Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OBF3OH CONF7 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7191,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3447,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5385,2.3258,-1.1966;3.1269,-2.3161,.6485;3.044,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7721;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1468;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521617/Gau-3672278.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521617/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4179 1.4008 1.4244 1.4364 1.7564 1.7877 0.988 0.9816 1.7887 0.9855 1.7372 0.9628 0.9822 1.7703 0.9813 0.9626 1.8148 1.7827 1.7209 0.9633 1.7647 0.9627 1.7246 0.9726 0.963 1.7991 0.9817 0.9647 1.7625 0.965 0.982 1.7757 0.9839 0.9824 1.8542 0.9863 0.9889 1.7049 1.7012 0.9774 0.9848 1.8793 1.9273 0.9809 0.9814 1.7962 0.9753 0.9795 0.9627 0.98 0.9743 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 23 35 35 25 26 26 28 29 34 29 34 34 31 32 47 32 47 47 35 40 46 40 46 38 44 44 40 41 41 43 44 44 46 48 48 109.3023 106.8555 111.6772 107.1326 109.84 111.8753 117.6071 123.4921 114.5209 84.9312 110.803 101.3498 103.9412 100.3376 94.4267 104.1526 92.899 101.1924 104.2816 97.71 97.7079 104.296 102.2331 101.2539 103.5702 108.4596 102.2639 103.475 112.0335 100.1627 100.9041 102.9404 103.885 112.8202 97.3576 148.8763 104.125 94.672 89.3485 126.343 119.794 96.5845 107.1482 98.3727 101.2961 104.1656 91.7625 90.9763 100.732 87.0503 103.4544 92.9496 108.4026 98.4073 98.0635 104.7016 99.4901 96.1035 103.58 96.8133 101.7868 103.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 2 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2217 173.602 172.3719 173.4009 175.7794 175.3329 179.1874 173.9884 172.433 182.7388 173.161 181.4585 186.9663 178.363 170.9102 177.4926 169.8724 165.5517 181.6578 175.2853 180.9645 171.5295 173.4188 180.5131 177.5962 188.7729 179.5706 185.2154 183.0964 188.7359 183.2388 169.966 181.113 192.8279 179.5222 178.3535 183.6916 181.3669 170.8329 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 37 44 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 43 -165.3325 91.5781 -32.5616 73.2298 -29.8596 -153.9993 -45.6083 -148.6977 87.1626 -103.2555 12.6186 107.1987 22.2373 138.1114 -127.3085 122.5909 -121.535 -26.9549 -29.105 99.0851 -152.214 111.3046 -120.5053 -11.8044 -161.7594 -33.5693 75.1316 92.4039 -17.2052 -25.9901 -135.5992 -135.7155 114.6753 -23.2719 -128.2481 81.3566 -23.6196 -54.4207 154.1114 49.1904 -154.6969 53.8352 -51.0858 133.8232 -118.5788 -23.4904 -125.59 -17.992 77.0965 20.3041 117.275 124.4953 -138.5339 -147.5444 107.7823 18.5788 107.4731 2.7997 -86.4037 82.0334 -23.2437 -16.8532 -122.1304 -106.623 0.2796 -1.9646 104.9381 54.8017 -149.2052 -46.1215 161.4297 -42.5771 60.5066 11.9791 -88.4396 120.8298 20.4112 100.4125 4.2143 -170.8309 -9.4871 -105.6853 79.2694 -126.8846 -22.3315 -23.0907 81.4623 -136.8982 -35.5086 136.0152 67.5002 168.8899 -19.5863 -36.4983 64.8913 -123.5849 -51.1972 -156.8536 151.2124 45.556 50.1307 -55.5257 -83.1277 15.8844 21.188 120.2 23.7712 125.5181 -80.6791 21.0678 -51.6677 48.1258 -155.7145 -55.9211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 592 A 916 611 2102.5699340403 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.78D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 35 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00228 0.00262 0.00277 0.00296 0.00327 0.00353 0.00416 0.00436 0.00452 0.00474 0.00505 0.00546 0.00587 0.00643 0.00742 0.00897 0.01034 0.01099 0.01283 0.01358 0.01483 0.01593 0.01663 0.01811 0.01940 0.02072 0.02122 0.02609 0.02794 0.03010 0.03291 0.03546 0.03605 0.03674 0.03761 0.03862 0.04000 0.04194 0.04362 0.04414 0.04532 0.04599 0.04667 0.04854 0.04879 0.05016 0.05207 0.05332 0.05511 0.05571 0.05660 0.05714 0.05797 0.05840 0.05933 0.05996 0.06035 0.06122 0.06159 0.06278 0.06323 0.06330 0.06417 0.06527 0.06577 0.06622 0.06661 0.06756 0.06790 0.06884 0.06978 0.07060 0.07152 0.07215 0.07251 0.07521 0.07542 0.07701 0.07797 0.07928 0.08213 0.08258 0.08542 0.08722 0.08912 0.09348 0.09852 0.10204 0.10441 0.10714 0.11201 0.11561 0.11788 0.12661 0.13008 0.15652 0.16249 0.18222 0.24814 0.27040 0.27572 0.32302 0.35522 0.38757 0.40753 0.42136 0.42711 0.42954 0.45292 0.47492 0.47801 0.48626 0.49007 0.49214 0.49421 0.49711 0.50058 0.50296 0.50760 0.51054 0.51261 0.51328 0.51929 0.52067 0.52826 0.53787 0.54412 0.54533 0.54763 0.54855 0.55011 0.55057 0.55320 0.55852 0.57358 0.64947 0.74321 -4.90377332e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 2.71135 2.68157 2.72930 2.69664 3.33559 3.34085 1.85593 1.85474 3.45432 1.85793 3.42772 1.83152 1.85412 3.49531 1.86019 1.82427 3.48076 3.38157 3.34443 1.83318 3.50533 1.83531 3.42032 1.84667 1.82550 3.42870 1.85369 1.83308 3.39070 1.83218 1.85462 3.48628 1.85388 1.86012 3.46722 1.85676 1.86043 3.43040 3.35934 1.85471 1.86086 3.51220 3.54528 1.85971 1.85541 3.59208 1.85054 1.85387 1.83446 1.84786 1.85133 1.82439 1.89589 1.85860 1.95816 1.86346 1.92296 1.96068 2.03423 2.19762 2.01365 1.40371 1.93894 1.78526 1.79555 1.66182 1.62869 1.83122 1.60569 1.87056 1.83201 1.65839 1.59544 1.80667 1.65623 1.73002 1.81494 1.92526 1.88955 1.79760 1.99840 1.71911 1.83224 1.66921 1.80413 1.99712 1.72161 2.54299 1.80109 1.66733 1.56783 2.23212 2.17456 1.44500 1.86434 1.65538 1.78997 1.82492 1.60192 1.59610 1.75292 1.53841 1.81772 1.49881 1.89060 1.71918 1.63253 1.83332 1.63117 1.67662 1.79516 1.70030 1.88437 1.82607 3.12072 3.03627 3.00157 2.94581 2.95376 2.99081 2.91265 3.09539 2.95579 3.03050 3.19801 3.03845 3.13883 3.12663 3.04489 2.99685 3.08494 2.81095 2.93199 3.28037 2.99837 3.08191 3.01852 3.06131 3.11841 3.04263 3.33454 3.10819 3.20416 3.21111 3.31127 3.18631 2.95583 3.21559 3.40943 3.13593 3.03261 3.17414 3.21869 2.90065 -2.85278 1.72683 -0.53111 1.31576 -0.38781 -2.64575 -0.75946 -2.46303 1.56222 -1.90180 0.15673 1.82072 0.29674 2.35527 -2.26393 2.04228 -2.18238 -0.51839 -0.32567 1.90694 -2.50479 2.16405 -1.88652 -0.01507 -2.71002 -0.47740 1.39405 1.61451 -0.27925 -0.40914 -2.30290 -2.32493 2.06450 -0.12030 -1.90493 1.67714 -0.10749 -0.92247 2.29899 0.59663 -2.58032 0.64114 -1.06123 2.27622 -2.13415 -0.43969 -2.14703 -0.27421 1.42025 0.37784 1.91560 2.20366 -2.54176 -2.54875 1.93112 0.36507 1.90525 0.10193 -1.46412 1.11056 -0.76868 -0.48435 -2.36358 -1.52162 0.30804 0.22061 2.05027 0.37023 -2.81446 -1.02264 2.18344 -1.00125 0.79057 0.36893 -1.35360 2.34870 0.62617 1.58812 -0.08983 -3.13297 -0.30950 -1.98745 1.25259 -2.02550 -0.22811 -0.18380 1.61359 -2.37003 -0.60358 2.37270 1.23023 2.99668 -0.31022 -0.56904 1.19741 -2.10949 -0.78411 -2.62389 2.42965 0.58987 0.72798 -1.11180 -1.41441 0.23478 0.41368 2.06287 0.51991 2.41291 -1.30794 0.58506 -1.11459 0.51673 -2.88353 -1.25222 0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 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-0.00004 0.00032 0.00002 -0.00004 -0.00000 0.00006 0.00003 -0.00004 -0.00000 0.00004 0.00034 0.00008 -0.00002 0.00009 0.00003 -0.00008 0.00002 -0.00002 -0.00015 -0.00002 -0.00001 0.00008 0.00000 -0.00001 0.00011 0.00000 0.00004 -0.00021 0.00004 0.00003 0.00043 -0.00020 -0.00002 -0.00002 -0.00012 -0.00018 -0.00004 -0.00003 0.00012 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00009 0.00002 -0.00009 0.00008 -0.00004 0.00011 -0.00021 -0.00002 0.00019 -0.00005 -0.00027 0.00026 0.00001 0.00056 -0.00060 -0.00005 0.00001 0.00013 -0.00011 0.00009 -0.00015 -0.00001 0.00006 0.00000 0.00013 0.00001 0.00032 0.00002 -0.00006 -0.00007 0.00004 -0.00014 0.00005 0.00006 0.00012 -0.00022 0.00003 0.00008 -0.00001 0.00001 0.00018 -0.00027 -0.00004 -0.00056 -0.00010 -0.00006 0.00018 -0.00009 -0.00009 -0.00018 0.00009 -0.00001 0.00007 -0.00015 0.00018 0.00003 -0.00028 0.00023 0.00002 -0.00004 0.00023 0.00002 -0.00033 -0.00043 0.00006 0.00049 0.00049 0.00045 -0.00028 0.00031 0.00039 0.00017 0.00009 0.00014 -0.00020 -0.00037 0.00018 0.00016 -0.00023 -0.00010 0.00040 -0.00017 0.00006 0.00031 -0.00013 0.00006 -0.00031 -0.00037 0.00021 -0.00003 -0.00063 0.00019 -0.00026 -0.00041 -0.00012 0.00006 0.00037 0.00028 -0.00011 0.00023 0.00033 -0.00049 -0.00011 0.00014 -0.00055 0.00008 0.00033 -0.00035 -0.00007 0.00018 -0.00050 -0.00025 -0.00009 -0.00002 -0.00035 -0.00020 -0.00013 -0.00010 0.00006 0.00013 0.00028 0.00034 0.00015 0.00012 0.00017 -0.00002 0.00008 0.00014 -0.00005 -0.00011 -0.00019 0.00011 0.00003 0.00039 0.00031 -0.00019 -0.00028 -0.00017 -0.00025 0.00148 0.00048 0.00068 0.00099 -0.00002 0.00019 0.00003 0.00017 0.00026 0.00016 0.00029 0.00038 -0.00033 -0.00028 -0.00040 -0.00035 0.00009 -0.00002 -0.00001 0.00021 0.00010 0.00012 -0.00033 -0.00034 -0.00019 -0.00020 -0.00012 -0.00012 -0.00017 -0.00016 -0.00075 -0.00021 -0.00036 -0.00073 -0.00019 -0.00034 0.00055 0.00071 0.00088 0.00103 -0.00007 -0.00019 -0.00019 0.00001 -0.00011 -0.00011 -0.00028 -0.00025 -0.00027 -0.00025 0.00028 0.00019 0.00044 0.00040 0.00030 0.00056 0.00037 0.00028 0.00053 0.00009 0.00005 -0.00091 -0.00095 -0.00025 -0.00029 -0.00006 0.00012 -0.00008 0.00010 -0.00046 -0.00017 -0.00041 -0.00011 -0.00001 -0.00029 -0.00007 -0.00034 0.00010 -0.00003 -0.00007 -0.00001 0.00007 -0.00017 0.00002 -0.00002 0.00020 -0.00003 0.00028 0.00003 -0.00002 -0.00065 -0.00000 0.00001 0.00013 0.00014 0.00008 0.00002 0.00018 -0.00004 -0.00055 0.00000 -0.00001 -0.00026 0.00007 -0.00000 -0.00005 -0.00001 -0.00003 0.00026 -0.00001 0.00004 -0.00023 0.00001 0.00000 0.00035 -0.00034 0.00005 0.00002 -0.00017 -0.00009 0.00005 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00008 0.00005 0.00006 0.00003 -0.00000 -0.00012 -0.00002 -0.00008 0.00001 0.00004 0.00022 -0.00006 0.00036 -0.00046 0.00002 0.00003 0.00004 -0.00014 0.00003 -0.00006 0.00006 0.00003 0.00019 -0.00007 0.00008 0.00005 -0.00006 0.00002 0.00009 -0.00024 0.00003 -0.00005 0.00016 -0.00002 0.00001 -0.00006 -0.00004 -0.00021 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-0.00003 -0.00005 -0.00010 0.00011 0.00029 0.00034 0.00039 0.00045 -0.00019 -0.00023 0.00008 0.00004 0.00018 0.00037 0.00036 0.00025 0.00044 0.00043 -0.00009 -0.00004 -0.00019 -0.00014 -0.00016 -0.00037 -0.00026 -0.00016 -0.00037 -0.00025 0.00032 0.00030 0.00008 0.00006 0.00010 -0.00003 0.00025 -0.00027 -0.00039 -0.00011 -0.00020 -0.00032 -0.00004 0.00009 0.00012 -0.00024 -0.00021 -0.00006 -0.00003 -0.00001 0.00017 0.00003 0.00022 -0.00019 -0.00006 -0.00021 -0.00008 0.00009 0.00012 0.00004 0.00007 0.00023 -0.00002 -0.00017 -0.00006 0.00038 -0.00062 -0.00008 -0.00006 0.00052 -0.00001 0.00024 0.00003 0.00004 -0.00063 -0.00004 0.00000 0.00017 0.00048 0.00017 0.00000 0.00026 -0.00001 -0.00063 0.00002 -0.00004 -0.00042 0.00005 -0.00001 0.00003 -0.00000 -0.00004 0.00037 -0.00001 0.00008 -0.00044 0.00006 0.00004 0.00078 -0.00054 0.00004 0.00001 -0.00028 -0.00027 0.00001 -0.00006 0.00015 -0.00002 0.00000 -0.00005 -0.00004 0.00002 -0.00001 -0.00014 -0.00006 -0.00004 0.00014 -0.00001 0.00011 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0.00022 0.00023 0.00003 0.00026 0.00028 0.00008 -0.00022 -0.00020 0.00018 0.00021 0.00044 0.00047 0.00020 0.00004 0.00016 0.00001 0.00170 0.00056 0.00074 0.00089 -0.00025 -0.00007 0.00016 0.00022 -0.00019 0.00030 0.00036 -0.00005 -0.00014 -0.00012 -0.00017 -0.00015 -0.00011 -0.00026 -0.00004 0.00015 -0.00000 0.00022 -0.00004 0.00000 0.00020 0.00025 -0.00031 -0.00034 -0.00009 -0.00012 -0.00057 0.00016 -0.00000 -0.00048 0.00026 0.00009 0.00046 0.00067 0.00069 0.00089 -0.00024 -0.00056 -0.00045 -0.00015 -0.00047 -0.00036 0.00004 0.00005 -0.00019 -0.00019 0.00038 0.00016 0.00070 0.00013 -0.00009 0.00045 0.00017 -0.00005 0.00049 0.00018 0.00017 -0.00115 -0.00115 -0.00031 -0.00032 -0.00007 0.00029 -0.00005 0.00031 -0.00065 -0.00023 -0.00062 -0.00020 0.00008 -0.00017 -0.00003 -0.00027 2.71158 2.68156 2.72912 2.69658 