Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF46 gas EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 0 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.511,-.4818,-1.477;-2.2995,.5822,-1.8655;-2.3139,-1.5939,-1.1773;-.6688,-.8697,-2.5925;-.679,-.0995,-.3469;.7275,2.5481,.3066;-1.5171,-.4474,1.2895;1.2039,1.3238,-3.3253;.6185,.5573,-3.3144;-.3608,-2.8461,2.3016;-.5779,-3.3195,1.4356;.6048,2.0861,-3.1178;-.9696,-2.0051,2.3338;-.2264,2.5412,.0952;-.4453,1.5921,-.0569;-1.7268,-.7554,2.1914;-1.4252,-.0519,2.8007;1.9425,.575,3.0192;1.0631,.8741,3.3049;2.1901,1.1437,2.2769;1.879,-1.3526,-.4749;2.4012,-.6464,-.9055;1.7388,-2.0593,-1.1257;-1.0248,-3.8489,.0081;-.3444,-3.8482,-.6813;-1.69,-3.231,-.3273;-1.5443,3.3231,2.2844;-1.086,3.1315,1.4315;-2.4824,3.3058,2.0851;1.921,-1.9448,2.1794;2.0857,-1.8007,1.2265;1.9635,-1.0373,2.5816;-.5599,3.1789,-2.5779;-1.3982,2.7424,-2.7561;-.4669,3.1184,-1.6071;.7107,-3.168,-2.23;.9025,-3.719,-2.991;.1295,-2.4491,-2.5349;-.7118,1.2982,3.699;-.916,1.3974,4.6309;-1.0473,2.1148,3.2346;2.4685,2.2429,.6498;3.0206,3.0217,.742;2.7716,1.77,-.1592;3.0042,.8705,-1.5945;2.3007,1.0965,-2.2968;.1785,-.5637,-.3281;3.8552,.8759,-2.0379;.6514,-2.4917,2.2788; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372165/Gau-326825.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372165/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF46/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF46 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 21 21 21 21 22 23 24 24 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 38 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 22 23 31 47 45 36 25 26 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.3802 1.404 1.4505 1.4545 1.7706 1.8711 1.7321 0.9752 0.977 1.8006 0.9759 0.9644 0.9915 1.5207 1.0106 1.0388 1.0727 1.5867 1.6859 1.4682 0.9858 1.6949 1.8136 0.9783 1.7717 0.9718 0.9673 1.6708 1.8669 0.9782 0.9708 1.7714 1.8803 1.7719 1.8724 0.9686 0.9679 0.987 0.9592 1.6155 0.9777 0.9936 1.3859 0.9618 0.9771 0.9588 0.9735 0.9591 0.9975 0.9591 0.9849 1.7098 1.0194 0.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 1 7 7 15 5 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 21 12 12 34 14 23 23 37 4 17 17 17 19 19 40 6 6 43 22 22 22 44 44 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 31 33 33 33 35 36 36 36 38 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 7 15 47 15 47 47 16 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 30 34 35 35 33 37 38 38 36 19 40 41 40 41 41 43 44 44 44 46 48 46 48 48 110.1226 108.7471 110.0513 106.5255 111.6799 109.6138 118.3756 111.9876 117.6439 113.1262 95.4833 106.7685 110.0626 164.4112 104.0063 108.1427 114.1503 106.249 109.8292 106.6379 104.8897 108.789 109.2839 110.1432 97.594 124.1899 104.3258 106.3986 113.1205 106.0436 112.6733 111.2892 107.9049 122.8978 102.3724 118.4609 103.1249 97.8572 154.9146 116.2518 106.9942 103.6306 105.7297 102.7193 114.1763 104.6399 106.3957 111.753 162.4968 104.396 102.253 103.8214 164.7834 134.3056 94.3146 107.1768 159.745 95.8921 119.0616 104.615 115.5282 114.0431 107.2253 115.9304 102.8485 106.9649 94.4523 102.8785 119.0937 111.5855 120.3741 106.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A102 14 10 8 10 5 16 18 21 14 18 27 42 8 5 10 14 10 8 10 5 16 18 21 14 18 27 42 8 5 10 6 11 12 13 15 17 19 22 28 32 41 44 46 47 49 6 11 12 13 15 17 19 22 28 32 41 44 46 47 49 42 24 33 16 14 39 39 45 27 30 39 45 45 21 30 42 24 33 16 14 39 39 45 27 30 39 45 45 21 30 8 5 1 3 8 6 1 2 7 1 1 1 5 4 1 8 5 1 3 8 6 1 2 7 1 1 1 5 4 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 -2 175.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9284 169.5545 174.0574 177.0033 171.3419 173.5404 167.9981 171.4387 171.3252 172.0086 169.7952 176.85 175.6142 175.3398 189.2075 183.9116 177.9683 186.7197 184.1775 182.1957 176.9366 173.0144 174.369 176.6586 177.8148 179.0278 176.6513 174.9256 178.32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 3 5 2 2 2 3 3 3 4 4 4 1 1 15 47 1 1 1 7 7 7 47 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 15 15 28 28 35 35 5 5 6 15 28 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 23 23 23 31 31 31 47 47 47 22 31 47 22 23 47 21 21 28 28 28 29 29 29 32 49 12 34 23 37 6 6 6 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 7 7 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 27 27 27 27 27 27 30 30 33 33 36 36 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 38 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 42 42 42 42 42 42 16 16 35 35 35 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 23 23 23 31 31 31 36 36 39 39 39 39 39 39 31 31 35 35 38 38 45 45 45 45 45 45 38 38 38 7 15 47 7 15 47 7 15 47 36 16 16 16 6 28 35 6 28 35 6 28 35 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 43 44 43 44 43 44 13 17 33 33 33 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 44 46 48 44 46 48 44 46 48 36 36 36 30 30 30 37 38 17 19 40 17 19 40 21 21 14 14 4 4 22 46 48 22 46 48 -164.2006 -45.5375 75.4469 90.3427 -18.7934 -148.9425 -32.2869 -141.423 88.428 -150.1018 100.7622 -29.3869 -62.1045 127.4588 -109.7602 3.123 -137.16 106.5579 -25.5106 103.4544 -12.8276 -144.8961 -6.6226 -122.9046 105.0268 95.4654 -15.7694 -138.1583 -139.0511 109.7141 -12.6747 -35.3979 -146.6327 90.9785 -18.2406 88.3398 -132.1931 -25.6127 -5.0964 -104.2766 120.3026 109.4221 10.2419 -125.1789 -47.7034 -161.2151 67.0843 -46.4274 113.3466 0.1502 0.7476 -112.4488 26.6582 139.0914 -86.6351 25.798 -179.2094 -61.2338 -66.773 51.2026 47.8111 165.7866 172.3894 55.7246 -71.9278 171.4074 71.0265 -45.6383 -29.6479 90.194 87.4006 -21.3403 -142.0421 -69.6589 166.8492 46.1628 41.3172 -82.1747 157.1389 111.2245 -0.6083 -5.5902 -117.423 98.7019 -135.8979 -9.0637 -20.9745 104.4257 -128.7401 171.4168 59.137 -59.6028 -36.2153 -148.4951 92.7652 65.6704 -46.6094 -165.3492 -116.8995 97.5738 -9.0485 115.1605 -104.7415 4.8643 162.1109 42.9353 -63.547 37.2624 168.6502 48.7541 149.5635 -79.0486 -74.3922 44.0414 -38.0002 70.3868 -15.8853 -155.0412 -83.33 21.2229 148.5047 154.9227 -100.5245 26.7573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 2143.1026397781 49 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= 598 RedAO= T EigKep= 6.43D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 33 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00179 0.00294 0.00314 0.00345 0.00376 0.00408 0.00449 0.00500 0.00634 0.00660 0.00676 0.00848 0.00965 0.01023 0.01034 0.01103 0.01362 0.01520 0.01612 0.01758 0.02045 0.02249 0.02303 0.02398 0.02549 0.02683 0.02782 0.02850 0.02927 0.03048 0.03155 0.03329 0.03420 0.03552 0.03670 0.03739 0.03911 0.04072 0.04148 0.04191 0.04352 0.04389 0.04413 0.04505 0.04587 0.04755 0.04855 0.04943 0.05078 0.05134 0.05254 0.05389 0.05488 0.05625 0.05719 0.05784 0.05974 0.06019 0.06176 0.06220 0.06305 0.06485 0.06653 0.06813 0.06897 0.07066 0.07267 0.07301 0.07485 0.07555 0.07682 0.07849 0.07945 0.08011 0.08098 0.08441 0.08573 0.08878 0.09020 0.09120 0.09341 0.09493 0.10035 0.10279 0.10445 0.10533 0.11009 0.11231 0.11421 0.11680 0.11957 0.12501 0.12785 0.13565 0.14404 0.14747 0.15373 0.15673 0.16248 0.16944 0.18308 0.19618 0.21685 0.29234 0.33318 0.34660 0.36832 0.37608 0.39719 0.42341 0.43980 0.44363 0.45244 0.45957 0.46499 0.47330 0.47588 0.48401 0.48715 0.49635 0.49801 0.50346 0.50662 0.50998 0.51256 0.51876 0.52309 0.52754 0.53356 0.54017 0.54060 0.54451 0.54873 0.55575 0.55664 0.55700 0.55736 0.55788 0.58337 1.01655 -2.06720530e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.63200 2.67383 2.77422 2.74264 3.32891 3.42502 3.30856 1.84768 1.84467 3.48695 1.85548 1.83348 1.86840 2.96642 1.91464 1.96284 1.99139 3.00315 3.31508 2.80535 1.86433 3.24651 3.56083 1.84826 3.42136 1.84085 1.83638 3.26003 3.54733 1.85051 1.84056 3.40668 3.51551 3.41993 3.55036 1.83771 1.84106 1.86682 1.81726 3.15964 1.84927 1.87007 2.74132 1.82910 1.84385 1.81819 1.84831 1.81816 1.87775 1.81874 1.86307 3.30742 1.91781 1.81885 1.92875 1.89572 1.92765 1.85167 1.95070 1.90701 2.08572 1.99281 2.04577 1.95778 1.65202 1.87532 1.91343 2.91170 1.80305 1.91084 2.02466 1.83863 1.89704 1.83615 1.83267 1.94463 1.95262 1.94933 1.64817 2.09831 1.83706 1.86427 2.02342 1.86369 2.04795 1.99645 1.87688 2.10687 1.81688 2.07869 1.81599 1.71358 2.69102 2.07307 1.90463 1.80815 1.86144 1.81293 2.13685 1.81272 1.84866 1.92373 2.82962 1.78816 1.79077 1.79808 2.77468 2.31470 1.65850 1.87373 2.72006 1.58359 2.14815 1.83382 2.03809 1.97255 1.87170 2.09287 1.81148 1.86544 1.67594 1.75027 2.10099 1.94466 2.09641 1.86488 3.04652 2.98399 2.87635 3.02010 3.11421 2.98607 3.05255 2.89305 3.01651 2.96674 2.95786 2.94442 3.05515 3.07813 3.03929 3.33525 3.21571 3.11233 3.25827 3.18138 3.19128 3.03997 3.01741 2.99960 3.08465 3.03357 3.14749 3.06990 3.08186 3.09659 -2.81949 -0.74580 1.35980 1.58093 -0.32711 -2.56351 -0.57400 -2.48205 1.56474 -2.61799 1.75714 -0.47925 -1.04010 2.02871 -2.11383 -0.15440 -2.37210 1.80689 -0.38618 1.80295 -0.30125 -2.49432 -0.12363 -2.22783 1.86228 1.67154 -0.28102 -2.43360 -2.38710 1.94352 -0.20905 -0.59549 -2.54805 1.58256 -0.15743 1.67430 -2.15190 -0.32017 -0.06119 -1.79236 2.12500 1.94915 0.21797 -2.14785 -0.82476 -2.84773 1.13882 -0.88416 2.01092 -0.01153 0.09288 -1.92958 0.41194 2.33822 -1.52079 0.40550 2.89857 -1.12998 -1.38386 0.87079 0.53384 2.78848 3.05038 0.96040 -1.17456 3.01864 1.34142 -0.74857 -0.32246 1.83786 1.66695 -0.22003 -2.28482 -1.13270 3.01434 0.84487 0.84496 -1.29118 2.82253 1.97567 0.05515 -0.17476 -2.09528 1.76500 -2.30301 -0.08027 -0.46675 1.74843 -2.31202 2.99043 1.03506 -1.00306 -0.65783 -2.61320 1.63187 1.12567 -0.82971 -2.86782 -2.11579 1.68752 -0.19549 2.01944 -1.87198 0.06783 2.90369 0.82320 -1.02869 0.61455 2.90831 1.02514 2.66838 -1.32105 -1.20973 0.81735 -0.88462 0.96844 -0.36259 -2.76600 -1.44004 0.34236 2.55907 2.61990 -1.88089 0.33582 0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 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0.00021 0.00010 0.00021 -0.00005 0.00012 -0.00005 -0.00013 -0.00074 -0.00002 -0.00011 0.00024 -0.00003 -0.00001 0.00024 0.00014 -0.00020 0.00001 0.00008 0.00003 0.00011 0.00019 0.00002 -0.00023 -0.00002 0.00002 0.00002 -0.00031 -0.00017 0.00009 -0.00005 0.00021 -0.00021 0.00014 -0.00005 0.00001 0.00031 0.00011 0.00009 0.00017 -0.00013 -0.00019 0.00019 -0.00035 0.00015 -0.00002 0.00014 0.00002 0.00002 0.00017 -0.00005 -0.00025 -0.00018 -0.00031 -0.00007 0.00045 -0.00011 -0.00015 -0.00004 -0.00013 -0.00010 0.00034 -0.00014 -0.00029 0.00024 -0.00000 -0.00015 -0.00005 -0.00007 -0.00012 0.00019 0.00017 -0.00016 0.00015 0.00013 -0.00022 0.00010 0.00008 -0.00044 -0.00147 -0.00172 -0.00171 0.00004 0.00031 -0.00011 -0.00003 0.00023 -0.00019 -0.00001 0.00025 -0.00017 -0.00003 0.00014 0.00018 0.00023 0.00039 0.00044 -0.00005 0.00011 0.00016 -0.00027 -0.00008 -0.00016 0.00003 0.00026 0.00021 0.00006 0.00019 0.00014 -0.00001 0.00010 0.00009 0.00019 0.00018 0.00019 -0.00008 0.00013 -0.00014 -0.00001 0.00000 -0.00000 0.00001 0.00145 0.00047 0.00130 0.00033 0.00126 0.00028 -0.00029 -0.00009 -0.00045 -0.00025 -0.00019 0.00001 0.00133 0.00111 -0.00004 0.00009 0.00023 0.00006 -0.00012 0.00010 -0.00007 -0.00025 -0.00003 -0.00017 -0.00009 0.00007 0.00014 -0.00010 0.00003 0.00005 0.00002 0.00015 0.00017 0.00002 -0.00012 -0.00018 0.00007 -0.00008 -0.00014 0.00023 0.00009 0.00003 -0.00005 0.00004 -0.00014 0.00000 -0.00022 -0.00020 -0.00008 -0.00023 0.00004 0.00022 0.00030 -0.00053 -0.00035 -0.00027 -0.00014 0.00007 -0.00020 -0.00009 0.00056 0.00049 -0.00024 0.00000 0.00007 0.00026 0.00051 0.00057 -0.00003 0.00004 -0.00005 0.00005 0.00004 0.00008 -0.00008 0.00001 0.00001 -0.00030 0.00003 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00011 -0.00019 -0.00001 0.00005 -0.00032 -0.00017 0.00002 -0.00028 0.00003 0.00000 -0.00026 -0.00013 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00019 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00014 -0.00001 0.00000 -0.00004 -0.00006 0.00007 0.00001 0.00010 -0.00003 0.00008 0.00002 -0.00002 -0.00003 -0.00007 0.00004 0.00003 0.00009 -0.00003 -0.00004 -0.00006 0.00009 -0.00004 0.00007 0.00007 0.00015 -0.00004 -0.00007 -0.00001 0.00005 -0.00013 0.00004 -0.00018 0.00000 -0.00008 0.00004 0.00003 0.00023 -0.00003 0.00004 -0.00004 -0.00001 -0.00010 -0.00006 -0.00009 0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00009 0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00008 -0.00010 -0.00000 -0.00005 0.00008 -0.00015 0.00008 0.00001 -0.00010 -0.00003 -0.00017 -0.00003 0.00004 0.00005 -0.00002 0.00025 0.00003 -0.00011 -0.00013 0.00009 -0.00001 -0.00012 0.00011 -0.00018 0.00007 