119 3.72475 3.73872 3.74062 3.74408 3.76011 3.76586 3.77221 3.77688 3.79557 3.80705 3.81580 3.83021 3.83543 3.84813 3.86105 3.87365 3.89601 3.91659 3.91760 3.92408 3.92839 3.92903 3.93371 3.93850 3.94838 3.95060 3.95431 3.95988 3.96531 3.97310 3.98425 4.00907 4.01505 4.03676 4.10040 4.21307 4.23504 4.38888 4.64846 4.67069 5.01212 5.02439 5.03533 5.03852 5.04799 5.05083 5.05558 5.05923 5.06087 5.07186 5.07685 5.09015 5.11603 5.19899 5.22259 5.35661 5.37020 5.38275 5.39143 5.41301 5.41550 5.44268 5.44534 5.47403 5.48015 5.48451 5.50890 5.51835 5.54750 5.57258 5.64708 5.66475 5.67495 5.67784 5.68149 5.68878 5.70414 5.71234 5.72725 5.73514 5.74040 5.75894 5.76931 5.78130 5.82378 6.35707 6.36723 6.42882 6.45659 6.46747 6.47756 6.57831 6.66074 6.67624 14.58284 49.87835 49.91364 49.91810 49.91977 49.92430 49.92999 49.93202 49.93714 49.94220 49.95295 49.95687 49.97424 49.98003 49.98862 50.00995 66.84651 66.86895 66.87292 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 1.079636 -0.481016 -0.430867 -0.469576 -1.070096 0.340573 0.300439 -0.734843 0.387925 -0.680405 0.304630 0.339248 0.370371 -0.701822 0.384967 -0.669430 0.354435 -0.776452 0.367820 0.403281 -0.739697 0.297506 0.434491 -0.701376 0.290114 0.410408 -0.885134 0.471940 0.455514 -0.880298 0.453381 0.386375 -0.782896 0.357524 0.394852 -0.830198 0.478990 0.327185 -0.749316 0.411029 0.317944 -0.747322 0.374495 0.361295 -0.649202 0.299180 0.488925 0.335471 -1.00000 -1.4450 -1.2105 5.7204 6.0230 -179.1895 -173.1102 -171.7755 -29.6643 19.3623 -2.2577 -4.4978 1.5815 2.9162 -29.6643 19.3623 -2.2577 -174.2989 -21.7269 -2.8026 5.8501 12.6893 58.3196 21.4223 -8.3637 11.5863 -49.9913 -4875.5850 -3912.9873 -2530.3016 -570.3478 338.9103 -202.8669 66.7781 148.5083 -1.9799 -1328.6382 -1262.6916 -1075.4215 -73.5779 102.6033 -96.1842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF188 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4984772 RMSD=1.144e-09 Dipole=-0.2674237,2.0591791,-1.1416865 Quadrupole=0.2170489,-5.1745572,4.9575083,-6.850795,23.5508154,8.8211107 PG=C01 [X(B1F3H29O15)] 0 2.0964070168 -0.6813312149 0.0319202394 0 2.7502917744 -1.2504620691 -1.0931088906 0 2.6934080406 -1.1906512202 1.22030674 0 2.38762683 0.7412393606 0.0088824209 0 0.6964548961 -0.9437415208 -0.0501740655 0 -3.6600724822 0.7610775261 1.2114135566 0 2.6804327411 1.5887208302 -1.7108271186 0 -3.4254883451 -0.4012933962 -1.6891079182 0 -2.5119871024 -0.0499877617 -1.8180886762 0 1.3384159207 -0.206146789 3.55612164 0 1.9715799472 -0.4899270865 2.8780396635 0 -3.9188251836 -0.1661468701 -2.4844358675 0 0.468462678 -0.3790620566 3.1379215749 0 -4.3395984777 0.1458974307 0.8958490283 0 -4.0930212317 -0.0016635847 -0.0416692578 0 2.5158448334 1.9211666114 -2.6076636089 0 2.1583285708 1.1364787624 -3.0709449384 0 -2.77662332 -3.048217295 -1.008772989 0 -3.0657587019 -2.1692160736 -1.3266626832 0 -1.8246119719 -3.0892342576 -1.2438084223 0 -1.8704704398 1.7392769723 0.8394882803 0 -1.9124515802 1.4188654021 -0.0724611918 0 -0.9756876041 2.1496000651 0.9076357067 0 -0.0569732066 -3.0677696457 -1.6187536386 0 0.0862815894 -2.7171775866 -2.5074877872 0 0.2421045141 -2.3426918799 -1.025180302 0 -0.8287255143 0.3973333497 -1.9308082417 0 -0.3049684041 -0.022458297 -1.2115708524 0 -0.5831832402 1.3496321694 -1.9111333596 0 -0.9686389414 -0.5875456832 2.0968217162 0 -1.6679763327 -1.2743325471 2.0049827337 0 -1.3644548203 0.2332446797 1.7319569284 0 -3.1090217709 -2.285887039 1.6596495511 0 -3.650750551 -1.488320016 1.4853503923 0 -2.9426980079 -2.6459491429 0.7605585891 0 0.6832699017 2.7324793761 0.9882765431 0 0.8846625167 2.7626784323 1.9518769645 0 1.2437730617 2.0137049153 0.6492703456 0 1.2604407901 2.5421405041 3.6736190052 0 1.3501559718 1.5599358826 3.6714869269 0 2.1450265346 2.8770188875 3.865405762 0 0.0552244688 3.0414594588 -1.870293123 0 0.9473884797 2.7605183828 -2.1691521523 0 0.157229878 3.1847340754 -0.9160029922 0 1.3475172173 -0.5185141727 -3.5303622111 0 1.8253951508 -0.9620653108 -2.8115161367 0 0.1941719161 -0.8371941807 0.7893117838 0 0.5022891734 -0.254425501 -3.1148341328 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:2.0964,-.6813,.0319;2.7503,-1.2505,-1.0931;2.6934,-1.1907,1.2203;2.3876,.7412,.0089;.6965,-.9437,-.0502;-3.6601,.7611,1.2114;2.6804,1.5887,-1.7108;-3.4255,-.4013,-1.6891;-2.512,-.05,-1.8181;1.3384,-.2061,3.5561;1.9716,-.4899,2.878;-3.9188,-.1661,-2.4844;.4685,-.3791,3.1379;-4.3396,.1459,.8958;-4.093,-.0017,-.0417;2.5158,1.9212,-2.6077;2.1583,1.1365,-3.0709;-2.7766,-3.0482,-1.0088;-3.0658,-2.1692,-1.3267;-1.8246,-3.0892,-1.2438;-1.8705,1.7393,.8395;-1.9125,1.4189,-.0725;-.9757,2.1496,.9076;-.057,-3.0678,-1.6188;.0863,-2.7172,-2.5075;.2421,-2.3427,-1.0252;-.8287,.3973,-1.9308;-.305,-.0225,-1.2116;-.5832,1.3496,-1.9111;-.9686,-.5875,2.0968;-1.668,-1.2743,2.005;-1.3645,.2332,1.732;-3.109,-2.2859,1.6597;-3.6508,-1.4883,1.4853;-2.9427,-2.6459,.7606;.6833,2.7325,.9883;.8847,2.7627,1.9519;1.2438,2.0137,.6493;1.2604,2.5421,3.6736;1.3502,1.5599,3.6715;2.145,2.877,3.8654;.0552,3.0415,-1.8703;.9474,2.7605,-2.1692;.1572,3.1847,-.916;1.3475,-.5185,-3.5304;1.8254,-.9621,-2.8115;.1942,-.8372,.7893;.5023,-.2544,-3.1148; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF188/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 CONF188 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 2106.5109804096 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) -0.0607176579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420270 0.000000 1.424107 2.314888 0.000000 1.452256 2.304948 2.300707 0.000000 1.426697 2.323798 2.379686 2.388035 0.000000 6.050521 7.102808 6.646506 6.166129 4.845342 0.000000 2.920854 2.906444 4.039384 1.939423 3.620401 7.030398 0.000000 5.790655 6.262313 6.821193 6.162861 4.468867 3.133554 6.422064 0.000000 5.005839 5.445945 6.134256 5.288675 3.770732 3.339732 5.445925 0.987186 0.000000 3.635979 4.969842 2.874245 3.818546 3.736513 5.605182 5.723924 7.088392 6.613027 0.000000 2.855278 4.117624 1.939105 3.149751 3.225884 6.004845 5.087332 7.070717 6.507653 0.970167 0.000000 6.540679 6.898453 7.648291 