3.33597 3.34023 1.85585 1.85468 3.45483 1.85792 3.42796 1.83155 1.85416 3.49468 1.86015 1.82427 3.48092 3.38205 3.34459 1.83318 3.50559 1.83531 3.41968 1.84669 1.82546 3.42828 1.85373 1.83307 3.39073 1.83217 1.85458 3.48665 1.85388 1.86020 3.46677 1.85681 1.86046 3.43118 3.35880 1.85474 1.86087 3.51192 3.54502 1.85972 1.85535 3.59223 1.85052 1.85387 1.83441 1.84782 1.85135 1.82438 1.89575 1.85854 1.95812 1.86359 1.92295 1.96078 2.03390 2.19759 2.01377 1.40367 1.93871 1.78573 1.79549 1.66275 1.62763 1.83118 1.60572 1.87074 1.83176 1.65851 1.59524 1.80672 1.65632 1.73021 1.81500 1.92536 1.88993 1.79755 1.99836 1.71913 1.83204 1.66910 1.80413 1.99734 1.72171 2.54278 1.80106 1.66737 1.56760 2.23208 2.17482 1.44462 1.86432 1.65468 1.78988 1.82488 1.60232 1.59595 1.75265 1.53810 1.81787 1.49876 1.89055 1.71896 1.63290 1.83331 1.63092 1.67698 1.79517 1.70033 1.88468 1.82603 3.12023 3.03638 3.00149 2.94667 2.95422 2.99108 2.91267 3.09546 2.95607 3.03066 3.19827 3.03875 3.13872 3.12634 3.04494 2.99709 3.08435 2.81070 2.93252 3.28025 2.99819 3.08217 3.01831 3.06137 3.11755 3.04240 3.33447 3.10823 3.20328 3.21149 3.31073 3.18591 2.95588 3.21584 3.40957 3.13619 3.03267 3.17453 3.21878 2.90014 -2.85291 1.72705 -0.53183 1.31585 -0.38738 -2.64626 -0.75961 -2.46284 1.56147 -1.90207 0.15672 1.82071 0.29635 2.35514 -2.26406 2.04240 -2.18200 -0.51801 -0.32508 1.90755 -2.50439 2.16427 -1.88628 -0.01504 -2.70975 -0.47713 1.39412 1.61428 -0.27944 -0.40896 -2.30269 -2.32449 2.06497 -0.12010 -1.90489 1.67730 -0.10749 -0.92076 2.29955 0.59736 -2.57943 0.64089 -1.06130 2.27638 -2.13393 -0.43988 -2.14672 -0.27385 1.42020 0.37770 1.91548 2.20349 -2.54191 -2.54885 1.93086 0.36503 1.90540 0.10193 -1.46389 1.11052 -0.76867 -0.48415 -2.36334 -1.52194 0.30769 0.22052 2.05015 0.36966 -2.81430 -1.02265 2.18297 -1.00099 0.79066 0.36939 -1.35293 2.34938 0.62706 1.58788 -0.09039 -3.13342 -0.30966 -1.98793 1.25223 -2.02546 -0.22806 -0.18399 1.61340 -2.36966 -0.60342 2.37340 1.23036 2.99659 -0.30977 -0.56887 1.19736 -2.10900 -0.78394 -2.62372 2.42850 0.58872 0.72766 -1.11212 -1.41448 0.23506 0.41364 2.06318 0.51926 2.41269 -1.30856 0.58486 -1.11451 0.51656 -2.88356 -1.25249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.001591 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.425924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4348 1.419 1.4443 1.427 1.7651 1.7679 0.9821 0.9815 1.8279 0.9832 1.8139 0.9692 0.9812 1.8496 0.9844 0.9654 1.8419 1.7894 1.7698 0.9701 1.8549 0.9712 1.81 0.9772 0.966 1.8144 0.9809 0.97 1.7943 0.9695 0.9814 1.8449 0.981 0.9843 1.8348 0.9826 0.9845 1.8153 1.7777 0.9815 0.9847 1.8586 1.8761 0.9841 0.9818 1.9008 0.9793 0.981 0.9708 0.9778 0.9797 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 23 35 35 25 26 26 28 29 34 29 34 34 31 32 47 32 47 47 35 40 46 40 46 38 44 44 40 41 41 43 44 44 46 48 48 108.6263 106.4899 112.1942 106.7681 110.1774 112.3384 116.5527 125.9146 115.3738 80.4269 111.0928 102.2877 102.8772 95.2154 93.317 104.921 91.999 107.1755 104.9663 95.0186 91.4121 103.5147 94.8951 99.1226 103.9883 110.3095 108.2634 102.9946 114.4998 98.4977 104.9795 95.6386 103.3689 114.4266 98.6407 145.7024 103.1946 95.5311 89.8302 127.891 124.593 82.7927 106.8189 94.8463 102.5576 104.5604 91.7831 91.4495 100.4348 88.1446 104.1476 85.8753 108.3236 98.5016 93.5373 105.0416 93.4591 96.0631 102.8554 97.4202 107.9665 104.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 2 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9656 171.9773 168.7825 169.2379 171.3608 166.8824 177.353 169.3544 173.6349 183.2326 174.0904 179.8416 179.1427 174.4592 171.707 176.7543 161.0557 167.9906 187.9516 171.7942 176.5806 172.9486 175.4001 178.6717 174.33 191.0549 178.0863 183.5846 183.9832 189.7216 182.5622 169.3567 184.2398 195.3461 179.6756 173.7558 181.8646 184.4176 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 37 37 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 37 44 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 -163.4524 98.9403 -30.4303 75.3877 -22.2196 -151.5903 -43.5137 -141.121 89.5084 -108.965 8.9799 104.3195 17.002 134.9469 -129.7136 117.0141 -125.041 -29.7014 -18.6597 109.2597 -143.5141 123.9912 -108.0894 -0.8633 -155.2727 -27.3533 79.8729 92.5045 -15.9997 -23.4421 -131.9463 -133.2089 118.2869 -6.8926 -109.1444 96.0928 -6.159 -52.8534 131.7227 34.1841 -147.8414 36.7347 -60.8038 130.418 -122.2776 -25.1922 -123.0155 -15.7111 81.3743 21.6487 109.7558 126.2605 -145.6323 -146.0324 110.6453 20.9171 109.1627 5.8404 -83.8878 63.6302 -44.0419 -27.7511 -135.4233 -87.1826 17.6493 12.6398 117.4718 21.2126 -161.2569 -58.5931 125.1022 -57.3673 45.2964 21.138 -77.5556 134.5704 35.8768 90.9924 -5.147 -179.5062 -17.7333 -113.8726 71.7681 -116.0527 -13.07 -10.531 92.4517 -135.793 -34.5828 135.9458 70.4869 171.6971 -17.7742 -32.6036 68.6066 -120.8648 -44.9265 -150.338 139.2085 33.797 41.7099 -63.7016 -81.0396 13.4517 23.7022 118.1935 29.7888 138.2498 -74.9395 33.5215 -63.8611 29.6063 -165.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0594220180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5479,.7987,-1.5732;1.2991,-.0339,-2.4411;1.1687,2.0511,-1.4809;-.7192,1.0029,-2.191;.4184,.2211,-.2644;-3.7893,1.9818,-.3748;3.4669,-1.6862,-.029;-.5454,-2.9505,-2.5086;-.0505,-2.3583,-3.0842;.3446,2.6409,2.9591;-.3828,2.2312,2.4434;-.0986,-2.8626,-1.6384;.2414,2.2749,3.8434;-3.0363,2.6097,-.4223;-2.5386,2.3258,-1.1967;3.1269,-2.3161,.6485;3.0441,-1.7845,1.4469;.4341,-.8481,3.5972;1.0728,-.4221,3.0001;-.2096,-.1536,3.7722;-2.5816,-1.2453,-1.8041;-1.9049,-1.9048,-2.0703;-2.1455,-.3994,-1.9621;3.9844,-.571,-1.2563;3.1735,-.4767,-1.7709;4.0532,.2778,-.7673;-1.4773,1.2866,1.4005;-2.0184,1.8519,.8041;-.7906,.9046,.8108;.5278,-2.4563,-.0878;1.4742,-2.4911,.1877;-.0175,-2.6201,.7208;-3.0158,-1.0287,.8911;-2.5099,-.2324,1.1469;-2.7797,-1.1709,-.0543;2.1004,.7892,1.8538;1.5601,.5425,1.0731;1.593,1.5248,2.2594;-1.0241,-2.6705,2.0913;-1.7749,-2.1594,1.7357;-.5307,-2.0331,2.6477;4.0319,1.7973,.1512;3.4804,2.328,-.4327;3.408,1.4923,.8427;-5.0362,.7113,-.1998;-4.4748,.0608,.2595;.3794,-.7661,-.2538;-5.0969,.37,-1.0987; 0.000000 1.417933 0.000000 1.400811 2.299114 0.000000 1.424392 2.282691 2.273045 0.000000 1.436440 2.361900 2.321956 2.370005 0.000000 4.652649 5.850063 5.080282 3.698937 4.562488 0.000000 4.132792 3.639787 4.621413 5.424858 3.603778 8.137962 0.000000 4.015774 3.451518 5.386039 3.969927 4.003033 6.277168 4.883155 0.000000 3.550724 2.763640 4.847598 3.541549 3.850261 6.336817 4.707238 0.962776 0.000000 4.896597 6.101387 4.554147 5.507976 4.031309 5.351506 6.115675 7.870889 7.852968 0.000000 4.364832 5.640709 4.223708 4.806213 3.466211 4.428206 6.023271 7.169306 7.192267 0.981253 0.000000 3.718564 3.255733 5.076951 3.953878 3.415377 6.219813 4.084974 0.982151 1.532055 7.184845 6.533716 0.000000 5.622492 6.778141 5.409035 6.241314 4.595968 5.841700 6.410139 8.262612 8.339225 0.962595 1.533409 7.520593 0.000000 4.177434 5.464347 4.371986 3.328527 4.202942 0.981593 7.803936 6.439931 6.378207 4.781747 3.923840 6.328934 5.389894 0.000000 3.464156 4.673758 3.728244 2.459464 3.747305 1.535591 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3357,-1.5577,-1.0019;1.0159,-2.6139,-.3088;.9274,-1.4011,-2.2822;-1.0165,-2.0154,-1.221;.3815,-.3251,-.2844;-3.7373,-.2679,-1.7911;3.5054,-.1413,1.2654;-.0441,-2.808,2.3832;.312,-3.0312,1.5098;.336,3.3171,-2.226;-.3848,2.7637,-1.8477;.2967,-1.9002,2.5327;.2464,4.1739,-1.7904;-3.0072,-.2982,-2.4463;-2.3939,-.9689,-2.1072;3.3058,.7,1.7334;3.0268,1.2962,1.0193;.7255,3.4497,1.2319;1.2492,2.8375,.6788;.1872,3.9373,.5951;-2.4509,-1.8693,1.2548;-1.6753,-2.2071,1.7512;-2.1659,-1.94,.3303;3.7125,-1.6426,.2688;2.8363,-2.0575,.2556;3.7573,-1.1794,-.5952;-1.4538,1.574,-1.0452;-2.0254,1.0641,-1.6581;-.7703,.9182,-.7773;.7768,-.1983,2.46;1.6768,.1692,2.317;.1968,.5572,2.709;-2.9052,.8627,1.2561;-2.4173,1.1788,.4654;-2.6652,-.0894,1.3308;2.1024,1.7816,-.6895;1.5008,1.0096,-.5863;1.6275,2.3744,-1.3115;-.8949,1.9423,2.9319;-1.6518,1.6167,2.4028;-.3869,2.5186,2.3217;3.5391,-.1963,-2.1411;2.7231,-.6593,-2.3902;3.2058,.612,-1.7033;-4.9826,.0093,-.4819;-4.3711,.3479,.2046;.4146,-.4085,.6937;-5.2654,-.8531,-.1526; 0.2435973 0.1894025 0.1760769 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.26D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 -1.10193839e+00 1.63067634e+00 -1.27367734e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.001868237 -0.004594322 0.007180952 0.006463107 -0.005582061 -0.004846807 0.006338507 0.009272403 0.001346821 -0.011181434 0.000466260 -0.003614711 0.000382036 -0.000471827 0.003295122 -0.001650688 -0.000728676 0.000008395 0.000961474 0.001092006 -0.001323516 -0.001957039 -0.002393507 -0.001314483 0.001665655 0.001536999 -0.002592281 0.001630012 0.001835318 -0.000065192 -0.002403640 -0.001317423 -0.002363221 0.001506891 0.000381118 0.002900488 0.000178794 -0.000305460 0.003299073 -0.000567071 0.002561871 0.001102963 0.002759421 -0.000900789 -0.003119621 0.000868272 -0.002850387 0.000070825 -0.000183980 0.001650280 0.003149126 -0.000424841 -0.003126846 0.000934653 0.003550019 0.002087911 -0.002584959 -0.002343087 0.002433480 0.001436357 -0.003458691 -0.001328389 0.000668586 0.001107307 -0.001405037 -0.000550941 0.002948702 0.004811669 -0.000690729 0.002380994 -0.002072365 -0.000061472 -0.004678789 0.000697021 -0.002804146 0.000688653 0.001634596 0.000622094 -0.001166051 0.000423816 0.002817309 -0.000136415 -0.000063078 0.000202953 0.002694796 -0.001138455 -0.002460233 -0.000491610 -0.001970061 -0.000648546 -0.000560995 -0.000262006 0.000085626 0.000728622 -0.000317669 -0.000527498 -0.001276508 -0.001416946 0.001183690 0.001330382 0.002180747 0.001022384 -0.000607279 -0.000601742 -0.000995769 0.001444238 -0.001713974 0.001984815 -0.001959366 -0.000059121 -0.003305542 0.000229945 0.000686653 0.000390865 -0.000221693 -0.003162105 0.001359019 -0.003088161 0.001719082 -0.001443553 0.001223137 0.001114839 0.001565653 0.003464167 -0.000384918 0.000260469 -0.002106200 0.002342978 -0.002680420 -0.002258270 -0.001009821 0.002821989 -0.001444867 0.002432239 0.000770410 0.002329845 -0.002855771 0.002170395 0.000265902 0.001512535 -0.002072983 -0.001105967 -0.000841065 -0.002584406 0.011181434 0.002495547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49783729739 -1471.49784107472 -0.000003777331 -1471.49784104111 0.000000033610 -1471.49784113804 -0.000000096930 -1471.49784113843 -0.000000000390 -1471.49784113858 -0.000000000150 -1471.49784114 6 1.466661692675e+03 -7.760688987750e+03 2.693218736325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71103.700S Wed Nov 6 01:25:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.042880 -0.471877 -0.457748 -0.473032 -1.061630 0.432703 0.398082 -0.697730 0.300056 -0.727067 0.417194 0.396945 0.308036 -0.737406 0.314759 -0.702822 0.303624 -0.649023 0.370088 0.298550 -0.761039 0.433651 0.312348 -0.718349 0.303880 0.399442 -0.902127 0.453237 0.415757 -1.019322 0.477419 0.477323 -0.814410 0.401741 0.400500 -0.913149 0.441395 0.450531 -0.819119 0.410287 0.400027 -0.710165 0.306039 0.421525 -0.676534 0.369036 0.552425 0.303067 -1.00000 -24.64907 -24.64684 -24.64442 -19.12682 -19.12526 -19.12196 -19.12048 -19.12005 -19.11915 -19.11884 -19.11842 -19.11734 -19.11698 -19.11687 -19.11614 -19.11523 -19.11207 -19.11120 -6.85636 -1.19950 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1.09999 1.10119 1.10482 1.11385 1.12590 1.12679 1.13284 1.14036 1.14677 1.15284 1.16086 1.16538 1.17558 1.19230 1.20714 1.21745 1.22781 1.24512 1.24869 1.25870 1.27025 1.27866 1.28596 1.29107 1.30125 1.31093 1.31722 1.32086 1.32537 1.33179 1.33448 1.33845 1.34737 1.35508 1.35721 1.37070 1.37646 1.38064 1.38323 1.38681 1.39789 1.40474 1.40964 1.40978 1.42168 1.42233 1.42735 1.43519 1.44084 1.44458 1.45473 