0.00027 0.00003 -0.00003 0.00013 0.00015 0.00003 0.00034 0.00011 -0.00029 0.00001 0.00016 -0.00006 0.00003 0.00005 0.00003 0.00005 -0.00002 -0.00008 -0.00011 0.00000 -0.00006 -0.00009 0.00003 -0.00003 -0.00006 0.00005 -0.00028 -0.00014 -0.00021 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00009 0.00007 0.00008 -0.00006 -0.00003 0.00000 -0.00014 -0.00010 -0.00000 -0.00014 -0.00011 0.00018 0.00004 0.00010 -0.00003 -0.00010 -0.00006 0.00001 -0.00004 0.00000 0.00007 -0.00022 -0.00016 -0.00019 -0.00013 -0.00008 0.00015 -0.00009 0.00013 0.00008 0.00007 -0.00004 -0.00005 -0.00040 -0.00008 -0.00040 -0.00009 -0.00036 -0.00004 -0.00022 -0.00012 -0.00015 -0.00005 -0.00032 -0.00022 0.00030 0.00035 -0.00020 -0.00022 -0.00031 0.00014 0.00019 0.00010 0.00009 0.00013 0.00005 0.00028 0.00028 0.00024 0.00025 -0.00015 -0.00010 -0.00013 -0.00024 -0.00019 -0.00023 -0.00005 0.00010 0.00007 -0.00004 0.00011 0.00008 -0.00017 -0.00002 -0.00004 0.00017 0.00004 0.00017 0.00001 0.00024 0.00020 -0.00020 -0.00010 -0.00012 -0.00026 -0.00031 0.00005 -0.00009 -0.00014 -0.00012 -0.00017 0.00013 -0.00002 -0.00005 0.00001 0.00029 0.00022 0.00014 0.00024 0.00016 0.00008 0.00008 0.00004 -0.00000 0.00002 0.00029 -0.00014 -0.00005 -0.00002 0.00004 -0.00012 0.00003 0.00003 -0.00000 0.00015 0.00011 0.00004 0.00010 -0.00046 0.00001 -0.00009 -0.00001 -0.00002 0.00030 0.00002 -0.00003 0.00002 0.00002 -0.00039 0.00001 0.00001 0.00003 -0.00004 0.00029 -0.00021 -0.00029 0.00003 0.00005 0.00003 0.00002 -0.00010 -0.00001 0.00006 -0.00026 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00004 -0.00009 -0.00000 0.00002 0.00004 0.00000 -0.00005 0.00003 -0.00000 -0.00002 -0.00006 0.00017 -0.00000 0.00001 -0.00028 0.00005 0.00003 -0.00002 0.00004 0.00001 -0.00013 0.00006 0.00007 -0.00001 -0.00006 -0.00012 -0.00004 -0.00012 -0.00009 0.00036 -0.00009 0.00004 -0.00013 -0.00003 -0.00020 0.00006 -0.00001 0.00008 -0.00006 -0.00007 -0.00003 0.00008 0.00015 0.00003 -0.00004 0.00003 -0.00002 -0.00010 -0.00051 -0.00005 -0.00008 0.00019 -0.00004 -0.00011 0.00017 0.00006 -0.00018 -0.00001 0.00004 0.00000 0.00010 0.00009 0.00009 -0.00021 0.00001 0.00001 -0.00000 -0.00027 -0.00009 -0.00001 -0.00005 0.00016 -0.00013 -0.00001 0.00003 0.00002 0.00021 0.00008 -0.00008 0.00014 -0.00009 -0.00014 0.00017 -0.00011 0.00018 -0.00014 0.00001 0.00012 0.00000 0.00005 0.00006 -0.00043 -0.00011 -0.00004 -0.00005 0.00041 0.00002 0.00000 -0.00001 0.00021 0.00001 0.00005 -0.00013 -0.00013 0.00019 0.00003 -0.00009 -0.00002 -0.00002 -0.00015 0.00011 0.00005 -0.00016 0.00009 0.00004 -0.00019 0.00007 0.00001 -0.00039 -0.00175 -0.00186 -0.00192 -0.00001 0.00034 -0.00010 -0.00009 0.00026 -0.00018 -0.00001 0.00034 -0.00010 0.00005 0.00008 0.00016 0.00023 0.00026 0.00034 -0.00005 -0.00003 0.00005 -0.00010 -0.00004 -0.00006 -0.00000 0.00016 0.00015 0.00007 0.00015 0.00015 0.00006 -0.00013 -0.00007 0.00000 0.00006 0.00011 0.00006 0.00004 -0.00000 0.00007 0.00007 -0.00004 -0.00004 0.00105 0.00039 0.00090 0.00024 0.00090 0.00024 -0.00051 -0.00021 -0.00060 -0.00030 -0.00051 -0.00021 0.00163 0.00146 -0.00024 -0.00013 -0.00007 0.00020 0.00008 0.00021 0.00001 -0.00011 0.00002 0.00011 0.00019 0.00031 0.00039 -0.00025 -0.00007 -0.00009 -0.00022 -0.00004 -0.00006 -0.00003 -0.00002 -0.00010 0.00002 0.00003 -0.00005 0.00007 0.00008 -0.00001 0.00012 0.00008 0.00003 0.00002 0.00002 0.00000 -0.00029 -0.00032 -0.00008 -0.00004 -0.00001 -0.00048 -0.00044 -0.00041 -0.00026 -0.00010 -0.00006 -0.00011 0.00051 0.00049 0.00005 0.00022 0.00021 0.00049 0.00067 0.00066 2.63208 2.67387 2.77422 2.74265 3.32920 3.42488 3.30851 1.84766 1.84471 3.48683 1.85551 1.83351 1.86840 2.96656 1.91475 1.96288 1.99149 3.00269 3.31509 2.80526 1.86432 3.24649 3.56113 1.84828 3.42133 1.84086 1.83640 3.25964 3.54734 1.85052 1.84059 3.40665 3.51580 3.41972 3.55007 1.83774 1.84111 1.86685 1.81729 3.15953 1.84926 1.87013 2.74106 1.82911 1.84384 1.81821 1.84829 1.81818 1.87778 1.81876 1.86311 3.30733 1.91781 1.81886 1.92879 1.89572 1.92759 1.85171 1.95070 1.90699 2.08566 1.99298 2.04577 1.95779 1.65174 1.87537 1.91347 2.91167 1.80309 1.91085 2.02453 1.83869 1.89711 1.83614 1.83261 1.94452 1.95258 1.94921 1.64808 2.09867 1.83697 1.86430 2.02329 1.86366 2.04775 1.99651 1.87688 2.10695 1.81682 2.07862 1.81596 1.71367 2.69117 2.07310 1.90459 1.80819 1.86142 1.81283 2.13634 1.81268 1.84859 1.92393 2.82959 1.78805 1.79094 1.79813 2.77450 2.31470 1.65854 1.87373 2.72016 1.58369 2.14824 1.83361 2.03810 1.97255 1.87170 2.09260 1.81139 1.86544 1.67589 1.75043 2.10087 1.94465 2.09644 1.86490 3.04673 2.98407 2.87626 3.02024 3.11412 2.98593 3.05272 2.89294 3.01669 2.96660 2.95787 2.94453 3.05516 3.07818 3.03936 3.33481 3.21560 3.11228 3.25822 3.18179 3.19130 3.03998 3.01741 2.99981 3.08466 3.03362 3.14735 3.06977 3.08205 3.09662 -2.81958 -0.74582 1.35979 1.58079 -0.32701 -2.56345 -0.57416 -2.48196 1.56478 -2.61818 1.75721 -0.47924 -1.04049 2.02696 -2.11568 -0.15631 -2.37211 1.80723 -0.38628 1.80287 -0.30098 -2.49449 -0.12364 -2.22749 1.86218 1.67159 -0.28094 -2.43344 -2.38687 1.94378 -0.20871 -0.59554 -2.54808 1.58261 -0.15752 1.67426 -2.15196 -0.32017 -0.06103 -1.79221 2.12507 1.94930 0.21812 -2.14778 -0.82489 -2.84780 1.13882 -0.88410 2.01103 -0.01147 0.09292 -1.92958 0.41201 2.33830 -1.52083 0.40546 2.89961 -1.12959 -1.38295 0.87103 0.53474 2.78872 3.04988 0.96019 -1.17516 3.01834 1.34091 -0.74878 -0.32082 1.83932 1.66671 -0.22016 -2.28490 -1.13250 3.01441 0.84507 0.84498 -1.29129 2.82255 1.97578 0.05534 -0.17445 -2.09489 1.76475 -2.30308 -0.08036 -0.46697 1.74839 -2.31208 2.99040 1.03504 -1.00316 -0.65780 -2.61317 1.63181 1.12573 -0.82963 -2.86783 -2.11567 1.68760 -0.19546 2.01946 -1.87196 0.06783 2.90340 0.82288 -1.02876 0.61451 2.90830 1.02465 2.66793 -1.32147 -1.20999 0.81725 -0.88468 0.96833 -0.36208 -2.76551 -1.43999 0.34258 2.55929 2.62039 -1.88022 0.33648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001332 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.809039e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 21 21 21 21 22 23 24 24 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 38 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 22 23 31 47 45 36 25 26 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.3928 1.4149 1.4681 1.4513 1.7616 1.8124 1.7508 0.9777 0.9762 1.8452 0.9819 0.9702 0.9887 1.5698 1.0132 1.0387 1.0538 1.5892 1.7543 1.4845 0.9866 1.718 1.8843 0.9781 1.8105 0.9741 0.9718 1.7251 1.8772 0.9792 0.974 1.8027 1.8603 1.8097 1.8788 0.9725 0.9742 0.9879 0.9617 1.672 0.9786 0.9896 1.4506 0.9679 0.9757 0.9621 0.9781 0.9621 0.9937 0.9624 0.9859 1.7502 1.0149 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 1 7 7 15 5 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 21 12 12 34 14 23 23 37 4 17 17 17 19 19 40 6 6 43 22 22 22 44 44 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 31 33 33 33 35 36 36 36 38 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 7 15 47 15 47 47 16 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 30 34 35 35 33 37 38 38 36 19 40 41 40 41 41 43 44 44 44 46 48 46 48 48 110.509 108.6165 110.446 106.0931 111.7671 109.2636 119.5028 114.1797 117.2142 112.1725 94.6536 107.4481 109.6315 166.828 103.3071 109.4829 116.0043 105.3459 108.6923 105.2036 105.0044 111.4194 111.8767 111.6883 94.433 120.2244 105.2556 106.8146 115.9335 106.7815 117.3388 114.3884 107.5376 120.7146 104.0993 119.1002 104.0488 98.1811 154.1843 118.7784 109.1274 103.5996 106.6524 103.8734 122.4323 103.8614 105.9206 110.2218 162.1254 102.4541 102.6036 103.0221 158.9777 132.6228 95.025 107.3569 155.8481 90.7333 123.0802 105.07 116.7739 113.0186 107.2408 119.9128 103.7901 106.882 96.0244 100.2833 120.3781 111.421 120.1156 106.8497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 10 8 10 5 16 18 21 14 18 27 42 8 5 10 14 10 8 10 5 16 18 21 14 18 27 42 8 5 6 11 12 13 15 17 19 22 28 32 41 44 46 47 49 6 11 12 13 15 17 19 22 28 32 41 44 46 47 42 24 33 16 14 39 39 45 27 30 39 45 45 21 30 42 24 33 16 14 39 39 45 27 30 39 45 45 21 8 5 1 3 8 6 1 2 7 1 1 1 5 4 1 8 5 1 3 8 6 1 2 7 1 1 1 5 4 -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 -2 174.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9702 164.8026 173.039 178.431 171.0891 174.8983 165.7596 172.8331 169.9814 169.4731 168.7027 175.0473 176.3637 174.1386 191.0956 184.2465 178.3232 186.685 182.2795 182.8469 174.1777 172.8851 171.8643 176.7374 173.8105 180.3377 175.8924 176.5773 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 3 5 2 2 2 3 3 3 4 4 4 1 1 15 47 1 1 1 7 7 7 47 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 15 15 28 28 35 35 5 5 6 15 28 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 23 23 23 31 31 31 47 47 47 22 31 47 22 23 47 21 21 28 28 28 29 29 29 32 49 12 34 23 37 6 6 6 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 7 7 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 27 27 27 27 27 27 30 30 33 33 36 36 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 38 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 42 42 42 42 42 42 16 16 35 35 35 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 23 23 23 31 31 31 36 36 39 39 39 39 39 39 31 31 35 35 38 38 45 45 45 45 45 38 38 38 7 15 47 7 15 47 7 15 47 36 16 16 16 6 28 35 6 28 35 6 28 35 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 43 44 43 44 43 44 13 17 33 33 33 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 44 46 48 44 46 48 44 46 48 36 36 36 30 30 30 37 38 17 19 40 17 19 40 21 21 14 14 4 4 22 46 48 22 46 -161.5449 -42.7313 77.9111 90.5809 -18.7422 -146.8781 -32.8879 -142.211 89.6532 -150.0 100.6769 -27.459 -59.5931 116.2367 -121.1133 -8.8464 -135.911 103.5271 -22.1265 103.3017 -17.2602 -142.9138 -7.0836 -127.6455 106.7009 95.7722 -16.1012 -139.4348 -136.7709 111.3557 -11.9778 -34.1193 -145.9927 90.6738 -9.0199 95.9303 -123.2948 -18.3446 -3.5059 -102.6949 121.7537 111.6778 12.4888 -123.0626 -47.2552 -163.163 65.2493 -50.6584 115.2174 -0.6606 5.3215 -110.5565 23.6023 133.9703 -87.1347 23.2333 166.0755 -64.743 -79.2891 49.8924 30.5865 159.768 174.774 55.0267 -67.2973 172.9554 76.8574 -42.8898 -18.4755 105.3018 95.5093 -12.607 -130.9108 -64.8991 172.7089 48.4072 48.4128 -73.9792 161.7192 113.1973 3.1596 -10.0129 -120.0506 101.1268 -131.9528 -4.5993 -26.7429 100.1775 -132.469 171.339 59.3045 -57.4711 -37.6908 -149.7254 93.499 64.4959 -47.5386 -164.3143 -121.2258 96.6876 -11.2006 115.7053 -107.2564 3.8863 166.3693 47.166 -58.9395 35.2111 166.6337 58.7361 152.8867 -75.6907 -69.3123 46.8306 -50.6848 55.4875 -20.7748 -158.4802 -82.5081 19.6158 146.6242 150.1091 -107.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0593159423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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6.087870 3.328031 6.449396 0.000000 BF3H30O15 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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4442,.4219,-1.5201;1.1135,1.4596,-2.3883;1.9266,-.6947,-2.243;2.5526,.8622,-.6641;.3063,.0742,-.689;-1.8944,1.9082,.5228;-.7559,-1.2177,-1.3873;1.8182,3.0678,.9377;2.2566,2.3768,.4165;-.0913,-3.7157,-.1288;.8828,-3.5297,-.3366;1.239,3.5193,.2757;-.6311,-3.0972,-.7651;-1.693,1.9251,-.4322;-.9779,1.2565,-.5543;-1.265,-2.0338,-1.5844;-2.2017,-1.8388,-1.3815;-2.7689,-1.1432,1.8184;-3.1991,-1.1435,.9445;-2.5626,-.2172,2.0293;1.1635,-.6357,1.9192;1.0595,.2015,2.4164;2.118,-.796,1.8105;2.3152,-3.0132,-.7914;2.8838,-2.573,-.1367;2.2059,-2.3414,-1.4885;-3.8798,1.1776,-1.819;-3.0808,1.5493,-1.3727;-3.7945,1.3848,-2.7542;-.603,-2.735,2.1139;.0697,-2.0342,2.2319;-1.4563,-2.2372,2.0557;.2082,3.8958,-1.0929;.6142,3.384,-1.8071;-.6026,3.3908,-.894;3.6827,-1.0761,.809;4.6165,-1.0566,1.0401;3.5203,-.338,.1881;-3.8285,-1.2776,-.8189;-4.6347,-1.7851,-.954;-3.961,-.3934,-1.2525;-2.0016,1.5888,2.337;-2.5795,2.1281,2.886;-1.0811,1.7387,2.6568;.6436,1.8917,2.9119;1.0843,2.4141,2.1617;.5772,-.2196,.2034;.9794,2.2532,3.7383;-.3024,-3.3651,.8423; 0.2206085 0.2085563 0.1726027 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= 615 615 615 615 615 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 6.76D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 -3.24266650e-01 5.38045992e-01 1.72144122e+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 49 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 1 0.000813936 0.001773003 0.001927314 -0.002943889 0.008888316 -0.002114806 -0.002411418 -0.008809937 0.003498040 0.007175068 -0.001338353 -0.005099784 0.000167666 0.000904163 0.004112274 0.001300943 -0.000380057 0.000491623 0.001320945 0.001499087 -0.003946838 0.001162453 0.000623658 -0.000968417 -0.003769084 -0.004169375 