6.841880 5.275518 3.819162 6.872280 0.964998 1.560995 8.008028 7.972318 0.000000 3.519775 4.885458 3.047344 3.837858 3.245735 4.696398 5.681139 6.201900 5.792530 0.980617 1.529441 7.134741 0.000000 6.546209 7.494819 7.166227 6.811512 5.238712 0.969424 7.626096 2.795893 3.277803 6.280194 6.645625 3.420636 5.331034 0.000000 6.227069 7.035336 7.004420 6.523286 4.881256 1.529521 7.155074 1.821911 2.378586 6.518161 6.748518 2.454487 5.573093 0.980569 0.000000 3.730459 3.522509 4.936425 2.873148 4.249545 7.353442 0.970528 6.444921 5.457836 6.626013 6.016854 6.765873 6.518786 7.900841 7.345660 0.000000 3.596671 3.155906 4.910874 3.113540 3.948347 7.234177 1.525463 5.954261 4.978875 6.811234 6.170129 6.242806 6.610789 7.677224 7.039265 0.978868 0.000000 5.516486 5.812558 6.191978 6.485760 4.172530 4.496714 7.195383 2.808930 3.116794 6.771202 6.648127 3.433444 5.903393 4.033961 3.456831 7.433804 6.791022 0.000000 5.541435 5.892801 6.372805 6.324069 4.157579 3.921946 6.876655 1.840196 2.244837 6.862359 6.773058 2.465856 5.968910 3.452822 2.721169 7.037506 6.423490 0.978415 0.000000 4.774921 4.932904 5.485343 5.829641 3.519045 4.921578 6.511282 3.160083 3.168486 6.430884 6.177144 3.803857 5.639396 4.622701 4.015459 6.767849 6.087602 0.981453 1.547173 0.000000 4.716739 5.833088 5.436772 4.451671 3.818271 2.073132 5.218955 3.659771 3.267373 4.632680 4.887371 4.344522 3.903942 2.939154 2.957540 5.581729 5.646776 5.211265 4.625715 5.258968 0.000000 4.526883 5.468840 5.449291 4.353903 3.519773 2.266098 4.879311 2.866323 2.358853 5.135700 5.237809 3.515028 4.382677 2.906736 2.602640 5.127316 5.063783 4.645245 3.972086 4.658619 0.967511 0.000000 4.268350 5.426447 4.971650 3.755412 3.644478 3.037466 4.531903 4.387671 3.824654 4.233095 4.419953 5.052810 3.667953 3.915464 3.904726 4.959870 5.165034 5.825229 5.292699 5.726672 0.986735 1.540159 0.000000 3.613428 3.385210 4.375892 4.809763 2.745832 5.970950 5.402293 4.296736 3.895361 6.075799 5.566098 4.907415 5.489189 5.915383 5.308285 5.699721 4.969117 2.787285 3.153650 1.807095 5.695562 5.095460 5.869210 0.000000 3.825424 3.353904 4.798317 4.856846 3.091242 6.321681 5.089700 4.285510 3.786842 6.681353 6.125267 4.748597 6.122376 6.274417 5.560652 5.237084 4.411522 3.248378 3.410274 2.320954 5.906870 5.199148 6.039567 0.966067 0.000000 2.704814 2.736528 3.518281 3.896560 1.764691 5.464679 4.676704 4.202507 3.670179 5.172529 4.653918 4.917328 4.608524 5.556567 5.024044 5.084746 4.467851 3.100121 3.326101 2.208266 4.960084 4.438367 5.039790 0.983623 1.536801 0.000000 3.684049 4.028192 4.985644 3.771683 2.767931 4.245279 3.712410 2.727527 1.745328 5.930185 5.635065 3.189472 5.289377 4.514359 3.792581 3.737158 3.281576 4.064022 3.457815 3.690517 3.249706 2.381479 3.338982 3.563694 3.296965 3.078080 0.000000 2.783341 3.294942 4.033480 3.053328 1.788981 4.212067 3.428961 3.179497 2.289007 5.046320 4.703840 3.834161 4.432093 4.554976 3.964650 3.699154 3.296701 3.912215 3.499111 3.422787 3.124316 2.441104 3.107851 3.082405 3.015624 2.391132 0.983793 0.000000 3.883359 