1.45900 1.46205 1.46621 1.47324 1.47855 1.48592 1.49499 1.50353 1.50969 1.52070 1.52503 1.52611 1.52786 1.54359 1.55350 1.55946 1.56085 1.57776 1.58840 1.59386 1.60144 1.60840 1.61031 1.61672 1.63030 1.63536 1.64400 1.64676 1.66007 1.66869 1.67528 1.67680 1.69353 1.70681 1.70980 1.71898 1.73289 1.74180 1.74721 1.75019 1.76665 1.77436 1.77690 1.77874 1.79074 1.79977 1.81175 1.82464 1.82591 1.85438 1.86239 1.89037 1.95072 2.03678 2.04121 2.07867 2.08701 2.10783 2.15222 2.16664 2.17160 2.20081 2.20841 2.21543 2.22670 2.26723 2.26864 2.28715 2.29533 2.30970 2.32034 2.32322 2.33268 2.34534 2.35525 2.36426 2.37485 2.38440 2.40764 2.41004 2.43318 2.43492 2.44853 2.45692 2.46917 2.50195 2.54643 2.57435 2.59019 2.61318 2.62604 2.66647 2.67675 2.69427 2.70274 2.71544 2.71712 2.72476 2.73322 2.74130 2.74455 2.75005 2.75935 2.76532 2.77521 2.78132 2.79267 2.79708 2.80757 2.81926 2.83100 2.85751 2.86081 2.88048 2.88509 2.94064 2.97527 3.07754 3.08366 3.09385 3.09576 3.09630 3.10127 3.10358 3.11072 3.11498 3.12730 3.13013 3.13390 3.13741 3.14213 3.14490 3.14819 3.15044 3.15435 3.15904 3.16015 3.16397 3.17316 3.17362 3.18171 3.18781 3.19994 3.20464 3.21148 3.21740 3.24111 3.24680 3.31220 3.31517 3.32746 3.33526 3.34631 3.35377 3.35626 3.35996 3.36444 3.37241 3.38756 3.39370 3.40188 3.40796 3.58865 3.68098 3.68405 3.70106 3.70635 3.72922 3.73580 3.74561 3.75282 3.75788 3.76371 3.78534 3.79194 3.80017 3.81184 3.81845 3.83984 3.84180 3.85442 3.86628 3.86975 3.88479 3.91170 3.92460 3.92641 3.93577 3.93846 3.94144 3.94447 3.94649 3.94992 3.95709 3.96131 3.96611 3.96905 3.97878 3.98770 4.00532 4.05215 4.09952 4.21524 4.23041 4.38791 4.66407 4.66833 5.01966 5.02531 5.03358 5.03950 5.04598 5.04740 5.05394 5.06443 5.07740 5.08632 5.11794 5.19008 5.19882 5.22307 5.25471 5.35705 5.36249 5.39038 5.39849 5.41145 5.41940 5.42793 5.43948 5.44517 5.46515 5.47962 5.49046 5.49363 5.52658 5.53824 5.64456 5.67083 5.67564 5.68191 5.69279 5.69570 5.70559 5.71355 5.73682 5.74958 5.76480 5.77044 5.78357 5.79219 5.83023 6.37473 6.41742 6.43645 6.44530 6.45890 6.47785 6.55263 6.65579 6.70383 14.59108 49.88729 49.89626 49.90762 49.91610 49.92232 49.92557 49.93446 49.93691 49.94377 49.95283 49.96334 49.97206 49.97399 49.98510 50.01928 66.86090 66.87491 66.87888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083477 -0.468720 -0.476082 -0.456323 -1.021977 0.429633 0.372573 -0.687973 0.300453 -0.728795 0.409049 0.386598 0.309494 -0.754621 0.320062 -0.712850 0.336983 -0.650527 0.364276 0.295187 -0.744084 0.401656 0.310972 -0.688420 0.314440 0.357206 -0.841256 0.409619 0.406095 -0.944324 0.431308 0.448713 -0.816854 0.403901 0.404773 -0.921467 0.450519 0.464662 -0.825383 0.421392 0.396803 -0.690783 0.308758 0.387399 -0.694993 0.376256 0.519377 0.303796 -1.00000 -1.42668462e+00 1.88225974e+00 -9.37355775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6263 4.7842 -2.3825 6.4587 -191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903 -16.5342 32.1082 -15.5740 9.7982 -4.0127 -4.6903 -87.7113 99.4069 -30.0006 -22.7486 -26.1511 21.1569 4.0875 -27.5428 -64.0833 -6.1553 -5349.7741 -2499.9044 -2848.2386 359.0997 -134.5145 -35.0679 -26.4741 -24.8249 17.9378 -1251.5830 -1433.1635 -1121.2059 -13.9976 15.2264 -14.3175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4978411 7.475E-9 2.527E-5 -12.3021094,-11.2118955,23.5140049,3.4566191,5.9523972,6.2680483 C01 [X(B1F3H29O15)] -1.412874 1.2132603 1.728801 -0.000037364 0.000056579 0.000000922 0.000001743 0.000004450 -0.000027233 0.000002469 -0.000025318 -0.000006469 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4691,.7906,-1.6043;1.1285,-.0468,-2.5648;1.1563,2.0302,-1.5363;-.8437,1.0707,-2.1374;.4125,.1876,-.3122;-3.5705,2.0069,-.5659;3.3924,-1.5755,.1422;-.1379,-2.6553,-2.5653;.2953,-1.8362,-2.8494;.3935,2.4525,3.1386;-.3352,2.0819,2.5903;.1569,-2.747,-1.634;.2382,2.1054,4.0259;-2.7891,2.5982,-.6225;-2.1816,2.1527,-1.2336;3.1255,-1.9476,1.0123;2.8839,-1.1625,1.5304;.4972,-.9985,3.5932;1.0855,-.5459,2.9576;-.005,-.28,3.999;-2.4778,-1.2631,-1.8345;-1.7332,-1.8468,-2.0935;-2.1167,-.3738,-1.9744;3.7331,-.7396,-1.4311;2.8763,-.6968,-1.8828;3.8309,.1572,-1.0446;-1.4222,1.2587,1.4314;-1.9238,1.8646,.8451;-.7396,.8799,.8319;.58,-2.5559,.0738;1.4748,-2.4498,.4656;-.045,-2.6891,.8228;-3.0284,-.979,.8647;-2.4898,-.2028,1.1303;-2.7613,-1.159,-.0659;2.0838,.6499,1.8224;1.504,.5231,1.0374;1.6398,1.3585,2.3369;-1.2002,-2.6991,2.1739;-1.8997,-2.1452,1.7704;-.6655,-2.0798,2.7152;3.7032,1.7988,-.2125;2.9271,2.0668,-.7304;3.3068,1.464,.6162;-4.9266,.8287,-.2277;-4.3852,.131,.1963;.3694,-.7936,-.3072;-5.204,.4446,-1.0689; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2OBF3OH CONF7 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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Optimization 14H2OBF3OH CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4348 1.419 1.4443 1.427 1.7651 1.7679 0.9821 0.9815 1.8279 0.9832 1.8139 0.9692 0.9812 1.8496 0.9844 0.9654 1.8419 1.7894 1.7698 0.9701 1.8549 0.9712 1.81 0.9772 0.966 1.8144 0.9809 0.97 1.7943 0.9695 0.9814 1.8449 0.981 0.9843 1.8348 0.9826 0.9845 1.8153 1.7777 0.9815 0.9847 1.8586 1.8761 0.9841 0.9818 1.9008 0.9793 0.981 0.9708 0.9778 0.9797 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 23 35 35 25 26 26 28 29 34 29 34 34 31 32 47 32 47 47 35 40 46 40 46 38 44 44 40 41 41 43 44 44 46 48 48 108.6263 106.4899 112.1942 106.7681 110.1774 112.3384 116.5527 125.9146 115.3738 80.4269 111.0928 102.2877 102.8772 95.2154 93.317 104.921 91.999 107.1755 104.9663 95.0186 91.4121 103.5147 94.8951 99.1226 103.9883 110.3095 108.2634 102.9946 114.4998 98.4977 104.9795 95.6386 103.3689 114.4266 98.6407 145.7024 103.1946 95.5311 89.8302 127.891 124.593 82.7927 106.8189 94.8463 102.5576 104.5604 91.7831 91.4495 100.4348 88.1446 104.1476 85.8753 108.3236 98.5016 93.5373 105.0416 93.4591 96.0631 102.8554 97.4202 107.9665 104.6259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 2 8 4 3 1 1 1 1 15 2 6 34 2 3 7 3 1 1 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9656 171.9773 168.7825 169.2379 171.3608 166.8824 177.353 169.3544 173.6349 183.2326 174.0904 179.8416 179.1427 174.4592 171.707 176.7543 161.0557 167.9906 187.9516 171.7942 176.5806 172.9486 175.4001 178.6717 174.33 191.0549 178.0863 183.5846 183.9832 189.7216 182.5622 169.3567 184.2398 195.3461 179.6756 173.7558 181.8646 184.4176 166.1952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 37 44 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 43 -163.4524 98.9403 -30.4303 75.3877 -22.2196 -151.5903 -43.5137 -141.121 89.5084 -108.965 8.9799 104.3195 17.002 134.9469 -129.7136 117.0141 -125.041 -29.7014 -18.6597 109.2597 -143.5141 123.9912 -108.0894 -0.8633 -155.2727 -27.3533 79.8729 92.5045 -15.9997 -23.4421 -131.9463 -133.2089 118.2869 -6.8926 -109.1444 96.0928 -6.159 -52.8534 131.7227 34.1841 -147.8414 36.7347 -60.8038 130.418 -122.2776 -25.1922 -123.0155 -15.7111 81.3743 21.6487 109.7558 126.2605 -145.6323 -146.0324 110.6453 20.9171 109.1627 5.8404 -83.8878 63.6302 -44.0419 -27.7511 -135.4233 -87.1826 17.6493 12.6398 117.4718 21.2126 -161.2569 -58.5931 125.1022 -57.3673 45.2964 21.138 -77.5556 134.5704 35.8768 90.9924 -5.147 -179.5062 -17.7333 -113.8726 71.7681 -116.0527 -13.07 -10.531 92.4517 -135.793 -34.5828 135.9458 70.4869 171.6971 -17.7742 -32.6036 68.6066 -120.8648 -44.9265 -150.338 139.2085 33.797 41.7099 -63.7016 -81.0396 13.4517 23.7022 118.1935 29.7888 138.2498 -74.9395 33.5215 -63.8611 29.6063 -165.2142 -71.7468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00107 0.00116 0.00148 0.00158 0.00170 0.00210 0.00233 0.00248 0.00272 0.00316 0.00330 0.00336 0.00383 0.00393 0.00426 0.00453 0.00463 0.00477 0.00518 0.00528 0.00554 0.00576 0.00622 0.00641 0.00651 0.00700 0.00733 0.00741 0.00790 0.00810 0.00842 0.00852 0.00876 0.00902 0.00935 0.00958 0.01000 0.01026 0.01042 0.01057 0.01106 0.01117 0.01149 0.01188 0.01220 0.01245 0.01257 0.01305 0.01346 0.01365 0.01420 0.01466 0.01482 0.01485 0.01551 0.01671 0.01691 0.01753 0.01812 0.01827 0.01880 0.01915 0.01934 0.01969 0.01997 0.02019 0.02101 0.02189 0.02201 0.02280 0.02414 0.02459 0.02510 0.02812 0.03143 0.03405 0.03532 0.03645 0.03803 0.03966 0.04112 0.04455 0.05190 0.05358 0.05519 0.05982 0.06168 0.06233 0.06396 0.06698 0.07016 0.07296 0.07750 0.07975 0.08723 0.09312 0.10517 0.15609 0.17205 0.18536 0.19719 0.22294 0.26649 0.29261 0.32902 0.36761 0.37801 0.38103 0.39899 0.42217 0.43253 0.43877 0.44149 0.44282 0.44867 0.45176 0.45484 0.45829 0.46056 0.46240 0.46666 0.46862 0.47226 0.47570 0.47705 0.47779 0.48881 0.49781 0.49923 0.50014 0.50308 0.50342 0.50850 0.52508 0.52595 0.52630 0.69244 Angle between quadratic step and forces= 68.93 degrees. 1 2 3 0.00284693 0.00000823 0.00000000 0.00000481 0.00000278 0.00000278 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 2.71135 2.68157 2.72930 2.69664 3.33559 3.34085 1.85593 1.85474 3.45432 1.85793 3.42772 1.83152 1.85412 3.49531 1.86019 1.82427 3.48076 3.38157 3.34443 1.83318 3.50533 1.83531 3.42032 1.84667 1.82550 3.42870 1.85369 1.83308 3.39070 1.83218 1.85462 3.48628 1.85388 1.86012 3.46722 1.85676 1.86043 3.43040 3.35934 1.85471 1.86086 3.51220 3.54528 1.85971 1.85541 3.59208 1.85054 1.85387 1.83446 1.84786 1.85133 1.82439 1.89589 1.85860 1.95816 1.86346 1.92296 1.96068 2.03423 2.19762 2.01365 1.40371 1.93894 1.78526 1.79555 1.66182 1.62869 1.83122 1.60569 1.87056 1.83201 1.65839 1.59544 1.80667 1.65623 1.73002 1.81494 1.92526 1.88955 1.79760 1.99840 1.71911 1.83224 1.66921 1.80413 1.99712 1.72161 2.54299 1.80109 1.66733 1.56783 2.23212 2.17456 1.44500 1.86434 1.65538 1.78997 1.82492 1.60192 1.59610 1.75292 1.53841 1.81772 1.49881 1.89060 1.71918 1.63253 1.83332 1.63117 1.67662 1.79516 1.70030 1.88437 1.82607 3.12072 3.03627 3.00157 2.94581 2.95376 2.99081 2.91265 3.09539 2.95579 3.03050 3.19801 3.03845 3.13883 3.12663 3.04489 2.99685 3.08494 2.81095 2.93199 3.28037 2.99837 3.08191 3.01852 3.06131 3.11841 3.04263 3.33454 3.10819 3.20416 3.21111 3.31127 3.18631 2.95583 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1.61407 -2.36931 -0.60384 2.37476 1.22896 2.99443 -0.31016 -0.57019 1.19528 -2.10931 -0.77946 -2.61956 2.42485 0.58475 0.72804 -1.11205 -1.41553 0.23591 0.41277 2.06422 0.51836 2.41258 -1.30956 0.58466 -1.11461 0.51592 -2.88440 -1.25387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.013700 0.002846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155823e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2129.3602638540 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0622252300 PCM SMD-Coulomb. 