0.000008623 -0.001001194 -0.001963549 0.001355199 0.000642554 0.000246483 0.001474607 -0.000161394 0.000965258 -0.000637840 0.001335072 -0.001506694 -0.000316963 -0.000487316 0.002680497 0.000067552 -0.000316685 -0.003176048 -0.001087030 -0.002360018 -0.000724615 0.001521954 0.000148542 0.001465204 0.000482964 0.001462239 -0.001808906 0.001428684 -0.003065689 0.001694727 0.000847454 0.001025362 0.003189226 -0.003119912 -0.001680454 0.000173869 0.002895697 0.001300119 0.000635709 -0.001103112 0.000248706 -0.001898459 -0.002325938 0.000485399 -0.001463070 0.001909529 0.002368476 -0.000398189 -0.003110537 -0.003549603 0.003387125 -0.002520874 0.000923001 0.000802677 0.001796024 0.000522761 -0.000153253 -0.002467644 -0.003580947 0.001242636 -0.000712167 0.002604740 -0.000923407 0.001936681 0.000369560 0.000723659 -0.001687358 0.000461523 -0.000611306 -0.000280734 0.001641980 0.001362102 -0.001267567 -0.003999647 -0.001639698 -0.000505695 -0.000421932 0.000217235 0.002470902 0.000592986 -0.000869588 0.005171384 0.000857640 -0.001999486 -0.002389126 -0.002850222 0.003468811 -0.002304911 0.002299423 -0.002739658 -0.000801283 -0.000513730 0.000722901 0.003363746 -0.000532316 0.001061267 0.000782566 -0.002892474 -0.002029667 0.003546513 0.002466843 0.002572972 0.000422243 0.001366210 -0.000202849 -0.001951022 -0.000155723 -0.000820474 0.002329302 0.000601300 0.000300517 -0.000781192 0.000311859 -0.000531296 -0.000902769 0.002742023 0.000120561 -0.001279517 -0.002025595 -0.000563732 -0.000157839 0.008888316 0.002243082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88404810550 -1471.88405161275 -0.000003507252 -1471.88405155542 0.000000057330 -1471.88405168990 -0.000000134482 -1471.88405169083 -0.000000000929 -1471.88405169128 -0.000000000451 -1471.88405169135 -0.000000000071 -1471.88405169 7 1.467284443459e+03 -7.775292690312e+03 2.692004871904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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) PT64291.100S Fri Jul 19 02:54:24 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 49 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 H 1.059707 -0.380874 -0.425383 -0.474352 -0.993367 0.410512 0.320512 -0.636197 0.268104 -0.642157 0.428312 0.409881 0.436221 -0.791202 0.404984 -0.660550 0.399806 -0.649952 0.358732 0.342630 -0.835545 0.429767 0.385866 -0.586568 0.345294 0.280396 -0.654114 0.388438 0.266819 -0.632722 0.328266 0.389520 -0.619564 0.271087 0.354059 -0.670862 0.322899 0.287821 -0.798915 0.306488 0.450102 -0.739873 0.298379 0.398897 -0.797397 0.433143 0.432634 0.312278 0.468039 -0.00000 -24.65817 -24.64141 -24.63883 -19.17572 -19.17194 -19.16460 -19.16036 -19.15284 -19.15025 -19.14182 -19.13892 -19.13572 -19.13443 -19.13088 -19.12747 -19.12523 -19.12298 -19.11728 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2.23182 2.23963 2.25799 2.27087 2.28064 2.28343 2.29909 2.30790 2.31586 2.31962 2.32419 2.34120 2.34441 2.36523 2.38129 2.39325 2.40311 2.42115 2.43966 2.45919 2.47473 2.48977 2.50368 2.51165 2.52589 2.54070 2.54413 2.57853 2.61387 2.63697 2.65849 2.66803 2.67389 2.69169 2.70021 2.70814 2.71884 2.73038 2.73643 2.75108 2.75705 2.77186 2.77384 2.79504 2.81139 2.82094 2.84178 2.86284 2.87210 2.88870 2.89737 2.98600 3.04354 3.05541 3.06109 3.06350 3.07714 3.08566 3.09816 3.10111 3.10686 3.11355 3.12115 3.12404 3.13008 3.13329 3.13510 3.13829 3.14649 3.15669 3.16132 3.16499 3.16774 3.16944 3.17742 3.18580 3.18808 3.21313 3.21439 3.23001 3.23278 3.26573 3.27831 3.29138 3.29331 3.29693 3.30291 3.31461 3.32020 3.33019 3.33920 3.34444 3.34856 3.35010 3.35207 3.36483 3.53341 3.56056 3.65794 3.67155 3.67468 3.68339 3.69610 3.70051 3.71446 3.72556 3.74171 3.74336 3.75442 3.76881 3.77198 3.79517 3.81699 3.82151 3.82913 3.85161 3.85865 3.86328 3.87457 3.88122 3.89305 3.89624 3.90073 3.90567 3.91495 3.92045 3.92226 3.92857 3.93170 3.93707 3.94366 3.94579 3.95256 3.96977 3.98314 3.98641 4.08705 4.22312 4.24040 4.38309 4.64645 4.67626 4.96588 4.97703 4.98695 4.99249 4.99784 5.00827 5.01069 5.01890 5.02897 5.05039 5.05816 5.10530 5.18322 5.19437 5.27379 5.33704 5.36511 5.37152 5.37705 5.38827 5.40153 5.40293 5.42866 5.43467 5.45260 5.46398 5.47291 5.51431 5.52490 5.62001 5.63073 5.63360 5.64666 5.65063 5.66007 5.67229 5.67752 5.68435 5.68651 5.69910 5.71198 5.73640 5.78167 5.79405 5.80311 6.36717 6.37373 6.42421 6.43376 6.46829 6.49725 6.59877 6.63627 6.70384 14.59539 49.86254 49.86831 49.88279 49.89070 49.89696 49.90851 49.91381 49.92139 49.93069 49.93284 49.94456 49.95109 49.95325 49.95685 49.99200 66.85660 66.86113 66.87850 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 49 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 H 1.069437 -0.385747 -0.413846 -0.485024 -0.979732 0.405194 0.318384 -0.629777 0.266466 -0.612370 0.427402 0.386220 0.437083 -0.790308 0.401303 -0.676170 0.407971 -0.665225 0.360090 0.352664 -0.825568 0.418868 0.380543 -0.591523 0.346601 0.276323 -0.664195 0.392276 0.273354 -0.616676 0.321235 0.373624 -0.608286 0.281584 0.335050 -0.668627 0.322489 0.287875 -0.773309 0.306731 0.426073 -0.731035 0.300400 0.385912 -0.775315 0.422853 0.440781 0.312400 0.455546 -0.00000 -3.26582383e-01 3.03722871e-01 1.84491367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8301 0.7720 4.6893 4.8244 -97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690 22.0304 -24.8949 2.8646 -5.0734 17.1367 13.9690 41.0775 -13.2491 47.5485 -33.7082 -36.5455 5.0133 -20.8289 74.8392 22.2550 -31.9482 -2710.6304 -3848.9643 -1799.2771 78.4852 240.9051 -18.4815 125.0693 140.0641 184.0067 -1084.5070 -796.8505 -842.1082 49.5397 9.9404 -89.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8840517 3.24E-9 1.723E-5 3.0275709,-2.08161,-0.9459609,-0.3250334,-14.9592637,19.000599 C01 [X(B1F3H30O15)] 1.8698162 0.300084 0.1278561 0.000009128 0.000001578 -0.000013289 -0.000007949 0.000004232 0.000005405 -0.000004773 -0.000031282 0.000006932 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4712,-.4509,-1.4675;-2.2495,.6368,-1.8562;-2.2885,-1.5736,-1.1963;-.6099,-.8366,-2.592;-.643,-.1003,-.3283;.7563,2.5941,.3478;-1.4135,-.4294,1.2789;1.1727,1.2359,-3.2967;.5901,.462,-3.2422;-.3657,-2.9058,2.2961;-.5811,-3.3321,1.4025;.5608,1.9938,-3.1273;-.9401,-2.0412,2.3338;-.1991,2.5573,.1506;-.3885,1.6038,-.0176;-1.6606,-.7534,2.1722;-1.4218,-.0473,2.8054;1.8343,.6075,2.9256;.973,.933,3.2438;2.1106,1.2008,2.2073;1.8826,-1.3771,-.5081;2.4447,-.6879,-.9178;1.7399,-2.0735,-1.1739;-1.0281,-3.7554,-.0626;-.3549,-3.7995,-.763;-1.6689,-3.1044,-.4014;-1.5881,3.3918,2.3042;-1.1332,3.1696,1.456;-2.5064,3.5745,2.0848;1.9568,-1.9869,2.173;2.1125,-1.8473,1.217;1.9567,-1.0717,2.5494;-.7507,3.0186,-2.573;-1.5112,2.4208,-2.6066;-.5724,3.094,-1.6167;.6839,-3.1672,-2.2778;.8942,-3.734,-3.0262;.1253,-2.4373,-2.6123;-.7804,1.3397,3.7764;-.9352,1.4353,4.7212;-1.1419,2.1532,3.3349;2.5427,2.2698,.6771;3.1445,3.0059,.8262;2.8516,1.8078,-.1372;3.0777,.8664,-1.5952;2.3597,1.07,-2.2829;.2177,-.564,-.3412;3.9214,.8879,-2.058;.634,-2.5729,2.2792; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF46 gas EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4712,-.4509,-1.4675;-2.2495,.6368,-1.8562;-2.2885,-1.5736,-1.1963;-.6099,-.8366,-2.592;-.643,-.1003,-.3283;.7563,2.5941,.3478;-1.4135,-.4294,1.2789;1.1727,1.2359,-3.2967;.5901,.462,-3.2422;-.3657,-2.9058,2.2961;-.5811,-3.3321,1.4025;.5608,1.9938,-3.1273;-.9401,-2.0412,2.3338;-.1991,2.5573,.1506;-.3885,1.6038,-.0176;-1.6606,-.7534,2.1722;-1.4218,-.0473,2.8054;1.8343,.6075,2.9256;.973,.933,3.2438;2.1106,1.2008,2.2073;1.8826,-1.3771,-.5081;2.4447,-.6879,-.9178;1.7399,-2.0735,-1.1739;-1.0281,-3.7554,-.0626;-.3549,-3.7995,-.763;-1.6689,-3.1044,-.4014;-1.5881,3.3918,2.3042;-1.1332,3.1696,1.456;-2.5064,3.5745,2.0848;1.9568,-1.9869,2.173;2.1125,-1.8473,1.217;1.9567,-1.0717,2.5494;-.7507,3.0186,-2.573;-1.5112,2.4208,-2.6066;-.5724,3.094,-1.6167;.6839,-3.1672,-2.2778;.8942,-3.734,-3.0262;.1253,-2.4373,-2.6123;-.7804,1.3397,3.7764;-.9352,1.4353,4.7212;-1.1419,2.1532,3.3349;2.5427,2.2698,.6771;3.1445,3.0059,.8262;2.8516,1.8078,-.1372;3.0777,.8664,-1.5952;2.3597,1.07,-2.2829;.2177,-.564,-.3412;3.9214,.8879,-2.058;.634,-2.5729,2.2792; Optimization 15-agua-BF3/ CONF46 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 21 21 21 21 22 23 24 24 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 38 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 22 23 31 47 45 36 25 26 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.3928 1.4149 1.4681 1.4513 1.7616 1.8124 1.7508 0.9777 0.9762 1.8452 0.9819 0.9702 0.9887 1.5698 1.0132 1.0387 1.0538 1.5892 1.7543 1.4845 0.9866 1.718 1.8843 0.9781 1.8105 0.9741 0.9718 1.7251 1.8772 0.9792 0.974 1.8027 1.8603 1.8097 1.8788 0.9725 0.9742 0.9879 0.9617 1.672 0.9786 0.9896 1.4506 0.9679 0.9757 0.9621 0.9781 0.9621 0.9937 0.9624 0.9859 1.7502 1.0149 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 1 7 7 15 5 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 21 12 12 34 14 23 23 37 4 17 17 17 19 19 40 6 6 43 22 22 22 44 44 46 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 31 33 33 33 35 36 36 36 38 39 39 39 39 39 39 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 7 15 47 15 47 47 16 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 30 34 35 35 33 37 38 38 36 19 40 41 40 41 41 43 44 44 44 46 48 46 48 48 110.509 108.6165 110.446 106.0931 111.7671 109.2636 119.5028 114.1797 117.2142 112.1725 94.6536 107.4481 109.6315 166.828 103.3071 109.4829 116.0043 105.3459 108.6923 105.2036 105.0044 111.4194 111.8767 111.6883 94.433 120.2244 105.2556 106.8146 115.9335 106.7815 117.3388 114.3884 107.5376 120.7146 104.0993 119.1002 104.0488 98.1811 154.1843 118.7784 109.1274 103.5996 106.6524 103.8734 122.4323 103.8614 105.9206 110.2218 162.1254 102.4541 102.6036 103.0221 158.9777 132.6228 95.025 107.3569 155.8481 90.7333 123.0802 105.07 116.7739 113.0186 107.2408 119.9128 103.7901 106.882 96.0244 100.2833 120.3781 111.421 120.1156 106.8497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A102 14 10 8 10 5 16 18 21 14 18 27 42 8 5 10 14 10 8 10 5 16 18 21 14 18 27 42 8 5 10 6 11 12 13 15 17 19 22 28 32 41 44 46 47 49 6 11 12 13 15 17 19 22 28 32 41 44 46 47 49 42 24 33 16 14 39 39 45 27 30 39 45 45 21 30 42 24 33 16 14 39 39 45 27 30 39 45 45 21 30 8 5 1 3 8 6 1 2 7 1 1 1 5 4 1 8 5 1 3 8 6 1 2 7 1 1 1 5 4 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 -2 174.5527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9702 164.8026 173.039 178.431 171.0891 174.8983 165.7596 172.8331 169.9814 169.4731 168.7027 175.0473 176.3637 174.1386 191.0956 184.2465 178.3232 186.685 182.2795 182.8469 174.1777 172.8851 171.8643 176.7374 173.8105 180.3377 175.8924 176.5773 177.4216 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 3 5 2 2 2 3 3 3 4 4 4 1 1 15 47 1 1 1 7 7 7 47 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 15 15 28 28 35 35 5 5 6 15 28 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 23 23 23 31 31 31 47 47 47 22 31 47 22 23 47 21 21 28 28 28 29 29 29 32 49 12 34 23 37 6 6 6 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 7 7 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 27 27 27 27 27 27 30 30 33 33 36 36 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 38 7 7 7 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 42 42 42 42 42 42 16 16 35 35 35 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 23 23 23 31 31 31 36 36 39 39 39 39 39 39 31 31 35 35 38 38 45 45 45 45 45 45 38 38 38 7 15 47 7 15 47 7 15 47 36 16 16 16 6 28 35 6 28 35 6 28 35 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 43 44 43 44 43 44 13 17 33 33 33 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 44 46 48 44 46 48 44 46 48 36 36 36 30 30 30 37 38 17 19 40 17 19 40 21 21 14 14 4 4 22 46 48 22 46 48 -161.5449 -42.7313 77.9111 90.5809 -18.7422 -146.8781 -32.8879 -142.211 89.6532 -150.0 100.6769 -27.459 -59.5931 116.2367 -121.1133 -8.8464 -135.911 103.5271 -22.1265 103.3017 -17.2602 -142.9138 -7.0836 -127.6455 106.7009 95.7722 -16.1012 -139.4348 -136.7709 111.3557 -11.9778 -34.1193 -145.9927 90.6738 -9.0199 95.9303 -123.2948 -18.3446 -3.5059 -102.6949 121.7537 111.6778 12.4888 -123.0626 -47.2552 -163.163 65.2493 -50.6584 115.2174 -0.6606 5.3215 -110.5565 23.6023 133.9703 -87.1347 23.2333 166.0755 -64.743 -79.2891 49.8924 30.5865 159.768 174.774 55.0267 -67.2973 172.9554 76.8574 -42.8898 -18.4755 105.3018 95.5093 -12.607 -130.9108 -64.8991 172.7089 48.4072 48.4128 -73.9792 161.7192 113.1973 3.1596 -10.0129 -120.0506 101.1268 -131.9528 -4.5993 -26.7429 100.1775 -132.469 171.339 59.3045 -57.4711 -37.6908 -149.7254 93.499 64.4959 -47.5386 -164.3143 -121.2258 96.6876 -11.2006 115.7053 -107.2564 3.8863 166.3693 47.166 -58.9395 35.2111 166.6337 58.7361 152.8867 -75.6907 -69.3123 46.8306 -50.6848 55.4875 -20.7748 -158.4802 -82.5081 19.6158 146.6242 150.1091 -107.767 19.2414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00049 0.00052 0.00066 0.00100 0.00119 0.00149 0.00185 0.00204 0.00249 0.00269 0.00304 0.00323 0.00333 0.00367 0.00404 0.00441 0.00452 0.00470 0.00507 0.00510 0.00567 0.00594 0.00621 0.00637 0.00659 0.00691 0.00718 0.00767 0.00814 0.00818 0.00869 0.00887 0.00927 0.00969 0.01000 0.01031 0.01075 0.01125 0.01155 0.01186 0.01201 0.01282 0.01286 0.01297 0.01358 0.01405 0.01449 0.01469 0.01495 0.01576 0.01601 0.01639 0.01717 0.01738 0.01781 0.01817 0.01918 0.01943 0.02005 0.02111 0.02148 0.02298 0.02351 0.02372 0.02483 0.02516 0.02557 0.02652 0.02725 0.02912 0.03011 0.03069 0.03183 0.03218 0.03498 0.03552 0.03685 0.03920 0.04071 0.04318 0.04498 0.04638 0.04754 0.04819 0.04950 0.05222 0.05492 0.05920 0.06123 0.06186 0.06462 0.06826 0.06897 0.07156 0.07497 0.08086 0.08817 0.09383 0.10729 0.12009 0.12710 0.13786 0.16329 0.20385 0.23029 0.26900 0.27859 0.28777 0.29600 0.35664 0.37632 0.38716 0.39054 0.39916 0.40893 0.41220 0.42972 0.43669 0.44084 0.45023 0.45411 0.46507 0.46676 0.47239 0.48162 0.48329 0.48474 0.48580 0.48819 0.49145 0.49430 0.50386 0.51681 0.52506 0.53821 0.53909 0.53984 0.54118 0.54178 0.67512 Angle between quadratic step and forces= 80.05 degrees. 