Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF2 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.013,.2825,-.9158;2.5486,1.5662,-1.0777;1.8417,-.3007,-2.2069;2.9527,-.5267,-.2362;.7691,.382,-.2045;-2.853,1.5354,1.9227;2.1253,.3592,2.8501;-1.2451,1.995,-1.055;-.7929,2.614,-1.6661;.342,3.4253,-2.8197;.3308,2.6394,-3.4043;-.5239,1.3913,-.7668;1.1461,3.3122,-2.302;-3.3945,.7376,2.1513;-4.0612,1.0314,2.7797;2.9059,-.2228,2.9461;3.1309,-.4481,2.0366;-1.2767,-.9237,2.8192;-2.0811,-.3783,2.7125;-1.1256,-1.3048,1.9388;.5373,1.1666,2.4349;.6795,1.0027,1.4795;-.0739,.4415,2.6864;1.3875,-2.4231,3.5978;.4975,-2.0524,3.581;1.9702,-1.6495,3.4374;-1.7629,2.7673,1.5316;-.9697,2.3925,1.9488;-1.6163,2.6018,.5761;-2.8655,.0063,-2.152;-2.3108,.7429,-1.8284;-3.2901,-.35,-1.3434;1.6367,-3.3881,1.0438;1.5583,-3.1043,1.9827;2.311,-2.8061,.6781;-.5139,-1.9363,.2314;-.762,-2.092,-.7072;.2221,-2.5525,.4457;-1.0828,-2.0074,-2.4458;-.26,-1.5869,-2.7155;-1.7333,-1.2648,-2.4034;.2186,1.0205,-4.1968;-.6549,.7454,-3.8996;.8223,.5442,-3.6106;-3.9125,-1.0818,.1604;-3.7878,-.3963,.8472;.3275,-.488,-.0424;-3.2125,-1.7188,.3343; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521627/Gau-2917995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521627/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF2/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 CONF2 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 R53 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.4004 1.4271 1.4141 1.4363 1.9295 1.734 1.797 0.989 0.991 1.6908 0.9784 1.8293 0.9803 0.9836 1.7794 1.8171 1.8103 0.9794 0.963 1.806 0.9621 1.8124 1.7723 0.9636 1.7755 0.9777 0.9712 1.8243 1.9205 0.9798 0.9811 0.9643 0.9817 1.7612 0.9715 0.9808 0.9773 0.9804 1.7206 1.7845 0.984 0.9629 1.7484 0.9832 0.9835 1.6972 1.77 0.9627 0.9882 0.9628 0.967 0.9784 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 1 12 12 22 9 9 9 12 12 29 9 9 11 6 6 6 15 15 19 7 7 17 19 19 20 7 7 22 25 25 26 6 6 28 31 31 32 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 44 12 22 47 22 47 47 12 29 31 29 31 31 11 13 13 15 19 46 19 46 46 17 26 26 20 23 23 22 23 23 26 34 34 28 29 29 32 41 41 35 38 38 37 38 47 38 47 47 40 41 41 43 44 44 46 48 48 108.4187 109.0258 108.9666 106.3 111.8618 112.1561 122.8627 121.7003 122.0841 114.0113 93.7614 103.4279 97.3586 103.4146 116.891 116.1204 95.3757 97.5736 120.1852 90.7791 97.367 103.6617 106.4574 99.856 117.8166 119.2078 121.4792 89.7027 103.4601 94.8603 101.3274 104.359 96.7202 97.1846 91.2312 99.0001 102.5195 104.0063 102.836 95.5906 98.3968 101.4651 103.3681 104.2786 103.394 97.8767 104.1144 97.1269 98.5008 145.1205 104.512 91.1885 107.3222 96.0955 101.4671 98.1141 96.4934 104.2607 100.2008 97.8592 103.7996 105.055 99.7911 104.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 5 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 5 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 47 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 47 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 36 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 36 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 6 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 6 -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 -2 173.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1899 166.3818 171.9285 179.0046 167.453 169.9205 175.7461 170.5969 174.7973 171.2361 178.4356 174.8531 174.2093 169.0234 174.2142 178.144 170.662 175.7981 177.2373 178.0364 170.473 175.9071 172.4923 177.4479 184.3923 179.718 168.6196 174.5707 174.4685 186.7081 173.0978 182.3166 181.9991 186.2914 190.2305 174.1112 178.7991 174.7359 178.3788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 1 12 12 47 47 1 1 1 12 12 12 22 22 22 12 12 29 29 31 31 9 9 12 12 31 31 9 9 12 12 29 29 9 9 13 13 6 6 15 15 46 46 15 15 19 19 46 46 6 6 15 15 19 19 17 17 26 26 7 7 17 17 19 19 20 20 19 19 19 23 23 23 25 25 26 26 31 31 32 32 31 31 41 41 34 34 34 35 35 35 20 20 38 38 47 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 24 24 24 24 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 10 10 10 10 10 10 27 27 27 27 27 27 30 30 30 30 30 30 42 42 42 42 18 18 18 18 18 18 27 27 27 27 27 27 45 45 45 45 45 45 21 21 21 21 24 24 24 24 21 21 21 21 36 36 36 36 36 36 33 33 33 33 39 39 39 39 45 45 45 45 36 36 36 36 36 36 39 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 7 23 7 23 7 23 20 37 38 20 37 38 20 37 38 11 13 11 13 11 13 6 28 6 28 6 28 32 41 32 41 32 41 43 44 43 44 20 23 20 23 20 23 28 29 28 29 28 29 32 48 32 48 32 48 22 23 22 23 25 34 25 34 7 22 7 22 37 38 47 37 38 47 35 38 35 38 37 40 37 40 46 48 46 48 20 37 47 20 37 47 40 41 40 41 40 41 -55.1931 -172.2815 64.9873 55.4179 -63.1499 -179.5576 -64.4417 176.9905 60.5829 176.2241 57.6563 -58.7514 20.3804 -80.7126 -18.3318 -137.1589 101.3843 112.8342 -5.9929 -127.4498 -148.8267 92.3462 -29.1107 -34.3981 -133.5292 -168.4644 92.4045 87.7694 -11.3617 144.5178 -69.7875 39.4687 -81.6012 64.0934 173.3496 13.7039 159.3985 -91.3453 72.116 -31.4161 171.4737 67.9416 -28.5209 -132.053 166.021 -94.2894 -87.2838 12.4058 12.5013 112.1909 -171.1102 88.4342 80.1917 -20.2639 -19.297 -119.7527 26.7912 -78.0029 123.1542 18.3601 -90.3195 7.2356 154.5886 -107.8563 27.4521 125.0072 113.1304 -141.9662 -10.7264 94.177 -103.2019 1.7015 -6.7929 96.4189 129.9405 -126.8477 -106.5348 -3.323 -0.7765 101.6438 -102.2495 0.1708 -1.1048 102.4626 -105.3631 -1.7957 171.9518 -95.5557 -83.1663 9.3262 -14.031 -173.282 85.2657 -111.5605 89.1885 -12.2639 112.4379 12.7896 7.2134 -92.4349 65.5536 -33.6636 -40.612 -139.8292 17.3961 -89.6528 122.3873 15.3384 -5.7563 -173.9477 86.5128 -110.4841 81.3246 -18.2149 122.0382 17.3014 -68.9576 -173.6944 32.5957 -72.1411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2093.3595317772 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 8.59D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 34 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00194 0.00264 0.00322 0.00346 0.00361 0.00405 0.00416 0.00433 0.00443 0.00480 0.00484 0.00519 0.00587 0.00590 0.00715 0.00780 0.00884 0.00966 0.01129 0.01149 0.01221 0.01379 0.01457 0.01835 0.01887 0.01974 0.02162 0.02397 0.02467 0.02632 0.02792 0.02972 0.03232 0.03254 0.03678 0.03697 0.03872 0.03975 0.04130 0.04307 0.04394 0.04425 0.04544 0.04630 0.04729 0.04792 0.04950 0.05096 0.05182 0.05226 0.05356 0.05428 0.05448 0.05574 0.05629 0.05747 0.05761 0.05795 0.05820 0.06011 0.06041 0.06083 0.06190 0.06238 0.06280 0.06392 0.06420 0.06523 0.06600 0.06640 0.06730 0.06758 0.06830 0.06891 0.06963 0.07058 0.07098 0.07223 0.07268 0.07420 0.07617 0.07666 0.07788 0.07919 0.08133 0.08336 0.08541 0.08682 0.08972 0.09259 0.09332 0.09738 0.10069 0.10307 0.10510 0.10777 0.11778 0.11923 0.12678 0.13771 0.17270 0.20451 0.22336 0.23737 0.36402 0.38916 0.41148 0.41841 0.44187 0.44874 0.45588 0.46869 0.47804 0.48217 0.48695 0.49051 0.49404 0.49830 0.49956 0.50261 0.50389 0.50583 0.50776 0.51376 0.51751 0.52007 0.52117 0.53152 0.53823 0.54483 0.54832 0.54944 0.54999 0.55016 0.55128 0.55384 0.56598 -1.21283136e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.67095 2.73037 2.71851 2.69681 3.56821 3.31523 3.38100 1.85194 1.86808 3.31590 1.85125 3.52027 1.84827 1.86129 3.46249 3.47509 3.59368 1.85237 1.83211 3.48456 1.82318 3.45544 3.44802 1.83311 3.49904 1.85146 1.83817 3.58185 3.68117 1.85797 1.85072 1.83926 1.85257 3.44603 1.84909 1.85359 1.85091 1.85598 3.39608 3.44898 1.85745 1.83294 3.40032 1.86043 1.85944 3.48617 3.39898 1.83131 1.86153 1.82610 1.83621 1.85000 1.83648 1.88688 1.89008 1.91246 1.84871 1.95869 1.96378 2.08076 2.10542 2.06530 1.98061 