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3.107310 3.301992 4.886693 3.496039 7.643989 2.145490 5.096476 4.441974 5.880716 5.854349 4.720114 6.512478 7.068322 6.337786 3.026280 3.044481 5.827409 4.904011 6.351650 6.514653 6.006237 6.043148 0.981421 1.530762 0.000000 3.607184 4.917350 4.006377 3.620217 2.748427 3.027185 5.733696 5.739594 5.554644 2.763370 1.789449 5.285452 3.194551 2.807331 2.911720 5.580130 4.941129 3.667798 3.445998 3.311894 4.259151 4.708073 3.840192 6.226075 5.769303 5.910902 0.000000 3.588760 4.959609 3.896860 3.269872 3.100050 2.173163 6.371059 5.937190 5.680693 3.312907 2.369906 5.634017 3.853517 1.854939 2.114364 6.329004 5.722500 4.648746 4.396532 4.269429 4.155748 4.737771 3.605202 6.630469 6.086288 6.293048 0.981031 0.000000 2.721011 3.985733 3.244346 2.977149 1.765119 3.352269 4.855713 4.939711 4.690450 3.012919 2.168019 4.476442 3.558029 3.044392 2.822337 4.792308 4.217707 3.561348 3.143712 3.451914 3.837152 4.120678 3.368002 5.267676 4.788507 4.993247 0.984333 1.540187 0.000000 3.745314 3.682237 4.894606 4.479712 2.775556 6.201171 2.979175 2.736845 3.023960 5.874616 5.355281 1.769795 6.120689 6.196798 5.613053 2.780355 3.061266 3.849478 3.551324 4.574834 3.829231 3.248172 4.028495 3.937723 3.543648 4.379504 4.516977 5.138545 3.757739 0.000000 3.974421 3.883025 4.917274 4.954193 2.947718 6.810312 2.132196 3.439428 3.571718 5.687327 5.322218 2.496705 5.912159 6.696774 6.118747 1.809955 2.185539 3.583798 3.160093 4.402558 4.724573 4.147704 4.812687 3.409146 3.248429 3.824717 4.803967 5.505283 4.015500 0.982553 0.000000 4.273563 4.453608 5.411143 4.851385 3.126164 6.034062 3.676789 3.389522 3.785260 5.656068 5.096141 2.465731 5.772969 6.129819 5.677746 3.261555 3.377846 3.290524 3.229393 3.986738 3.874683 3.473307 4.180534 4.811874 4.452300 5.158567 4.225241 4.926145 3.636000 0.984496 1.579374 0.000000 4.632547 5.469089 5.686186 4.241083 3.819218 3.355038 6.488803 4.788532 5.057359 5.353059 4.427200 4.417642 5.493406 3.881452 3.863656 6.231420 5.952522 4.458140 4.635990 4.410590 2.769437 3.343888 3.042766 7.144633 6.518717 7.210162 2.812247 3.050747 2.948831 4.016522 4.754037 3.439033 0.000000 4.149746 5.174062 5.038999 3.874166 3.264515 2.987893 6.120560 5.020404 5.124823 4.404168 3.463122 4.595640 4.599321 3.317727 3.351326 5.881347 5.473406 3.952367 4.029866 3.795962 3.148809 3.697093 3.131797 6.750814 6.173970 6.694110 1.834772 2.162359 2.079566 4.009628 4.605299 3.500542 0.981469 0.000000 4.074692 4.755238 5.261264 3.597161 3.456446 3.305694 6.171253 3.920260 4.189248 5.767440 4.841884 3.673789 6.032834 3.798277 3.559043 6.036416 5.866529 4.902252 4.931032 4.989236 1.794279 2.375166 2.162121 6.649529 5.941095 6.793132 3.143271 3.267008 3.008353 3.624198 4.460108 3.241782 0.984724 1.555283 0.000000 3.790751 4.543787 3.747877 4.942395 2.750222 6.286248 3.080209 5.925604 5.586201 2.799809 2.914143 5.215213 3.221805 5.789621 5.458208 2.913448 2.002483 2.893153 1.927495 3.156823 6.151550 6.011445 5.753984 3.903327 4.021230 3.393339 3.579950 4.300233 3.000985 3.949184 3.437963 4.084111 5.450305 4.703654 5.505692 0.000000 2.849815 3.666357 3.002703 3.986303 1.767904 5.524711 2.961726 5.077243 4.704810 3.061085 2.867709 4.432255 3.610589 5.048988 4.625669 2.955407 2.233487 3.140237 2.237216 3.419506 5.224342 5.089079 4.794275 3.557666 3.449539 3.143762 3.042849 3.685959 2.281050 3.356007 3.027545 3.572669 4.777988 4.060307 4.715852 0.984117 0.000000 4.150464 5.124773 3.960632 5.125376 3.145643 5.999457 4.061598 6.580475 6.237932 1.841937 2.118540 5.900996 2.318365 5.469050 5.289859 3.859029 2.924632 2.905021 2.078262 2.855249 6.420930 6.424891 5.974898 4.793921 4.853785 4.204603 3.194638 3.896257 2.855802 4.644023 4.246362 4.638315 5.424342 4.576775 5.610712 0.981842 1.550756 0.000000 5.407385 5.908752 6.456441 5.738069 4.137018 5.938991 5.146059 4.857025 5.311793 5.478085 4.876420 4.042808 5.346211 6.197295 6.009553 4.541553 4.410810 2.790619 3.236495 3.257548 4.445457 4.384198 4.843148 6.416597 6.089626 6.620343 4.033043 4.808047 3.850051 2.756780 3.183646 1.777689 2.831120 2.997366 3.134598 4.703622 4.357421 4.955401 0.000000 5.061537 5.689277 6.140681 5.169889 3.889192 5.048751 5.566123 4.707751 5.124137 5.316867 4.581242 4.022694 5.265450 5.386751 5.251260 5.085903 4.889403 3.222173 3.588670 3.469184 3.756073 3.879001 4.148391 6.629743 6.184956 6.787111 3.453950 4.115285 3.373149 3.032475 3.630718 2.152638 1.858579 2.128641 2.255427 4.866579 4.386612 5.012425 0.979265 0.000000 5.308971 5.935550 6.187648 5.788321 3.933044 5.992115 4.831307 5.337961 5.652259 4.673582 4.176629 4.476320 4.477753 6.126482 5.983801 4.158081 3.852797 1.814388 2.340465 2.307324 4.965032 4.931308 5.197043 6.191603 5.966488 6.273624 3.656047 4.543031 3.508923 2.958886 3.127043 2.082735 3.196761 3.059936 3.602001 3.975840 3.781161 4.156843 0.981026 1.555636 0.000000 3.662378 3.945709 2.879660 4.990923 3.665321 7.285252 3.407131 6.334760 5.637407 4.755157 4.923945 5.938092 5.483106 6.554228 5.983230 3.983642 3.532456 5.708555 4.732884 5.984125 7.086007 6.810513 6.457206 2.815900 3.114781 1.844862 5.409641 5.725928 4.655500 5.366570 4.845253 5.938211 7.361522 6.645554 7.110537 2.843167 2.833096 3.309302 7.068945 7.133028 6.534651 0.000000 2.904123 3.326726 1.945840 4.146115 3.166864 6.499912 3.774135 5.921078 5.162331 4.640753 4.655093 5.626922 5.463834 5.741882 5.134126 4.380770 3.942190 5.830426 4.880464 6.039174 6.443607 6.236358 5.739616 3.002710 2.994666 2.135882 4.923657 5.104305 4.158556 5.246377 4.892726 5.819250 6.876714 6.160822 6.572995 3.038999 2.744659 3.401058 6.941388 6.876946 6.478671 0.970754 0.000000 3.665609 4.140829 3.094894 4.996316 3.296638 6.999199 3.077420 6.241541 5.654290 3.978245 4.188429 5.719901 4.631739 6.323066 5.832553 3.439250 2.812945 4.777032 3.802073 5.045053 6.848709 6.610988 6.285115 3.037940 3.331619 2.177335 4.803106 5.250880 4.093974 4.887630 4.323933 5.340883 6.794467 6.053329 6.645774 1.900847 2.076680 2.398066 6.330115 6.439375 5.722187 0.977846 1.523465 0.000000 5.568643 6.549241 6.336999 4.513891 5.378125 1.827946 8.667307 6.366640 6.422103 6.501650 5.530999 6.372211 6.811602 2.802746 3.209278 8.607046 8.249817 6.881531 6.941277 6.581478 3.599187 4.564796 3.520313 8.882396 8.120990 8.821048 3.901038 3.352710 4.319276 6.470589 7.225386 6.108070 2.839795 2.974225 2.943749 7.306229 6.560953 7.069297 5.665668 4.690306 5.939436 8.684152 7.966492 8.300824 0.000000 5.219329 6.168969 6.108786 4.344095 4.824915 2.182592 7.962753 5.781802 5.920593 6.073036 5.093045 5.680073 6.319768 3.050385 3.314765 7.835582 7.502825 6.054096 6.165346 5.815054 3.115430 4.023421 3.180104 8.325388 7.598432 8.309262 3.402410 3.079741 3.775594 5.646848 6.408705 5.213685 1.876082 2.139188 2.090392 6.690413 5.961837 6.510680 4.697311 3.719749 5.006810 8.268668 7.620687 7.817876 0.979680 0.000000 2.049879 2.496139 3.178636 2.880334 0.982115 4.840701 3.154638 2.970282 2.748724 4.733998 4.142494 2.370934 5.215045 4.645425 4.005795 3.266297 3.136165 3.907904 3.351616 4.352874 3.264952 2.953143 3.022662 3.546847 2.962442 3.664605 3.231815 3.694950 2.308232 1.815291 2.135899 2.245359 3.599049 3.254365 3.161178 3.091616 2.197514 3.638199 3.500116 3.360421 3.443939 4.224170 3.860327 3.818023 5.539463 4.869750 0.000000 5.708788 6.525310 6.571622 4.532749 5.673068 2.315632 8.913185 6.124838 6.214070 7.284621 6.306729 6.264543 7.637543 3.266288 3.475546 8.912552 8.645962 7.504714 7.533357 7.296381 3.306735 4.283312 3.319825 9.022420 8.200925 9.039438 4.606070 4.054547 4.871655 6.615326 7.438906 6.325612 3.240135 3.552768 3.089369 7.843085 7.031321 7.698801 6.035651 5.068233 6.425673 9.050153 8.298184 8.735646 0.965427 1.539307 5.759847 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3357,-1.5577,-1.0019;1.0159,-2.6139,-.3088;.9274,-1.4011,-2.2822;-1.0165,-2.0154,-1.221;.3815,-.3251,-.2844;-3.7373,-.2679,-1.7911;3.5054,-.1413,1.2654;-.0441,-2.808,2.3832;.312,-3.0312,1.5098;.336,3.3171,-2.226;-.3848,2.7637,-1.8477;.2967,-1.9002,2.5327;.2464,4.1739,-1.7904;-3.0072,-.2982,-2.4463;-2.3939,-.9689,-2.1072;3.3058,.7,1.7334;3.0268,1.2962,1.0193;.7255,3.4497,1.2319;1.2492,2.8375,.6788;.1872,3.9373,.5951;-2.4509,-1.8693,1.2548;-1.6753,-2.2071,1.7512;-2.1659,-1.94,.3303;3.7125,-1.6426,.2688;2.8363,-2.0575,.2556;3.7573,-1.1794,-.5952;-1.4538,1.574,-1.0452;-2.0254,1.0641,-1.6581;-.7703,.9182,-.7773;.7768,-.1983,2.46;1.6768,.1692,2.317;.1968,.5572,2.709;-2.9052,.8627,1.2561;-2.4173,1.1788,.4654;-2.6652,-.0894,1.3308;2.1024,1.7816,-.6895;1.5008,1.0096,-.5863;1.6275,2.3744,-1.3115;-.8949,1.9423,2.9319;-1.6518,1.6167,2.4028;-.3869,2.5186,2.3217;3.5391,-.1963,-2.1411;2.7231,-.6593,-2.3902;3.2058,.612,-1.7033;-4.9826,.0093,-.4819;-4.3711,.3479,.2046;.4146,-.4085,.6937;-5.2654,-.8531,-.1526; 0.2435973 0.1894025 0.1760769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.26D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49784113847 -1471.49784114 1 1.466661692367e+03 -7.760688988456e+03 2.693218737339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.26D+01 1.48D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.72D+00 1.88D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.35D-02 1.68D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.53D-04 1.00D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.79D-07 3.67D-05. 91 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.73D-10 1.56D-06. 7 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.42D-13 3.66D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.40D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 821 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.567 0.897 190.399 -0.689 -0.555 185.628 176.413 0.968 178.356 -0.395 -0.881 174.007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29661.500S Wed Nov 6 03:25:38 2024 -24.64907 -24.64685 -24.64442 -19.12682 -19.12526 -19.12196 -19.12048 -19.12005 -19.11915 -19.11884 -19.11842 -19.11734 -19.11698 -19.11687 -19.11614 -19.11523 -19.11207 -19.11120 -6.85636 -1.19950 -1.15759 -1.15490 -1.02734 -1.02162 -1.01737 -1.01632 -1.01451 -1.01099 -1.00838 -1.00617 -1.00580 -1.00329 -0.99966 -0.99639 -0.99489 -0.98851 -0.98616 -0.57901 -0.54172 -0.53804 -0.53392 -0.53282 -0.53190 -0.52962 -0.52860 -0.52712 -0.52544 -0.52442 -0.52243 -0.52209 -0.52135 -0.51633 -0.51343 -0.49983 -0.49573 -0.44651 -0.43120 -0.42566 -0.42440 -0.41989 -0.41815 -0.41519 -0.41276 -0.41018 -0.40483 -0.40202 -0.39816 -0.39508 -0.39298 -0.39131 -0.38759 -0.38385 -0.37835 -0.37449 -0.37061 -0.35255 -0.32566 -0.32469 -0.32431 -0.32369 -0.32229 -0.32127 -0.31984 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49.93691 49.94377 49.95283 49.96334 49.97206 49.97399 49.98510 50.01928 66.86090 66.87491 66.87888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083477 -0.468720 -0.476082 -0.456324 -1.021977 0.429633 0.372573 -0.687973 0.300453 -0.728795 0.409049 0.386598 0.309494 -0.754621 0.320062 -0.712850 0.336983 -0.650527 0.364276 0.295187 -0.744083 0.401656 0.310972 -0.688420 0.314440 0.357205 -0.841255 0.409619 0.406095 -0.944324 0.431308 0.448713 -0.816854 0.403901 0.404773 -0.921467 0.450519 0.464662 -0.825383 0.421392 0.396803 -0.690783 0.308758 0.387399 -0.694993 0.376256 0.519376 0.303796 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.083477 -0.468720 -0.476082 -0.456324 -0.502601 -0.000922 -0.010252 -0.004926 -0.003294 0.008937 -0.031455 -0.016774 -0.025542 -0.064302 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2129.3602638540 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0622252300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434785 0.000000 1.419028 2.317936 0.000000 1.444281 2.306718 2.298289 0.000000 1.426998 2.375239 2.333858 2.385149 0.000000 4.344665 5.504008 4.825453 3.283540 4.386193 0.000000 4.146613 3.845798 4.562755 5.490246 3.492069 7.862355 0.000000 3.628543 2.899694 4.968759 3.816297 3.668999 6.125085 4.578185 0.000000 2.912154 1.994298 4.173162 3.202229 3.247603 5.910053 4.313896 0.969197 0.000000 5.026183 6.270189 4.755442 5.592428 4.127715 5.443747 5.847750 7.675042 7.366042 0.000000 4.461978 5.766208 4.388169 4.861252 3.545723 4.520379 5.767559 7.004308 6.733476 0.984369 0.000000 3.551435 3.016840 4.881614 3.978537 3.228632 6.134636 3.872407 0.981156 1.525078 7.061703 6.434648 0.000000 5.786283 6.990122 5.637908 6.342434 4.746306 5.966570 6.211321 8.139381 7.925225 0.965360 1.546049 7.455609 0.000000 3.853259 5.110444 4.089538 2.900518 4.019707 0.981484 7.497728 6.197008 5.842699 4.929098 4.075584 6.186529 5.569131 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4.894606 4.479712 2.775556 6.201171 2.979175 2.736845 3.023960 5.874616 5.355281 1.769795 6.120689 6.196798 5.613053 2.780355 3.061266 3.849478 3.551324 4.574834 3.829231 3.248172 4.028495 3.937723 3.543648 4.379504 4.516977 5.138545 3.757739 0.000000 3.974421 3.883025 4.917274 4.954193 2.947718 6.810312 2.132196 3.439428 3.571718 5.687327 5.322218 2.496705 5.912159 6.696774 6.118747 1.809955 2.185539 3.583798 3.160093 4.402558 4.724573 4.147704 