1 2 3 0.00107555 0.00000274 0.00000000 0.00000246 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.63200 2.67383 2.77422 2.74264 3.32891 3.42502 3.30856 1.84768 1.84467 3.48695 1.85548 1.83348 1.86840 2.96642 1.91464 1.96284 1.99139 3.00315 3.31508 2.80535 1.86433 3.24651 3.56083 1.84826 3.42136 1.84085 1.83638 3.26003 3.54733 1.85051 1.84056 3.40668 3.51551 3.41993 3.55036 1.83771 1.84106 1.86682 1.81726 3.15964 1.84927 1.87007 2.74132 1.82910 1.84385 1.81819 1.84831 1.81816 1.87775 1.81874 1.86307 3.30742 1.91781 1.81885 1.92875 1.89572 1.92765 1.85167 1.95070 1.90701 2.08572 1.99281 2.04577 1.95778 1.65202 1.87532 1.91343 2.91170 1.80305 1.91084 2.02466 1.83863 1.89704 1.83615 1.83267 1.94463 1.95262 1.94933 1.64817 2.09831 1.83706 1.86427 2.02342 1.86369 2.04795 1.99645 1.87688 2.10687 1.81688 2.07869 1.81599 1.71358 2.69102 2.07307 1.90463 1.80815 1.86144 1.81293 2.13685 1.81272 1.84866 1.92373 2.82962 1.78816 1.79077 1.79808 2.77468 2.31470 1.65850 1.87373 2.72006 1.58359 2.14815 1.83382 2.03809 1.97255 1.87170 2.09287 1.81148 1.86544 1.67594 1.75027 2.10099 1.94466 2.09641 1.86488 3.04652 2.98399 2.87635 3.02010 3.11421 2.98607 3.05255 2.89305 3.01651 2.96674 2.95786 2.94442 3.05515 3.07813 3.03929 3.33525 3.21571 3.11233 3.25827 3.18138 3.19128 3.03997 3.01741 2.99960 3.08465 3.03357 3.14749 3.06990 3.08186 3.09659 -2.81949 -0.74580 1.35980 1.58093 -0.32711 -2.56351 -0.57400 -2.48205 1.56474 -2.61799 1.75714 -0.47925 -1.04010 2.02871 -2.11383 -0.15440 -2.37210 1.80689 -0.38618 1.80295 -0.30125 -2.49432 -0.12363 -2.22783 1.86228 1.67154 -0.28102 -2.43360 -2.38710 1.94352 -0.20905 -0.59549 -2.54805 1.58256 -0.15743 1.67430 -2.15190 -0.32017 -0.06119 -1.79236 2.12500 1.94915 0.21797 -2.14785 -0.82476 -2.84773 1.13882 -0.88416 2.01092 -0.01153 0.09288 -1.92958 0.41194 2.33822 -1.52079 0.40550 2.89857 -1.12998 -1.38386 0.87079 0.53384 2.78848 3.05038 0.96040 -1.17456 3.01864 1.34142 -0.74857 -0.32246 1.83786 1.66695 -0.22003 -2.28482 -1.13270 3.01434 0.84487 0.84496 -1.29118 2.82253 1.97567 0.05515 -0.17476 -2.09528 1.76500 -2.30301 -0.08027 -0.46675 1.74843 -2.31202 2.99043 1.03506 -1.00306 -0.65783 -2.61320 1.63187 1.12567 -0.82971 -2.86782 -2.11579 1.68752 -0.19549 2.01944 -1.87198 0.06783 2.90369 0.82320 -1.02869 0.61455 2.90831 1.02514 2.66838 -1.32105 -1.20973 0.81735 -0.88462 0.96844 -0.36259 -2.76600 -1.44004 0.34236 2.55907 2.61990 -1.88089 0.33582 0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00003 -0.00002 0.00000 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0.00029 0.00006 0.00022 -0.00005 0.00033 0.00029 -0.00012 -0.00020 -0.00080 -0.00007 0.00026 -0.00047 0.00120 -0.00017 -0.00005 -0.00025 0.00006 -0.00022 0.00074 0.00038 0.00014 -0.00034 0.00012 -0.00023 -0.00037 0.00071 -0.00032 -0.00015 -0.00003 0.00006 0.00069 0.00034 -0.00013 0.00012 0.00029 0.00009 -0.00041 0.00052 -0.00003 0.00015 -0.00025 0.00002 -0.00002 0.00053 -0.00004 0.00147 -0.00127 0.00026 -0.00066 0.00003 -0.00133 0.00065 -0.00017 0.00039 -0.00007 -0.00020 -0.00087 0.00057 0.00001 0.00019 0.00051 -0.00005 0.00040 0.00004 -0.00133 -0.00001 0.00031 0.00064 -0.00039 -0.00022 0.00023 0.00010 -0.00014 0.00046 -0.00037 -0.00014 0.00052 0.00048 0.00051 0.00054 0.00035 -0.00092 0.00075 -0.00014 -0.00017 -0.00020 -0.00001 0.00037 -0.00007 0.00002 0.00005 0.00013 -0.00133 0.00045 -0.00023 -0.00140 0.00037 -0.00031 -0.00134 0.00043 -0.00025 -0.00078 -0.01745 -0.01797 -0.01852 0.00007 0.00120 -0.00017 -0.00043 0.00070 -0.00067 0.00059 0.00173 0.00036 -0.00021 -0.00043 -0.00029 0.00164 0.00142 0.00156 -0.00084 -0.00107 -0.00093 -0.00022 -0.00023 -0.00051 -0.00053 -0.00015 -0.00042 -0.00041 0.00009 -0.00018 -0.00018 -0.00225 -0.00191 -0.00189 -0.00155 0.00052 0.00073 0.00028 0.00049 0.00022 0.00032 -0.00033 -0.00022 -0.00074 0.00031 -0.00110 -0.00005 -0.00082 0.00023 -0.00149 -0.00096 -0.00151 -0.00098 -0.00098 -0.00045 0.01749 0.01707 -0.00362 -0.00318 -0.00365 0.00189 0.00111 0.00098 0.00101 0.00023 0.00010 0.00191 0.00184 0.00145 0.00139 -0.00059 0.00129 0.00087 -0.00145 0.00044 0.00001 -0.00082 0.00004 -0.00005 0.00020 0.00106 0.00096 -0.00060 0.00026 0.00017 0.00253 0.00164 0.00220 0.00310 0.00420 0.00373 -0.00282 -0.00265 0.00029 -0.00037 -0.00065 0.00113 0.00047 0.00019 -0.00386 -0.00354 0.00313 0.00284 0.00122 0.00151 0.00055 0.00053 0.00004 0.00191 0.00190 0.00141 -0.00001 0.00008 -0.00002 0.00004 0.00007 0.00007 -0.00033 -0.00003 0.00010 -0.00118 0.00001 -0.00000 -0.00001 0.00031 0.00016 -0.00042 0.00048 -0.00093 -0.00018 0.00135 0.00007 -0.00116 -0.00009 0.00000 0.00031 0.00009 0.00000 -0.00160 -0.00087 -0.00002 0.00002 -0.00044 0.00069 -0.00008 -0.00098 -0.00000 0.00005 0.00013 0.00000 -0.00061 0.00004 0.00016 -0.00144 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00003 0.00006 -0.00002 -0.00006 0.00001 0.00004 0.00006 -0.00009 -0.00008 0.00013 -0.00005 -0.00035 0.00159 0.00019 0.00005 -0.00231 -0.00013 0.00032 0.00027 0.00006 0.00022 -0.00005 0.00033 0.00029 -0.00012 -0.00020 -0.00080 -0.00007 0.00026 -0.00047 0.00120 -0.00018 -0.00004 -0.00025 0.00005 -0.00022 0.00074 0.00038 0.00014 -0.00034 0.00012 -0.00023 -0.00037 0.00071 -0.00032 -0.00015 -0.00003 0.00006 0.00069 0.00034 -0.00013 0.00012 0.00029 0.00009 -0.00041 0.00052 -0.00003 0.00015 -0.00025 0.00002 -0.00002 0.00053 -0.00004 0.00147 -0.00127 0.00026 -0.00066 0.00003 -0.00133 0.00065 -0.00017 0.00039 -0.00007 -0.00020 -0.00087 0.00057 0.00001 0.00019 0.00051 -0.00005 0.00039 0.00003 -0.00133 -0.00002 0.00031 0.00063 -0.00039 -0.00022 0.00023 0.00010 -0.00013 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3.328031 6.449396 0.000000 BF3H30O15 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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4442,.4219,-1.5201;1.1135,1.4596,-2.3883;1.9266,-.6947,-2.243;2.5526,.8622,-.6641;.3063,.0742,-.689;-1.8944,1.9082,.5228;-.7559,-1.2177,-1.3873;1.8182,3.0678,.9377;2.2566,2.3768,.4165;-.0913,-3.7157,-.1288;.8828,-3.5297,-.3366;1.239,3.5193,.2757;-.6311,-3.0972,-.7651;-1.693,1.9251,-.4322;-.9779,1.2565,-.5543;-1.265,-2.0338,-1.5844;-2.2017,-1.8388,-1.3815;-2.7689,-1.1432,1.8184;-3.1991,-1.1435,.9445;-2.5626,-.2172,2.0293;1.1635,-.6357,1.9192;1.0595,.2015,2.4164;2.118,-.796,1.8105;2.3152,-3.0132,-.7914;2.8838,-2.573,-.1367;2.2059,-2.3414,-1.4885;-3.8798,1.1776,-1.819;-3.0808,1.5493,-1.3727;-3.7945,1.3848,-2.7542;-.603,-2.735,2.1139;.0697,-2.0342,2.2319;-1.4563,-2.2372,2.0557;.2082,3.8958,-1.0929;.6142,3.384,-1.8071;-.6026,3.3908,-.894;3.6827,-1.0761,.809;4.6165,-1.0566,1.0401;3.5203,-.338,.1881;-3.8285,-1.2776,-.8189;-4.6347,-1.7851,-.954;-3.961,-.3934,-1.2525;-2.0016,1.5888,2.337;-2.5795,2.1281,2.886;-1.0811,1.7387,2.6568;.6436,1.8917,2.9119;1.0843,2.4141,2.1617;.5772,-.2196,.2034;.9794,2.2532,3.7383;-.3024,-3.3651,.8423; 0.2206085 0.2085563 0.1726027 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= 598 RedAO= T EigKep= 6.76D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88405169126 -1471.88405169 1 1.467284452366e+03 -7.775292688838e+03 2.692004861522e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.48% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.13D+01 9.34D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 4.19D+00 1.89D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.89D-02 2.13D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.38D-04 1.17D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.00D-07 3.68D-05. 96 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.07D-10 1.12D-06. 6 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.84D-13 2.49D-08. 1 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.09D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 838 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.820 -1.165 147.510 3.126 -0.357 142.542 178.305 -0.939 172.789 3.055 -0.193 175.450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29076.100S Fri Jul 19 03:25:52 2024 -24.65817 -24.64141 -24.63883 -19.17572 -19.17194 -19.16460 -19.16036 -19.15284 -19.15025 -19.14182 -19.13892 -19.13572 -19.13443 -19.13088 -19.12747 -19.12523 -19.12298 -19.11728 -6.85898 -1.20110 -1.16075 -1.15431 -1.08404 -1.06189 -1.05868 -1.04750 -1.04604 -1.03834 -1.03268 -1.03068 -1.02736 -1.02217 -1.01829 -1.01580 -1.00691 -1.00636 -1.00125 -0.59381 -0.58360 -0.58311 -0.57856 -0.57603 -0.57169 -0.57043 -0.56234 -0.55493 -0.55258 -0.55020 -0.54920 -0.54321 -0.54164 -0.54072 -0.52554 -0.52405 -0.50459 -0.49959 -0.46778 -0.46102 -0.45869 -0.45050 -0.44606 -0.44192 -0.43266 -0.42686 -0.42330 -0.41731 -0.41061 -0.40696 -0.40349 -0.40111 -0.39697 -0.39568 -0.38552 -0.38239 -0.37784 -0.37046 -0.36580 -0.36433 -0.36182 -0.35626 -0.35028 -0.34793 -0.34102 -0.33902 -0.33633 -0.33401 -0.33323 -0.32927 -0.32536 -0.31847 -0.31057 -0.02723 -0.00938 0.00114 0.02170 0.02560 0.03425 0.04052 0.04894 0.06420 0.07044 0.07349 0.07680 0.07817 0.09080 0.09710 0.09895 0.10514 0.11025 0.11451 0.11914 0.12669 0.13115 0.13466 0.13533 0.14311 0.14360 0.14934 0.15229 0.15528 0.15742 0.16339 0.16648 0.17181 0.17317 0.17937 0.17945 0.18387 0.18665 0.18986 0.19658 0.19888 0.19946 0.20369 0.21030 0.21421 0.21646 0.21984 0.22350 0.22568 0.22776 0.23177 0.23348 0.23789 0.24088 0.24368 0.24533 0.24967 0.25060 0.25523 0.25705 0.26191 0.26415 0.26709 0.26939 0.27405 0.27534 0.27687 0.27948 0.28346 0.28886 0.29008 0.29335 0.29697 0.30373 0.30450 0.30714 0.31321 0.31938 0.32103 0.33521 0.34033 0.34467 0.34832 0.35264 0.35722 0.36204 0.37293 0.37911 0.38508 0.39052 0.39792 0.40353 0.41036 0.41865 0.42605 0.43115 0.43705 0.44475 0.44975 0.46191 0.47350 0.48108 0.48593 0.49075 0.49425 0.50107 0.50904 0.51506 0.52041 0.52428 0.53061 0.54044 0.54587 0.55178 0.55605 0.56119 0.56409 0.56576 0.57543 0.58313 0.58636 0.59828 0.60000 0.60667 0.61124 0.61344 0.62364 0.62545 0.62749 0.63280 0.64032 0.65132 0.65383 0.66109 0.67362 0.68314 0.69002 0.69369 0.70219 0.71234 0.72252 0.75175 0.77155 0.83183 0.93117 0.93479 0.94065 0.95132 0.96259 0.96529 0.97061 0.97839 0.98155 0.98786 0.99076 0.99204 0.99592 1.00644 1.01110 1.01550 1.02460 1.02692 1.03106 1.03720 1.04741 1.05092 1.05307 1.05715 1.06014 1.06245 1.07444 1.08003 1.08320 1.08583 1.08839 1.09471 1.09575 1.10167 1.10567 1.11032 1.11766 1.12520 1.13504 1.14432 1.15121 1.16441 1.16725 1.18332 1.19211 1.21228 1.22090 1.24872 1.25604 1.26235 1.26585 1.27554 1.28220 1.28615 1.29158 1.29776 1.30032 1.30862 1.31678 1.32310 1.33460 1.33910 1.34145 1.34640 1.35120 1.35682 1.36591 1.37913 1.38310 1.38678 1.39113 1.39427 1.39930 1.40175 1.40925 1.41730 1.42138 1.42743 1.43599 1.44491 1.45211 1.45622 1.45852 1.46138 1.47210 1.48338 1.48580 1.48829 1.49524 1.50800 1.51702 1.53078 1.53435 1.54417 1.55025 1.56318 1.56842 1.57164 1.58610 1.58867 1.59478 1.59573 1.60441 1.60552 1.61247 1.62855 1.63274 1.64742 1.65590 1.66028 1.67548 1.67709 1.68763 1.69009 1.70138 1.71177 1.72583 1.73761 1.74505 1.74678 1.77067 1.77613 1.77663 1.79216 1.79868 1.81155 1.81358 1.82244 1.83707 1.84285 1.85681 1.86584 1.89445 1.99749 2.00314 2.00638 2.01447 2.02934 2.04422 2.05979 2.12598 2.14805 2.16286 2.17871 2.18294 2.20946 2.22395 2.22796 2.23182 2.23963 2.25799 2.27087 2.28064 2.28343 2.29909 