1.55833 1.88459 1.81128 1.79185 2.06139 2.06211 1.65219 1.61849 2.09002 1.57016 1.62939 1.79666 1.86146 1.79466 1.97876 2.16476 2.16033 1.45987 1.80274 1.57515 1.76068 1.81954 1.63052 1.77001 1.53181 1.72375 1.77091 1.81983 1.74118 1.62679 1.69174 1.82617 1.79817 1.81355 1.81395 1.67853 1.81347 1.73094 1.66739 2.69767 1.66552 1.36098 1.85900 1.52810 1.64415 1.64462 1.67631 1.82835 1.83363 1.66058 1.81838 1.90624 1.71532 1.82049 2.97692 2.96238 2.77636 2.92239 3.15131 2.89242 3.11232 3.04633 2.87664 3.02010 2.93500 3.06449 3.02085 3.00985 2.96418 2.93634 3.13635 3.00701 3.04417 3.16781 3.08357 2.93349 3.09956 3.07060 3.11721 3.24217 3.04698 2.91659 2.99795 3.01159 3.24819 2.94199 3.19783 3.17145 3.30119 3.30392 2.98671 3.12537 3.07475 3.08757 -0.86133 -2.88408 1.24982 0.87443 -1.00402 -3.13254 -1.22191 -3.10037 1.05430 2.97815 1.09969 -1.02882 0.30352 -1.54303 -0.33198 -2.42617 1.75826 1.80987 -0.28432 -2.38308 -2.65418 1.53482 -0.56394 -0.49355 -2.21607 -2.71394 1.84673 1.67759 -0.04493 2.40530 -1.10189 0.75333 -1.52296 1.25303 3.10825 0.12246 2.89845 -1.52951 1.40471 -0.39451 3.06165 1.26243 -0.21098 -2.01019 3.09211 -1.47619 -1.36288 0.35201 0.26369 1.97858 3.05819 1.35213 1.23370 -0.47236 -0.42381 -2.12987 0.37923 -1.45206 1.99966 0.16837 -1.59772 0.17151 2.57270 -1.94126 0.36308 2.13232 2.10336 -2.35752 -0.18675 1.63556 -1.68406 0.13825 -0.25231 1.53761 2.07772 -2.41554 -2.00434 -0.21442 -0.05541 1.70767 -1.80690 -0.04381 0.15178 1.89184 -1.64961 0.09045 2.97910 -1.77059 -1.47761 0.05589 0.61369 -3.07495 1.57546 -1.08974 1.50481 -0.12797 1.65723 -0.03336 -0.16878 -1.85937 1.40453 -0.24845 -0.43248 -2.08547 0.42620 -1.44960 2.25385 0.37804 0.08494 2.94055 1.44528 -1.73389 1.12172 -0.37355 1.41000 -0.42018 -1.00418 -2.83435 0.57711 -1.25307 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 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0.00024 -0.00012 0.00005 -0.00007 0.00010 0.00005 0.00004 -0.00004 -0.00007 0.00011 0.00002 0.00007 -0.00003 -0.00019 0.00010 -0.00000 0.00010 -0.00031 -0.00010 -0.00032 -0.00005 0.00007 0.00009 -0.00017 -0.00003 -0.00003 -0.00003 -0.00006 -0.00010 -0.00005 0.00010 -0.00008 -0.00009 -0.00026 0.00015 -0.00009 -0.00002 0.00006 0.00028 -0.00012 -0.00018 0.00002 -0.00009 0.00003 0.00013 -0.00020 -0.00008 0.00002 0.00003 0.00003 0.00003 0.00008 0.00011 -0.00017 -0.00002 -0.00011 0.00013 0.00006 0.00012 0.00059 0.00015 0.00005 0.00056 0.00012 0.00002 0.00053 0.00009 -0.00001 -0.00020 -0.00020 -0.00051 -0.00017 -0.00013 -0.00023 0.00012 0.00016 -0.00010 0.00025 0.00029 -0.00017 -0.00010 -0.00042 -0.00034 -0.00019 -0.00011 0.00018 0.00006 0.00016 -0.00017 -0.00029 -0.00019 -0.00000 -0.00012 -0.00003 0.00053 0.00064 0.00039 0.00050 0.00035 0.00046 0.00004 0.00014 -0.00013 -0.00003 0.00016 0.00025 -0.00001 -0.00009 -0.00007 -0.00015 -0.00019 -0.00027 -0.00027 -0.00023 -0.00017 -0.00014 0.00020 0.00014 0.00022 0.00016 0.00019 0.00013 0.00006 0.00015 -0.00013 -0.00003 0.00004 0.00014 -0.00035 -0.00025 -0.00033 -0.00023 -0.00012 -0.00002 -0.00003 -0.00007 -0.00020 -0.00023 0.00041 0.00034 0.00036 0.00029 -0.00002 -0.00017 -0.00002 -0.00018 -0.00008 0.00018 0.00015 -0.00008 0.00018 0.00015 0.00017 -0.00008 0.00018 -0.00007 0.00007 0.00012 0.00003 0.00008 0.00017 0.00019 -0.00011 -0.00010 0.00012 0.00008 0.00005 0.00003 -0.00001 -0.00004 -0.00011 -0.00022 -0.00040 -0.00051 -0.00035 -0.00046 0.00002 -0.00003 0.00005 -0.00004 0.00004 0.00002 0.00020 0.00003 -0.00002 0.00014 -0.00000 0.00002 -0.00001 0.00001 -0.00011 -0.00023 0.00031 -0.00000 0.00001 0.00013 -0.00000 0.00001 -0.00008 0.00000 0.00002 -0.00001 -0.00001 0.00008 -0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00012 -0.00014 0.00000 -0.00000 -0.00007 0.00001 0.00002 -0.00017 -0.00009 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00000 -0.00006 -0.00001 0.00007 -0.00009 0.00012 0.00003 -0.00009 0.00008 -0.00000 0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00006 -0.00000 -0.00002 0.00001 -0.00013 0.00001 0.00003 -0.00011 -0.00000 -0.00008 0.00000 -0.00003 -0.00001 0.00005 0.00012 0.00000 0.00001 -0.00001 -0.00013 -0.00006 0.00000 -0.00009 -0.00010 -0.00003 0.00007 0.00005 -0.00004 -0.00002 -0.00007 0.00010 0.00003 0.00001 -0.00003 0.00016 0.00001 -0.00006 0.00006 -0.00001 -0.00023 0.00009 -0.00008 0.00004 -0.00012 0.00010 0.00016 -0.00005 0.00004 -0.00003 0.00019 0.00002 -0.00001 0.00004 -0.00015 0.00016 -0.00003 -0.00015 0.00002 -0.00015 0.00005 0.00001 0.00018 -0.00015 -0.00005 0.00017 -0.00009 -0.00002 -0.00023 0.00028 0.00009 0.00014 -0.00003 -0.00007 -0.00003 0.00001 -0.00006 -0.00011 0.00007 0.00013 0.00001 0.00006 0.00004 0.00010 0.00006 -0.00006 0.00011 0.00006 -0.00005 0.00009 0.00005 -0.00006 -0.00000 0.00002 -0.00001 0.00009 0.00011 -0.00005 0.00005 0.00007 0.00008 0.00018 0.00020 0.00005 0.00012 0.00003 0.00010 0.00010 0.00017 -0.00005 -0.00010 -0.00014 -0.00007 -0.00012 -0.00016 -0.00003 -0.00008 -0.00011 -0.00015 -0.00012 -0.00019 -0.00016 -0.00016 -0.00013 -0.00027 -0.00012 -0.00021 -0.00006 -0.00015 -0.00001 0.00005 0.00011 -0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00003 0.00006 0.00001 0.00015 0.00005 0.00003 -0.00007 0.00014 0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00006 -0.00001 -0.00009 -0.00003 -0.00006 -0.00001 0.00007 0.00008 0.00022 0.00023 -0.00019 -0.00017 -0.00017 -0.00014 -0.00002 -0.00003 -0.00003 -0.00003 -0.00026 -0.00010 -0.00002 -0.00029 -0.00013 -0.00005 -0.00004 0.00007 -0.00002 0.00009 0.00003 -0.00006 0.00008 -0.00002 0.00018 0.00018 0.00003 0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00020 -0.00021 -0.00006 -0.00007 -0.00016 -0.00017 0.00009 -0.00008 0.00009 0.00003 0.00069 0.00015 0.00021 0.00004 -0.00003 0.00023 -0.00002 0.00038 -0.00000 0.00002 -0.00007 -0.00042 0.00047 -0.00000 0.00006 0.00034 0.00000 0.00004 0.00003 0.00001 0.00021 0.00003 0.00001 0.00002 -0.00010 -0.00004 0.00003 0.00003 -0.00002 0.00031 0.00000 0.00002 0.00003 0.00003 -0.00043 -0.00026 -0.00003 0.00001 -0.00017 0.00000 0.00000 -0.00042 -0.00010 -0.00002 0.00003 0.00002 -0.00000 0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00004 0.00007 -0.00009 0.00018 0.00003 0.00007 -0.00015 0.00029 -0.00035 0.00021 -0.00007 -0.00037 0.00038 0.00000 0.00027 -0.00009 -0.00009 0.00014 -0.00012 0.00004 -0.00018 -0.00001 0.00025 -0.00002 -0.00012 0.00004 -0.00009 0.00001 0.00000 0.00002 -0.00018 -0.00015 -0.00015 -0.00002 -0.00002 -0.00004 -0.00003 0.00020 -0.00011 0.00009 0.00003 -0.00042 0.00005 0.00007 -0.00006 0.00014 -0.00015 0.00012 -0.00002 0.00006 0.00003 -0.00003 0.00005 -0.00004 0.00012 -0.00001 0.00024 -0.00002 -0.00025 0.00016 -0.00001 -0.00013 -0.00022 -0.00018 -0.00028 -0.00017 0.00016 0.00025 -0.00022 0.00001 -0.00006 0.00016 -0.00005 -0.00011 -0.00001 -0.00004 0.00008 -0.00012 -0.00041 0.00017 -0.00023 0.00004 0.00006 0.00045 -0.00027 -0.00023 0.00019 -0.00018 0.00000 -0.00010 0.00008 0.00001 0.00016 -0.00000 -0.00005 0.00000 0.00009 0.00005 -0.00028 0.00005 0.00001 0.00014 0.00012 0.00016 0.00069 0.00021 -0.00001 0.00067 0.00018 -0.00003 0.00062 0.00014 -0.00007 -0.00021 -0.00018 -0.00052 -0.00008 -0.00002 -0.00028 0.00017 0.00022 -0.00002 0.00043 0.00049 -0.00013 0.00003 -0.00040 -0.00024 -0.00009 0.00006 0.00013 -0.00004 0.00002 -0.00024 -0.00041 -0.00035 -0.00003 -0.00020 -0.00014 0.00039 0.00051 0.00021 0.00034 0.00020 0.00032 -0.00022 0.00001 -0.00033 -0.00009 0.00001 0.00024 0.00004 0.00002 -0.00010 -0.00012 -0.00025 -0.00027 -0.00024 -0.00026 -0.00011 -0.00012 0.00035 0.00019 0.00025 0.00009 0.00033 0.00017 0.00002 0.00014 -0.00015 -0.00003 0.00008 0.00020 -0.00041 -0.00025 -0.00042 -0.00026 -0.00019 -0.00003 0.00004 0.00002 0.00002 -0.00000 0.00022 0.00018 0.00019 0.00015 -0.00004 -0.00020 -0.00005 -0.00021 -0.00034 0.00008 0.00013 -0.00037 0.00005 0.00010 0.00013 -0.00001 0.00016 0.00002 0.00010 0.00006 0.00011 0.00007 0.00035 0.00036 -0.00009 -0.00007 0.00006 0.00005 0.00003 -0.00002 -0.00003 -0.00005 -0.00031 -0.00043 -0.00046 -0.00058 -0.00051 -0.00063 2.67104 2.73028 2.71861 2.69685 3.56889 3.31538 3.38121 1.85199 1.86805 3.31613 1.85122 3.52064 1.84827 1.86131 3.46243 3.47468 3.59415 1.85237 1.83217 3.48491 1.82318 3.45548 3.44806 1.83312 3.49925 1.85149 1.83818 3.58186 3.68106 1.85793 1.85075 1.83929 1.85255 3.44633 1.84910 1.85361 1.85094 1.85600 3.39565 3.44872 1.85743 1.83295 3.40015 1.86043 1.85945 3.48575 3.39888 1.83129 1.86157 1.82611 1.83621 1.85003 1.83652 1.88687 1.89008 1.91245 1.84875 1.95876 1.96369 2.08093 2.10545 2.06538 1.98046 1.55863 1.88424 1.81148 1.79178 2.06103 2.06250 1.65219 1.61876 2.08993 1.57007 1.62954 1.79654 1.86150 1.79447 1.97876 2.16501 2.16031 1.45975 1.80278 1.57507 1.76069 1.81954 1.63054 1.76983 1.53166 1.72359 1.77089 1.81981 1.74113 1.62677 1.69194 1.82607 1.79825 1.81357 1.81353 1.67858 1.81354 1.73089 1.66753 2.69752 1.66564 1.36096 1.85906 1.52813 1.64412 1.64467 1.67626 1.82847 1.83363 1.66081 1.81836 1.90599 1.71548 1.82048 2.97679 2.96216 2.77618 2.92212 3.15113 2.89258 3.11257 3.04611 2.87665 3.02004 2.93517 3.06444 3.02074 3.00984 2.96413 2.93642 3.13624 3.00660 3.04433 3.16758 3.08360 2.93356 3.10001 3.07033 3.11698 3.24236 3.04680 2.91659 2.99785 3.01167 3.24821 2.94216 3.19783 3.17140 3.30119 3.30401 2.98677 3.12510 3.07480 3.08758 -0.86119 -2.88396 1.24998 0.87512 -1.00381 -3.13254 -1.22125 -3.10019 1.05427 2.97877 1.09984 -1.02889 0.30331 -1.54321 -0.33250 -2.42624 1.75824 1.80959 -0.28415 -2.38285 -2.65419 1.53525 -0.56345 -0.49368 -2.21604 -2.71433 1.84649 1.67750 -0.04486 2.40543 -1.10193 0.75335 -1.52320 1.25262 3.10790 0.12243 2.89825 -1.52965 1.40509 -0.39400 3.06186 1.26277 -0.21078 -2.00987 3.09188 -1.47618 -1.36321 0.35192 0.26370 1.97883 3.05823 1.35215 1.23359 -0.47248 -0.42407 -2.13014 0.37899 -1.45232 1.99955 0.16824 -1.59737 0.17170 2.57295 -1.94117 0.36341 2.13248 2.10338 -2.35738 -0.18690 1.63552 -1.68398 0.13844 -0.25273 1.53735 2.07730 -2.41581 -2.00452 -0.21444 -0.05537 1.70768 -1.80687 -0.04382 0.15200 1.89201 -1.64942 0.09060 2.97906 -1.77079 -1.47766 0.05568 0.61335 -3.07487 1.57559 -1.09011 1.50485 -0.12788 1.65736 -0.03337 -0.16862 -1.85935 1.40463 -0.24840 -0.43237 -2.08540 0.42655 -1.44924 2.25376 0.37797 0.08500 2.94060 1.44532 -1.73391 1.12168 -0.37360 1.40969 -0.42061 -1.00464 -2.83494 0.57661 -1.25369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001379 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.986464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.4134 1.4448 1.4386 1.4271 1.8882 1.7543 1.7891 0.98 0.9885 1.7547 0.9796 1.8628 0.9781 0.985 1.8323 1.8389 1.9017 0.9802 0.9695 1.844 0.9648 1.8285 1.8246 0.97 1.8516 0.9798 0.9727 1.8954 1.948 0.9832 0.9794 0.9733 0.9803 1.8236 0.9785 0.9809 0.9795 0.9821 1.7971 1.8251 0.9829 0.97 1.7994 0.9845 0.984 1.8448 1.7987 0.9691 0.9851 0.9663 0.9717 0.979 0.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 1 12 12 22 9 9 9 12 12 29 9 9 11 6 6 6 15 15 19 7 7 17 19 19 20 7 7 22 25 25 26 6 6 28 31 31 32 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 5 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 47 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 36 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 6 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 -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 -2 170.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7321 159.074 167.4407 180.5566 165.7234 178.323 174.5419 164.8193 173.0389 168.1632 175.5822 173.0817 172.4517 169.8349 168.2399 179.6999 172.2891 174.4178 181.5023 176.6753 168.0769 177.5915 175.9323 178.6029 185.7627 174.5793 167.1083 171.7697 172.5513 186.1078 168.5638 183.222 181.7108 189.1442 189.3004 171.1261 179.0706 176.1702 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 1 12 12 47 47 1 1 1 12 12 12 22 22 22 12 12 29 29 31 31 9 9 12 12 31 31 9 9 12 12 29 29 9 9 13 13 6 6 15 15 46 46 15 15 19 19 46 46 6 6 15 15 19 19 17 17 26 26 7 7 17 17 19 19 20 20 19 19 19 23 23 23 25 25 26 26 31 31 32 32 31 31 41 41 34 34 34 35 35 35 20 20 38 38 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 24 24 24 24 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 10 10 10 10 10 10 27 27 27 27 27 27 30 30 30 30 30 30 42 42 42 42 18 18 18 18 18 18 27 27 27 27 27 27 45 45 45 45 45 45 21 21 21 21 24 24 24 24 21 21 21 21 36 36 36 36 36 36 33 33 33 33 39 39 39 39 45 45 45 45 36 36 36 36 36 36 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 7 23 7 23 7 23 20 37 38 20 37 38 20 37 38 11 13 11 13 11 13 6 28 6 28 6 28 32 41 32 41 32 41 43 44 43 44 20 23 20 23 20 23 28 29 28 29 28 29 32 48 32 48 32 48 22 23 22 23 25 34 25 34 7 22 7 22 37 38 47 37 38 47 35 38 35 38 37 40 37 40 46 48 46 48 20 37 47 20 37 47 40 41 40 41 40 -49.3506 -165.2459 71.6093 50.1013 -57.5263 -179.4811 -70.0106 -177.6381 60.4071 170.6354 63.0078 -58.947 17.3901 -88.4092 -19.021 -139.0091 100.7408 103.6979 -16.2901 -136.5402 -152.0731 87.9389 -32.3112 -28.2783 -126.9714 -155.4971 105.8098 96.1191 -2.5741 137.8133 -63.1339 43.1626 -87.2594 71.7934 178.0899 7.0164 166.0692 -87.6343 80.4837 -22.6038 175.4196 72.3321 -12.0882 -115.1757 177.1646 -84.5795 -78.0871 20.1688 15.1086 113.3645 175.2214 77.4714 70.6856 -27.0644 -24.2827 -122.0326 21.7285 -83.1969 114.572 9.6466 -91.5426 9.827 147.4046 -111.2257 20.8031 122.1727 120.5136 -135.076 -10.6999 93.7104 -96.4893 7.921 -14.4564 88.0984 119.0448 -138.4004 -114.84 -12.2852 -3.175 97.8421 -103.5275 -2.5104 8.6963 108.3943 -94.5156 5.1824 170.6899 -101.4473 -84.6606 3.2021 35.1618 -176.1814 90.2671 -62.4376 86.2191 -7.3323 94.9524 -1.9114 -9.6703 -106.534 80.4735 -14.2354 -24.7796 -119.4884 24.4194 -83.0562 129.1359 21.6602 4.8668 168.4811 82.8087 -99.3446 64.2696 -21.4027 80.787 -24.0745 -57.535 -162.3966 33.0661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0592290528 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 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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:-.7619,-1.8802,-.1215;-1.3761,-2.2852,-1.3283;-1.7399,-1.9833,.9369;.2699,-2.8295,.2007;-.2581,-.5526,-.2635;1.1859,3.3207,-1.484;2.3001,-1.7244,-1.9448;-1.8562,1.4337,-1.265;-2.5561,.9211,-1.7167;-3.6111,-.5776,-2.2239;-3.9799,-.6241,-1.3169;-1.2789,.7285,-.8915;-2.8611,-1.1907,-2.1851;1.7061,3.6623,-.716;2.1197,4.4843,-1.0059;2.5656,-2.601,-1.5973;1.8271,-2.8438,-1.017;2.896,1.2921,.1362;2.6362,2.1867,-.1672;2.2031,1.0444,.7724;1.6966,.0298,-2.1149;.9181,-.226,-1.5715;2.2722,.4513,-1.4439;4.1665,-1.2765,.312;3.8812,-.3572,.1675;3.7064,-1.7852,-.3884;.3073,2.4406,-2.722;.8383,1.6196,-2.6825;-.5345,2.1805,-2.2909;-2.2299,2.4577,1.3191;-2.2269,2.132,.3954;-1.324,2.8151,1.4464;2.2358,-2.0161,2.2013;2.9729,-1.7718,1.5986;1.5801,-2.4239,1.6142;.9311,.4161,2.1073;.0389,.3319,2.5148;1.4087,-.4214,2.304;-1.7228,.2012,2.8531;-1.8491,-.5686,2.2782;-1.9917,.9725,2.3024;-4.2655,-.7274,.5019;-4.0889,.1625,.8347;-3.4487,-1.2187,.6906;.4239,3.2517,1.7381;.8495,3.4667,.8831;.1886,-.2163,.5414;.7555,2.3643,1.955; 0.2346342 0.2042922 0.1701714 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= 609 609 609 609 609 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= 9.23D-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= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 4.96084212e-01 