4.812687 3.409146 3.248429 3.824717 4.803967 5.505283 4.015500 0.982553 0.000000 4.273563 4.453608 5.411143 4.851385 3.126164 6.034062 3.676789 3.389522 3.785260 5.656068 5.096141 2.465731 5.772969 6.129819 5.677746 3.261555 3.377846 3.290524 3.229393 3.986738 3.874683 3.473307 4.180534 4.811874 4.452300 5.158567 4.225241 4.926145 3.636000 0.984496 1.579374 0.000000 4.632547 5.469089 5.686186 4.241083 3.819218 3.355038 6.488803 4.788532 5.057359 5.353059 4.427200 4.417642 5.493406 3.881452 3.863656 6.231420 5.952522 4.458140 4.635990 4.410590 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6.336999 4.513891 5.378125 1.827946 8.667307 6.366640 6.422103 6.501650 5.530999 6.372211 6.811602 2.802746 3.209278 8.607046 8.249817 6.881531 6.941277 6.581478 3.599187 4.564796 3.520313 8.882396 8.120990 8.821048 3.901038 3.352710 4.319276 6.470589 7.225386 6.108070 2.839795 2.974225 2.943749 7.306229 6.560953 7.069297 5.665668 4.690306 5.939436 8.684152 7.966492 8.300824 0.000000 5.219329 6.168969 6.108786 4.344095 4.824915 2.182592 7.962753 5.781802 5.920593 6.073036 5.093045 5.680073 6.319768 3.050385 3.314765 7.835582 7.502825 6.054096 6.165346 5.815054 3.115430 4.023421 3.180104 8.325388 7.598432 8.309262 3.402410 3.079741 3.775594 5.646848 6.408705 5.213685 1.876082 2.139188 2.090392 6.690413 5.961837 6.510680 4.697311 3.719749 5.006810 8.268668 7.620687 7.817876 0.979680 0.000000 2.049879 2.496139 3.178636 2.880334 0.982115 4.840701 3.154638 2.970282 2.748724 4.733998 4.142494 2.370934 5.215045 4.645425 4.005795 3.266297 3.136165 3.907904 3.351616 4.352874 3.264952 2.953143 3.022662 3.546847 2.962442 3.664605 3.231815 3.694950 2.308232 1.815291 2.135899 2.245359 3.599049 3.254365 3.161178 3.091616 2.197514 3.638199 3.500116 3.360421 3.443939 4.224170 3.860327 3.818023 5.539463 4.869750 0.000000 5.708788 6.525310 6.571622 4.532749 5.673068 2.315632 8.913185 6.124838 6.214070 7.284621 6.306729 6.264543 7.637543 3.266288 3.475546 8.912552 8.645962 7.504714 7.533357 7.296381 3.306735 4.283312 3.319825 9.022420 8.200925 9.039438 4.606070 4.054547 4.871655 6.615326 7.438906 6.325612 3.240135 3.552768 3.089369 7.843085 7.031321 7.698801 6.035651 5.068233 6.425673 9.050153 8.298184 8.735646 0.965427 1.539307 5.759847 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3357,-1.5577,-1.0019;1.0159,-2.6139,-.3088;.9274,-1.4011,-2.2822;-1.0165,-2.0154,-1.221;.3815,-.3251,-.2844;-3.7373,-.2679,-1.7911;3.5054,-.1413,1.2654;-.0441,-2.808,2.3832;.312,-3.0312,1.5098;.336,3.3171,-2.226;-.3848,2.7637,-1.8477;.2967,-1.9002,2.5327;.2464,4.1739,-1.7904;-3.0072,-.2982,-2.4463;-2.3939,-.9689,-2.1072;3.3058,.7,1.7334;3.0268,1.2962,1.0193;.7255,3.4497,1.2319;1.2492,2.8375,.6788;.1872,3.9373,.5951;-2.4509,-1.8693,1.2548;-1.6753,-2.2071,1.7512;-2.1659,-1.94,.3303;3.7125,-1.6426,.2688;2.8363,-2.0575,.2556;3.7573,-1.1794,-.5952;-1.4538,1.574,-1.0452;-2.0254,1.0641,-1.6581;-.7703,.9182,-.7773;.7768,-.1983,2.46;1.6768,.1692,2.317;.1968,.5572,2.709;-2.9052,.8627,1.2561;-2.4173,1.1788,.4654;-2.6652,-.0894,1.3308;2.1024,1.7816,-.6895;1.5008,1.0096,-.5863;1.6275,2.3744,-1.3115;-.8949,1.9423,2.9319;-1.6518,1.6167,2.4028;-.3869,2.5186,2.3217;3.5391,-.1963,-2.1411;2.7231,-.6593,-2.3902;3.2058,.612,-1.7033;-4.9826,.0093,-.4819;-4.3711,.3479,.2046;.4146,-.4085,.6937;-5.2654,-.8531,-.1526; 0.2435973 0.1894025 0.1760769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.26D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49784113861 -1471.49784114 1 1.466661691906e+03 -7.760688986230e+03 2.693218735574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT340.900S Wed Nov 6 03:27:03 2024 -24.64907 -24.64684 -24.64442 -19.12682 -19.12526 -19.12196 -19.12048 -19.12005 -19.11915 -19.11884 -19.11842 -19.11734 -19.11698 -19.11687 -19.11614 -19.11523 -19.11207 -19.11120 -6.85636 -1.19950 -1.15759 -1.15490 -1.02734 -1.02162 -1.01737 -1.01632 -1.01451 -1.01099 -1.00838 -1.00617 -1.00580 -1.00329 -0.99966 -0.99639 -0.99489 -0.98851 -0.98616 -0.57901 -0.54172 -0.53804 -0.53392 -0.53282 -0.53190 -0.52962 -0.52860 -0.52712 -0.52544 -0.52442 -0.52243 -0.52209 -0.52135 -0.51633 -0.51343 -0.49983 -0.49573 -0.44651 -0.43120 -0.42566 -0.42440 -0.41989 -0.41815 -0.41519 -0.41276 -0.41018 -0.40483 -0.40202 -0.39816 -0.39508 -0.39298 -0.39131 -0.38759 -0.38385 -0.37835 -0.37449 -0.37061 -0.35255 -0.32566 -0.32469 -0.32431 -0.32369 -0.32229 -0.32127 -0.31984 -0.31899 -0.31811 -0.31749 -0.31556 -0.31497 -0.31381 -0.31292 -0.31113 -0.00545 0.01852 0.02032 0.02765 0.04843 0.05971 0.06285 0.06598 0.07234 0.08925 0.09675 0.09879 0.10709 0.11044 0.11189 0.11533 0.11742 0.13088 0.13783 0.14122 0.14419 0.14601 0.14848 0.15113 0.15532 0.16015 0.16117 0.16838 0.17024 0.17610 0.17776 0.17992 0.18616 0.18800 0.18837 0.19713 0.19874 0.20152 0.20244 0.20815 0.21167 0.21747 0.21897 0.22208 0.22688 0.22994 0.23385 0.23888 0.23921 0.24512 0.24641 0.24925 0.25101 0.25306 0.25520 0.25833 0.26224 0.26459 0.26669 0.26907 0.27072 0.27262 0.27524 0.27746 0.27985 0.28238 0.28462 0.28612 0.29115 0.29244 0.29368 0.29653 0.29916 0.30604 0.31281 0.32946 0.33136 0.33628 0.34309 0.34565 0.35124 0.35802 0.36134 0.37364 0.37764 0.38896 0.40303 0.41142 0.41958 0.43547 0.45048 0.45228 0.45358 0.46283 0.46842 0.47513 0.48365 0.49568 0.50303 0.51115 0.51441 0.51813 0.51964 0.52510 0.52711 0.53427 0.54121 0.54765 0.54827 0.55343 0.56062 0.56404 0.56780 0.57653 0.57916 0.59448 0.59650 0.60135 0.60477 0.60880 0.61120 0.61614 0.62475 0.63432 0.63726 0.64608 0.65185 0.65775 0.66846 0.67414 0.67838 0.68514 0.69186 0.70073 0.70874 0.72127 0.72556 0.73733 0.76267 0.76451 0.79325 0.83121 0.94866 0.95166 0.95298 0.96057 0.96261 0.96367 0.97850 0.98239 0.99003 1.00198 1.00630 1.01016 1.02080 1.02733 1.03052 1.03343 1.03470 1.04223 1.05029 1.05438 1.05811 1.07071 1.07515 1.07868 1.07958 1.08811 1.09103 1.09568 1.09999 1.10119 1.10482 1.11385 1.12590 1.12679 1.13284 1.14036 1.14677 1.15284 1.16086 1.16538 1.17558 1.19230 1.20714 1.21745 1.22781 1.24512 1.24869 1.25870 1.27025 1.27866 1.28596 1.29107 1.30125 1.31093 1.31722 1.32086 1.32537 1.33179 1.33448 1.33845 1.34737 1.35508 1.35721 1.37070 1.37646 1.38064 1.38323 1.38681 1.39789 1.40474 1.40964 1.40978 1.42168 1.42233 1.42735 1.43519 1.44084 1.44458 1.45473 1.45900 1.46205 1.46621 1.47324 1.47855 1.48592 1.49499 1.50353 1.50969 1.52070 1.52503 1.52611 1.52786 1.54359 1.55350 1.55946 1.56085 1.57776 1.58840 1.59386 1.60144 1.60840 1.61031 1.61672 1.63030 1.63536 1.64400 1.64676 1.66007 1.66869 1.67528 1.67680 1.69353 1.70681 1.70980 1.71898 1.73289 1.74180 1.74721 1.75019 1.76665 1.77436 1.77690 1.77874 1.79074 1.79977 1.81175 1.82464 1.82591 1.85438 1.86239 1.89037 1.95072 2.03678 2.04121 2.07867 2.08701 2.10783 2.15222 2.16664 2.17160 2.20081 2.20841 2.21543 2.22670 2.26723 2.26864 2.28715 2.29533 2.30970 2.32034 2.32322 2.33268 2.34534 2.35525 2.36426 2.37485 2.38440 2.40764 2.41004 2.43318 2.43492 2.44853 2.45692 2.46917 2.50195 2.54643 2.57435 2.59019 2.61318 2.62604 2.66647 2.67675 2.69427 2.70274 2.71544 2.71712 2.72476 2.73322 2.74130 2.74455 2.75005 2.75935 2.76532 2.77521 2.78132 2.79267 2.79708 2.80757 2.81926 2.83100 2.85751 2.86081 2.88048 2.88509 2.94064 2.97527 3.07754 3.08366 3.09385 3.09576 3.09630 3.10127 3.10358 3.11072 3.11498 3.12730 3.13013 3.13390 3.13741 3.14213 3.14490 3.14819 3.15044 3.15435 3.15904 3.16015 3.16397 3.17316 3.17362 3.18171 3.18781 3.19994 3.20464 3.21148 3.21740 3.24111 3.24680 3.31220 3.31517 3.32746 3.33526 3.34631 3.35377 3.35626 3.35996 3.36444 3.37241 3.38756 3.39370 3.40188 3.40796 3.58865 3.68098 3.68405 3.70106 3.70635 3.72922 3.73580 3.74561 3.75282 3.75788 3.76371 3.78534 3.79194 3.80017 3.81184 3.81845 3.83984 3.84180 3.85442 3.86628 3.86975 3.88479 3.91170 3.92460 3.92641 3.93577 3.93846 3.94144 3.94447 3.94649 3.94992 3.95709 3.96131 3.96611 3.96905 3.97878 3.98770 4.00532 4.05215 4.09952 4.21524 4.23041 4.38791 4.66407 4.66833 5.01966 5.02531 5.03358 5.03950 5.04598 5.04740 5.05394 5.06443 5.07740 5.08632 5.11794 5.19008 5.19882 5.22307 5.25471 5.35705 5.36249 5.39038 5.39849 5.41145 5.41940 5.42793 5.43948 5.44517 5.46515 5.47962 5.49046 5.49363 5.52658 5.53824 5.64456 5.67083 5.67564 5.68191 5.69279 5.69570 5.70559 5.71355 5.73682 5.74958 5.76480 5.77044 5.78357 5.79219 5.83023 6.37473 6.41742 6.43645 6.44530 6.45890 6.47785 6.55263 6.65579 6.70383 14.59108 49.88729 49.89626 49.90762 49.91610 49.92232 49.92557 49.93446 49.93691 49.94377 49.95283 49.96334 49.97206 49.97399 49.98510 50.01928 66.86090 66.87491 66.87888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083477 -0.468720 -0.476082 -0.456323 -1.021977 0.429633 0.372572 -0.687973 0.300453 -0.728795 0.409049 0.386598 0.309494 -0.754621 0.320062 -0.712850 0.336983 -0.650527 0.364276 0.295187 -0.744084 0.401656 0.310972 -0.688420 0.314440 0.357206 -0.841256 0.409619 0.406095 -0.944324 0.431308 0.448713 -0.816854 0.403901 0.404773 -0.921468 0.450519 0.464662 -0.825382 0.421392 0.396803 -0.690783 0.308758 0.387399 -0.694993 0.376256 0.519376 0.303796 -1.00000 -3.6263 4.7842 -2.3825 6.4587 -191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903 -16.5342 32.1082 -15.5740 9.7982 -4.0127 -4.6903 -87.7113 99.4069 -30.0006 -22.7486 -26.1511 21.1569 4.0875 -27.5428 -64.0833 -6.1553 -5349.7742 -2499.9044 -2848.2387 359.0997 -134.5146 -35.0679 -26.4741 -24.8249 17.9378 -1251.5831 -1433.1634 -1121.2059 -13.9976 15.2264 -14.3175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4978411 RMSD=2.390e-09 Dipole=-1.412874,1.2132611,1.7288009 Quadrupole=-12.3021111,-11.2118922,23.5140034,3.4566206,5.9523974,6.2680478 PG=C01 [X(B1F3H29O15)] 0 0.4691204294 0.7905923741 -1.6043249024 0 1.1285252979 -0.0468013114 -2.5648279342 0 1.1563420658 2.0302440265 -1.5362683874 0 -0.843659753 1.0706510778 -2.1373561736 0 0.4125446212 0.1875859502 -0.3122308782 0 -3.5704743508 2.0069025658 -0.5658760382 0 3.3923931637 -1.5755144419 0.1422183199 0 -0.1379049236 -2.6553218939 -2.5653252233 0 0.2953373203 -1.8362208108 -2.8494322549 0 0.3934902648 2.4524761048 3.1385579514 0 -0.3352363273 2.0818644609 2.5902991793 0 0.1569289268 -2.7469698103 -1.6340140703 0 0.2382142649 2.1053681502 4.0258719633 0 -2.789138314 2.5981866558 -0.6225129134 0 -2.1815993289 2.1526815025 -1.2336334948 0 3.1255032083 -1.9475910547 1.0122503125 0 2.8839201132 -1.1624702455 1.5303866552 0 0.4971767395 -0.9985092035 3.5932210603 0 1.0855160666 -0.5459225399 2.9576315207 0 -0.005048262 -0.2799731834 3.9990015583 0 -2.4777973945 -1.263141547 -1.8345370399 0 -1.7331700694 -1.8468328002 -2.0934855137 0 -2.1166526992 -0.3737888522 -1.974448417 0 3.7330743218 -0.7396016737 -1.4310938111 0 2.8762558103 -0.6968185147 -1.882815906 0 3.8308757447 0.1571994447 -1.0446109757 0 -1.4222038962 1.2587380896 1.4313800892 0 -1.9237905314 1.8646238671 0.8450900786 0 -0.7395807544 0.8799164753 0.8318535156 0 0.5799791255 -2.5558871383 0.0738181538 0 1.474756859 -2.4497739238 0.4656383132 0 -0.044983202 -2.6891092019 0.8227545357 0 -3.0284179429 -0.9790480935 0.8647013635 0 -2.4898189464 -0.2027528703 1.1303290268 0 -2.7612690725 -1.1589748705 -0.06585702 0 2.083846319 0.6498575017 1.8224297524 0 1.5039950515 0.5231385679 1.0374445504 0 1.6397827031 1.3584615774 2.3369216475 0 -1.2001673757 -2.6991379445 2.1739118261 0 -1.8996845238 -2.1452040771 1.7704365949 0 -0.6655437352 -2.0798080756 2.7152245847 0 3.7032281172 1.798809939 -0.2125424636 0 2.9270801067 2.0667570037 -0.7303862272 0 3.3067780263 1.4639721039 0.616248512 0 -4.9265584095 0.8287300691 -0.2277429917 0 -4.3851629246 0.1309803893 0.19629655 0 0.3694290266 -0.7935694539 -0.307214479 0 -5.2039604638 0.4445802689 -1.0688884546 