2.30790 2.31586 2.31962 2.32419 2.34120 2.34441 2.36523 2.38129 2.39325 2.40311 2.42115 2.43966 2.45919 2.47473 2.48977 2.50368 2.51165 2.52589 2.54070 2.54413 2.57853 2.61387 2.63697 2.65849 2.66803 2.67389 2.69169 2.70021 2.70814 2.71884 2.73038 2.73643 2.75108 2.75705 2.77186 2.77384 2.79504 2.81139 2.82094 2.84178 2.86284 2.87210 2.88870 2.89737 2.98600 3.04354 3.05541 3.06109 3.06350 3.07714 3.08566 3.09816 3.10111 3.10686 3.11355 3.12115 3.12404 3.13008 3.13329 3.13510 3.13829 3.14649 3.15669 3.16132 3.16499 3.16774 3.16944 3.17742 3.18580 3.18808 3.21313 3.21439 3.23001 3.23278 3.26573 3.27831 3.29138 3.29331 3.29693 3.30291 3.31461 3.32020 3.33019 3.33920 3.34444 3.34856 3.35010 3.35207 3.36483 3.53341 3.56056 3.65794 3.67155 3.67468 3.68339 3.69610 3.70051 3.71446 3.72556 3.74171 3.74336 3.75442 3.76881 3.77198 3.79517 3.81699 3.82151 3.82913 3.85161 3.85865 3.86328 3.87457 3.88122 3.89305 3.89624 3.90073 3.90567 3.91495 3.92045 3.92226 3.92857 3.93170 3.93707 3.94366 3.94579 3.95256 3.96977 3.98314 3.98641 4.08705 4.22312 4.24040 4.38309 4.64645 4.67626 4.96588 4.97703 4.98695 4.99249 4.99784 5.00827 5.01069 5.01890 5.02897 5.05039 5.05816 5.10530 5.18322 5.19437 5.27379 5.33704 5.36511 5.37152 5.37705 5.38827 5.40153 5.40293 5.42866 5.43467 5.45260 5.46398 5.47291 5.51431 5.52490 5.62001 5.63073 5.63360 5.64666 5.65063 5.66007 5.67229 5.67752 5.68435 5.68651 5.69910 5.71198 5.73640 5.78167 5.79405 5.80311 6.36717 6.37373 6.42421 6.43376 6.46829 6.49725 6.59877 6.63627 6.70384 14.59539 49.86254 49.86831 49.88279 49.89070 49.89696 49.90851 49.91381 49.92139 49.93069 49.93284 49.94456 49.95109 49.95325 49.95685 49.99200 66.85660 66.86113 66.87850 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 49 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 H 1.069437 -0.385747 -0.413846 -0.485024 -0.979732 0.405194 0.318384 -0.629777 0.266466 -0.612370 0.427402 0.386220 0.437083 -0.790308 0.401304 -0.676170 0.407971 -0.665225 0.360090 0.352664 -0.825568 0.418868 0.380543 -0.591523 0.346601 0.276323 -0.664195 0.392276 0.273354 -0.616676 0.321235 0.373624 -0.608286 0.281584 0.335050 -0.668627 0.322489 0.287875 -0.773309 0.306731 0.426073 -0.731035 0.300400 0.385912 -0.775315 0.422853 0.440781 0.312400 0.455546 -0.00000 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 1.069437 -0.385747 -0.413846 -0.485024 -0.538951 0.022909 0.707661 0.016190 0.050185 0.047528 -0.026156 0.031400 0.001435 0.078184 0.008348 -0.058263 -0.040504 -0.044724 -0.040061 0.00000 -3.26582601e-01 3.03723430e-01 1.84491398e+00 1.52819632e+02 -1.16529894e+00 1.47509839e+02 3.12588976e+00 -3.57354994e-01 1.42542285e+02 -1.7564 -0.0004 0.0004 0.0008 3.4665 3.7667 34.4204 48.9627 51.0892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4143 48.9623 51.0880 58.2251 60.0668 63.6129 64.8227 70.3126 71.7347 75.1072 75.4416 80.3989 89.5593 93.6275 97.8528 103.8449 108.7295 113.8664 147.4504 150.0448 153.2449 161.2409 164.1554 173.4721 180.1054 187.5484 189.9633 203.6835 208.1376 221.3159 227.4019 239.2885 246.4375 259.7697 275.7904 283.4468 285.8173 289.1351 312.9995 316.1766 322.7348 327.8635 333.7614 358.6784 366.6263 379.8116 383.2271 393.2351 394.7060 399.3548 412.0080 457.1867 479.7542 483.1678 493.1601 510.2319 516.6742 524.4047 529.1767 552.1390 565.4769 572.7843 599.8307 619.8252 630.8804 639.2728 649.5967 666.8794 680.2602 683.3699 697.8487 707.2664 727.7620 730.1926 742.8410 747.8133 765.7497 774.0154 815.1240 818.8325 829.1921 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF46/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF46 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4442,.4219,-1.5201;1.1135,1.4596,-2.3883;1.9266,-.6947,-2.243;2.5526,.8622,-.6641;.3063,.0742,-.689;-1.8944,1.9082,.5228;-.7559,-1.2177,-1.3873;1.8182,3.0678,.9377;2.2566,2.3768,.4165;-.0913,-3.7157,-.1288;.8828,-3.5297,-.3366;1.239,3.5193,.2757;-.6311,-3.0972,-.7651;-1.693,1.9251,-.4322;-.9779,1.2565,-.5543;-1.265,-2.0338,-1.5844;-2.2017,-1.8388,-1.3815;-2.7689,-1.1432,1.8184;-3.1991,-1.1435,.9445;-2.5626,-.2172,2.0293;1.1635,-.6357,1.9192;1.0595,.2015,2.4164;2.118,-.796,1.8105;2.3152,-3.0132,-.7914;2.8838,-2.573,-.1367;2.2059,-2.3414,-1.4885;-3.8798,1.1776,-1.819;-3.0808,1.5493,-1.3727;-3.7945,1.3848,-2.7542;-.603,-2.735,2.1139;.0697,-2.0342,2.2319;-1.4563,-2.2372,2.0557;.2082,3.8958,-1.0929;.6142,3.384,-1.8071;-.6026,3.3908,-.894;3.6827,-1.0761,.809;4.6165,-1.0566,1.0401;3.5203,-.338,.1881;-3.8285,-1.2776,-.8189;-4.6347,-1.7851,-.954;-3.961,-.3934,-1.2525;-2.0016,1.5888,2.337;-2.5795,2.1281,2.886;-1.0811,1.7387,2.6568;.6436,1.8917,2.9119;1.0843,2.4141,2.1617;.5772,-.2196,.2034;.9794,2.2532,3.7383;-.3024,-3.3651,.8423; 0.2206085 0.2085563 0.1726027 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= 598 RedAO= T EigKep= 6.76D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88405169123 -1471.88405169 1 1.467284439599e+03 -7.775292685836e+03 2.692004871287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT231.400S Fri Jul 19 03:26:07 2024 -24.65817 -24.64141 -24.63883 -19.17572 -19.17194 -19.16460 -19.16036 -19.15284 -19.15025 -19.14182 -19.13892 -19.13572 -19.13443 -19.13088 -19.12747 -19.12523 -19.12298 -19.11728 -6.85898 -1.20110 -1.16075 -1.15430 -1.08404 -1.06189 -1.05868 -1.04750 -1.04604 -1.03834 -1.03268 -1.03068 -1.02736 -1.02217 -1.01829 -1.01580 -1.00691 -1.00636 -1.00125 -0.59381 -0.58360 -0.58311 -0.57856 -0.57603 -0.57169 -0.57043 -0.56234 -0.55493 -0.55258 -0.55020 -0.54920 -0.54321 -0.54164 -0.54072 -0.52554 -0.52405 -0.50459 -0.49959 -0.46778 -0.46102 -0.45869 -0.45050 -0.44606 -0.44192 -0.43266 -0.42686 -0.42330 -0.41731 -0.41061 -0.40696 -0.40349 -0.40111 -0.39697 -0.39568 -0.38552 -0.38239 -0.37784 -0.37046 -0.36580 -0.36433 -0.36182 -0.35626 -0.35028 -0.34793 -0.34102 -0.33902 -0.33633 -0.33401 -0.33323 -0.32926 -0.32536 -0.31847 -0.31057 -0.02723 -0.00938 0.00114 0.02170 0.02560 0.03425 0.04052 0.04894 0.06420 0.07044 0.07349 0.07680 0.07817 0.09080 0.09710 0.09895 0.10514 0.11025 0.11451 0.11914 0.12669 0.13115 0.13466 0.13533 0.14311 0.14360 0.14934 0.15229 0.15528 0.15742 0.16339 0.16648 0.17181 0.17317 0.17937 0.17945 0.18387 0.18665 0.18986 0.19658 0.19888 0.19946 0.20369 0.21030 0.21421 0.21646 0.21984 0.22350 0.22568 0.22776 0.23177 0.23348 0.23789 0.24088 0.24368 0.24533 0.24967 0.25060 0.25523 0.25705 0.26191 0.26415 0.26709 0.26939 0.27405 0.27534 0.27687 0.27948 0.28346 0.28886 0.29008 0.29335 0.29697 0.30373 0.30450 0.30714 0.31321 0.31938 0.32103 0.33521 0.34033 0.34467 0.34832 0.35264 0.35722 0.36204 0.37293 0.37911 0.38508 0.39052 0.39792 0.40353 0.41036 0.41865 0.42605 0.43115 0.43705 0.44475 0.44975 0.46191 0.47350 0.48108 0.48593 0.49075 0.49425 0.50107 0.50904 0.51506 0.52041 0.52428 0.53061 0.54044 0.54587 0.55178 0.55605 0.56119 0.56409 0.56576 0.57543 0.58313 0.58636 0.59828 0.60000 0.60667 0.61124 0.61344 0.62364 0.62545 0.62749 0.63280 0.64032 0.65132 0.65383 0.66109 0.67362 0.68314 0.69002 0.69369 0.70219 0.71234 0.72252 0.75175 0.77155 0.83183 0.93117 0.93479 0.94065 0.95132 0.96259 0.96529 0.97061 0.97839 0.98155 0.98786 0.99076 0.99204 0.99592 1.00644 1.01110 1.01550 1.02460 1.02692 1.03106 1.03720 1.04741 1.05092 1.05307 1.05715 1.06014 1.06245 1.07444 1.08003 1.08320 1.08583 1.08839 1.09471 1.09575 1.10167 1.10567 1.11032 1.11766 1.12520 1.13504 1.14432 1.15121 1.16441 1.16725 1.18332 1.19211 1.21228 1.22090 1.24872 1.25604 1.26235 1.26585 1.27554 1.28220 1.28615 1.29158 1.29776 1.30032 1.30862 1.31678 1.32310 1.33460 1.33910 1.34145 1.34640 1.35120 1.35682 1.36591 1.37913 1.38310 1.38678 1.39113 1.39427 1.39930 1.40175 1.40925 1.41730 1.42138 1.42743 1.43599 1.44491 1.45211 1.45622 1.45852 1.46138 1.47210 1.48338 1.48580 1.48829 1.49524 1.50800 1.51702 1.53078 1.53435 1.54417 1.55025 1.56318 1.56842 1.57164 1.58610 1.58867 1.59478 1.59573 1.60441 1.60552 1.61247 1.62855 1.63274 1.64742 1.65590 1.66028 1.67548 1.67709 1.68763 1.69009 1.70138 1.71177 1.72583 1.73761 1.74505 1.74678 1.77067 1.77613 1.77663 1.79216 1.79868 1.81155 1.81358 1.82244 1.83707 1.84285 1.85681 1.86584 1.89445 1.99749 2.00314 2.00638 2.01447 2.02934 2.04422 2.05979 2.12598 2.14805 2.16286 2.17871 2.18294 2.20946 2.22395 2.22796 2.23182 2.23963 2.25799 2.27087 2.28064 2.28343 2.29909 2.30790 2.31586 2.31962 2.32419 2.34120 2.34441 2.36523 2.38129 2.39325 2.40311 2.42115 2.43966 2.45919 2.47473 2.48977 2.50368 2.51165 2.52589 2.54070 2.54413 2.57853 2.61387 2.63697 2.65849 2.66803 2.67389 2.69169 2.70021 2.70814 2.71884 2.73038 2.73643 2.75108 2.75705 2.77186 2.77384 2.79504 2.81139 2.82094 2.84178 2.86284 2.87210 2.88870 2.89737 2.98600 3.04354 3.05541 3.06109 3.06350 3.07714 3.08566 3.09816 3.10111 3.10686 3.11355 3.12115 3.12404 3.13008 3.13329 3.13510 3.13829 3.14649 3.15669 3.16132 3.16499 3.16774 3.16944 3.17742 3.18580 3.18808 3.21313 3.21439 3.23001 3.23278 3.26573 3.27831 3.29138 3.29331 3.29693 3.30291 3.31461 3.32020 3.33019 3.33920 3.34444 3.34856 3.35010 3.35207 3.36483 3.53341 3.56056 3.65794 3.67155 3.67468 3.68339 3.69610 3.70051 3.71446 3.72556 3.74171 3.74336 3.75442 3.76881 3.77198 3.79517 3.81699 3.82151 3.82913 3.85161 3.85865 3.86328 3.87457 3.88122 3.89305 3.89624 3.90073 3.90567 3.91495 3.92045 3.92226 3.92857 3.93170 3.93707 3.94366 3.94579 3.95256 3.96977 3.98314 3.98641 4.08705 4.22312 4.24040 4.38309 4.64645 4.67626 4.96588 4.97703 4.98695 4.99249 4.99784 5.00827 5.01069 5.01890 5.02897 5.05039 5.05816 5.10530 5.18322 5.19437 5.27379 5.33704 5.36511 5.37152 5.37705 5.38827 5.40153 5.40293 5.42866 5.43467 5.45260 5.46398 5.47291 5.51431 5.52490 5.62001 5.63073 5.63360 5.64666 5.65063 5.66007 5.67229 5.67752 5.68435 5.68651 5.69910 5.71198 5.73640 5.78167 5.79405 5.80311 6.36717 6.37373 6.42421 6.43376 6.46829 6.49725 6.59877 6.63627 6.70384 14.59539 49.86254 49.86831 49.88279 49.89070 49.89696 49.90851 49.91381 49.92139 49.93069 49.93284 49.94456 49.95109 49.95325 49.95685 49.99200 66.85660 66.86113 66.87850 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 49 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 H 1.069437 -0.385747 -0.413846 -0.485024 -0.979732 0.405194 0.318384 -0.629777 0.266466 -0.612370 0.427402 0.386220 0.437083 -0.790308 0.401303 -0.676170 0.407971 -0.665225 0.360090 0.352664 -0.825567 0.418868 0.380543 -0.591523 0.346601 0.276323 -0.664195 0.392276 0.273354 -0.616676 0.321235 0.373624 -0.608286 0.281584 0.335050 -0.668627 0.322489 0.287875 -0.773309 0.306731 0.426073 -0.731035 0.300400 0.385912 -0.775315 0.422853 0.440781 0.312400 0.455546 -0.00000 -0.8301 0.7720 4.6893 4.8244 -97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690 22.0304 -24.8949 2.8646 -5.0734 17.1367 13.9690 41.0775 -13.2491 47.5485 -33.7082 -36.5455 5.0133 -20.8289 74.8392 22.2550 -31.9482 -2710.6305 -3848.9643 -1799.2771 78.4852 240.9051 -18.4815 125.0693 140.0641 184.0067 -1084.5070 -796.8505 -842.1082 49.5397 9.9404 -89.