4.306009 5.195672 3.589194 3.218727 4.423115 3.278487 3.345704 2.384927 6.000322 5.731228 3.708473 5.439421 4.841362 4.199983 3.227349 2.984373 4.996650 4.345927 4.657253 3.061838 2.269904 2.956259 4.458231 4.164464 3.885778 0.983642 1.565063 0.000000 3.696907 4.944245 3.813476 4.170094 2.740256 3.137921 5.705265 4.517086 4.242336 2.756361 3.043800 5.465263 1.786789 3.652895 3.831209 6.369258 6.281401 4.355276 4.315071 4.260393 2.794332 3.101976 2.984322 4.559402 5.181492 3.780653 4.148658 3.421293 4.468214 0.000000 4.291294 5.396280 4.432200 4.949229 3.150158 2.956534 6.396325 4.182984 4.102103 3.547597 3.824120 5.142886 2.578649 3.222545 3.418964 6.999434 6.798357 3.668581 3.722160 3.724654 3.237472 3.410111 3.661523 4.352380 5.051892 3.737872 4.357667 3.710956 4.837141 0.984471 0.000000 3.962845 5.207065 4.330764 4.159947 2.967935 2.412350 5.481897 4.044030 3.741641 3.290312 3.600779 4.945937 2.389821 3.091632 3.262822 6.061197 6.024425 4.502645 4.245163 4.483948 1.822275 2.227537 2.122042 4.881953 5.364934 4.101011 3.705372 3.138830 3.889578 0.981577 1.561876 0.000000 5.685120 6.556015 5.921212 6.488580 4.382523 3.128668 7.738894 3.855648 4.177363 5.263234 5.524714 4.724672 4.315051 2.830422 3.013373 8.218783 7.863593 2.795016 2.988904 3.274926 4.290527 4.261124 4.978974 4.546897 5.268872 4.294367 5.028997 4.607573 5.687473 2.767078 1.794188 3.065088 0.000000 5.982768 6.904953 6.356666 6.604006 4.642477 2.266036 7.730952 3.362968 3.778663 5.551923 5.877667 4.192757 4.574862 1.868874 2.176589 8.148881 7.835483 3.068881 2.951822 3.653220 3.742181 3.728295 4.552382 5.004534 5.605199 4.710312 4.815564 4.540528 5.385169 2.894653 2.060874 2.872586 0.979777 0.000000 5.457400 6.147650 5.839088 6.360065 4.098565 3.510801 7.460548 3.357444 3.684284 5.665311 5.769080 4.199075 4.735678 3.124747 2.993169 7.873954 7.416714 1.822069 2.144507 2.337543 4.515098 4.275283 5.185369 3.763837 4.456447 3.663850 4.579727 4.210655 5.354430 3.149529 2.248297 3.424065 0.982687 1.538430 0.000000 3.816501 4.946571 4.414232 2.798050 3.820099 4.775022 3.547112 5.819864 5.082074 3.957091 3.951563 6.452987 3.787982 5.650500 5.599043 4.116715 4.604378 7.026772 6.590962 6.720418 2.744117 3.096533 1.760225 6.402145 6.501963 5.477773 4.032381 3.661369 3.452933 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3.209908 3.292008 3.796691 2.358220 3.157440 2.217311 3.560744 1.767494 2.266394 2.112756 3.710430 3.961296 3.621101 3.608514 3.845441 3.041200 4.569033 3.922941 5.202266 4.704972 4.718409 4.368681 4.482337 3.955053 0.000000 3.553241 3.183234 4.946814 3.781990 3.147221 6.088754 3.180052 4.181112 3.287736 6.723324 6.174853 4.466704 6.254089 6.299977 5.533996 3.007462 2.163101 4.795001 4.426618 4.117201 5.024092 4.229292 4.913656 3.235110 2.570424 2.965671 1.896920 2.080357 2.280383 5.425491 5.653564 5.216698 6.321716 6.319172 5.710166 5.078373 5.909373 4.456759 7.380967 7.075658 7.824850 3.551282 3.190974 4.096553 0.978170 1.530805 3.959408 