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4691,.7906,-1.6043;1.1285,-.0468,-2.5648;1.1563,2.0302,-1.5363;-.8437,1.0707,-2.1374;.4125,.1876,-.3122;-3.5705,2.0069,-.5659;3.3924,-1.5755,.1422;-.1379,-2.6553,-2.5653;.2953,-1.8362,-2.8494;.3935,2.4525,3.1386;-.3352,2.0819,2.5903;.1569,-2.747,-1.634;.2382,2.1054,4.0259;-2.7891,2.5982,-.6225;-2.1816,2.1527,-1.2336;3.1255,-1.9476,1.0123;2.8839,-1.1625,1.5304;.4972,-.9985,3.5932;1.0855,-.5459,2.9576;-.005,-.28,3.999;-2.4778,-1.2631,-1.8345;-1.7332,-1.8468,-2.0935;-2.1167,-.3738,-1.9744;3.7331,-.7396,-1.4311;2.8763,-.6968,-1.8828;3.8309,.1572,-1.0446;-1.4222,1.2587,1.4314;-1.9238,1.8646,.8451;-.7396,.8799,.8319;.58,-2.5559,.0738;1.4748,-2.4498,.4656;-.045,-2.6891,.8228;-3.0284,-.979,.8647;-2.4898,-.2028,1.1303;-2.7613,-1.159,-.0659;2.0838,.6499,1.8224;1.504,.5231,1.0374;1.6398,1.3585,2.3369;-1.2002,-2.6991,2.1739;-1.8997,-2.1452,1.7704;-.6655,-2.0798,2.7152;3.7032,1.7988,-.2125;2.9271,2.0668,-.7304;3.3068,1.464,.6162;-4.9266,.8287,-.2277;-4.3852,.131,.1963;.3694,-.7936,-.3072;-5.204,.4446,-1.0689; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2129.3602638540 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0622252300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434785 0.000000 1.419028 2.317936 0.000000 1.444281 2.306718 2.298289 0.000000 1.426998 2.375239 2.333858 2.385149 0.000000 4.344665 5.504008 4.825453 3.283540 4.386193 0.000000 4.146613 3.845798 4.562755 5.490246 3.492069 7.862355 0.000000 3.628543 2.899694 4.968759 3.816297 3.668999 6.125085 4.578185 0.000000 2.912154 1.994298 4.173162 3.202229 3.247603 5.910053 4.313896 0.969197 0.000000 5.026183 6.270189 4.755442 5.592428 4.127715 5.443747 5.847750 7.675042 7.366042 0.000000 4.461978 5.766208 4.388169 4.861252 3.545723 4.520379 5.767559 7.004308 6.733476 0.984369 0.000000 3.551435 3.016840 4.881614 3.978537 3.228632 6.134636 3.872407 0.981156 1.525078 7.061703 6.434648 0.000000 5.786283 6.990122 5.637908 6.342434 4.746306 5.966570 6.211321 8.139381 7.925225 0.965360 1.546049 7.455609 0.000000 3.853259 5.110444 4.089538 2.900518 4.019707 0.981484 7.497728 6.197008 5.842699 4.929098 4.075584 6.186529 5.569131 0.000000 3.003167 4.191268 3.353868 1.943602 3.382331 1.547942 6.845568 5.391381 4.965618 5.083013 4.246944 5.443859 5.789658 0.970076 0.000000 4.626066 4.516239 5.118175 5.897801 3.697753 7.935025 0.983172 4.893849 4.789033 5.598720 5.541071 4.056372 5.817631 7.636722 7.072593 0.000000 4.412723 4.593137 4.752086 5.686301 3.365351 7.489890 1.534979 5.304233 5.132009 4.675071 4.691704 4.467723 4.889374 7.138705 6.655038 0.971207 0.000000 5.496922 6.263060 5.993289 6.238492 4.082467 6.548005 4.541435 6.409060 6.500022 3.482351 3.344767 5.522397 3.144567 6.442709 6.356443 3.803980 3.158910 0.000000 4.793502 5.545136 5.180423 5.682775 3.418029 6.372619 3.782630 6.037332 6.000937 3.082536 3.009773 5.175915 2.981342 6.141319 5.960135 3.148131 2.377271 0.977216 0.000000 5.724353 6.665074 6.109431 6.338954 4.356572 6.227373 5.300548 6.982143 7.029451 2.892313 2.769791 6.151681 2.397864 6.115011 6.167305 4.637023 3.901154 0.966013 1.531180 0.000000 3.599326 3.875354 4.913484 2.865082 3.574368 3.673776 6.201957 2.819098 3.008107 6.839721 5.946327 3.030468 7.284777 4.059038 3.480900 6.322155 6.330945 6.195245 6.014689 6.411808 0.000000 3.470644 3.413441 4.867391 3.050388 3.451930 4.534375 5.598516 1.849637 2.164812 7.097959 6.271102 2.143323 7.546707 4.799690 4.115404 5.767361 5.909173 6.167068 5.928840 6.523791 0.980928 0.000000 2.859895 3.314611 4.084589 1.932215 3.078140 3.124958 6.022791 3.077332 2.953303 6.358571 5.480930 3.304097 6.906190 3.333557 2.633643 6.235176 6.157241 6.182340 5.882935 6.336385 0.970025 1.526790 0.000000 3.609002 2.923867 3.784529 4.972154 3.624562 7.850714 1.813870 4.465529 3.877150 6.497992 6.378356 4.106035 7.077173 7.371153 6.586931 2.792546 3.109702 5.981790 5.129131 6.608385 6.245942 5.616454 5.886286 0.000000 2.843281 1.985504 3.242695 4.126319 3.052668 7.113703 2.266995 3.658787 2.982235 6.426226 6.167943 3.414639 7.051532 6.673988 5.841488 3.163537 3.444828 5.978128 5.163279 6.562884 5.384138 4.755389 5.004186 0.969547 0.000000 3.466391 3.107310 3.301992 4.886693 3.496039 7.643989 2.145490 5.096476 4.441974 5.880716 5.854349 4.720114 6.512478 7.068322 6.337786 3.026280 3.044481 5.827409 4.904011 6.351650 6.514653 6.006237 6.043148 0.981421 1.530762 0.000000 3.607184 4.917350 4.006377 3.620217 2.748427 3.027185 5.733696 5.739594 5.554644 2.763370 1.789449 5.285452 3.194551 2.807331 2.911720 5.580130 4.941129 3.667798 3.445998 3.311894 4.259151 4.708073 3.840192 6.226075 5.769303 5.910902 0.000000 3.588760 4.959609 3.896860 3.269872 3.100050 2.173163 6.371059 5.937190 5.680693 3.312907 2.369906 5.634017 3.853517 1.854939 2.114364 6.329004 5.722500 4.648746 4.396532 4.269429 4.155748 4.737771 3.605202 6.630469 6.086288 6.293048 0.981031 0.000000 2.721011 3.985733 3.244346 2.977149 1.765119 3.352269 4.855713 4.939711 4.690450 3.012919 2.168019 4.476442 3.558029 3.044392 2.822337 4.792308 4.217707 3.561348 3.143712 3.451914 3.837152 4.120678 3.368002 5.267676 4.788507 4.993247 0.984333 1.540187 0.000000 3.745314 3.682237 4.894606 4.479712 2.775556 6.201171 2.979175 2.736845 3.023960 5.874616 5.355281 1.769795 6.120689 6.196798 5.613053 2.780355 3.061266 3.849478 3.551324 4.574834 3.829231 3.248172 4.028495 3.937723 3.543648 4.379504 4.516977 5.138545 3.757739 0.000000 3.974421 3.883025 4.917274 4.954193 2.947718 6.810312 2.132196 3.439428 3.571718 5.687327 5.322218 2.496705 5.912159 6.696774 6.118747 1.809955 2.185539 3.583798 3.160093 4.402558 4.724573 4.147704 4.812687 3.409146 3.248429 3.824717 4.803967 5.505283 4.015500 0.982553 0.000000 4.273563 4.453608 5.411143 4.851385 3.126164 6.034062 3.676789 3.389522 3.785260 5.656068 5.096141 2.465731 5.772969 6.129819 5.677746 3.261555 3.377846 3.290524 3.229393 3.986738 3.874683 3.473307 4.180534 4.811874 4.452300 5.158567 4.225241 4.926145 3.636000 0.984496 1.579374 0.000000 4.632547 5.469089 5.686186 4.241083 3.819218 3.355038 6.488803 4.788532 5.057359 5.353059 4.427200 4.417642 5.493406 3.881452 3.863656 6.231420 5.952522 4.458140 4.635990 4.410590 2.769437 3.343888 3.042766 7.144633 6.518717 7.210162 2.812247 3.050747 2.948831 4.016522 4.754037 3.439033 0.000000 4.149746 5.174062 5.038999 3.874166 3.264515 2.987893 6.120560 5.020404 5.124823 4.404168 3.463122 4.595640 4.599321 3.317727 3.351326 5.881347 5.473406 3.952367 4.029866 3.795962 3.148809 3.697093 3.131797 6.750814 6.173970 6.694110 1.834772 2.162359 2.079566 4.009628 4.605299 3.500542 0.981469 0.000000 4.074692 4.755238 5.261264 3.597161 3.456446 3.305694 6.171253 3.920260 4.189248 5.767440 4.841884 3.673789 6.032834 3.798277 3.559043 6.036416 5.866529 4.902252 4.931032 4.989236 1.794279 2.375166 2.162121 6.649529 5.941095 6.793132 3.143271 3.267008 3.008353 3.624198 4.460108 3.241782 0.984724 1.555283 0.000000 3.790751 4.543787 3.747877 4.942395 2.750222 6.286248 3.080209 5.925604 5.586201 2.799809 2.914143 5.215213 3.221805 5.789621 5.458208 2.913448 2.002483 2.893153 1.927495 3.156823 6.151550 6.011445 5.753984 3.903327 4.021230 3.393339 3.579950 4.300233 3.000985 3.949184 3.437963 4.084111 5.450305 4.703654 5.505692 0.000000 2.849815 3.666357 3.002703 3.986303 1.767904 5.524711 2.961726 5.077243 4.704810 3.061085 2.867709 4.432255 3.610589 5.048988 4.625669 2.955407 2.233487 3.140237 2.237216 3.419506 5.224342 5.089079 4.794275 3.557666 3.449539 3.143762 3.042849 3.685959 2.281050 3.356007 3.027545 3.572669 4.777988 4.060307 4.715852 0.984117 0.000000 4.150464 5.124773 3.960632 5.125376 3.145643 5.999457 4.061598 6.580475 6.237932 1.841937 2.118540 5.900996 2.318365 5.469050 5.289859 3.859029 2.924632 2.905021 2.078262 2.855249 6.420930 6.424891 5.974898 4.793921 4.853785 4.204603 3.194638 3.896257 2.855802 4.644023 4.246362 4.638315 5.424342 4.576775 5.610712 0.981842 1.550756 0.000000 5.407385 5.908752 6.456441 5.738069 4.137018 5.938991 5.146059 4.857025 5.311793 5.478085 4.876420 4.042808 5.346211 6.197295 6.009553 4.541553 4.410810 2.790619 3.236495 3.257548 4.445457 4.384198 4.843148 6.416597 6.089626 6.620343 4.033043 4.808047 3.850051 2.756780 3.183646 1.777689 2.831120 2.997366 3.134598 4.703622 4.357421 4.955401 0.000000 5.061537 5.689277 6.140681 5.169889 3.889192 5.048751 5.566123 4.707751 5.124137 5.316867 4.581242 4.022694 5.265450 5.386751 5.251260 5.085903 4.889403 3.222173 3.588670 3.469184 3.756073 3.879001 4.148391 6.629743 6.184956 6.787111 3.453950 4.115285 3.373149 3.032475 3.630718 2.152638 1.858579 2.128641 2.255427 4.866579 4.386612 5.012425 0.979265 0.000000 5.308971 5.935550 6.187648 5.788321 3.933044 5.992115 4.831307 5.337961 5.652259 4.673582 4.176629 4.476320 4.477753 6.126482 5.983801 4.158081 3.852797 1.814388 2.340465 2.307324 4.965032 4.931308 5.197043 6.191603 5.966488 6.273624 3.656047 4.543031 3.508923 2.958886 3.127043 2.082735 3.196761 3.059936 3.602001 3.975840 3.781161 4.156843 0.981026 1.555636 0.000000 3.662378 3.945709 2.879660 4.990923 3.665321 7.285252 3.407131 6.334760 5.637407 4.755157 4.923945 5.938092 5.483106 6.554228 5.983230 3.983642 3.532456 5.708555 4.732884 5.984125 7.086007 6.810513 6.457206 2.815900 3.114781 1.844862 5.409641 5.725928 4.655500 5.366570 4.845253 5.938211 7.361522 6.645554 7.110537 2.843167 2.833096 3.309302 7.068945 7.133028 6.534651 0.000000 2.904123 3.326726 1.945840 4.146115 3.166864 6.499912 3.774135 5.921078 5.162331 4.640753 4.655093 5.626922 5.463834 5.741882 5.134126 4.380770 3.942190 5.830426 4.880464 6.039174 6.443607 6.236358 5.739616 3.002710 2.994666 2.135882 4.923657 5.104305 4.158556 5.246377 4.892726 5.819250 6.876714 6.160822 6.572995 3.038999 2.744659 3.401058 6.941388 6.876946 6.478671 0.970754 0.000000 3.665609 4.140829 3.094894 4.996316 3.296638 6.999199 3.077420 6.241541 5.654290 3.978245 4.188429 5.719901 4.631739 6.323066 5.832553 3.439250 2.812945 4.777032 3.802073 5.045053 6.848709 6.610988 6.285115 3.037940 3.331619 2.177335 4.803106 5.250880 4.093974 4.887630 4.323933 5.340883 6.794467 6.053329 6.645774 1.900847 2.076680 2.398066 6.330115 6.439375 5.722187 0.977846 1.523465 0.000000 5.568643 6.549241 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3.022662 3.546847 2.962442 3.664605 3.231815 3.694950 2.308232 1.815291 2.135899 2.245359 3.599049 3.254365 3.161178 3.091616 2.197514 3.638199 3.500116 3.360421 3.443939 4.224170 3.860327 3.818023 5.539463 4.869750 0.000000 5.708788 6.525310 6.571622 4.532749 5.673068 2.315632 8.913185 6.124838 6.214070 7.284621 6.306729 6.264543 7.637543 3.266288 3.475546 8.912552 8.645962 7.504714 7.533357 7.296381 3.306735 4.283312 3.319825 9.022420 8.200925 9.039438 4.606070 4.054547 4.871655 6.615326 7.438906 6.325612 3.240135 3.552768 3.089369 7.843085 7.031321 7.698801 6.035651 5.068233 6.425673 9.050153 8.298184 8.735646 0.965427 1.539307 5.759847 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3357,-1.5577,-1.0019;1.0159,-2.6139,-.3088;.9274,-1.4011,-2.2822;-1.0165,-2.0154,-1.221;.3815,-.3251,-.2844;-3.7373,-.2679,-1.7911;3.5054,-.1413,1.2654;-.0441,-2.808,2.3832;.312,-3.0312,1.5098;.336,3.3171,-2.226;-.3848,2.7637,-1.8477;.2967,-1.9002,2.5327;.2464,4.1739,-1.7904;-3.0072,-.2982,-2.4463;-2.3939,-.9689,-2.1072;3.3058,.7,1.7334;3.0268,1.2962,1.0193;.7255,3.4497,1.2319;1.2492,2.8375,.6788;.1872,3.9373,.5951;-2.4509,-1.8693,1.2548;-1.6753,-2.2071,1.7512;-2.1659,-1.94,.3303;3.7125,-1.6426,.2688;2.8363,-2.0575,.2556;3.7573,-1.1794,-.5952;-1.4538,1.574,-1.0452;-2.0254,1.0641,-1.6581;-.7703,.9182,-.7773;.7768,-.1983,2.46;1.6768,.1692,2.317;.1968,.5572,2.709;-2.9052,.8627,1.2561;-2.4173,1.1788,.4654;-2.6652,-.0894,1.3308;2.1024,1.7816,-.6895;1.5008,1.0096,-.5863;1.6275,2.3744,-1.3115;-.8949,1.9423,2.9319;-1.6518,1.6167,2.4028;-.3869,2.5186,2.3217;3.5391,-.1963,-2.1411;2.7231,-.6593,-2.3902;3.2058,.612,-1.7033;-4.9826,.0093,-.4819;-4.3711,.3479,.2046;.4146,-.4085,.6937;-5.2654,-.8531,-.1526; 0.2435973 0.1894025 