1.96001654e+00 -2.41052521e-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 -0.008380212 -0.000763584 0.004265329 0.003668577 0.009942654 -0.002055916 -0.003046388 -0.003397539 -0.009936672 0.006842833 -0.006514615 0.007435242 -0.002582905 0.001066854 0.001621870 -0.000171971 0.000998373 0.000216667 -0.003214585 0.002463343 -0.000400399 -0.003273439 0.000858680 -0.000226313 -0.000267629 0.000583790 -0.000299657 -0.001663698 0.002499424 -0.000837437 -0.000099526 -0.001764988 -0.001642909 0.003324162 -0.001707460 0.000696194 0.003464068 -0.000014405 0.002326412 0.000216699 -0.001930305 -0.000620808 -0.002198436 0.000724005 0.001706829 0.002121086 -0.000651787 0.003257409 0.001495068 -0.000715821 -0.005111967 0.002381212 -0.001117218 0.003635839 -0.001995449 0.000858854 -0.000620116 0.000687901 -0.001845893 -0.004322315 -0.000182929 0.002394761 0.002516360 0.000979148 -0.000466444 -0.003790377 -0.000901156 -0.000778501 0.000803030 0.001079477 -0.003206082 0.001112580 -0.004566987 0.001752789 -0.000170785 0.001502038 0.001788389 0.000047569 -0.001724576 0.002250537 0.001238166 0.003671298 -0.001494451 0.001905122 0.000176806 -0.000100065 -0.003090106 -0.001235483 -0.000736902 -0.003420154 0.001753921 0.003209657 0.000996565 -0.001433312 -0.000486897 0.001736232 -0.000667592 -0.002782359 -0.000560912 -0.000038957 0.000023738 0.001732629 0.003204604 0.002424100 -0.002087993 -0.003135882 -0.000036947 0.002805088 -0.000138060 -0.000560380 -0.000102659 0.000015948 -0.000609910 -0.000431286 -0.001484203 -0.002252369 -0.000013508 0.004096292 0.001490302 -0.001425586 -0.000773592 0.000867850 -0.000345909 0.000440156 0.002050230 -0.002975928 -0.004002413 -0.001173782 0.000425256 0.003556971 -0.002956644 0.003994478 -0.002735562 0.000066198 -0.002677501 0.000394075 0.002086680 0.002760084 0.001818543 0.000818732 -0.000695520 0.003024062 -0.003154588 0.000627782 0.009942654 0.002641617 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49983900955 -1471.49983982247 -0.000000812918 -1471.49983981872 0.000000003745 -1471.49983983365 -0.000000014922 -1471.49983983367 -0.000000000020 -1471.49983983 5 1.466657762084e+03 -7.762029042672e+03 2.693576731402e+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) PT71968.500S Wed Nov 6 01:25:56 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 1.046858 -0.448179 -0.473996 -0.475042 -1.024663 0.425331 0.381920 -0.935171 0.457593 -0.707231 0.378482 0.459976 0.310802 -0.803324 0.352639 -0.686555 0.303325 -0.838676 0.465012 0.372394 -0.785272 0.363988 0.398433 -0.745125 0.347642 0.403861 -0.752064 0.365198 0.397948 -0.794128 0.388594 0.393691 -0.727888 0.418079 0.307924 -0.984552 0.443270 0.466049 -0.688396 0.291732 0.392157 -0.593645 0.300189 0.298426 -0.680887 0.399922 0.512841 0.300522 -1.00000 -24.64993 -24.64837 -24.64489 -19.13015 -19.12821 -19.12127 -19.12024 -19.11918 -19.11853 -19.11832 -19.11820 -19.11754 -19.11752 -19.11614 -19.11586 -19.11446 -19.11393 -19.11054 -6.85674 -1.20023 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2.35433 2.37082 2.37872 2.38299 2.39038 2.40237 2.41194 2.43972 2.44195 2.45774 2.46026 2.48165 2.49415 2.54767 2.55389 2.61641 2.65433 2.66556 2.68113 2.69479 2.69642 2.71197 2.71694 2.72708 2.73067 2.74462 2.75270 2.75654 2.76672 2.76985 2.77646 2.78546 2.78946 2.80267 2.82115 2.83265 2.84790 2.85233 2.87377 2.89529 2.90472 2.93487 2.97493 3.08510 3.08976 3.09227 3.09679 3.09804 3.10503 3.10796 3.10985 3.11919 3.12038 3.12956 3.13299 3.13669 3.14106 3.14574 3.14729 3.15060 3.15159 3.16062 3.16317 3.16839 3.17053 3.17481 3.18151 3.18363 3.19510 3.20357 3.21688 3.22259 3.23648 3.27870 3.30865 3.31048 3.33013 3.33670 3.34430 3.34648 3.35342 3.36237 3.36685 3.37437 3.38578 3.39117 3.40001 3.43108 3.56990 3.68577 3.69445 3.70661 3.71576 3.71693 3.72328 3.74067 3.75247 3.76091 3.76745 3.77996 3.78816 3.79337 3.80006 3.80913 3.82023 3.83905 3.84949 3.85910 3.87761 3.89268 3.90731 3.91826 3.92206 3.92671 3.92917 3.93306 3.93612 3.94426 3.95068 3.95203 3.95945 3.96470 3.98422 3.99781 4.00755 4.02130 4.06261 4.09973 4.21027 4.23791 4.39115 4.65188 4.66908 5.02000 5.02505 5.03344 5.03895 5.04650 5.05104 5.05491 5.05602 5.06443 5.07092 5.09484 5.14907 5.15716 5.20887 5.23959 5.35843 5.36975 5.38279 5.38933 5.41661 5.42579 5.43663 5.44485 5.46307 5.46522 5.47530 5.48845 5.50496 5.53058 5.59282 5.64037 5.65349 5.67166 5.67888 5.69495 5.69894 5.70545 5.71238 5.72356 5.73103 5.74822 5.75939 5.77907 5.80977 5.85928 6.37612 6.41033 6.44158 6.44675 6.45305 6.48437 6.52672 6.66001 6.71894 14.58704 49.89863 49.91006 49.91483 49.92318 49.92570 49.92994 49.93101 49.94045 49.95135 49.95515 49.96741 49.96941 49.97602 49.99465 50.01645 66.85183 66.87454 66.88413 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 1.012538 -0.440121 -0.449515 -0.446681 -0.955319 0.407367 0.369074 -0.865555 0.406734 -0.709877 0.372443 0.433846 0.323724 -0.788313 0.359689 -0.700362 0.311077 -0.815733 0.443404 0.382782 -0.746168 0.357677 0.363301 -0.761123 0.376280 0.385043 -0.752932 0.372673 0.385744 -0.764683 0.371114 0.383598 -0.719527 0.398380 0.309315 -0.975753 0.432678 0.454656 -0.708022 0.305749 0.382050 -0.613753 0.306194 0.299864 -0.729890 0.398154 0.491752 0.346428 -1.00000 7.14150661e-01 2.02162533e+00 -4.95076724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8152 5.1385 -1.2584 5.5930 -191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123 -14.8320 15.6967 -0.8647 20.8514 -6.7304 -10.4123 -13.6642 54.3234 -5.0035 31.7920 94.6787 -3.0072 21.4596 -17.0675 -34.4829 -0.4839 -5298.5218 -3086.6393 -2546.4941 188.4620 -178.2255 377.7397 -246.4487 -16.5947 47.5177 -1311.3506 -1289.8142 -1095.7075 -79.8870 -21.9981 95.0296 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4998398 8.266E-9 1.356E-5 6.3205684,-4.9270998,-1.3934686,-2.6200616,-17.415317,10.542977 C01 [X(B1F3H29O15)] -1.8296944 0.5249777 1.1039465 -0.000051958 -0.000001930 0.000012022 0.000017827 0.000004628 -0.000009061 0.000005772 0.000003531 -0.000008810 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7737,.0686,-.8817;2.3886,1.3287,-1.0597;1.5977,-.5331,-2.1835;2.6897,-.7848,-.1731;.5355,.2339,-.1917;-2.9087,1.4572,2.0926;2.1743,.5719,2.6268;-1.2814,2.1007,-1.038;-.7249,2.6904,-1.5849;.7861,3.296,-2.5681;.6205,2.6073,-3.2456;-.6395,1.4179,-.735;1.418,2.8662,-1.9715;-3.3747,.6201,2.336;-4.0932,.8666,2.9308;2.9717,.0028,2.6296;3.0458,-.2817,1.7052;-1.1743,-1.021,2.8104;-1.9982,-.4909,2.7992;-1.1047,-1.3745,1.9069;.4644,1.2623,2.3627;.5568,1.0245,1.4132;-.0562,.5058,2.7031;1.3663,-2.1142,3.5804;.4836,-1.7141,3.4908;1.9846,-1.3905,3.3458;-1.8381,2.7648,1.6203;-1.0157,2.3826,1.9876;-1.7215,2.6524,.6529;-2.8447,.0789,-2.1929;-2.3324,.8588,-1.8951;-3.1701,-.3228,-1.3578;1.5842,-3.2134,1.0136;1.5132,-2.9079,1.9452;2.0692,-2.4998,.5706;-.8424,-2.2049,.1644;-.8952,-2.2461,-.8178;-.0399,-2.7121,.4229;-.9364,-1.8983,-2.5821;-.0712,-1.462,-2.5891;-1.5884,-1.1619,-2.5274;.3233,1.05,-4.1873;-.6055,.8346,-4.0296;.8084,.4797,-3.5679;-3.5607,-1.1835,.2035;-3.5673,-.5345,.9363;.0629,-.6093,-.0302;-2.7218,-1.6615,.3135; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF2 