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6694,-.5098,-1.4306;-1.9614,-1.8456,-1.8148;-2.0567,.3689,-2.4823;-2.533,-.2007,-.3047;-.2876,-.405,-1.0915;2.8671,2.0358,1.6594;-3.0658,-1.6517,.8666;3.2985,-1.0634,1.4925;2.3303,-1.2559,1.4855;-1.3695,3.0887,-1.8563;-1.7868,2.2563,-2.1288;3.6872,-1.663,2.141;-.4874,2.8039,-1.5365;3.7585,1.6944,1.4903;3.647,.7233,1.5679;-3.0104,-2.3806,1.5051;-2.3309,-2.9657,1.1124;3.7946,-1.251,-1.2659;3.7013,-1.2623,-.292;2.9629,-1.6565,-1.5932;.854,1.6241,1.9348;1.0753,.6828,1.9659;-.1325,1.6374,1.9229;1.3743,-2.3251,-2.1362;1.1431,-3.097,-1.6033;.766,-1.6222,-1.8143;.6242,-1.5463,1.2595;.29,-1.074,.4639;-.0015,-1.3154,1.9825;.9556,2.0229,-.8291;1.8835,1.8773,-1.1242;.9859,1.9707,.1506;3.633,1.5386,-1.3331;3.7951,1.6867,-.3782;3.6819,.561,-1.4207;-1.8841,1.5708,1.7617;-2.1297,2.4539,1.4014;-2.0696,.955,1.0322;-2.4668,3.9549,.514;-2.1327,3.6719,-.3697;-3.4188,4.0666,.4012;-1.2964,-.9361,3.1871;-1.9691,-1.4558,2.6957;-1.4993,-.0133,2.9659;-.8736,-3.6998,.1404;-1.1562,-3.2259,-.658;.0777,.5086,-1.0746;-.2424,-3.0827,.5617; 0.2281659 0.1928154 0.1654089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 2.03D-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= 1076 1076 1076 1076 1076 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50945139114 -1471.55984289071 -0.050391499569 -1471.56006583734 -0.000222946629 -1471.56022414757 -0.000158310230 -1471.56023769656 -0.000013548986 -1471.56023884780 -0.000001151236 -1471.56023888386 -0.000000036061 -1471.56023889901 -0.000000015154 -1471.56023889907 -0.000000000056 -1471.56023890 9 1.466491371597e+03 -7.716211055255e+03 2.671696001427e+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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2.31303 2.31804 2.32581 2.33146 2.33885 2.36746 2.38150 2.39128 2.41707 2.43612 2.49048 2.56537 2.58833 2.63882 2.70092 2.70528 2.72352 2.74191 2.74944 2.75587 2.76187 2.76660 2.77562 2.77897 2.78828 2.79195 2.80274 2.81600 2.83825 2.84183 2.84519 2.85094 2.85863 2.86883 2.87620 2.88632 2.91650 2.92063 2.95392 2.96293 2.99118 3.00703 3.02449 3.04974 3.06529 3.10213 3.10303 3.13238 3.15358 3.15976 3.18218 3.18613 3.19854 3.21082 3.22539 3.22975 3.23879 3.24410 3.24850 3.25630 3.26354 3.26845 3.27095 3.27921 3.28635 3.29442 3.30195 3.30802 3.31711 3.32224 3.32897 3.34020 3.34405 3.35996 3.36534 3.37796 3.38638 3.39005 3.39837 3.40976 3.41634 3.41845 3.42257 3.42880 3.43520 3.44421 3.44760 3.45422 3.46546 3.47116 3.47428 3.48283 3.48582 3.48995 3.49361 3.49790 3.50481 3.51171 3.51656 3.51891 3.52483 3.53500 3.54283 3.55599 3.56295 3.56904 3.58266 3.59521 3.59833 3.60225 3.61038 3.61355 3.62308 3.63175 3.63893 3.65064 3.66347 3.67631 3.69236 3.71387 3.71687 3.74843 3.79892 3.83971 3.85236 3.87537 3.90167 3.91346 3.93852 3.94560 3.95489 3.96187 3.98094 3.98838 3.99108 3.99515 4.00180 4.01301 4.03422 4.04198 4.07351 4.08188 4.08264 4.10765 4.12637 4.13352 4.14216 4.14619 4.15430 4.16337 4.16563 4.17607 4.19075 4.20091 4.20696 4.21570 4.21676 4.22564 4.23425 4.23719 4.25215 4.26850 4.27914 4.28956 4.30508 4.32032 4.32424 4.33351 4.33673 4.35331 