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8840517 RMSD=1.877e-09 Dipole=1.8698161,0.3000839,0.1278562 Quadrupole=3.0275709,-2.0816085,-0.9459624,-0.3250344,-14.9592636,19.0005955 PG=C01 [X(B1F3H30O15)] 0 -1.4711579701 -0.4508869543 -1.4674596131 0 -2.2494625918 0.6367597978 -1.8562306119 0 -2.2884575256 -1.573612003 -1.1962868331 0 -0.6098526456 -0.8366341414 -2.5919762743 0 -0.6430090274 -0.1003236727 -0.3283087761 0 0.7562690479 2.5941242394 0.3477727861 0 -1.4134615945 -0.4293690224 1.2788898944 0 1.1727154379 1.2359483544 -3.2966659871 0 0.590097194 0.4620283252 -3.2422255068 0 -0.3656805337 -2.9058156379 2.2960851748 0 -0.581105711 -3.3321045547 1.4025491172 0 0.5607665256 1.9938434537 -3.1273433157 0 -0.9400892906 -2.0412288252 2.3337855404 0 -0.1990557112 2.5572800278 0.1505904025 0 -0.3885479806 1.603810165 -0.0176201393 0 -1.6606496361 -0.7534014102 2.1721890024 0 -1.4218446884 -0.0472717563 2.8053912544 0 1.8342725292 0.607470075 2.925606714 0 0.9730441995 0.9330301858 3.2437776848 0 2.110554432 1.2008129398 2.2073066284 0 1.882593579 -1.3771017967 -0.5080899961 0 2.4447061092 -0.68785435 -0.9178358885 0 1.7399243285 -2.0735271347 -1.1738813178 0 -1.0280586164 -3.7553606938 -0.0625912315 0 -0.3548868844 -3.7994594688 -0.7630213083 0 -1.6688842401 -3.1044340847 -0.4014057177 0 -1.5881152292 3.3917752797 2.3042262332 0 -1.1331747349 3.1695606544 1.455958645 0 -2.5063906897 3.5745331282 2.0847961413 0 1.9567653734 -1.9869077408 2.1729751515 0 2.1125142302 -1.8472548299 1.21700589 0 1.9566533545 -1.0716759781 2.5493508185 0 -0.750748074 3.018571863 -2.5729945405 0 -1.5112426975 2.420753337 -2.6065738112 0 -0.5724109486 3.0939583021 -1.61667204 0 0.6839235666 -3.1671951844 -2.2777511113 0 0.8942013501 -3.7340138346 -3.0262311066 0 0.1253417392 -2.4373348722 -2.6123177856 0 -0.780433227 1.3396643036 3.7764329877 0 -0.9352437535 1.4353172087 4.7211971144 0 -1.1418554969 2.1531775773 3.3349231779 0 2.5426596015 2.2698446651 0.6771039136 0 3.1445398519 3.0059105589 0.8262153424 0 2.851639222 1.8077892508 -0.1371588845 0 3.0777030567 0.8663896061 -1.5952067793 0 2.3597107963 1.070034874 -2.2829299865 0 0.2177147482 -0.5639818034 -0.3412335536 0 3.9213805411 0.8878606055 -2.0579572626 0 0.6340107077 -2.5729195559 2.27919653 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4712,-.4509,-1.4675;-2.2495,.6368,-1.8562;-2.2885,-1.5736,-1.1963;-.6099,-.8366,-2.592;-.643,-.1003,-.3283;.7563,2.5941,.3478;-1.4135,-.4294,1.2789;1.1727,1.2359,-3.2967;.5901,.462,-3.2422;-.3657,-2.9058,2.2961;-.5811,-3.3321,1.4025;.5608,1.9938,-3.1273;-.9401,-2.0412,2.3338;-.1991,2.5573,.1506;-.3885,1.6038,-.0176;-1.6606,-.7534,2.1722;-1.4218,-.0473,2.8054;1.8343,.6075,2.9256;.973,.933,3.2438;2.1106,1.2008,2.2073;1.8826,-1.3771,-.5081;2.4447,-.6879,-.9178;1.7399,-2.0735,-1.1739;-1.0281,-3.7554,-.0626;-.3549,-3.7995,-.763;-1.6689,-3.1044,-.4014;-1.5881,3.3918,2.3042;-1.1332,3.1696,1.456;-2.5064,3.5745,2.0848;1.9568,-1.9869,2.173;2.1125,-1.8473,1.217;1.9567,-1.0717,2.5494;-.7507,3.0186,-2.573;-1.5112,2.4208,-2.6066;-.5724,3.094,-1.6167;.6839,-3.1672,-2.2778;.8942,-3.734,-3.0262;.1253,-2.4373,-2.6123;-.7804,1.3397,3.7764;-.9352,1.4353,4.7212;-1.1419,2.1532,3.3349;2.5427,2.2698,.6771;3.1445,3.0059,.8262;2.8516,1.8078,-.1372;3.0777,.8664,-1.5952;2.3597,1.07,-2.2829;.2177,-.564,-.3412;3.9214,.8879,-2.058;.634,-2.5729,2.2792; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF46/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF46 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2144.1788749500 49 49 49 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) -0.0595516911 0.000000 1.392794 0.000000 1.414929 2.307117 0.000000 1.468055 2.323905 2.304083 0.000000 1.451341 2.336350 2.373071 2.380639 0.000000 4.186716 4.209908 5.387440 4.720012 3.110485 0.000000 2.747040 3.415334 2.863810 3.974325 1.812445 3.836173 0.000000 3.630630 3.761008 4.927975 2.823072 3.727415 3.911522 5.513375 0.000000 2.869143 3.164587 4.076245 1.883939 3.213674 4.178700 5.024870 0.970237 0.000000 4.627421 5.774098 4.203392 5.313594 3.851641 5.941720 2.874947 7.127393 6.552005 0.000000 4.162999 5.399532 3.572295 4.710035 3.666621 6.166142 3.022248 6.784218 6.110736 1.013182 0.000000 3.586173 3.369687 4.957196 3.109433 3.697189 3.531995 5.402261 0.988715 1.536397 7.367397 7.084456 0.000000 4.154598 5.142209 3.807647 5.081657 3.307887 5.320562 1.983678 6.848782 6.300767 1.038690 1.631696 6.954014 0.000000 3.644914 3.452520 4.821198 4.382816 2.736658 0.976158 3.415833 3.938432 4.064977 5.871654 6.033093 3.411692 5.144099 0.000000 2.737857 2.789028 3.885219 3.554160 1.750814 1.557190 2.620153 3.650343 3.558018 5.068578 5.139768 3.274706 4.372598 0.986563 0.000000 3.657111 4.302024 3.523282 4.879382 2.777515 4.513969 0.981877 6.472545 5.988240 2.514992 2.899564 6.369230 1.484527 4.145326 3.459762 0.000000 4.292155 4.783677 4.369686 5.514889 3.229470 4.214385 1.573618 6.753777 6.393822 3.089684 3.669460 6.579836 2.104843 3.914955 3.429747 0.978055 0.000000 5.598663 6.288380 6.224470 6.205071 4.150405 3.428427 3.786091 6.288825 6.293749 4.192764 4.865594 6.338932 3.881101 3.954352 3.820499 3.825453 3.323468 0.000000 5.484989 6.040067 6.052671 6.300262 4.054534 3.345604 3.378213 6.550499 6.514348 4.174571 4.898661 6.471977 3.651627 3.685080 3.597304 3.305858 2.624627 0.974134 0.000000 5.390796 5.986672 6.215560 5.880895 3.962879 2.689474 3.992260 5.583412 5.705698 4.796251 5.332918 5.611527 4.453455 3.377038 3.370196 4.247607 3.793846 0.971773 1.562021 0.000000 3.609143 4.790304 4.232009 3.293475 2.835693 4.215655 3.867231 3.886916 3.539554 3.905778 3.679999 4.468891 4.060155 4.499609 3.779482 4.486365 4.864866 3.966249 4.498944 3.751132 0.000000 3.961342 4.966931 4.823374 3.486432 3.197924 3.901790 4.447232 3.313278 3.188196 4.811124 4.640235 3.952550 4.884824 4.319943 3.753591 5.138725 5.405828 4.101530 4.702349 3.666775 0.979247 0.000000 3.609737 4.870982 4.059344 3.010374 3.207319 5.006993 4.320091 3.972476 3.468313 4.143301 3.689064 4.663682 4.414436 5.192133 4.403424 4.950033 5.471481 4.899230 5.398445 4.721345 0.973982 1.575553 0.000000 3.617947 4.898948 2.762951 3.884797 3.684856 6.608191 3.606983 6.341594 5.524027 2.593034 1.589198 6.705999 2.947645 6.370410 5.397380 3.795547 4.704287 6.013032 6.075977 6.290229 3.785034 4.711808 3.424217 0.000000 3.599338 4.946167 2.980069 3.491191 3.735719 6.583802 4.080134 5.840227 5.019933 3.186981 2.226947 6.323828 3.608885 6.423948 5.454547 4.427070 5.286859 6.149750 6.341474 6.316959 3.307435 4.188529 2.745156 0.972475 0.000000 2.866510 4.055875 1.832791 3.326118 3.175286 6.238285 3.169323 5.941056 5.088507 3.002373 2.118808 6.196331 3.023709 5.875381 4.894294 3.485802 4.437434 6.092565 6.047170 6.294814 3.950703 4.798769 3.644100 0.974247 1.529842 0.000000 5.385661 5.033576 6.115484 6.542877 4.474173 3.155962 3.960172 6.606040 6.640117 6.415143 6.858400 6.006151 5.471594 2.695184 3.166505 4.147913 3.479347 4.455469 3.672563 4.299984 6.534304 6.579416 7.283036 7.549638 7.914715 7.037592 0.000000 4.665645 4.316454 5.555787 5.719199 3.757129 2.264774 3.614168 5.625249 5.689757 6.181024 6.525280 5.025774 5.287740 1.717979 2.275407 4.022542 3.500330 4.186874 3.554508 3.868109 5.798662 5.771983 6.531518 7.090245 7.355056 6.565044 0.987881 0.000000 5.467562 4.922217 6.108715 6.702794 4.774918 3.824055 4.227909 6.925672 6.903121 6.828045 7.202349 6.250794 5.835416 3.178010 3.576194 4.410661 3.848762 5.324639 4.519651 5.192855 7.106682 7.190070 7.781437 7.779722 8.192362 7.175738 0.961655 1.563701 0.000000 5.230945 6.388308 5.435500 5.533120 4.071173 5.075274 3.818867 6.396758 6.098317 2.500660 2.973870 6.774110 2.901823 5.421001 4.815855 3.821941 3.946789 2.704118 3.261957 3.191613 2.750541 3.388029 3.354992 4.127270 4.153210 4.584936 6.443108 6.054008 7.131421 0.000000 4.690299 5.885742 5.026670 4.789674 3.610080 4.724491 3.800886 5.546404 5.247408 2.902828 3.081362 6.002943 3.256257 5.087291 4.437281 4.042976 4.272540 3.003733 3.624387 3.204905 1.802738 2.451961 2.430301 3.891200 3.717483 4.301015 6.505701 5.979969 7.175174 0.978590 0.000000 5.316957 6.326082 5.683547 5.751125 3.997836 4.441392 3.658456 6.333688 6.145086 2.970092 3.586769 6.600816 3.062290 4.854941 4.387201 3.650812 3.539662 1.725131 2.338496 2.303234 3.073551 3.522343 3.861753 4.788832 4.873995 5.097410 5.705074 5.360096 6.459244 0.989600 1.549503 0.000000 3.711919 2.903950 5.034682 3.857826 3.844181 3.313931 5.211957 2.720507 2.963385 7.678189 7.494319 1.754264 7.050810 2.816926 2.943243 6.129639 6.227102 6.536846 6.415277 5.860254 5.524515 5.166050 5.838702 7.229467 7.065286 6.561248 4.962635 4.049878 5.008631 7.410107 6.799900 7.092149 0.000000 3.089580 2.071380 4.306730 3.379836 3.507157 3.728248 4.819708 3.013905 2.942157 7.329442 7.073443 2.178687 6.681516 3.056539 2.937775 5.738829 5.948824 6.714573 6.527757 6.146472 5.508672 5.307053 5.728983 6.696992 6.589908 5.951077 5.006471 4.148231 4.932594 7.368761 6.779917 7.127898 0.967919 0.000000 3.660046 2.984580 4.990767 4.049960 3.445040 2.423689 4.637400 3.052875 3.304679 7.165870 7.100004 2.185514 6.489334 1.884313 2.193471 5.508349 5.490310 5.710258 5.539135 5.040349 5.219806 4.888095 5.678544 7.038178 6.949478 6.410865 4.061255 3.124297 4.203819 6.824468 6.297153 6.411273 0.975725 1.521353 0.000000 3.560798 4.822085 3.541768 2.684047 3.868692 6.331778 4.954232 4.545853 3.756365 4.699996 3.895139 5.231949 5.017120 6.280614 5.387103 5.579013 6.325071 6.530416 6.883511 6.421099 2.788000 3.331194 1.878770 2.860726 1.942496 3.010036 8.317257 7.576075 8.640650 4.777255 3.999555 5.414052 6.356820 6.012657 6.420081 0.000000 4.336314 5.509554 4.259736 3.293261 4.779697 7.172744 5.897462 4.985101 4.212589 5.531751 4.685313 5.738445 5.912692 7.132165 6.260156 6.514206 7.277634 7.426748 7.816683 7.295337 3.587895 4.016028 2.627482 3.532520 2.585851 3.722296 9.238644 8.477005 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6.883940 3.177376 3.702507 3.741037 5.154491 5.687131 4.400568 7.466322 7.416137 6.561351 8.531711 9.491654 8.360784 0.962130 0.000000 5.472885 5.520362 5.977919 6.659590 4.329709 3.566564 3.312188 7.083539 7.008461 5.222552 5.842673 6.684699 4.316947 3.345466 3.479773 3.173216 2.280521 3.378474 2.443331 3.571651 6.031494 6.246667 6.819018 6.816662 7.269550 6.471506 1.672007 2.136263 2.333458 5.300177 5.574940 4.540657 5.983758 5.958979 5.072241 7.946191 8.903305 7.618941 0.993660 1.574728 0.000000 5.302100 5.661200 6.451468 5.502311 4.095978 1.845212 4.826883 4.328572 4.737282 6.153617 6.454922 4.298592 5.784418 2.806571 3.085161 5.389166 5.061218 2.884626 3.292200 1.916002 3.891091 3.361757 4.789093 7.042746 6.877949 6.912536 4.579253 3.863659 5.401548 4.549818 4.174569 3.874851 4.687245 5.219141 3.955280 6.461228 7.244199 6.230671 4.638321 5.398790 4.544586 0.000000 6.206050 6.473303 7.387828 6.367468 5.032608 2.470286 5.725508 4.900919 5.435874 7.030695 7.374485 4.830196 6.665627 3.440548 3.893668 6.247713 5.838744 3.446268 3.854456 2.496981 4.752229 4.144319 5.636845 7.994707 7.815672 7.874796 4.973071 4.326916 5.817248 5.305922 4.977048 4.583337 5.169918 5.814014 4.448727 7.334608 8.082818 7.111117 5.185130 5.855107 5.039241 0.962438 0.000000 5.055482 5.508880 6.243094 5.000103 3.986226 2.289991 5.020075 3.623296 4.070268 6.204022 6.369690 3.771461 5.941188 3.154564 3.248801 5.679220 5.510219 3.443303 3.965483 2.532616 3.349652 2.646373 4.168371 6.782791 6.489588 6.680935 5.308558 4.502354 6.063576 4.531804 3.967293 4.038521 4.514032 5.050591 3.945543 5.833661 6.549037 5.619625 5.359785 6.171130 5.303079 0.985894 1.565048 0.000000 4.737475 5.338498 5.908335 4.182333 4.047624 3.485584 5.487256 2.580797 3.010708 6.420948 6.324617 3.154927 6.327233 4.079714 3.879106 6.266497 6.359715 4.695840 5.277291 3.937807 2.764663 1.809749 3.257342 6.369204 5.851953 6.302594 6.584300 5.687328 7.215162 4.857675 4.025419 4.710648 4.499444 4.949478 4.276196 4.739816 5.289539 4.545937 6.630514 7.504957 6.615639 2.723849 3.231919 1.750212 0.000000 4.201637 4.649116 5.456659 3.542485 3.769166 3.437218 5.401074 1.569760 2.102725 6.648498 6.450581 2.191496 6.471685 3.831606 3.601315 6.271866 6.437356 5.255369 5.699659 4.499045 3.060421 2.227303 3.390591 6.300105 5.778507 6.098844 6.482115 5.530601 7.002034 5.418704 4.563029 5.300973 3.681832 4.112599 3.624569 4.556579 5.077312 4.171636 6.830013 7.749061 6.707789 3.199190 3.745712 2.321768 1.014863 0.000000 2.033093 3.134320 2.833967 2.413514 0.977748 3.276950 2.302967 3.589757 3.099535 3.574911 3.367699 3.797705 3.267797 3.187140 2.274116 3.143473 3.585581 3.828551 3.957761 3.632134 1.860330 2.303759 2.299816 3.437222 3.312717 3.164929 5.089940 4.358227 5.516673 3.371982 2.768603 3.411325 4.330516 4.126706 3.953678 3.277830 4.209032 2.945472 4.644927 5.563696 4.769226 3.804333 4.761657 3.550282 3.434814 3.320895 0.000000 5.587522 6.179243 6.735237 4.877615 4.980145 4.326292 6.428856 3.034918 3.561078 7.192257 7.074998 3.696013 7.176410 4.964135 4.821934 7.193535 7.285375 5.410226 6.066558 4.644298 3.418888 2.441991 3.782877 7.073750 6.475669 7.066374 7.460079 6.565233 8.105360 5.479489 4.634462 5.378404 5.160812 5.671343 5.025511 5.193545 5.609197 5.076825 7.506750 8.357239 7.504702 3.360255 3.661703 2.383292 0.962492 1.588273 4.332681 0.000000 4.792931 5.976472 4.649561 5.318854 3.813606 5.517580 3.128508 6.774062 6.300709 1.053797 1.679697 7.077525 1.662368 5.616397 4.875045 2.930454 3.298836 3.460253 3.651992 4.052950 3.279925 4.129541 3.660080 3.105577 3.425990 3.573718 6.365222 6.064383 6.905873 1.450646 1.959799 2.018935 7.531673 7.308189 6.981887 4.595805 5.437224 4.919760 4.421615 4.948928 5.157931 5.446284 6.287866 5.472409 5.728131 6.087870 3.328031 6.449396 0.000000 BF3H30O15 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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4442,.4219,-1.5201;1.1135,1.4596,-2.3883;1.9266,-.6947,-2.243;2.5526,.8622,-.6641;.3063,.0742,-.689;-1.8944,1.9082,.5228;-.7559,-1.2177,-1.3873;1.8182,3.0678,.9377;2.2566,2.3768,.4165;-.0913,-3.7157,-.1288;.8828,-3.5297,-.3366;1.239,3.5193,.2757;-.6311,-3.0972,-.7651;-1.693,1.9251,-.4322;-.9779,1.2565,-.5543;-1.265,-2.0338,-1.5844;-2.2017,-1.8388,-1.3815;-2.7689,-1.1432,1.8184;-3.1991,-1.1435,.9445;-2.5626,-.2172,2.0293;1.1635,-.6357,1.9192;1.0595,.2015,2.4164;2.118,-.796,1.8105;2.3152,-3.0132,-.7914;2.8838,-2.573,-.1367;2.2059,-2.3414,-1.4885;-3.8798,1.1776,-1.819;-3.0808,1.5493,-1.3727;-3.7945,1.3848,-2.7542;-.603,-2.735,2.1139;.0697,-2.0342,2.2319;-1.4563,-2.2372,2.0557;.2082,3.8958,-1.0929;.6142,3.384,-1.8071;-.6026,3.3908,-.894;3.6827,-1.0761,.809;4.6165,-1.0566,1.0401;3.5203,-.338,.1881;-3.8285,-1.2776,-.8189;-4.6347,-1.7851,-.954;-3.961,-.3934,-1.2525;-2.0016,1.5888,2.337;-2.5795,2.1281,2.886;-1.0811,1.7387,2.6568;.6436,1.8917,2.9119;1.0843,2.4141,2.1617;.5772,-.2196,.2034;.9794,2.2532,3.7383;-.3024,-3.3651,.8423; 