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7737,.0686,-.8817;2.3886,1.3287,-1.0597;1.5977,-.5331,-2.1835;2.6897,-.7848,-.1731;.5355,.2339,-.1917;-2.9087,1.4572,2.0926;2.1743,.5719,2.6268;-1.2814,2.1007,-1.038;-.7249,2.6904,-1.5849;.7861,3.296,-2.5681;.6205,2.6073,-3.2456;-.6395,1.4179,-.735;1.418,2.8662,-1.9715;-3.3747,.6201,2.336;-4.0932,.8666,2.9308;2.9717,.0028,2.6296;3.0458,-.2817,1.7052;-1.1743,-1.021,2.8104;-1.9982,-.4909,2.7992;-1.1047,-1.3745,1.9069;.4644,1.2623,2.3627;.5568,1.0245,1.4132;-.0562,.5058,2.7031;1.3663,-2.1142,3.5804;.4836,-1.7141,3.4908;1.9846,-1.3905,3.3458;-1.8381,2.7648,1.6203;-1.0157,2.3826,1.9876;-1.7214,2.6524,.6529;-2.8447,.0789,-2.1929;-2.3324,.8588,-1.8951;-3.1701,-.3228,-1.3578;1.5842,-3.2134,1.0136;1.5132,-2.9079,1.9452;2.0692,-2.4998,.5706;-.8424,-2.2049,.1644;-.8952,-2.2461,-.8178;-.0399,-2.7121,.4229;-.9364,-1.8983,-2.5821;-.0712,-1.462,-2.5891;-1.5884,-1.1619,-2.5274;.3233,1.05,-4.1873;-.6055,.8346,-4.0296;.8084,.4797,-3.5679;-3.5607,-1.1835,.2035;-3.5673,-.5345,.9363;.0629,-.6093,-.0302;-2.7218,-1.6615,.3135; Optimization 14H2OBF3OH CONF2 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/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 3 5 5 5 6 6 7 7 8 8 8 8 9 10 10 11 14 14 14 16 16 18 18 18 20 21 21 24 24 24 27 27 30 30 30 32 33 33 33 36 36 36 37 39 39 42 42 45 45 2 3 4 5 44 12 22 47 14 27 16 21 9 12 29 31 10 11 13 42 15 19 46 17 26 19 20 23 36 22 23 25 26 34 28 29 31 32 41 45 34 35 38 37 38 47 39 40 41 43 44 46 48 1.4134 1.4448 1.4386 1.4271 1.8882 1.7543 1.7891 0.98 0.9885 1.7547 0.9796 1.8628 0.9781 0.985 1.8323 1.8389 1.9017 0.9802 0.9695 1.844 0.9648 1.8285 1.8246 0.97 1.8516 0.9798 0.9727 1.8954 1.948 0.9832 0.9794 0.9733 0.9803 1.8236 0.9785 0.9809 0.9795 0.9821 1.7971 1.8251 0.9829 0.97 1.7994 0.9845 0.984 1.8448 1.7987 0.9691 0.9851 0.9663 0.9717 0.979 0.9718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 1 1 12 12 22 9 9 9 12 12 29 9 9 11 6 6 6 15 15 19 7 7 17 19 19 20 7 7 22 25 25 26 6 6 28 31 31 32 34 34 35 20 20 20 37 37 38 37 37 40 11 11 43 32 32 46 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 44 12 22 47 22 47 47 12 29 31 29 31 31 11 13 13 15 19 46 19 46 46 17 26 26 20 23 23 22 23 23 26 34 34 28 29 29 32 41 41 35 38 38 37 38 47 38 47 47 40 41 41 43 44 44 46 48 48 108.11 108.2936 109.5759 105.9232 112.2247 112.5164 119.2187 120.6318 118.3332 113.4808 89.286 107.9793 103.7787 102.6657 118.1092 118.1505 94.6636 92.7327 119.7492 89.9636 93.3574 102.9413 106.654 102.8262 113.3748 124.0315 123.778 83.6445 103.2892 90.2496 100.8794 104.2521 93.4218 101.4141 87.766 98.7635 101.4656 104.2686 99.762 93.2084 96.9295 104.6321 103.0274 103.9086 103.9318 96.1727 103.9043 99.1757 95.5347 154.565 95.4275 77.9786 106.513 87.5539 94.2031 94.2297 96.0454 104.757 105.0595 95.144 104.1854 109.2195 98.2805 104.3064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 5 14 16 8 10 5 14 18 5 18 16 8 8 30 24 36 33 30 3 14 5 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 47 6 7 9 11 12 19 20 22 23 26 29 31 32 34 37 38 41 44 46 47 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 36 27 21 10 42 8 18 36 21 21 24 27 30 45 33 39 36 39 42 45 36 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 6 16 1 1 1 6 2 7 6 3 6 7 3 4 2 1 1 1 6 1 6 -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 -2 170.5648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7321 159.074 167.4407 180.5566 165.7234 178.323 174.5419 164.8193 173.0389 168.1632 175.5822 173.0817 172.4517 169.8349 168.2399 179.6999 172.2891 174.4178 181.5023 176.6753 168.0769 177.5915 175.9323 178.6029 185.7627 174.5793 167.1083 171.7697 172.5513 186.1078 168.5638 183.222 181.7108 189.1442 189.3004 171.1261 179.0706 176.1702 176.9046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 22 22 22 47 47 47 1 1 12 12 47 47 1 1 1 12 12 12 22 22 22 12 12 29 29 31 31 9 9 12 12 31 31 9 9 12 12 29 29 9 9 13 13 6 6 15 15 46 46 15 15 19 19 46 46 6 6 15 15 19 19 17 17 26 26 7 7 17 17 19 19 20 20 19 19 19 23 23 23 25 25 26 26 31 31 32 32 31 31 41 41 34 34 34 35 35 35 20 20 38 38 47 47 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 24 24 24 24 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 3 3 3 5 5 5 5 5 5 5 5 5 42 42 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 10 10 10 10 10 10 27 27 27 27 27 27 30 30 30 30 30 30 42 42 42 42 18 18 18 18 18 18 27 27 27 27 27 27 45 45 45 45 45 45 21 21 21 21 24 24 24 24 21 21 21 21 36 36 36 36 36 36 33 33 33 33 39 39 39 39 45 45 45 45 36 36 36 36 36 36 39 39 39 39 39 39 44 44 44 12 22 47 12 22 47 12 22 47 11 43 9 29 31 9 29 31 9 29 31 7 23 7 23 7 23 20 37 38 20 37 38 20 37 38 11 13 11 13 11 13 6 28 6 28 6 28 32 41 32 41 32 41 43 44 43 44 20 23 20 23 20 23 28 29 28 29 28 29 32 48 32 48 32 48 22 23 22 23 25 34 25 34 7 22 7 22 37 38 47 37 38 47 35 38 35 38 37 40 37 40 46 48 46 48 20 37 47 20 37 47 40 41 40 41 40 41 -49.3506 -165.2459 71.6093 50.1013 -57.5263 -179.4811 -70.0106 -177.6381 60.4071 170.6354 63.0078 -58.947 17.3901 -88.4092 -19.021 -139.0091 100.7408 103.6979 -16.2901 -136.5402 -152.0731 87.9389 -32.3112 -28.2783 -126.9714 -155.4971 105.8098 96.1191 -2.5741 137.8133 -63.1339 43.1626 -87.2594 71.7934 178.0899 7.0164 166.0692 -87.6343 80.4837 -22.6038 175.4196 72.3321 -12.0882 -115.1757 177.1646 -84.5795 -78.0871 20.1688 15.1086 113.3645 175.2214 77.4714 70.6856 -27.0644 -24.2827 -122.0326 21.7285 -83.1969 114.572 9.6466 -91.5426 9.827 147.4046 -111.2257 20.8031 122.1727 120.5136 -135.076 -10.6999 93.7104 -96.4893 7.921 -14.4564 88.0984 119.0448 -138.4004 -114.84 -12.2852 -3.175 97.8421 -103.5275 -2.5104 8.6963 108.3943 -94.5156 5.1824 170.6899 -101.4473 -84.6606 3.2021 35.1618 -176.1814 90.2671 -62.4376 86.2191 -7.3323 94.9524 -1.9114 -9.6703 -106.534 80.4735 -14.2354 -24.7796 -119.4884 24.4194 -83.0562 129.1359 21.6602 4.8668 168.4811 82.8087 -99.3446 64.2696 -21.4027 80.787 -24.0745 -57.535 -162.3966 33.0661 -71.7954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00073 0.00078 0.00135 0.00153 0.00165 0.00211 0.00238 0.00244 0.00254 0.00269 0.00308 0.00330 0.00353 0.00364 0.00383 0.00387 0.00421 0.00445 0.00466 0.00469 0.00480 0.00529 0.00539 0.00595 0.00598 0.00610 0.00640 0.00679 0.00705 0.00709 0.00757 0.00779 0.00821 0.00831 0.00839 0.00901 0.00910 0.00954 0.00957 0.00983 0.00994 0.01021 0.01069 0.01090 0.01127 0.01148 0.01176 0.01222 0.01246 0.01258 0.01338 0.01354 0.01396 0.01407 0.01437 0.01442 0.01499 0.01526 0.01545 0.01568 0.01636 0.01644 0.01685 0.01755 0.01853 0.01950 0.02030 0.02049 0.02080 0.02220 0.02246 0.02315 0.02501 0.02617 0.02642 0.02814 0.03054 0.03171 0.03595 0.03670 0.03912 0.04157 0.04271 0.04415 0.04902 0.05001 0.05398 0.05546 0.05628 0.05701 0.05788 0.06007 0.06333 0.06414 0.06546 0.07337 0.07449 0.08131 0.08331 0.08788 0.11657 0.13795 0.16827 0.18590 0.20362 0.22746 0.25116 0.31219 0.36373 0.38129 0.39962 0.40325 0.42342 0.43426 0.43923 0.44179 0.44550 0.44962 0.45199 0.45309 0.45786 0.45975 0.46264 0.46711 0.47150 0.47457 0.47720 0.48010 0.48164 0.48518 0.48799 0.49532 0.49960 0.50321 0.50575 0.50644 0.52288 0.52820 Angle between quadratic step and forces= 67.00 degrees. 