4.35842 4.36353 4.36764 4.39015 4.39238 4.40388 4.41050 4.42146 4.42237 4.45089 4.47625 4.49181 4.50285 4.64410 4.64993 4.67546 4.68550 4.69599 4.71134 4.71965 4.72983 4.73402 4.74516 4.75653 4.76128 4.76222 4.76923 4.77699 4.78878 4.79805 4.80168 4.81150 4.81437 4.83252 4.83504 4.85432 4.85983 4.87122 4.87760 4.88632 4.89001 4.90066 4.91004 4.91900 4.92341 4.93426 4.93593 4.94155 4.95058 4.96798 4.97695 4.99331 5.00353 5.01235 5.01709 5.02127 5.02838 5.03025 5.03638 5.04114 5.05098 5.05157 5.05650 5.05875 5.06186 5.06823 5.08680 5.12615 5.15284 5.15915 5.16097 5.16962 5.17413 5.18113 5.18397 5.20015 5.20266 5.21084 5.22057 5.22433 5.22784 5.23575 5.24499 5.25298 5.25988 5.27067 5.27404 5.27667 5.28359 5.29309 5.30169 5.30204 5.30903 5.31375 5.31718 5.32664 5.33655 5.33879 5.34511 5.34728 5.35442 5.36011 5.36504 5.37764 5.38621 5.38957 5.39693 5.40038 5.40177 5.40688 5.40973 5.41749 5.42078 5.42402 5.43126 5.43355 5.43699 5.45107 5.45298 5.45595 5.46725 5.47145 5.47636 5.48617 5.49789 5.50736 5.51351 5.52096 5.53568 5.54960 5.56345 5.56513 5.57428 5.58083 5.58891 5.59202 5.59360 5.59837 5.60135 5.60377 5.60744 5.61134 5.61321 5.62189 5.62330 5.62768 5.63135 5.63623 5.63910 5.65221 5.65547 5.66634 5.66951 5.67398 5.68896 5.69371 5.70674 5.71529 5.72118 5.72631 5.73967 5.75411 5.76414 5.78018 5.80093 5.80964 5.82508 5.84926 5.85698 5.86781 5.88964 5.90457 5.91625 5.92146 5.93886 5.94351 5.95000 5.98256 5.99117 6.00351 6.01304 6.03752 6.19334 6.48324 6.52831 6.54530 6.55888 6.62156 6.64483 6.65990 6.66150 6.68825 6.69044 6.71808 6.74449 6.75412 6.78169 6.82508 6.86311 6.88841 6.90806 6.95390 6.96801 6.97151 6.98119 6.98379 6.98726 6.99967 7.00085 7.01492 7.01654 7.02198 7.02834 7.03111 7.04039 7.04425 7.04752 7.06176 7.07221 7.08103 7.08546 7.09745 7.10159 7.10353 7.10731 7.11183 7.12557 7.13662 7.14901 7.15001 7.16029 7.17943 7.19996 7.24124 7.33005 7.39848 7.41659 7.46599 7.47915 7.66749 8.06108 8.09261 14.36640 14.36826 14.37509 14.37675 14.38071 14.38335 14.38492 14.38557 14.38856 14.39039 14.39245 14.39369 14.39828 14.39998 14.40363 14.40564 14.40761 14.40959 14.41459 14.41902 14.42133 14.42394 14.42986 14.43338 14.43741 14.44467 14.45485 14.45779 14.45872 14.46421 14.46787 14.46977 14.47638 14.48137 14.48729 14.48844 14.49372 14.50564 14.50913 14.51799 14.52776 14.55714 14.57562 14.62403 14.62529 14.67571 14.67831 14.67944 14.68681 14.69366 14.69654 14.70026 14.70286 14.70550 14.71225 14.72302 14.72790 14.73069 14.74532 14.78868 15.01177 15.06582 15.06602 15.07646 15.08425 15.08775 15.08861 15.09082 15.09349 15.09700 15.09867 15.10063 15.10371 15.13779 15.15304 16.08037 19.36142 19.37393 19.38555 19.39646 19.41175 19.41645 19.44119 19.45484 19.47766 19.50501 19.54621 19.58123 19.61475 19.64602 19.65771 50.01699 50.03504 50.04957 50.05318 50.05955 50.06173 50.06730 50.06915 50.07225 50.07697 50.09143 50.09919 50.11624 50.12955 50.25671 67.00904 67.08053 67.08561 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 1.358284 -0.565987 -0.536078 -0.474096 -1.200961 0.317214 0.305910 -0.782638 0.472472 -0.742398 0.312751 0.311406 0.408332 -0.737724 0.425491 -0.709190 0.374921 -0.858452 0.412849 0.445509 -0.793880 0.314784 0.466355 -0.802554 0.284377 0.491948 -0.960104 0.567027 0.462515 -0.918798 0.455988 0.445153 -0.844312 0.390403 0.419881 -0.841074 0.475175 0.367777 -0.802891 0.487490 0.293141 -0.775910 0.408748 0.335667 -0.695947 0.313528 0.564387 0.353510 -1.00000 -1.1655 -1.0549 5.7075 5.9201 -176.7468 -170.1046 -169.1279 -28.5905 18.3659 -2.3472 -4.7537 1.8885 2.8652 -28.5905 18.3659 -2.3472 -165.4554 -20.1173 -2.0249 5.8750 12.8688 56.9544 22.0921 -8.2683 13.1280 -48.1841 -4809.5167 -3851.6298 -2499.4975 -549.3574 326.8546 -193.5200 64.5690 139.3907 -3.7981 -1312.5568 -1243.2638 -1057.3679 -72.3821 95.8893 -93.7424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF188 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5602389 RMSD=6.157e-09 Dipole=-0.3760513,2.0248139,-1.0879095 Quadrupole=-0.2017948,-4.8915464,5.0933412,-6.5792912,22.6131665,8.4397574 PG=C01 [X(B1F3H29O15)] 0 2.0964070168 -0.6813312149 0.0319202394 0 2.7502917744 -1.2504620691 -1.0931088906 0 2.6934080406 -1.1906512202 1.22030674 0 2.38762683 0.7412393606 0.0088824209 0 0.6964548961 -0.9437415208 -0.0501740655 0 -3.6600724822 0.7610775261 1.2114135566 0 2.6804327411 1.5887208302 -1.7108271186 0 -3.4254883451 -0.4012933962 -1.6891079182 0 -2.5119871024 -0.0499877617 -1.8180886762 0 1.3384159207 -0.206146789 3.55612164 0 1.9715799472 -0.4899270865 2.8780396635 0 -3.9188251836 -0.1661468701 -2.4844358675 0 0.468462678 -0.3790620566 3.1379215749 0 -4.3395984777 0.1458974307 0.8958490283 0 -4.0930212317 -0.0016635847 -0.0416692578 0 2.5158448334 1.9211666114 -2.6076636089 0 2.1583285708 1.1364787624 -3.0709449384 0 -2.77662332 -3.048217295 -1.008772989 0 -3.0657587019 -2.1692160736 -1.3266626832 0 -1.8246119719 -3.0892342576 -1.2438084223 0 -1.8704704398 1.7392769723 0.8394882803 0 -1.9124515802 1.4188654021 -0.0724611918 0 -0.9756876041 2.1496000651 0.9076357067 0 -0.0569732066 -3.0677696457 -1.6187536386 0 0.0862815894 -2.7171775866 -2.5074877872 0 0.2421045141 -2.3426918799 -1.025180302 0 -0.8287255143 0.3973333497 -1.9308082417 0 -0.3049684041 -0.022458297 -1.2115708524 0 -0.5831832402 1.3496321694 -1.9111333596 0 -0.9686389414 -0.5875456832 2.0968217162 0 -1.6679763327 -1.2743325471 2.0049827337 0 -1.3644548203 0.2332446797 1.7319569284 0 -3.1090217709 -2.285887039 1.6596495511 0 -3.650750551 -1.488320016 1.4853503923 0 -2.9426980079 -2.6459491429 0.7605585891 0 0.6832699017 2.7324793761 0.9882765431 0 0.8846625167 2.7626784323 1.9518769645 0 1.2437730617 2.0137049153 0.6492703456 0 1.2604407901 2.5421405041 3.6736190052 0 1.3501559718 1.5599358826 3.6714869269 0 2.1450265346 2.8770188875 3.865405762 0 0.0552244688 3.0414594588 -1.870293123 0 0.9473884797 2.7605183828 -2.1691521523 0 0.157229878 3.1847340754 -0.9160029922 0 1.3475172173 -0.5185141727 -3.5303622111 0 1.8253951508 -0.9620653108 -2.8115161367 0 0.1941719161 -0.8371941807 0.7893117838 0 0.5022891734 -0.254425501 -3.1148341328