0.2206085 0.2085563 0.1726027 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= 598 RedAO= T EigKep= 6.76D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88405169123 -1471.88405169 1 1.467284439599e+03 -7.775292685836e+03 2.692004871287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT31199.700S Fri Jul 19 04:00:56 2024 -24.65817 -24.64141 -24.63883 -19.17572 -19.17194 -19.16460 -19.16036 -19.15284 -19.15025 -19.14182 -19.13892 -19.13572 -19.13443 -19.13088 -19.12747 -19.12523 -19.12298 -19.11728 -6.85898 -1.20110 -1.16075 -1.15430 -1.08404 -1.06189 -1.05868 -1.04750 -1.04604 -1.03834 -1.03268 -1.03068 -1.02736 -1.02217 -1.01829 -1.01580 -1.00691 -1.00636 -1.00125 -0.59381 -0.58360 -0.58311 -0.57856 -0.57603 -0.57169 -0.57043 -0.56234 -0.55493 -0.55258 -0.55020 -0.54920 -0.54321 -0.54164 -0.54072 -0.52554 -0.52405 -0.50459 -0.49959 -0.46778 -0.46102 -0.45869 -0.45050 -0.44606 -0.44192 -0.43266 -0.42686 -0.42330 -0.41731 -0.41061 -0.40696 -0.40349 -0.40111 -0.39697 -0.39568 -0.38552 -0.38239 -0.37784 -0.37046 -0.36580 -0.36433 -0.36182 -0.35626 -0.35028 -0.34793 -0.34102 -0.33902 -0.33633 -0.33401 -0.33323 -0.32926 -0.32536 -0.31847 -0.31057 -0.02723 -0.00938 0.00114 0.02170 0.02560 0.03425 0.04052 0.04894 0.06420 0.07044 0.07349 0.07680 0.07817 0.09080 0.09710 0.09895 0.10514 0.11025 0.11451 0.11914 0.12669 0.13115 0.13466 0.13533 0.14311 0.14360 0.14934 0.15229 0.15528 0.15742 0.16339 0.16648 0.17181 0.17317 0.17937 0.17945 0.18387 0.18665 0.18986 0.19658 0.19888 0.19946 0.20369 0.21030 0.21421 0.21646 0.21984 0.22350 0.22568 0.22776 0.23177 0.23348 0.23789 0.24088 0.24368 0.24533 0.24967 0.25060 0.25523 0.25705 0.26191 0.26415 0.26709 0.26939 0.27405 0.27534 0.27687 0.27948 0.28346 0.28886 0.29008 0.29335 0.29697 0.30373 0.30450 0.30714 0.31321 0.31938 0.32103 0.33521 0.34033 0.34467 0.34832 0.35264 0.35722 0.36204 0.37293 0.37911 0.38508 0.39052 0.39792 0.40353 0.41036 0.41865 0.42605 0.43115 0.43705 0.44475 0.44975 0.46191 0.47350 0.48108 0.48593 0.49075 0.49425 0.50107 0.50904 0.51506 0.52041 0.52428 0.53061 0.54044 0.54587 0.55178 0.55605 0.56119 0.56409 0.56576 0.57543 0.58313 0.58636 0.59828 0.60000 0.60667 0.61124 0.61344 0.62364 0.62545 0.62749 0.63280 0.64032 0.65132 0.65383 0.66109 0.67362 0.68314 0.69002 0.69369 0.70219 0.71234 0.72252 0.75175 0.77155 0.83183 0.93117 0.93479 0.94065 0.95132 0.96259 0.96529 0.97061 0.97839 0.98155 0.98786 0.99076 0.99204 0.99592 1.00644 1.01110 1.01550 1.02460 1.02692 1.03106 1.03720 1.04741 1.05092 1.05307 1.05715 1.06014 1.06245 1.07444 1.08003 1.08320 1.08583 1.08839 1.09471 1.09575 1.10167 1.10567 1.11032 1.11766 1.12520 1.13504 1.14432 1.15121 1.16441 1.16725 1.18332 1.19211 1.21228 1.22090 1.24872 1.25604 1.26235 1.26585 1.27554 1.28220 1.28615 1.29158 1.29776 1.30032 1.30862 1.31678 1.32310 1.33460 1.33910 1.34145 1.34640 1.35120 1.35682 1.36591 1.37913 1.38310 1.38678 1.39113 1.39427 1.39930 1.40175 1.40925 1.41730 1.42138 1.42743 1.43599 1.44491 1.45211 1.45622 1.45852 1.46138 1.47210 1.48338 1.48580 1.48829 1.49524 1.50800 1.51702 1.53078 1.53435 1.54417 1.55025 1.56318 1.56842 1.57164 1.58610 1.58867 1.59478 1.59573 1.60441 1.60552 1.61247 1.62855 1.63274 1.64742 1.65590 1.66028 1.67548 1.67709 1.68763 1.69009 1.70138 1.71177 1.72583 1.73761 1.74505 1.74678 1.77067 1.77613 1.77663 1.79216 1.79868 1.81155 1.81358 1.82244 1.83707 1.84285 1.85681 1.86584 1.89445 1.99749 2.00314 2.00638 2.01447 2.02934 2.04422 2.05979 2.12598 2.14805 2.16286 2.17871 2.18294 2.20946 2.22395 2.22796 2.23182 2.23963 2.25799 2.27087 2.28064 2.28343 2.29909 2.30790 2.31586 2.31962 2.32419 2.34120 2.34441 2.36523 2.38129 2.39325 2.40311 2.42115 2.43966 2.45919 2.47473 2.48977 2.50368 2.51165 2.52589 2.54070 2.54413 2.57853 2.61387 2.63697 2.65849 2.66803 2.67389 2.69169 2.70021 2.70814 2.71884 2.73038 2.73643 2.75108 2.75705 2.77186 2.77384 2.79504 2.81139 2.82094 2.84178 2.86284 2.87210 2.88870 2.89737 2.98600 3.04354 3.05541 3.06109 3.06350 3.07714 3.08566 3.09816 3.10111 3.10686 3.11355 3.12115 3.12404 3.13008 3.13329 3.13510 3.13829 3.14649 3.15669 3.16132 3.16499 3.16774 3.16944 3.17742 3.18580 3.18808 3.21313 3.21439 3.23001 3.23278 3.26573 3.27831 3.29138 3.29331 3.29693 3.30291 3.31461 3.32020 3.33019 3.33920 3.34444 3.34856 3.35010 3.35207 3.36483 3.53341 3.56056 3.65794 3.67155 3.67468 3.68339 3.69610 3.70051 3.71446 3.72556 3.74171 3.74336 3.75442 3.76881 3.77198 3.79517 3.81699 3.82151 3.82913 3.85161 3.85865 3.86328 3.87457 3.88122 3.89305 3.89624 3.90073 3.90567 3.91495 3.92045 3.92226 3.92857 3.93170 3.93707 3.94366 3.94579 3.95256 3.96977 3.98314 3.98641 4.08705 4.22312 4.24040 4.38309 4.64645 4.67626 4.96588 4.97703 4.98695 4.99249 4.99784 5.00827 5.01069 5.01890 5.02897 5.05039 5.05816 5.10530 5.18322 5.19437 5.27379 5.33704 5.36511 5.37152 5.37705 5.38827 5.40153 5.40293 5.42866 5.43467 5.45260 5.46398 5.47291 5.51431 5.52490 5.62001 5.63073 5.63360 5.64666 5.65063 5.66007 5.67229 5.67752 5.68435 5.68651 5.69910 5.71198 5.73640 5.78167 5.79405 5.80311 6.36717 6.37373 6.42421 6.43376 6.46829 6.49725 6.59877 6.63627 6.70384 14.59539 49.86254 49.86831 49.88279 49.89070 49.89696 49.90851 49.91381 49.92139 49.93069 49.93284 49.94456 49.95109 49.95325 49.95685 49.99200 66.85660 66.86113 66.87850 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 49 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 H 1.069437 -0.385747 -0.413846 -0.485024 -0.979732 0.405194 0.318384 -0.629777 0.266466 -0.612370 0.427402 0.386220 0.437083 -0.790308 0.401303 -0.676170 0.407971 -0.665225 0.360090 0.352664 -0.825567 0.418868 0.380543 -0.591523 0.346601 0.276323 -0.664195 0.392276 0.273354 -0.616676 0.321235 0.373624 -0.608286 0.281584 0.335050 -0.668627 0.322489 0.287875 -0.773309 0.306731 0.426073 -0.731035 0.300400 0.385912 -0.775315 0.422853 0.440781 0.312400 0.455546 -0.00000 -0.8301 0.7720 4.6893 4.8244 -97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690 22.0304 -24.8949 2.8646 -5.0734 17.1367 13.9690 41.0775 -13.2491 47.5485 -33.7082 -36.5455 5.0133 -20.8289 74.8392 22.2550 -31.9482 -2710.6305 -3848.9643 -1799.2771 78.4852 240.9051 -18.4815 125.0693 140.0641 184.0067 -1084.5070 -796.8505 -842.1082 49.5397 9.9404 -89.1545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8840517 RMSD=1.877e-09 Dipole=1.8698161,0.3000839,0.1278562 Quadrupole=3.0275709,-2.0816085,-0.9459624,-0.3250344,-14.9592636,19.0005955 PG=C01 [X(B1F3H30O15)] 0 -1.4711579701 -0.4508869543 -1.4674596131 0 -2.2494625918 0.6367597978 -1.8562306119 0 -2.2884575256 -1.573612003 -1.1962868331 0 -0.6098526456 -0.8366341414 -2.5919762743 0 -0.6430090274 -0.1003236727 -0.3283087761 0 0.7562690479 2.5941242394 0.3477727861 0 -1.4134615945 -0.4293690224 1.2788898944 0 1.1727154379 1.2359483544 -3.2966659871 0 0.590097194 0.4620283252 -3.2422255068 0 -0.3656805337 -2.9058156379 2.2960851748 0 -0.581105711 -3.3321045547 1.4025491172 0 0.5607665256 1.9938434537 -3.1273433157 0 -0.9400892906 -2.0412288252 2.3337855404 0 -0.1990557112 2.5572800278 0.1505904025 0 -0.3885479806 1.603810165 -0.0176201393 0 -1.6606496361 -0.7534014102 2.1721890024 0 -1.4218446884 -0.0472717563 2.8053912544 0 1.8342725292 0.607470075 2.925606714 0 0.9730441995 0.9330301858 3.2437776848 0 2.110554432 1.2008129398 2.2073066284 0 1.882593579 -1.3771017967 -0.5080899961 0 2.4447061092 -0.68785435 -0.9178358885 0 1.7399243285 -2.0735271347 -1.1738813178 0 -1.0280586164 -3.7553606938 -0.0625912315 0 -0.3548868844 -3.7994594688 -0.7630213083 0 -1.6688842401 -3.1044340847 -0.4014057177 0 -1.5881152292 3.3917752797 2.3042262332 0 -1.1331747349 3.1695606544 1.455958645 0 -2.5063906897 3.5745331282 2.0847961413 0 1.9567653734 -1.9869077408 2.1729751515 0 2.1125142302 -1.8472548299 1.21700589 0 1.9566533545 -1.0716759781 2.5493508185 0 -0.750748074 3.018571863 -2.5729945405 0 -1.5112426975 2.420753337 -2.6065738112 0 -0.5724109486 3.0939583021 -1.61667204 0 0.6839235666 -3.1671951844 -2.2777511113 0 0.8942013501 -3.7340138346 -3.0262311066 0 0.1253417392 -2.4373348722 -2.6123177856 0 -0.780433227 1.3396643036 3.7764329877 0 -0.9352437535 1.4353172087 4.7211971144 0 -1.1418554969 2.1531775773 3.3349231779 0 2.5426596015 2.2698446651 0.6771039136 0 3.1445398519 3.0059105589 0.8262153424 0 2.851639222 1.8077892508 -0.1371588845 0 3.0777030567 0.8663896061 -1.5952067793 0 2.3597107963 1.070034874 -2.2829299865 0 0.2177147482 -0.5639818034 -0.3412335536 0 3.9213805411 0.8878606055 -2.0579572626 0 0.6340107077 -2.5729195559 2.27919653 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4712,-.4509,-1.4675;-2.2495,.6368,-1.8562;-2.2885,-1.5736,-1.1963;-.6099,-.8366,-2.592;-.643,-.1003,-.3283;.7563,2.5941,.3478;-1.4135,-.4294,1.2789;1.1727,1.2359,-3.2967;.5901,.462,-3.2422;-.3657,-2.9058,2.2961;-.5811,-3.3321,1.4025;.5608,1.9938,-3.1273;-.9401,-2.0412,2.3338;-.1991,2.5573,.1506;-.3885,1.6038,-.0176;-1.6606,-.7534,2.1722;-1.4218,-.0473,2.8054;1.8343,.6075,2.9256;.973,.933,3.2438;2.1106,1.2008,2.2073;1.8826,-1.3771,-.5081;2.4447,-.6879,-.9178;1.7399,-2.0735,-1.1739;-1.0281,-3.7554,-.0626;-.3549,-3.7995,-.763;-1.6689,-3.1044,-.4014;-1.5881,3.3918,2.3042;-1.1332,3.1696,1.456;-2.5064,3.5745,2.0848;1.9568,-1.9869,2.173;2.1125,-1.8473,1.217;1.9567,-1.0717,2.5494;-.7507,3.0186,-2.573;-1.5112,2.4208,-2.6066;-.5724,3.094,-1.6167;.6839,-3.1672,-2.2778;.8942,-3.734,-3.0262;.1253,-2.4373,-2.6123;-.7804,1.3397,3.7764;-.9352,1.4353,4.7212;-1.1419,2.1532,3.3349;2.5427,2.2698,.6771;3.1445,3.0059,.8262;2.8516,1.8078,-.1372;3.0777,.8664,-1.5952;2.3597,1.07,-2.2829;.2177,-.564,-.3412;3.9214,.8879,-2.058;.634,-2.5729,2.2792; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF46/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF46 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2144.1788749500 49 49 49 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) -0.0595516911 0.000000 1.392794 0.000000 1.414929 2.307117 0.000000 1.468055 2.323905 2.304083 0.000000 1.451341 2.336350 2.373071 2.380639 0.000000 4.186716 4.209908 5.387440 4.720012 3.110485 0.000000 2.747040 3.415334 2.863810 3.974325 1.812445 3.836173 0.000000 3.630630 3.761008 4.927975 2.823072 3.727415 3.911522 5.513375 0.000000 2.869143 3.164587 4.076245 1.883939 3.213674 4.178700 5.024870 0.970237 0.000000 4.627421 5.774098 4.203392 5.313594 3.851641 5.941720 2.874947 7.127393 6.552005 0.000000 4.162999 5.399532 3.572295 4.710035 3.666621 6.166142 3.022248 6.784218 6.110736 1.013182 0.000000 3.586173 3.369687 4.957196 3.109433 3.697189 3.531995 5.402261 0.988715 1.536397 7.367397 7.084456 0.000000 4.154598 5.142209 3.807647 5.081657 3.307887 5.320562 1.983678 6.848782 6.300767 1.038690 1.631696 6.954014 0.000000 3.644914 3.452520 4.821198 4.382816 2.736658 0.976158 3.415833 3.938432 4.064977 5.871654 6.033093 3.411692 5.144099 0.000000 2.737857 2.789028 3.885219 3.554160 1.750814 1.557190 2.620153 3.650343 3.558018 5.068578 5.139768 3.274706 4.372598 0.986563 0.000000 3.657111 4.302024 3.523282 4.879382 2.777515 4.513969 0.981877 6.472545 5.988240 2.514992 2.899564 6.369230 1.484527 4.145326 3.459762 0.000000 4.292155 4.783677 4.369686 5.514889 3.229470 4.214385 1.573618 6.753777 6.393822 3.089684 3.669460 6.579836 2.104843 3.914955 3.429747 0.978055 0.000000 5.598663 6.288380 6.224470 6.205071 4.150405 3.428427 3.786091 6.288825 6.293749 4.192764 4.865594 6.338932 3.881101 3.954352 3.820499 3.825453 3.323468 0.000000 5.484989 6.040067 6.052671 6.300262 4.054534 3.345604 3.378213 6.550499 6.514348 4.174571 4.898661 6.471977 3.651627 3.685080 3.597304 3.305858 2.624627 0.974134 0.000000 5.390796 5.986672 6.215560 5.880895 3.962879 2.689474 3.992260 5.583412 5.705698 4.796251 5.332918 5.611527 4.453455 3.377038 3.370196 4.247607 3.793846 0.971773 1.562021 0.000000 3.609143 4.790304 4.232009 3.293475 2.835693 4.215655 3.867231 3.886916 3.539554 3.905778 3.679999 4.468891 4.060155 4.499609 3.779482 4.486365 4.864866 3.966249 4.498944 3.751132 0.000000 3.961342 4.966931 4.823374 3.486432 3.197924 3.901790 4.447232 3.313278 3.188196 4.811124 4.640235 3.952550 4.884824 4.319943 3.753591 5.138725 5.405828 4.101530 4.702349 