1 2 3 0.00144154 0.00000237 0.00000000 0.00000126 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.67095 2.73037 2.71851 2.69681 3.56821 3.31523 3.38100 1.85194 1.86808 3.31590 1.85125 3.52027 1.84827 1.86129 3.46249 3.47509 3.59368 1.85237 1.83211 3.48456 1.82318 3.45544 3.44802 1.83311 3.49904 1.85146 1.83817 3.58185 3.68117 1.85797 1.85072 1.83926 1.85257 3.44603 1.84909 1.85359 1.85091 1.85598 3.39608 3.44898 1.85745 1.83294 3.40032 1.86043 1.85944 3.48617 3.39898 1.83131 1.86153 1.82610 1.83621 1.85000 1.83648 1.88688 1.89008 1.91246 1.84871 1.95869 1.96378 2.08076 2.10542 2.06530 1.98061 1.55833 1.88459 1.81128 1.79185 2.06139 2.06211 1.65219 1.61849 2.09002 1.57016 1.62939 1.79666 1.86146 1.79466 1.97876 2.16476 2.16033 1.45987 1.80274 1.57515 1.76068 1.81954 1.63052 1.77001 1.53181 1.72375 1.77091 1.81983 1.74118 1.62679 1.69174 1.82617 1.79817 1.81355 1.81395 1.67853 1.81347 1.73094 1.66739 2.69767 1.66552 1.36098 1.85900 1.52810 1.64415 1.64462 1.67631 1.82835 1.83363 1.66058 1.81838 1.90624 1.71532 1.82049 2.97692 2.96238 2.77636 2.92239 3.15131 2.89242 3.11232 3.04633 2.87664 3.02010 2.93500 3.06449 3.02085 3.00985 2.96418 2.93634 3.13635 3.00701 3.04417 3.16781 3.08357 2.93349 3.09956 3.07060 3.11721 3.24217 3.04698 2.91659 2.99795 3.01159 3.24819 2.94199 3.19783 3.17145 3.30119 3.30392 2.98671 3.12537 3.07475 3.08757 -0.86133 -2.88408 1.24982 0.87443 -1.00402 -3.13254 -1.22191 -3.10037 1.05430 2.97815 1.09969 -1.02882 0.30352 -1.54303 -0.33198 -2.42617 1.75826 1.80987 -0.28432 -2.38308 -2.65418 1.53482 -0.56394 -0.49355 -2.21607 -2.71394 1.84673 1.67759 -0.04493 2.40530 -1.10189 0.75333 -1.52296 1.25303 3.10825 0.12246 2.89845 -1.52951 1.40471 -0.39451 3.06165 1.26243 -0.21098 -2.01019 3.09211 -1.47619 -1.36288 0.35201 0.26369 1.97858 3.05819 1.35213 1.23370 -0.47236 -0.42381 -2.12987 0.37923 -1.45206 1.99966 0.16837 -1.59772 0.17151 2.57270 -1.94126 0.36308 2.13232 2.10336 -2.35752 -0.18675 1.63556 -1.68406 0.13825 -0.25231 1.53761 2.07772 -2.41554 -2.00434 -0.21442 -0.05541 1.70767 -1.80690 -0.04381 0.15178 1.89184 -1.64961 0.09045 2.97910 -1.77059 -1.47761 0.05589 0.61369 -3.07495 1.57546 -1.08974 1.50481 -0.12797 1.65723 -0.03336 -0.16878 -1.85937 1.40453 -0.24845 -0.43248 -2.08547 0.42620 -1.44960 2.25385 0.37804 0.08494 2.94055 1.44528 -1.73389 1.12172 -0.37355 1.41000 -0.42018 -1.00418 -2.83435 0.57711 -1.25307 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 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0.00089 -0.00037 -0.00053 0.00074 0.00058 0.00159 0.00178 -0.00076 -0.00057 -0.00031 -0.00012 -0.00102 -0.00050 -0.00278 -0.00226 -0.00083 -0.00031 -0.00066 -0.00068 0.00038 0.00036 0.00059 0.00067 0.00055 0.00063 0.00020 -0.00047 0.00023 -0.00045 -0.00020 0.00017 0.00040 -0.00060 -0.00023 0.00000 -0.00067 0.00015 -0.00066 0.00016 0.00052 -0.00041 0.00090 -0.00003 0.00144 0.00138 -0.00081 -0.00088 0.00017 -0.00029 0.00008 0.00027 -0.00019 0.00018 -0.00144 -0.00171 -0.00160 -0.00187 -0.00177 -0.00204 0.00008 -0.00002 0.00018 -0.00011 0.00060 -0.00009 0.00038 0.00008 -0.00007 0.00049 -0.00008 0.00120 -0.00016 0.00006 -0.00040 -0.00158 0.00368 -0.00005 0.00007 0.00114 -0.00001 0.00060 -0.00030 0.00001 0.00069 -0.00004 0.00001 0.00145 -0.00045 -0.00007 -0.00005 0.00003 -0.00004 0.00018 -0.00003 0.00004 0.00006 0.00007 -0.00021 -0.00092 -0.00001 0.00001 0.00039 0.00006 -0.00001 -0.00073 -0.00080 -0.00002 0.00004 0.00000 -0.00001 0.00006 0.00003 -0.00008 -0.00004 0.00007 0.00001 0.00008 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3.46209 3.47351 3.59736 1.85233 1.83217 3.48570 1.82317 3.45604 3.44773 1.83312 3.49973 1.85142 1.83819 3.58330 3.68072 1.85790 1.85067 1.83930 1.85252 3.44621 1.84906 1.85363 1.85097 1.85604 3.39587 3.44806 1.85744 1.83295 3.40070 1.86049 1.85943 3.48544 3.39818 1.83129 1.86157 1.82610 1.83620 1.85006 1.83652 1.88680 1.89004 1.91253 1.84872 1.95877 1.96373 2.08093 2.10489 2.06526 1.98050 1.55965 1.88343 1.81219 1.79195 2.05836 2.06467 1.65214 1.62025 2.08980 1.56860 1.62910 1.79648 1.86155 1.79453 1.97848 2.16675 2.15911 1.45964 1.80277 1.57524 1.75962 1.81958 1.63078 1.76979 1.53121 1.72326 1.77090 1.81979 1.74120 1.62703 1.69223 1.82583 1.79831 1.81353 1.81180 1.67833 1.81350 1.73027 1.66669 2.69687 1.66633 1.36094 1.85888 1.52775 1.64407 1.64540 1.67682 1.82856 1.83337 1.66109 1.81837 1.90592 1.71576 1.82045 2.97647 2.96205 2.77521 2.92209 3.15021 2.89252 3.11285 3.04591 2.87627 3.02008 2.93582 3.06434 3.02087 3.00984 2.96416 2.93667 3.13600 3.00659 3.04463 3.16717 3.08343 2.93334 3.10010 3.06992 3.11675 3.24249 3.04647 2.91659 2.99735 3.01164 3.24797 2.94220 3.19739 3.17105 3.30107 3.30425 2.98653 3.12485 3.07465 3.08791 -0.86105 -2.88373 1.25018 0.87700 -1.00284 -3.13250 -1.21935 -3.09919 1.05434 2.98068 1.10084 -1.02882 0.30343 -1.54287 -0.33522 -2.42612 1.75835 1.80714 -0.28376 -2.38247 -2.65572 1.53657 -0.56214 -0.49426 -2.21628 -2.71493 1.84624 1.67751 -0.04450 2.40580 -1.10206 0.75303 -1.52414 1.25119 3.10628 0.12247 2.89779 -1.53031 1.40601 -0.39314 3.06227 1.26312 -0.21128 -2.01043 3.09088 -1.47678 -1.36432 0.35120 0.26442 1.97994 3.05919 1.35366 1.23309 -0.47244 -0.42528 -2.13081 0.37866 -1.45270 1.99861 0.16725 -1.59666 0.17240 2.57233 -1.94179 0.36382 2.13289 2.10495 -2.35574 -0.18751 1.63499 -1.68437 0.13813 -0.25334 1.53711 2.07495 -2.41780 -2.00516 -0.21472 -0.05608 1.70698 -1.80651 -0.04345 0.15237 1.89250 -1.64906 0.09108 2.97930 -1.77106 -1.47738 0.05544 0.61349 -3.07478 1.57585 -1.09034 1.50458 -0.12797 1.65657 -0.03321 -0.16944 -1.85921 1.40505 -0.24887 -0.43158 -2.08550 0.42764 -1.44823 2.25303 0.37716 0.08512 2.94026 1.44537 -1.73362 1.12152 -0.37337 1.40856 -0.42189 -1.00578 -2.83622 0.57534 -1.25510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005948 0.001442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.895059e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2130.3449998919 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) -0.0624733886 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413406 0.000000 1.444848 2.314062 0.000000 1.438576 2.311636 2.301644 0.000000 1.427093 2.320768 2.384111 2.382952 0.000000 5.718332 6.165540 6.523327 6.442160 4.310073 0.000000 3.567066 3.769459 4.969204 3.153711 3.277778 5.187085 0.000000 3.672523 3.750345 4.066716 4.984345 2.739085 3.586490 5.264065 0.000000 3.689364 3.438571 4.017928 5.072456 3.092665 4.451300 5.534668 0.978065 0.000000 3.772941 2.951816 3.932971 5.100216 3.884169 6.225319 6.027822 2.836280 1.901695 0.000000 3.655471 3.088529 3.456090 5.022722 3.868704 6.501882 6.406442 2.957604 2.138909 0.980234 0.000000 2.768681 3.046749 3.302968 4.031248 1.754344 3.625706 4.464867 0.984952 1.532707 2.986661 3.050532 0.000000 3.023325 2.033987 3.410591 4.263901 3.297817 6.100991 5.194227 2.957051 2.184569 0.969509 1.525277 2.803573 0.000000 6.096228 6.726671 6.817686 6.711645 4.672055 0.988543 5.556860 4.237720 5.165439 6.965856 7.146005 4.189109 6.824191 0.000000 7.042224 7.625690 7.778312 7.639959 5.619194 1.566744 6.281815 5.018102 5.921529 7.742632 7.962296 5.066570 7.642310 0.964783 0.000000 3.710670 3.963432 5.033992 2.924883 3.734666 6.081279 0.979637 5.995113 6.216946 6.529752 6.843200 5.134538 5.637624 6.383083 7.123852 0.000000 2.903983 3.266431 4.157180 1.976836 3.188307 6.215263 1.528904 5.650268 5.820339 6.013842 6.223993 4.735431 5.106492 6.514155 7.333911 0.970040 0.000000 4.848694 5.761307 5.732499 4.887495 3.675670 3.108782 3.712730 4.956487 5.770237 7.169911 7.284298 4.336315 6.685544 2.785651 3.478090 4.274325 4.424659 0.000000 5.299954 6.119291 6.144898 5.558535 3.986257 2.263475 4.309243 4.685558 5.564432 7.134477 7.279844 4.240250 6.760173 1.828538 2.499792 4.997236 5.165562 0.979751 0.000000 4.259559 5.320764 4.974163 4.367051 3.111421 3.362660 3.880535 4.558602 5.372233 6.738989 6.736400 3.872093 6.276065 3.052157 3.873263 4.362974 4.296670 0.972719 1.541213 0.000000 3.696696 3.926754 5.017553 3.946227 2.754528 3.389464 1.862846 3.913535 4.363252 5.343417 5.769460 3.292180 4.718793 3.892541 4.609899 2.818504 3.078925 2.845872 3.054301 3.101976 0.000000 2.767889 3.092379 4.055337 3.215422 1.789147 3.557863 2.072216 3.247417 3.661544 4.589413 4.920737 2.490089 3.948339 4.058580 4.893975 2.890513 2.826017 3.022079 3.278068 2.959630 0.983194 0.000000 4.048495 4.562025 5.262433 4.180614 2.967055 3.068333 2.232769 4.247452 4.858708 6.023272 6.345163 3.604491 5.440232 3.340744 4.059532 3.070198 3.352322 1.895431 2.185005 2.295339 0.979360 1.519417 0.000000 4.984060 5.867584 5.981286 4.196084 4.520140 5.765717 2.962668 6.790072 7.357840 8.210354 