0.1760769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.26D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49784113861 -1471.49784114 1 1.466661691906e+03 -7.760688986230e+03 2.693218735574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29896.300S Wed Nov 6 05:47:13 2024 -24.64907 -24.64684 -24.64442 -19.12682 -19.12526 -19.12196 -19.12048 -19.12005 -19.11915 -19.11884 -19.11842 -19.11734 -19.11698 -19.11687 -19.11614 -19.11523 -19.11207 -19.11120 -6.85636 -1.19950 -1.15759 -1.15490 -1.02734 -1.02162 -1.01737 -1.01632 -1.01451 -1.01099 -1.00838 -1.00617 -1.00580 -1.00329 -0.99966 -0.99639 -0.99489 -0.98851 -0.98616 -0.57901 -0.54172 -0.53804 -0.53392 -0.53282 -0.53190 -0.52962 -0.52860 -0.52712 -0.52544 -0.52442 -0.52243 -0.52209 -0.52135 -0.51633 -0.51343 -0.49983 -0.49573 -0.44651 -0.43120 -0.42566 -0.42440 -0.41989 -0.41815 -0.41519 -0.41276 -0.41018 -0.40483 -0.40202 -0.39816 -0.39508 -0.39298 -0.39131 -0.38759 -0.38385 -0.37835 -0.37449 -0.37061 -0.35255 -0.32566 -0.32469 -0.32431 -0.32369 -0.32229 -0.32127 -0.31984 -0.31899 -0.31811 -0.31749 -0.31556 -0.31497 -0.31381 -0.31292 -0.31113 -0.00545 0.01852 0.02032 0.02765 0.04843 0.05971 0.06285 0.06598 0.07234 0.08925 0.09675 0.09879 0.10709 0.11044 0.11189 0.11533 0.11742 0.13088 0.13783 0.14122 0.14419 0.14601 0.14848 0.15113 0.15532 0.16015 0.16117 0.16838 0.17024 0.17610 0.17776 0.17992 0.18616 0.18800 0.18837 0.19713 0.19874 0.20152 0.20244 0.20815 0.21167 0.21747 0.21897 0.22208 0.22688 0.22994 0.23385 0.23888 0.23921 0.24512 0.24641 0.24925 0.25101 0.25306 0.25520 0.25833 0.26224 0.26459 0.26669 0.26907 0.27072 0.27262 0.27524 0.27746 0.27985 0.28238 0.28462 0.28612 0.29115 0.29244 0.29368 0.29653 0.29916 0.30604 0.31281 0.32946 0.33136 0.33628 0.34309 0.34565 0.35124 0.35802 0.36134 0.37364 0.37764 0.38896 0.40303 0.41142 0.41958 0.43547 0.45048 0.45228 0.45358 0.46283 0.46842 0.47513 0.48365 0.49568 0.50303 0.51115 0.51441 0.51813 0.51964 0.52510 0.52711 0.53427 0.54121 0.54765 0.54827 0.55343 0.56062 0.56404 0.56780 0.57653 0.57916 0.59448 0.59650 0.60135 0.60477 0.60880 0.61120 0.61614 0.62475 0.63432 0.63726 0.64608 0.65185 0.65775 0.66846 0.67414 0.67838 0.68514 0.69186 0.70073 0.70874 0.72127 0.72556 0.73733 0.76267 0.76451 0.79325 0.83121 0.94866 0.95166 0.95298 0.96057 0.96261 0.96367 0.97850 0.98239 0.99003 1.00198 1.00630 1.01016 1.02080 1.02733 1.03052 1.03343 1.03470 1.04223 1.05029 1.05438 1.05811 1.07071 1.07515 1.07868 1.07958 1.08811 1.09103 1.09568 1.09999 1.10119 1.10482 1.11385 1.12590 1.12679 1.13284 1.14036 1.14677 1.15284 1.16086 1.16538 1.17558 1.19230 1.20714 1.21745 1.22781 1.24512 1.24869 1.25870 1.27025 1.27866 1.28596 1.29107 1.30125 1.31093 1.31722 1.32086 1.32537 1.33179 1.33448 1.33845 1.34737 1.35508 1.35721 1.37070 1.37646 1.38064 1.38323 1.38681 1.39789 1.40474 1.40964 1.40978 1.42168 1.42233 1.42735 1.43519 1.44084 1.44458 1.45473 1.45900 1.46205 1.46621 1.47324 1.47855 1.48592 1.49499 1.50353 1.50969 1.52070 1.52503 1.52611 1.52786 1.54359 1.55350 1.55946 1.56085 1.57776 1.58840 1.59386 1.60144 1.60840 1.61031 1.61672 1.63030 1.63536 1.64400 1.64676 1.66007 1.66869 1.67528 1.67680 1.69353 1.70681 1.70980 1.71898 1.73289 1.74180 1.74721 1.75019 1.76665 1.77436 1.77690 1.77874 1.79074 1.79977 1.81175 1.82464 1.82591 1.85438 1.86239 1.89037 1.95072 2.03678 2.04121 2.07867 2.08701 2.10783 2.15222 2.16664 2.17160 2.20081 2.20841 2.21543 2.22670 2.26723 2.26864 2.28715 2.29533 2.30970 2.32034 2.32322 2.33268 2.34534 2.35525 2.36426 2.37485 2.38440 2.40764 2.41004 2.43318 2.43492 2.44853 2.45692 2.46917 2.50195 2.54643 2.57435 2.59019 2.61318 2.62604 2.66647 2.67675 2.69427 2.70274 2.71544 2.71712 2.72476 2.73322 2.74130 2.74455 2.75005 2.75935 2.76532 2.77521 2.78132 2.79267 2.79708 2.80757 2.81926 2.83100 2.85751 2.86081 2.88048 2.88509 2.94064 2.97527 3.07754 3.08366 3.09385 3.09576 3.09630 3.10127 3.10358 3.11072 3.11498 3.12730 3.13013 3.13390 3.13741 3.14213 3.14490 3.14819 3.15044 3.15435 3.15904 3.16015 3.16397 3.17316 3.17362 3.18171 3.18781 3.19994 3.20464 3.21148 3.21740 3.24111 3.24680 3.31220 3.31517 3.32746 3.33526 3.34631 3.35377 3.35626 3.35996 3.36444 3.37241 3.38756 3.39370 3.40188 3.40796 3.58865 3.68098 3.68405 3.70106 3.70635 3.72922 3.73580 3.74561 3.75282 3.75788 3.76371 3.78534 3.79194 3.80017 3.81184 3.81845 3.83984 3.84180 3.85442 3.86628 3.86975 3.88479 3.91170 3.92460 3.92641 3.93577 3.93846 3.94144 3.94447 3.94649 3.94992 3.95709 3.96131 3.96611 3.96905 3.97878 3.98770 4.00532 4.05215 4.09952 4.21524 4.23041 4.38791 4.66407 4.66833 5.01966 5.02531 5.03358 5.03950 5.04598 5.04740 5.05394 5.06443 5.07740 5.08632 5.11794 5.19008 5.19882 5.22307 5.25471 5.35705 5.36249 5.39038 5.39849 5.41145 5.41940 5.42793 5.43948 5.44517 5.46515 5.47962 5.49046 5.49363 5.52658 5.53824 5.64456 5.67083 5.67564 5.68191 5.69279 5.69570 5.70559 5.71355 5.73682 5.74958 5.76480 5.77044 5.78357 5.79219 5.83023 6.37473 6.41742 6.43645 6.44530 6.45890 6.47785 6.55263 6.65579 6.70383 14.59108 49.88729 49.89626 49.90762 49.91610 49.92232 49.92557 49.93446 49.93691 49.94377 49.95283 49.96334 49.97206 49.97399 49.98510 50.01928 66.86090 66.87491 66.87888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083477 -0.468720 -0.476082 -0.456323 -1.021977 0.429633 0.372572 -0.687973 0.300453 -0.728795 0.409049 0.386598 0.309494 -0.754621 0.320062 -0.712850 0.336983 -0.650527 0.364276 0.295187 -0.744084 0.401656 0.310972 -0.688420 0.314440 0.357206 -0.841256 0.409619 0.406095 -0.944324 0.431308 0.448713 -0.816854 0.403901 0.404773 -0.921468 0.450519 0.464662 -0.825382 0.421392 0.396803 -0.690783 0.308758 0.387399 -0.694993 0.376256 0.519376 0.303796 -1.00000 -3.6263 4.7842 -2.3825 6.4587 -191.3631 -142.7208 -190.4029 9.7982 -4.0127 -4.6903 -16.5342 32.1082 -15.5740 9.7982 -4.0127 -4.6903 -87.7113 99.4069 -30.0006 -22.7486 -26.1511 21.1569 4.0875 -27.5428 -64.0833 -6.1553 -5349.7742 -2499.9044 -2848.2387 359.0997 -134.5146 -35.0679 -26.4741 -24.8249 17.9378 -1251.5831 -1433.1634 -1121.2059 -13.9976 15.2264 -14.3175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4978411 RMSD=2.390e-09 Dipole=-1.412874,1.2132611,1.7288009 Quadrupole=-12.3021111,-11.2118922,23.5140034,3.4566206,5.9523974,6.2680478 PG=C01 [X(B1F3H29O15)] 0 0.4691204294 0.7905923741 -1.6043249024 0 1.1285252979 -0.0468013114 -2.5648279342 0 1.1563420658 2.0302440265 -1.5362683874 0 -0.843659753 1.0706510778 -2.1373561736 0 0.4125446212 0.1875859502 -0.3122308782 0 -3.5704743508 2.0069025658 -0.5658760382 0 3.3923931637 -1.5755144419 0.1422183199 0 -0.1379049236 -2.6553218939 -2.5653252233 0 0.2953373203 -1.8362208108 -2.8494322549 0 0.3934902648 2.4524761048 3.1385579514 0 -0.3352363273 2.0818644609 2.5902991793 0 0.1569289268 -2.7469698103 -1.6340140703 0 0.2382142649 2.1053681502 4.0258719633 0 -2.789138314 2.5981866558 -0.6225129134 0 -2.1815993289 2.1526815025 -1.2336334948 0 3.1255032083 -1.9475910547 1.0122503125 0 2.8839201132 -1.1624702455 1.5303866552 0 0.4971767395 -0.9985092035 3.5932210603 0 1.0855160666 -0.5459225399 2.9576315207 0 -0.005048262 -0.2799731834 3.9990015583 0 -2.4777973945 -1.263141547 -1.8345370399 0 -1.7331700694 -1.8468328002 -2.0934855137 0 -2.1166526992 -0.3737888522 -1.974448417 0 3.7330743218 -0.7396016737 -1.4310938111 0 2.8762558103 -0.6968185147 -1.882815906 0 3.8308757447 0.1571994447 -1.0446109757 0 -1.4222038962 1.2587380896 1.4313800892 0 -1.9237905314 1.8646238671 0.8450900786 0 -0.7395807544 0.8799164753 0.8318535156 0 0.5799791255 -2.5558871383 0.0738181538 0 1.474756859 -2.4497739238 0.4656383132 0 -0.044983202 -2.6891092019 0.8227545357 0 -3.0284179429 -0.9790480935 0.8647013635 0 -2.4898189464 -0.2027528703 1.1303290268 0 -2.7612690725 -1.1589748705 -0.06585702 0 2.083846319 0.6498575017 1.8224297524 0 1.5039950515 0.5231385679 1.0374445504 0 1.6397827031 1.3584615774 2.3369216475 0 -1.2001673757 -2.6991379445 2.1739118261 0 -1.8996845238 -2.1452040771 1.7704365949 0 -0.6655437352 -2.0798080756 2.7152245847 0 3.7032281172 1.798809939 -0.2125424636 0 2.9270801067 2.0667570037 -0.7303862272 0 3.3067780263 1.4639721039 0.616248512 0 -4.9265584095 0.8287300691 -0.2277429917 0 -4.3851629246 0.1309803893 0.19629655 0 0.3694290266 -0.7935694539 -0.307214479 0 -5.2039604638 0.4445802689 -1.0688884546 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4691,.7906,-1.6043;1.1285,-.0468,-2.5648;1.1563,2.0302,-1.5363;-.8437,1.0707,-2.1374;.4125,.1876,-.3122;-3.5705,2.0069,-.5659;3.3924,-1.5755,.1422;-.1379,-2.6553,-2.5653;.2953,-1.8362,-2.8494;.3935,2.4525,3.1386;-.3352,2.0819,2.5903;.1569,-2.747,-1.634;.2382,2.1054,4.0259;-2.7891,2.5982,-.6225;-2.1816,2.1527,-1.2336;3.1255,-1.9476,1.0123;2.8839,-1.1625,1.5304;.4972,-.9985,3.5932;1.0855,-.5459,2.9576;-.005,-.28,3.999;-2.4778,-1.2631,-1.8345;-1.7332,-1.8468,-2.0935;-2.1167,-.3738,-1.9744;3.7331,-.7396,-1.4311;2.8763,-.6968,-1.8828;3.8309,.1572,-1.0446;-1.4222,1.2587,1.4314;-1.9238,1.8646,.8451;-.7396,.8799,.8319;.58,-2.5559,.0738;1.4748,-2.4498,.4656;-.045,-2.6891,.8228;-3.0284,-.979,.8647;-2.4898,-.2028,1.1303;-2.7613,-1.159,-.0659;2.0838,.6499,1.8224;1.504,.5231,1.0374;1.6398,1.3585,2.3369;-1.2002,-2.6991,2.1739;-1.8997,-2.1452,1.7704;-.6655,-2.0798,2.7152;3.7032,1.7988,-.2125;2.9271,2.0668,-.7304;3.3068,1.464,.6162;-4.9266,.8287,-.2277;-4.3852,.131,.1963;.3694,-.7936,-.3072;-5.204,.4446,-1.0689; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2129.3602638540 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0622252300 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434785 0.000000 1.419028 2.317936 0.000000 1.444281 2.306718 2.298289 0.000000 1.426998 2.375239 2.333858 2.385149 0.000000 4.344665 5.504008 4.825453 3.283540 4.386193 0.000000 4.146613 3.845798 4.562755 5.490246 3.492069 7.862355 0.000000 3.628543 2.899694 4.968759 3.816297 3.668999 6.125085 4.578185 0.000000 2.912154 1.994298 4.173162 3.202229 3.247603 5.910053 4.313896 0.969197 0.000000 5.026183 6.270189 4.755442 5.592428 4.127715 5.443747 5.847750 7.675042 7.366042 0.000000 4.461978 5.766208 4.388169 4.861252 3.545723 4.520379 5.767559 7.004308 6.733476 0.984369 0.000000 3.551435 3.016840 4.881614 3.978537 3.228632 6.134636 3.872407 0.981156 1.525078 7.061703 6.434648 0.000000 5.786283 6.990122 5.637908 6.342434 4.746306 5.966570 6.211321 8.139381 7.925225 0.965360 1.546049 7.455609 0.000000 3.853259 5.110444 4.089538 2.900518 4.019707 0.981484 7.497728 6.197008 5.842699 4.929098 4.075584 6.186529 5.569131 0.000000 3.003167 4.191268 3.353868 1.943602 3.382331 1.547942 6.845568 5.391381 4.965618 5.083013 4.246944 5.443859 5.789658 0.970076 0.000000 4.626066 4.516239 5.118175 5.897801 3.697753 7.935025 0.983172 4.893849 4.789033 5.598720 5.541071 4.056372 5.817631 7.636722 7.072593 0.000000 4.412723 4.593137 4.752086 5.686301 3.365351 7.489890 1.534979 5.304233 5.132009 4.675071 4.691704 4.467723 4.889374 7.138705 6.655038 0.971207 0.000000 5.496922 6.263060 5.993289 6.238492 4.082467 6.548005 4.541435 6.409060 6.500022 3.482351 3.344767 5.522397 3.144567 6.442709 6.356443 3.803980 3.158910 0.000000 4.793502 5.545136 5.180423 5.682775 3.418029 6.372619 3.782630 6.037332 6.000937 3.082536 3.009773 5.175915 2.981342 6.141319 5.960135 3.148131 2.377271 0.977216 0.000000 5.724353 6.665074 6.109431 6.338954 4.356572 6.227373 5.300548 6.982143 7.029451 2.892313 2.769791 6.151681 2.397864 6.115011 6.167305 4.637023 3.901154 0.966013 1.531180 0.000000 3.599326 3.875354 4.913484 2.865082 3.574368 3.673776 6.201957 2.819098 3.008107 6.839721 5.946327 3.030468 7.284777 4.059038 3.480900 6.322155 6.330945 6.195245 6.014689 6.411808 0.000000 3.470644 3.413441 4.867391 3.050388 3.451930 4.534375 5.598516 1.849637 2.164812 7.097959 6.271102 2.143323 7.546707 4.799690 4.115404 5.767361 5.909173 6.167068 5.928840 6.523791 0.980928 0.000000 2.859895 3.314611 4.084589 1.932215 3.078140 