3.666775 0.979247 0.000000 3.609737 4.870982 4.059344 3.010374 3.207319 5.006993 4.320091 3.972476 3.468313 4.143301 3.689064 4.663682 4.414436 5.192133 4.403424 4.950033 5.471481 4.899230 5.398445 4.721345 0.973982 1.575553 0.000000 3.617947 4.898948 2.762951 3.884797 3.684856 6.608191 3.606983 6.341594 5.524027 2.593034 1.589198 6.705999 2.947645 6.370410 5.397380 3.795547 4.704287 6.013032 6.075977 6.290229 3.785034 4.711808 3.424217 0.000000 3.599338 4.946167 2.980069 3.491191 3.735719 6.583802 4.080134 5.840227 5.019933 3.186981 2.226947 6.323828 3.608885 6.423948 5.454547 4.427070 5.286859 6.149750 6.341474 6.316959 3.307435 4.188529 2.745156 0.972475 0.000000 2.866510 4.055875 1.832791 3.326118 3.175286 6.238285 3.169323 5.941056 5.088507 3.002373 2.118808 6.196331 3.023709 5.875381 4.894294 3.485802 4.437434 6.092565 6.047170 6.294814 3.950703 4.798769 3.644100 0.974247 1.529842 0.000000 5.385661 5.033576 6.115484 6.542877 4.474173 3.155962 3.960172 6.606040 6.640117 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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;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4442,.4219,-1.5201;1.1135,1.4596,-2.3883;1.9266,-.6947,-2.243;2.5526,.8622,-.6641;.3063,.0742,-.689;-1.8944,1.9082,.5228;-.7559,-1.2177,-1.3873;1.8182,3.0678,.9377;2.2566,2.3768,.4165;-.0913,-3.7157,-.1288;.8828,-3.5297,-.3366;1.239,3.5193,.2757;-.6311,-3.0972,-.7651;-1.693,1.9251,-.4322;-.9779,1.2565,-.5543;-1.265,-2.0338,-1.5844;-2.2017,-1.8388,-1.3815;-2.7689,-1.1432,1.8184;-3.1991,-1.1435,.9445;-2.5626,-.2172,2.0293;1.1635,-.6357,1.9192;1.0595,.2015,2.4164;2.118,-.796,1.8105;2.3152,-3.0132,-.7914;2.8838,-2.573,-.1367;2.2059,-2.3414,-1.4885;-3.8798,1.1776,-1.819;-3.0808,1.5493,-1.3727;-3.7945,1.3848,-2.7542;-.603,-2.735,2.1139;.0697,-2.0342,2.2319;-1.4563,-2.2372,2.0557;.2082,3.8958,-1.0929;.6142,3.384,-1.8071;-.6026,3.3908,-.894;3.6827,-1.0761,.809;4.6165,-1.0566,1.0401;3.5203,-.338,.1881;-3.8285,-1.2776,-.8189;-4.6347,-1.7851,-.954;-3.961,-.3934,-1.2525;-2.0016,1.5888,2.337;-2.5795,2.1281,2.886;-1.0811,1.7387,2.6568;.6436,1.8917,2.9119;1.0843,2.4141,2.1617;.5772,-.2196,.2034;.9794,2.2532,3.7383;-.3024,-3.3651,.8423; 0.2206085 0.2085563 0.1726027 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= 1011 RedAO= T EigKep= 2.11D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 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= 1114 1114 1114 1114 1114 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89607045794 -1471.94943867944 -0.053368221500 -1471.94970985724 -0.000271177798 -1471.95005726344 -0.000347406205 -1471.95008105936 -0.000023795920 -1471.95008254820 -0.000001488836 -1471.95008268494 -0.000000136736 -1471.95008270368 -0.000000018747 -1471.95008270389 -0.000000000206 -1471.95008270412 -0.000000000227 -1471.95008270 10 1.467091552538e+03 -7.775711945376e+03 2.692550986875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 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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0.64298 0.64813 0.65311 0.65927 0.66357 0.66600 0.67325 0.68033 0.68841 0.69387 0.69580 0.70024 0.70863 0.71675 0.72686 0.72948 0.73578 0.73759 0.74241 0.75181 0.75794 0.76619 0.77015 0.77430 0.77818 0.77836 0.79016 0.79519 0.79775 0.80155 0.81040 0.81465 0.82418 0.82829 0.83107 0.83729 0.83947 0.84450 0.84728 0.84860 0.85642 0.86254 0.86623 0.87102 0.87391 0.88312 0.88671 0.89424 0.89970 0.90734 0.90924 0.91344 0.91713 0.92123 0.92659 0.92913 0.93350 0.93670 0.94241 0.95005 0.95249 0.95361 0.95969 0.96504 0.97024 0.97410 0.97926 0.98207 0.98935 0.99183 0.99405 0.99832 1.00564 1.00978 1.01400 1.01573 1.02152 1.02796 1.03158 1.03335 1.03624 1.04116 1.04695 1.05018 1.05670 1.06300 1.06418 1.06904 1.07261 1.07549 1.07916 1.08563 1.08773 1.09275 1.09858 1.10259 1.10682 1.11280 1.11544 1.11777 1.11977 1.12925 1.13301 1.13730 1.13952 1.14220 1.14807 1.15198 1.15477 1.15718 1.16469 1.17185 1.17243 1.18511 1.19104 1.19467 1.20460 1.20497 1.21035 1.21418 1.21671 1.21993 1.22045 1.23382 1.24443 1.24810 1.25588 1.25871 1.26443 1.27231 1.27393 1.28077 1.28338 1.29193 1.29642 1.30303 1.30378 1.30795 1.30945 1.31621 1.32181 1.32585 1.33015 1.33531 1.34208 1.34499 1.35123 1.35951 1.36256 1.37255 1.38177 1.38830 1.39082 1.39485 1.40217 1.41103 1.41732 1.41902 1.42669 1.43914 1.44870 1.45225 1.45810 1.46489 1.47230 1.47501 1.47898 1.48248 1.48654 1.48840 1.49880 1.50145 1.50386 1.51658 1.52262 1.53135 1.53446 1.54056 1.54470 1.55089 1.55900 1.55953 1.56996 1.57272 1.58459 1.58941 1.59843 1.60358 1.60701 1.61500 1.62314 1.63136 1.63283 1.64096 1.64862 1.65370 1.66160 1.67509 1.67794 1.69071 1.69645 1.70206 1.71560 1.72069 1.72343 1.74207 1.75176 1.76051 1.76673 1.77706 1.78288 1.78674 1.80216 1.81246 1.81736 1.82304 1.84139 1.84788 1.85613 1.87088 1.88822 1.89717 1.91210 1.92366 1.93092 1.95639 1.96630 1.98118 1.99720 2.00390 2.01405 2.02987 2.03663 2.05246 2.06295 2.07374 2.08459 2.09333 2.09762 2.11507 2.13421 2.14296 2.15089 2.16622 2.17857 2.20058 2.21126 2.21785 2.22426 2.23740 2.24442 2.25118 2.25644 2.26905 2.27811 2.28266 2.29911 2.31984 2.32184 2.32578 2.34839 2.35150 2.36685 2.40300 2.42055 2.45843 2.55599 2.56419 2.60618 2.69056 2.70643 2.71548 2.72899 2.73233 2.74986 2.75509 2.75850 2.78533 2.78602 2.79385 2.80043 2.81627 2.82363 2.82504 2.83532 2.84151 2.84947 2.86221 2.86633 2.87164 2.88666 2.89746 2.92414 2.93292 2.95086 2.96517 2.97321 2.98325 3.00192 3.02361 3.05347 3.08165 3.11878 3.13157 3.15830 3.16164 3.16742 3.17961 3.18912 3.19301 3.19841 3.20388 3.21445 3.23045 3.24314 3.24592 3.24836 3.26112 3.26874 3.28133 3.28454 3.29572 3.30503 3.31416 3.31862 3.32091 3.32656 3.33951 3.34057 3.34600 3.35488 3.36350 3.36872 3.37589 3.38843 3.39092 3.39414 3.40075 3.40955 3.41162 3.42480 3.43111 3.43452 3.44092 3.44580 3.44824 3.45595 3.46149 3.46501 3.46834 3.47376 3.47813 3.48570 3.48841 3.49522 3.49929 3.50674 3.50807 3.51897 3.52255 3.52563 3.53219 3.53490 3.53842 3.54709 3.55132 3.56635 3.58286 3.59146 3.59742 3.60161 3.62123 3.62858 3.64156 3.64822 3.66538 3.69970 3.71069 3.75080 3.78102 3.79549 3.80291 3.83178 3.84696 3.87985 3.90226 3.90598 3.91669 3.93403 3.94572 3.95922 3.97474 3.97984 3.99668 3.99831 4.00613 4.01620 4.02007 4.03417 4.05763 4.08339 4.09459 4.10012 4.10397 4.12347 4.12669 4.13168 4.14418 4.14647 4.15761 4.16498 4.17849 4.18644 4.19766 4.21060 4.22144 4.22307 4.23640 4.23890 4.25706 4.26441 4.27263 4.28330 4.29396 4.30894 4.31628 4.32860 4.32899 4.34204 4.34580 4.35951 4.36383 4.37349 4.38801 4.39777 4.40905 4.41349 4.42541 4.43606 4.46096 4.47217 4.61384 4.61615 4.61995 4.63364 4.63693 4.64288 4.66054 4.69551 4.70070 4.71107 4.71804 4.72741 4.73206 4.74539 4.75039 4.75743 4.75939 4.76364 4.77850 4.78512 4.79430 4.80243 4.81576 4.82709 4.83077 4.83785 4.84551 4.85323 4.85674 4.86685 4.87756 4.88787 4.89158 4.90066 4.90416 4.91779 4.91917 4.92631 4.93869 4.94069 4.97974 5.00182 5.02558 5.04248 5.05294 5.05722 5.08026 5.10189 5.11057 5.11553 5.11886 5.12687 5.12884 5.13783 5.14807 5.14992 5.15811 5.16317 5.17103 5.17539 5.18020 5.19065 5.19585 5.20042 5.20809 5.21379 5.21836 5.22118 5.22998 5.23535 5.24197 5.24414 5.25031 5.26196 5.26902 5.27298 5.28016 5.28982 5.29085 5.29925 5.30325 5.31109 5.31797 5.32436 5.32770 5.33441 5.33563 5.34388 5.35504 5.35895 5.36340 5.37166 5.37733 5.38443 5.39208 5.39654 5.40677 5.41555 5.42151 5.42269 5.43088 5.43844 5.44476 5.45143 5.45698 5.46034 5.46778 5.47081 5.47514 5.48070 5.48390 5.48944 5.50250 5.51049 5.51522 5.52827 5.53315 5.53851 5.53979 5.54840 5.54929 5.55315 5.55690 5.56354 5.56824 5.57055 5.57533 5.58341 5.58566 5.58964 5.59555 5.59783 5.61276 5.61484 5.62482 5.63330 5.64067 5.64695 5.65398 5.65986 5.67124 5.67950 5.68295 5.68911 5.69764 5.71016 5.72310 5.73361 5.74603 5.75122 5.75741 5.76383 5.77459 5.78409 5.82060 5.83570 5.83996 5.85123 5.85804 5.86887 5.87171 5.89260 5.90651 5.91786 5.92575 5.93968 5.95216 5.96189 5.99547 6.15168 6.52951 6.53963 6.55866 6.58032 6.61667 6.62956 6.65878 6.66526 6.67841 6.68848 6.69002 6.71529 6.73142 6.75205 6.77978 6.78313 6.84646 6.85733 6.87075 6.90390 6.91272 6.93690 6.95368 6.95777 6.96622 6.97791 6.98193 6.98525 6.99122 6.99859 7.00477 7.00834 7.01307 7.01702 7.03281 7.03791 7.04427 7.04898 7.06527 7.06879 7.07934 7.09017 7.09282 7.10251 7.11943 7.12573 7.12846 7.13308 7.16088 7.16553 7.18437 7.27432 7.36254 7.38142 7.41364 7.46807 7.50004 7.69086 8.05169 8.08672 14.32770 14.35407 14.36037 14.36943 14.37054 14.37781 14.37981 14.39037 14.39277 14.39464 14.39759 14.40017 14.40312 14.40707 14.41044 14.41232 14.41428 14.41954 14.42196 14.42245 14.42487 14.42706 14.43356 14.44106 14.44237 14.44365 14.44611 14.44905 14.45190 14.45817 14.46207 14.46687 14.47133 14.47264 14.47737 14.48173 14.48844 14.49348 14.49663 14.51617 14.52441 14.52812 14.56485 14.57319 14.61137 14.63599 14.65126 14.65597 14.65756 14.66308 14.66370 14.66543 14.66832 14.68957 14.70346 14.70563 14.71139 14.72657 14.74963 14.82040 14.87883 14.98699 14.99419 15.02585 15.02847 15.03715 15.04950 15.05001 15.05071 15.05490 15.06426 15.07747 15.08077 15.08179 15.10841 16.06554 19.37083 19.38380 19.39144 19.39828 19.41310 19.42311 19.43723 19.44317 19.49407 19.52080 19.54608 19.58967 19.63910 19.65097 19.68107 49.99352 50.00065 50.00700 50.02238 50.03243 50.03777 50.04529 50.05320 50.05647 50.07236 50.08568 50.08709 50.09543 50.11359 50.22714 67.00803 67.07223 67.10295 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 49 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 H 1.333742 -0.458523 -0.566147 -0.451052 -1.118825 0.403430 0.468771 -0.684701 0.281190 -0.826018 0.501135 0.388380 0.582456 -0.906886 0.533425 -0.875126 0.417365 -0.672033 0.356248 0.340806 -0.750102 0.395325 0.329410 -0.621114 0.317447 0.301259 -0.722978 0.486635 0.233955 -0.752466 0.352028 0.408703 -0.622535 0.280315 0.349590 -0.627884 0.286378 0.327925 -0.725747 0.255640 0.466946 -0.704563 0.258509 0.424796 -0.826334 0.546299 0.425019 0.269464 0.590442 -0.00000 -0.9306 0.5248 4.6399 4.7613 -96.8607 -140.9217 -115.6083 -4.8901 16.6110 13.4687 20.9362 -23.1248 2.1886 -4.8901 16.6110 13.4687 37.1088 -15.2958 46.4132 -32.2079 -35.9554 5.0881 -20.4222 71.2469 22.0604 -30.5971 -2704.2213 -3769.0207 -1793.9303 72.7291 237.6432 -15.3017 119.8610 134.1641 178.5427 -1073.2714 -793.6712 -835.0803 46.1492 8.8467 -84.6382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9500827 RMSD=3.010e-09 Dipole=1.8438932,0.2483754,0.2176057 Quadrupole=2.4962446,-1.6773279,-0.8189167,-0.284551,-14.521921,17.901071 PG=C01 [X(B1F3H30O15)] 0 -1.4711579701 -0.4508869543 -1.4674596131 0 -2.2494625918 0.6367597978 -1.8562306119 0 -2.2884575256 -1.573612003 -1.1962868331 0 -0.6098526456 -0.8366341414 -2.5919762743 0 -0.6430090274 -0.1003236727 -0.3283087761 0 0.7562690479 2.5941242394 0.3477727861 0 -1.4134615945 -0.4293690224 1.2788898944 0 1.1727154379 1.2359483544 -3.2966659871 0 0.590097194 0.4620283252 -3.2422255068 0 -0.3656805337 -2.9058156379 2.2960851748 0 -0.581105711 -3.3321045547 1.4025491172 0 0.5607665256 1.9938434537 -3.1273433157 0 -0.9400892906 -2.0412288252 2.3337855404 0 -0.1990557112 2.5572800278 0.1505904025 0 -0.3885479806 1.603810165 -0.0176201393 0 -1.6606496361 -0.7534014102 2.1721890024 0 -1.4218446884 -0.0472717563 2.8053912544 0 1.8342725292 0.607470075 2.925606714 0 0.9730441995 0.9330301858 3.2437776848 0 2.110554432 1.2008129398 2.2073066284 0 1.882593579 -1.3771017967 -0.5080899961 0 2.4447061092 -0.68785435 -0.9178358885 0 1.7399243285 -2.0735271347 -1.1738813178 0 -1.0280586164 -3.7553606938 -0.0625912315 0 -0.3548868844 -3.7994594688 -0.7630213083 0 -1.6688842401 -3.1044340847 -0.4014057177 0 -1.5881152292 3.3917752797 2.3042262332 0 -1.1331747349 3.1695606544 1.455958645 0 -2.5063906897 3.5745331282 2.0847961413 0 1.9567653734 -1.9869077408 2.1729751515 0 2.1125142302 -1.8472548299 1.21700589 0 1.9566533545 -1.0716759781 2.5493508185 0 -0.750748074 3.018571863 -2.5729945405 0 -1.5112426975 2.420753337 -2.6065738112 0 -0.5724109486 3.0939583021 -1.61667204 0 0.6839235666 -3.1671951844 -2.2777511113 0 0.8942013501 -3.7340138346 -3.0262311066 0 0.1253417392 -2.4373348722 -2.6123177856 0 -0.780433227 1.3396643036 3.7764329877 0 -0.9352437535 1.4353172087 4.7211971144 0 -1.1418554969 2.1531775773 3.3349231779 0 2.5426596015 2.2698446651 0.6771039136 0 3.1445398519 3.0059105589 0.8262153424 0 2.851639222 1.8077892508 -0.1371588845 0 3.0777030567 0.8663896061 -1.5952067793 0 2.3597107963 1.070034874 -2.2829299865 0 0.2177147482 -0.5639818034 -0.3412335536 0 3.9213805411 0.8878606055 -2.0579572626 0 0.6340107077 -2.5729195559 2.27919653