8.333198 5.926274 7.458526 5.612643 6.254018 2.821835 3.113736 2.870995 3.816446 3.074595 3.700899 3.899136 3.107598 0.000000 4.895049 5.796067 5.902047 4.376613 4.166262 4.849658 2.971667 6.178833 6.828126 7.867803 8.004505 5.378434 7.189462 4.654911 5.283939 3.143211 3.435895 1.921440 2.851984 2.268607 3.183010 3.438253 2.416494 0.973296 0.000000 4.477238 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4.484336 5.954383 3.931260 4.502195 6.975925 2.804548 3.418114 4.865543 4.416856 2.963322 5.097916 4.591856 5.332197 7.555951 7.072691 5.388243 5.095308 4.684923 5.753629 5.046627 5.650560 7.474787 6.826183 7.493881 4.771611 5.111632 3.997924 0.000000 4.302510 4.817349 4.179291 5.557738 3.393748 4.073353 6.390726 1.838940 2.456712 4.014776 3.687961 2.127096 4.254579 4.364155 5.137159 7.024211 6.571788 5.197776 4.895904 4.577166 5.110217 4.395483 5.142911 7.245697 6.599843 7.152854 4.029346 4.373912 3.175341 0.979459 0.000000 4.982003 5.806444 4.843301 5.996128 3.924421 3.891292 6.726096 3.089111 3.887155 5.496525 5.149517 3.133915 5.621078 3.817756 4.545255 7.329822 6.929693 4.673824 4.322270 4.003797 5.437280 4.835623 5.183980 6.940685 6.228482 7.059346 4.491835 4.811635 3.872090 0.982140 1.544798 0.000000 3.794699 5.057318 4.172059 2.920364 3.799480 6.569958 4.156835 6.376557 6.851247 7.472454 7.276657 5.426873 6.774923 6.405849 7.249439 3.857484 3.348081 3.955315 4.840840 3.377769 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3.844676 3.980946 3.358184 2.761637 3.035563 2.954622 0.000000 3.533427 4.860199 3.318804 3.924637 2.930792 5.122419 5.406406 4.369506 4.998720 6.050252 5.634457 3.673837 5.728677 4.930481 5.828227 5.647583 5.075084 3.839664 4.168931 2.868397 4.926789 4.216969 4.546821 4.947301 4.555063 5.134326 5.651822 5.413805 5.180837 3.331186 3.587009 3.027486 3.230685 3.724646 3.283337 0.984495 0.000000 3.566951 4.942013 3.771336 3.394111 3.063905 5.329309 4.532654 5.180630 5.804151 6.762048 6.495345 4.330925 6.243037 5.087748 5.960426 4.616223 4.131913 3.138077 3.796833 2.263951 4.451191 3.911399 3.943905 3.507775 3.268412 3.793243 5.887664 5.418130 5.626601 4.743309 4.835331 4.321806 1.799370 2.183560 2.124899 0.983976 1.577378 0.000000 3.755576 4.877202 2.905932 4.493492 3.525173 6.082922 6.550668 4.300621 4.700615 5.472508 4.812967 3.807491 5.349451 6.039468 6.928351 6.785908 6.070580 5.468560 5.662678 4.522549 6.033436 5.170549 5.872564 6.582115 6.239401 6.627948 6.341759 6.262076 5.638285 2.775286 3.165828 2.995052 4.583850 5.245567 4.397161 2.765104 1.798664 3.239685 0.000000 2.942957 4.022114 1.952533 3.730645 2.998601 6.204141 6.031969 4.069785 4.321824 4.834622 4.179474 3.471917 4.618644 6.285309 7.215859 6.216020 5.435918 5.528666 5.804306 4.614080 5.677023 4.753424 5.646159 6.368174 6.110366 6.281261 6.221489 6.051291 5.491984 3.197429 3.313746 3.523781 4.334419 5.016045 3.955008 2.954397 2.105099 3.261236 0.969086 0.000000 3.940284 4.916687 3.265705 4.897641 3.451810 5.472449 6.612908 3.599612 4.058876 5.051025 4.427375 3.281533 5.056972 5.479013 6.338896 6.981799 6.337626 5.355743 5.384325 4.465706 5.831298 4.991064 5.699734 6.851421 6.388840 6.878469 5.717105 5.768566 4.968002 1.797128 2.244239 2.138653 5.178117 5.716031 4.976556 2.981649 2.139808 3.674963 0.985080 1.547849 0.000000 3.740780 3.758361 2.854007 5.007998 4.083641 7.074464 7.077223 3.687371 3.249895 2.807243 1.843952 3.602871 3.067054 7.510861 8.378929 7.387871 6.626202 7.449785 7.521582 6.712384 6.554943 5.605391 6.922212 8.451990 8.162038 8.090948 6.429632 6.457326 5.493251 3.867338 3.513292 4.700382 6.842210 7.395144 6.187643 5.557886 4.868510 5.961428 3.585537 3.003280 3.361831 0.000000 4.019487 4.246068 3.183193 5.324783 4.048785 6.570665 7.218342 3.318026 3.071577 3.182910 2.293444 3.346026 3.529529 6.945190 7.785439 7.604804 6.889537 7.110043 7.094297 6.353863 6.495316 5.568747 6.763046 8.396131 8.014906 8.127511 6.096424 6.226598 5.145423 2.993086 2.745712 3.880093 6.827552 7.361649 6.279700 5.185031 4.459900 5.720479 3.110317 2.763157 2.684923 0.966328 0.000000 2.883822 3.083715 1.888214 4.082051 3.396200 6.842053 6.344242 3.659956 3.342231 2.988589 2.160002 3.316963 2.935225 7.237029 8.149198 6.581545 5.778528 6.845912 7.025618 6.088651 5.991932 5.017135 6.330372 7.624806 7.398930 7.258171 6.256480 6.149105 5.379224 3.923799 3.578657 4.621327 5.935623 6.509015 5.253069 4.884929 4.230330 5.180122 3.109877 2.345599 3.085781 0.971679 1.529103 0.000000 5.585819 6.580355 5.721034 6.274428 4.352511 3.311723 6.468785 4.186017 5.123272 6.829545 6.614308 4.022599 6.776306 2.799172 3.453244 7.068640 6.834832 3.538029 3.107864 2.995081 5.181306 4.826281 4.624253 6.045253 5.238765 6.377117 4.534776 4.730455 4.277740 2.801606 3.175492 1.825122 5.589898 5.634943 5.793458 2.904137 3.045823 3.844670 3.893224 4.478068 3.368744 6.273156 5.543039 6.006577 0.000000 5.674115 6.551979 6.034169 6.359542 4.323903 2.395341 6.086753 4.008475 4.983628 6.775417 6.700569 3.895776 6.698783 1.824615 2.493484 6.776010 6.662488 3.078207 2.436004 2.777121 4.638724 4.434689 4.065929 5.816088 4.932203 6.112440 3.787271 4.015618 3.693747 3.269674 3.388717 2.337911 5.806950 5.697665 5.980580 3.288066 3.625869 4.177202 4.600113 5.050966 4.038279 6.625614 5.942030 6.361140 0.978979 0.000000 2.027682 3.197597 2.645425 2.636525 0.980006 4.196059 3.593509 3.188578 3.731780 4.713315 4.582163 2.258211 4.205232 4.350569 5.312161 3.988759 3.466513 3.125575 3.502510 2.387679 3.064321 2.235323 2.954372 4.123059 3.714164 3.962397 4.209843 3.766410 3.780101 3.688479 3.372073 3.506651 3.191417 3.359949 2.821411 1.844803 2.053655 2.153507 3.028548 2.700537 3.044375 4.483570 4.304297 3.775888 3.676264 3.757435 0.000000 4.962931 6.078025 5.115290 5.503544 3.802282 3.595322 5.857570 4.249151 5.150803 6.722006 6.485397 3.862298 6.546643 3.118078 3.888729 6.367813 6.091425 3.006557 2.841163 2.288290 4.785302 4.378674 4.184770 5.252550 4.513559 5.605160 4.699004 4.697588 4.441305 3.053867 3.373627 2.187787 4.630304 4.706520 4.870591 1.962006 2.226633 2.882446 3.409970 3.935813 3.099207 6.072992 5.438002 5.666765 0.971825 1.540467 2.996566 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:-.7619,-1.8802,-.1215;-1.3761,-2.2852,-1.3283;-1.7399,-1.9833,.9369;.2699,-2.8295,.2007;-.2581,-.5526,-.2635;1.1859,3.3207,-1.484;2.3001,-1.7244,-1.9448;-1.8562,1.4337,-1.265;-2.5561,.9211,-1.7167;-3.6111,-.5776,-2.2239;-3.9799,-.6241,-1.3169;-1.2789,.7285,-.8915;-2.8611,-1.1907,-2.1851;1.7061,3.6623,-.716;2.1197,4.4843,-1.0059;2.5656,-2.601,-1.5973;1.8271,-2.8438,-1.017;2.896,1.2921,.1362;2.6362,2.1867,-.1672;2.2031,1.0444,.7724;1.6966,.0298,-2.1149;.9181,-.226,-1.5715;2.2722,.4513,-1.4439;4.1665,-1.2765,.312;3.8812,-.3572,.1675;3.7064,-1.7852,-.3884;.3073,2.4406,-2.722;.8383,1.6196,-2.6825;-.5345,2.1805,-2.2909;-2.2299,2.4577,1.3191;-2.2269,2.132,.3954;-1.324,2.8151,1.4464;2.2358,-2.0161,2.2013;2.9729,-1.7718,1.5986;1.5801,-2.4239,1.6142;.9311,.4161,2.1073;.0389,.3319,2.5148;1.4087,-.4214,2.304;-1.7228,.2012,2.8531;-1.8491,-.5686,2.2782;-1.9917,.9725,2.3024;-4.2655,-.7274,.5019;-4.0889,.1625,.8347;-3.4487,-1.2187,.6906;.4239,3.2517,1.7381;.8495,3.4667,.8831;.1886,-.2163,.5414;.7555,2.3643,1.955; 0.2346342 0.2042922 0.1701714 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= 9.23D-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= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49983983374 -1471.49983983 1 1.466657758064e+03 -7.762029057435e+03 2.693576750184e+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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.29D+01 1.17D+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= 3.61D+00 1.62D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.90D-02 1.87D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.20D-04 8.25D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.16D-07 2.99D-05. 