3.124958 6.022791 3.077332 2.953303 6.358571 5.480930 3.304097 6.906190 3.333557 2.633643 6.235176 6.157241 6.182340 5.882935 6.336385 0.970025 1.526790 0.000000 3.609002 2.923867 3.784529 4.972154 3.624562 7.850714 1.813870 4.465529 3.877150 6.497992 6.378356 4.106035 7.077173 7.371153 6.586931 2.792546 3.109702 5.981790 5.129131 6.608385 6.245942 5.616454 5.886286 0.000000 2.843281 1.985504 3.242695 4.126319 3.052668 7.113703 2.266995 3.658787 2.982235 6.426226 6.167943 3.414639 7.051532 6.673988 5.841488 3.163537 3.444828 5.978128 5.163279 6.562884 5.384138 4.755389 5.004186 0.969547 0.000000 3.466391 3.107310 3.301992 4.886693 3.496039 7.643989 2.145490 5.096476 4.441974 5.880716 5.854349 4.720114 6.512478 7.068322 6.337786 3.026280 3.044481 5.827409 4.904011 6.351650 6.514653 6.006237 6.043148 0.981421 1.530762 0.000000 3.607184 4.917350 4.006377 3.620217 2.748427 3.027185 5.733696 5.739594 5.554644 2.763370 1.789449 5.285452 3.194551 2.807331 2.911720 5.580130 4.941129 3.667798 3.445998 3.311894 4.259151 4.708073 3.840192 6.226075 5.769303 5.910902 0.000000 3.588760 4.959609 3.896860 3.269872 3.100050 2.173163 6.371059 5.937190 5.680693 3.312907 2.369906 5.634017 3.853517 1.854939 2.114364 6.329004 5.722500 4.648746 4.396532 4.269429 4.155748 4.737771 3.605202 6.630469 6.086288 6.293048 0.981031 0.000000 2.721011 3.985733 3.244346 2.977149 1.765119 3.352269 4.855713 4.939711 4.690450 3.012919 2.168019 4.476442 3.558029 3.044392 2.822337 4.792308 4.217707 3.561348 3.143712 3.451914 3.837152 4.120678 3.368002 5.267676 4.788507 4.993247 0.984333 1.540187 0.000000 3.745314 3.682237 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2.769437 3.343888 3.042766 7.144633 6.518717 7.210162 2.812247 3.050747 2.948831 4.016522 4.754037 3.439033 0.000000 4.149746 5.174062 5.038999 3.874166 3.264515 2.987893 6.120560 5.020404 5.124823 4.404168 3.463122 4.595640 4.599321 3.317727 3.351326 5.881347 5.473406 3.952367 4.029866 3.795962 3.148809 3.697093 3.131797 6.750814 6.173970 6.694110 1.834772 2.162359 2.079566 4.009628 4.605299 3.500542 0.981469 0.000000 4.074692 4.755238 5.261264 3.597161 3.456446 3.305694 6.171253 3.920260 4.189248 5.767440 4.841884 3.673789 6.032834 3.798277 3.559043 6.036416 5.866529 4.902252 4.931032 4.989236 1.794279 2.375166 2.162121 6.649529 5.941095 6.793132 3.143271 3.267008 3.008353 3.624198 4.460108 3.241782 0.984724 1.555283 0.000000 3.790751 4.543787 3.747877 4.942395 2.750222 6.286248 3.080209 5.925604 5.586201 2.799809 2.914143 5.215213 3.221805 5.789621 5.458208 2.913448 2.002483 2.893153 1.927495 3.156823 6.151550 6.011445 5.753984 3.903327 4.021230 3.393339 3.579950 4.300233 3.000985 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3357,-1.5577,-1.0019;1.0159,-2.6139,-.3088;.9274,-1.4011,-2.2822;-1.0165,-2.0154,-1.221;.3815,-.3251,-.2844;-3.7373,-.2679,-1.7911;3.5054,-.1413,1.2654;-.0441,-2.808,2.3832;.312,-3.0312,1.5098;.336,3.3171,-2.226;-.3848,2.7637,-1.8477;.2967,-1.9002,2.5327;.2464,4.1739,-1.7904;-3.0072,-.2982,-2.4463;-2.3939,-.9689,-2.1072;3.3058,.7,1.7334;3.0268,1.2962,1.0193;.7255,3.4497,1.2319;1.2492,2.8375,.6788;.1872,3.9373,.5951;-2.4509,-1.8693,1.2548;-1.6753,-2.2071,1.7512;-2.1659,-1.94,.3303;3.7125,-1.6426,.2688;2.8363,-2.0575,.2556;3.7573,-1.1794,-.5952;-1.4538,1.574,-1.0452;-2.0254,1.0641,-1.6581;-.7703,.9182,-.7773;.7768,-.1983,2.46;1.6768,.1692,2.317;.1968,.5572,2.709;-2.9052,.8627,1.2561;-2.4173,1.1788,.4654;-2.6652,-.0894,1.3308;2.1024,1.7816,-.6895;1.5008,1.0096,-.5863;1.6275,2.3744,-1.3115;-.8949,1.9423,2.9319;-1.6518,1.6167,2.4028;-.3869,2.5186,2.3217;3.5391,-.1963,-2.1411;2.7231,-.6593,-2.3902;3.2058,.612,-1.7033;-4.9826,.0093,-.4819;-4.3711,.3479,.2046;.4146,-.4085,.6937;-5.2654,-.8531,-.1526; 0.2435973 0.1894025 0.1760769 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 2.25D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1091 1089 1091 1091 1091 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50880479191 -1471.56008473378 -0.051279941877 -1471.56031742691 -0.000232693127 -1471.56047597963 -0.000158552724 -1471.56049068753 -0.000014707895 -1471.56049181498 -0.000001127447 -1471.56049185185 -0.000000036874 -1471.56049186539 -0.000000013541 -1471.56049186532 0.000000000070 -1471.56049187 9 1.466486114600e+03 -7.761552504677e+03 2.694195180600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.32221 2.33160 2.34000 2.34615 2.35521 2.36695 2.38404 2.39618 2.43801 2.53664 2.56473 2.58389 2.64329 2.69607 2.71756 2.72809 2.73353 2.75253 2.75727 2.76197 2.76719 2.77673 2.78479 2.79613 2.80287 2.80507 2.80687 2.82030 2.83886 2.84235 2.85235 2.86587 2.86911 2.88127 2.89678 2.91660 2.93686 2.96622 2.97043 2.98964 2.99146 3.01147 3.03773 3.03894 3.06462 3.11516 3.13765 3.16077 3.16569 3.17272 3.18313 3.19636 3.20160 3.20825 3.21817 3.21986 3.22335 3.23396 3.24048 3.25603 3.26435 3.26683 3.27278 3.28646 3.29823 3.30691 3.31511 3.31957 3.32699 3.34013 3.34232 3.34719 3.35464 3.37294 3.38245 3.38494 3.38783 3.40546 3.40969 3.41148 3.42084 3.42481 3.42961 3.43184 3.44971 3.45835 3.46670 3.47381 3.47585 3.47893 3.48310 3.48682 3.49104 3.49419 3.50407 3.51016 3.51424 3.52385 3.52842 3.53464 3.54494 3.55071 3.56099 3.56634 3.57154 3.58084 3.58576 3.59951 3.60147 3.61323 3.62055 3.62278 3.62869 3.65464 3.66701 3.69081 3.71282 3.71690 3.76880 3.78547 3.80161 3.80972 3.82681 3.85444 3.87398 3.89158 3.90496 3.92683 3.94322 3.95545 3.96450 3.96934 3.98130 3.99804 4.02307 4.03681 4.04427 4.05979 4.06418 4.06713 4.10956 4.11820 4.12305 4.13360 4.13879 4.14917 4.15250 4.15494 4.16599 4.16891 4.17724 4.18420 4.19192 4.20256 4.21300 4.21838 4.22451 4.23442 4.24031 4.24947 4.26688 4.28157 4.28471 4.29182 4.31274 4.31864 4.33206 4.33986 4.34372 4.34815 4.35964 4.36184 4.38365 4.38623 4.39484 4.40498 4.41417 4.43375 4.44070 4.46740 4.48015 4.54229 4.64607 4.65780 4.68078 4.68448 4.71256 4.72752 4.73248 4.73938 4.74915 4.75802 4.76904 4.77329 4.77749 4.78138 4.78391 4.79102 4.79798 4.80056 4.81331 4.82454 4.83261 4.84084 4.84906 4.86135 4.87127 4.87862 4.88425 4.90088 4.90946 4.91504 4.92879 4.93317 4.94296 4.94683 4.95466 4.96843 4.98402 4.98960 5.00171 5.01097 5.01715 5.02169 5.02630 5.03088 5.03904 5.04178 5.04693 5.05372 5.05653 5.06502 5.06996 5.07430 5.07783 5.09289 5.10062 5.10371 5.11594 5.15223 5.15945 5.16696 5.16950 5.17710 5.19008 5.20106 5.20998 5.21174 5.21539 5.22526 5.23701 5.24219 5.25410 5.25703 5.26721 5.27597 5.28203 5.28540 5.28644 5.29465 5.30324 5.30650 5.31245 5.31725 5.32323 5.32847 5.33582 5.34013 5.34513 5.35296 5.35422 5.35712 5.36326 5.36655 5.36982 5.38204 5.38989 5.39382 5.39653 5.41285 5.42034 5.42187 5.43033 5.43335 5.44118 5.44591 5.44847 5.45048 5.45813 5.46438 5.46763 5.47343 5.48056 5.49700 5.50331 5.51718 5.52523 5.54172 5.55194 5.56318 5.57593 5.58278 5.58595 5.58791 5.59722 5.59913 5.60259 5.60620 5.61011 5.61078 5.61729 5.62217 5.63046 5.63147 5.63530 5.63946 5.64207 5.66057 5.66733 5.67221 5.68102 5.68877 5.69700 5.70466 5.70596 5.71661 5.72228 5.72672 5.74184 5.75503 5.76446 5.76811 5.78473 5.81426 5.83356 5.84290 5.85334 5.85535 5.87649 5.88906 5.90208 5.90584 5.91618 5.92246 5.95517 5.95690 5.96494 5.98609 5.99912 6.00952 6.03649 6.21734 6.51561 6.54665 6.57003 6.57954 6.63022 6.64515 6.65786 6.66753 6.67161 6.69556 6.70097 6.72865 6.75885 6.78034 6.80136 6.86076 6.86937 6.90308 6.95059 6.95721 6.97120 6.98053 6.98099 6.98809 6.99112 7.00102 7.00550 7.01396 7.01683 7.02593 7.02954 7.04002 7.04305 7.04780 7.05815 7.06397 7.06753 7.08242 7.09329 7.10060 7.10507 7.10717 7.11621 7.12948 7.13185 7.13978 7.14229 7.14750 7.16453 7.17954 7.25766 7.33941 7.39843 7.41315 7.47211 7.49968 7.69267 8.07734 8.08842 14.36702 14.37036 14.37524 14.37828 14.37876 14.38203 14.38215 14.38451 14.38668 14.38847 14.38940 14.39357 14.39412 14.39473 14.39735 14.39901 14.40157 14.40436 14.41153 14.41363 14.41716 14.42091 14.42568 14.42666 14.43389 14.43995 14.44232 14.44538 14.45399 14.45579 14.45972 14.46531 14.46923 14.47814 14.48328 14.48464 14.49773 14.49854 14.51155 14.51759 14.54033 14.56290 14.59011 14.63645 14.64920 14.66890 14.67450 14.68482 14.69163 14.69516 14.70336 14.71180 14.71936 14.72436 14.72859 14.74016 14.75427 14.78605 14.81840 14.82811 15.01673 15.07516 15.07620 15.07930 15.08092 15.08301 15.08796 15.08911 15.09363 15.09614 15.09916 15.10177 15.10329 15.10694 15.13208 16.09103 19.37477 19.37966 19.39005 19.39288 19.41917 19.42334 19.42623 19.47147 19.48005 19.51479 19.53604 19.58105 19.62789 19.65894 19.66682 50.02269 50.03173 50.03855 50.05153 50.05743 50.06206 50.06561 50.06698 50.07405 50.08735 50.09973 50.10876 50.12515 50.12835 50.27619 67.01053 67.08562 67.09555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.440090 -0.524147 -0.518991 -0.581505 -1.276732 0.460603 0.423500 -0.761225 0.317985 -0.751677 0.474623 0.417730 0.280863 -0.841490 0.362596 -0.785190 0.336179 -0.691146 0.415663 0.280239 -0.789445 0.427191 0.336136 -0.735571 0.316441 0.403216 -0.999015 0.415585 0.599864 -0.936926 0.439880 0.452858 -0.881630 0.438535 0.445782 -0.965687 0.585513 0.435734 -0.917575 0.441655 0.453875 -0.737704 0.334737 0.386550 -0.707105 0.418822 0.580106 0.280210 -1.00000 -3.5050 4.8337 -2.1656 6.3513 -187.7814 -141.4097 -186.7235 9.5401 -3.6702 -4.8529 -15.8098 30.5618 -14.7520 9.5401 -3.6702 -4.8529 -84.7634 97.5216 -27.4497 -21.4917 -24.0370 19.9852 3.4036 -25.6456 -61.1125 -5.6004 -5254.6795 -2484.8021 -2800.1623 342.4445 -124.6001 -30.8216 -28.6148 -23.0514 16.3142 -1240.2258 -1406.7323 -1101.0134 -16.2115 13.5452 -12.3366 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF7water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5604919 RMSD=5.935e-09 Dipole=-1.3729443,1.1266276,1.7577703 Quadrupole=-11.793267,-10.552192,22.345459,3.1963291,5.8538884,6.2275747 PG=C01 [X(B1F3H29O15)] 0 0.4691204294 0.7905923741 -1.6043249024 0 1.1285252979 -0.0468013114 -2.5648279342 0 1.1563420658 2.0302440265 -1.5362683874 0 -0.843659753 1.0706510778 -2.1373561736 0 0.4125446212 0.1875859502 -0.3122308782 0 -3.5704743508 2.0069025658 -0.5658760382 0 3.3923931637 -1.5755144419 0.1422183199 0 -0.1379049236 -2.6553218939 -2.5653252233 0 0.2953373203 -1.8362208108 -2.8494322549 0 0.3934902648 2.4524761048 3.1385579514 0 -0.3352363273 2.0818644609 2.5902991793 0 0.1569289268 -2.7469698103 -1.6340140703 0 0.2382142649 2.1053681502 4.0258719633 0 -2.789138314 2.5981866558 -0.6225129134 0 -2.1815993289 2.1526815025 -1.2336334948 0 3.1255032083 -1.9475910547 1.0122503125 0 2.8839201132 -1.1624702455 1.5303866552 0 0.4971767395 -0.9985092035 3.5932210603 0 1.0855160666 -0.5459225399 2.9576315207 0 -0.005048262 -0.2799731834 3.9990015583 0 -2.4777973945 -1.263141547 -1.8345370399 0 -1.7331700694 -1.8468328002 -2.0934855137 0 -2.1166526992 -0.3737888522 -1.974448417 0 3.7330743218 -0.7396016737 -1.4310938111 0 2.8762558103 -0.6968185147 -1.882815906 0 3.8308757447 0.1571994447 -1.0446109757 0 -1.4222038962 1.2587380896 1.4313800892 0 -1.9237905314 1.8646238671 0.8450900786 0 -0.7395807544 0.8799164753 0.8318535156 0 0.5799791255 -2.5558871383 0.0738181538 0 1.474756859 -2.4497739238 0.4656383132 0 -0.044983202 -2.6891092019 0.8227545357 0 -3.0284179429 -0.9790480935 0.8647013635 0 -2.4898189464 -0.2027528703 1.1303290268 0 -2.7612690725 -1.1589748705 -0.06585702 0 2.083846319 0.6498575017 1.8224297524 0 1.5039950515 0.5231385679 1.0374445504 0 1.6397827031 1.3584615774 2.3369216475 0 -1.2001673757 -2.6991379445 2.1739118261 0 -1.8996845238 -2.1452040771 1.7704365949 0 -0.6655437352 -2.0798080756 2.7152245847 0 3.7032281172 1.798809939 -0.2125424636 0 2.9270801067 2.0667570037 -0.7303862272 0 3.3067780263 1.4639721039 0.616248512 0 -4.9265584095 0.8287300691 -0.2277429917 0 -4.3851629246 0.1309803893 0.19629655 0 0.3694290266 -0.7935694539 -0.307214479 0 -5.2039604638 0.4445802689 -1.0688884546