89 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 2.94D-10 1.12D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.47D-13 3.44D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 2.97D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 820 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.053 0.363 190.366 -0.039 0.106 187.020 176.801 0.509 178.610 0.020 -0.288 174.167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34078.400S Wed Nov 6 02:38:00 2024 -24.64993 -24.64837 -24.64489 -19.13015 -19.12821 -19.12127 -19.12024 -19.11918 -19.11853 -19.11832 -19.11820 -19.11754 -19.11752 -19.11614 -19.11587 -19.11446 -19.11393 -19.11054 -6.85674 -1.20023 -1.15749 -1.15687 -1.02788 -1.02179 -1.01913 -1.01747 -1.01618 -1.01012 -1.00903 -1.00639 -1.00406 -1.00212 -1.00039 -0.99690 -0.99498 -0.98803 -0.98720 -0.57911 -0.54537 -0.54497 -0.54005 -0.53377 -0.53241 -0.53056 -0.52863 -0.52683 -0.52561 -0.52368 -0.52078 -0.51929 -0.51484 -0.51394 -0.51083 -0.50045 -0.49481 -0.44678 -0.44105 -0.42858 -0.42407 -0.42188 -0.41896 -0.41556 -0.41287 -0.40897 -0.40500 -0.40232 -0.39787 -0.39525 -0.39378 -0.39091 -0.38504 -0.38232 -0.37951 -0.37259 -0.37141 -0.35745 -0.32911 -0.32786 -0.32706 -0.32404 -0.32205 -0.31961 -0.31924 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49.94045 49.95135 49.95515 49.96742 49.96941 49.97602 49.99465 50.01645 66.85183 66.87454 66.88413 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 1.012538 -0.440121 -0.449514 -0.446681 -0.955320 0.407367 0.369074 -0.865553 0.406734 -0.709877 0.372444 0.433845 0.323724 -0.788313 0.359689 -0.700361 0.311077 -0.815732 0.443404 0.382782 -0.746167 0.357677 0.363301 -0.761124 0.376280 0.385043 -0.752932 0.372673 0.385743 -0.764682 0.371114 0.383598 -0.719529 0.398381 0.309315 -0.975753 0.432678 0.454656 -0.708023 0.305749 0.382050 -0.613753 0.306194 0.299864 -0.729890 0.398154 0.491753 0.346428 -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 1.012538 -0.440121 -0.449514 -0.446681 -0.463567 -0.024975 -0.013710 -0.021257 -0.020211 0.010453 -0.025190 0.000200 0.005484 -0.009971 -0.011832 -0.088419 -0.020224 -0.007695 0.014691 -1.00000 7.14150595e-01 2.02162651e+00 -4.95078839e-01 1.90052747e+02 3.63031293e-01 1.90366472e+02 -3.94144255e-02 1.06262382e-01 1.87019868e+02 -8.9406 -0.0009 -0.0007 -0.0003 4.4329 9.8947 35.0170 40.3583 41.8861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7230 40.0520 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF2/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 CONF2 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 2130.3449998919 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) -0.0624733886 PCM SMD-Coulomb. 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2.954372 4.123059 3.714164 3.962397 4.209843 3.766410 3.780101 3.688479 3.372073 3.506651 3.191417 3.359949 2.821411 1.844803 2.053655 2.153507 3.028548 2.700537 3.044375 4.483570 4.304297 3.775888 3.676264 3.757435 0.000000 4.962931 6.078025 5.115290 5.503544 3.802282 3.595322 5.857570 4.249151 5.150803 6.722006 6.485397 3.862298 6.546643 3.118078 3.888729 6.367813 6.091425 3.006557 2.841163 2.288290 4.785302 4.378674 4.184770 5.252550 4.513559 5.605160 4.699004 4.697588 4.441305 3.053867 3.373627 2.187787 4.630304 4.706520 4.870591 1.962006 2.226633 2.882446 3.409970 3.935813 3.099207 6.072992 5.438002 5.666765 0.971825 1.540467 2.996566 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:-.7619,-1.8802,-.1215;-1.3761,-2.2852,-1.3283;-1.7399,-1.9833,.9369;.2699,-2.8295,.2007;-.2581,-.5526,-.2635;1.1859,3.3207,-1.484;2.3001,-1.7244,-1.9448;-1.8562,1.4337,-1.265;-2.5561,.9211,-1.7167;-3.6111,-.5776,-2.2239;-3.9799,-.6241,-1.3169;-1.2789,.7285,-.8915;-2.8611,-1.1907,-2.1851;1.7061,3.6623,-.716;2.1197,4.4843,-1.0059;2.5656,-2.601,-1.5973;1.8271,-2.8438,-1.017;2.896,1.2921,.1362;2.6362,2.1867,-.1672;2.2031,1.0444,.7724;1.6966,.0298,-2.1149;.9181,-.226,-1.5715;2.2722,.4513,-1.4439;4.1665,-1.2765,.312;3.8812,-.3572,.1675;3.7064,-1.7852,-.3884;.3073,2.4406,-2.722;.8383,1.6196,-2.6825;-.5345,2.1805,-2.2909;-2.2299,2.4577,1.3191;-2.2269,2.132,.3954;-1.324,2.8151,1.4464;2.2358,-2.0161,2.2013;2.9729,-1.7718,1.5986;1.5801,-2.4239,1.6142;.9311,.4161,2.1073;.0389,.3319,2.5148;1.4087,-.4214,2.304;-1.7228,.2012,2.8531;-1.8491,-.5686,2.2782;-1.9917,.9725,2.3024;-4.2655,-.7274,.5019;-4.0889,.1625,.8347;-3.4487,-1.2187,.6906;.4239,3.2517,1.7381;.8495,3.4667,.8831;.1886,-.2163,.5414;.7555,2.3643,1.955; 0.2346342 0.2042922 0.1701714 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= 9.23D-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= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49983983371 -1471.49983983 1 1.466657765084e+03 -7.762029062069e+03 2.693576747799e+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. PT303.100S Wed Nov 6 02:38:40 2024 -24.64993 -24.64837 -24.64489 -19.13015 -19.12821 -19.12127 -19.12025 -19.11918 -19.11853 -19.11832 -19.11820 -19.11754 -19.11752 -19.11614 -19.11586 -19.11446 -19.11393 -19.11054 -6.85674 -1.20023 -1.15749 -1.15687 -1.02788 -1.02179 -1.01913 -1.01747 -1.01618 -1.01012 -1.00903 -1.00639 -1.00406 -1.00212 -1.00039 -0.99690 -0.99498 -0.98803 -0.98720 -0.57911 -0.54537 -0.54497 -0.54005 -0.53377 -0.53241 -0.53056 -0.52863 -0.52683 -0.52561 -0.52368 -0.52078 -0.51929 -0.51484 -0.51394 -0.51083 -0.50045 -0.49481 -0.44678 -0.44105 -0.42858 -0.42407 -0.42188 -0.41896 -0.41556 -0.41287 -0.40897 -0.40500 -0.40232 -0.39787 -0.39525 -0.39377 -0.39091 -0.38504 -0.38232 -0.37951 -0.37259 -0.37141 -0.35745 -0.32911 -0.32786 -0.32706 -0.32404 -0.32205 -0.31961 -0.31924 -0.31758 -0.31705 -0.31665 -0.31582 -0.31512 -0.31331 -0.31225 -0.31033 -0.00524 0.01830 0.02314 0.02826 0.05097 0.06121 0.06557 0.06731 0.07214 0.08741 0.09630 0.10384 0.10647 0.10959 0.11338 0.11427 0.11990 0.13302 0.13628 0.13950 0.14152 0.14487 0.15067 0.15146 0.15495 0.16004 0.16244 0.16748 0.16905 0.17516 0.17705 0.18444 0.18704 0.19135 0.19644 0.19863 0.20054 0.20479 0.21018 0.21292 0.21458 0.21851 0.22230 0.22422 0.22563 0.23035 0.23498 0.23851 0.24182 0.24428 0.24527 0.24726 0.24826 0.25524 0.25609 0.26122 0.26211 0.26310 0.26736 0.26757 0.27155 0.27302 0.27648 0.27836 0.28127 0.28198 0.28416 0.28758 0.28953 0.29292 0.29629 0.30082 0.30376 0.30893 0.31209 0.31725 0.32879 0.32945 0.33660 0.34788 0.34944 0.35802 0.36334 0.36782 0.37642 0.38727 0.39479 0.40941 0.41362 0.42360 0.44073 0.45451 0.46180 0.46860 0.47440 0.48556 0.48755 0.49615 0.50273 0.50888 0.51631 0.52226 0.52783 0.52978 0.53793 0.54130 0.54503 0.55019 0.55448 0.56176 0.56453 0.56617 0.56899 0.57225 0.57431 0.58194 0.58845 0.60172 0.60498 0.60857 0.61322 0.61930 0.62393 0.63172 0.63361 0.65582 0.65697 0.65966 0.66724 0.67187 0.68682 0.68888 0.69017 0.69934 0.70277 0.70722 0.71850 0.72461 0.74431 0.75603 0.78464 0.82842 0.95184 0.96071 0.96458 0.97024 0.98011 0.98183 0.98593 0.98960 0.99669 1.00331 1.01172 1.01337 1.01746 1.02231 1.03456 1.03700 1.03831 1.04232 1.04980 1.05269 1.05661 1.06123 1.06673 1.07155 1.07901 1.08328 1.08933 1.09077 1.09460 1.09941 1.10440 1.11111 1.11580 1.11953 1.12630 1.13399 1.14049 1.15004 1.15887 1.16418 1.16573 1.18128 1.18206 1.19537 1.21131 1.23551 1.25669 1.26583 1.27004 1.27550 1.28556 1.29651 1.29820 1.30793 1.31256 1.31678 1.32711 1.33224 1.33578 1.34701 1.35004 1.35600 1.36289 1.37040 1.37920 1.38440 1.38721 1.39507 1.39928 1.41003 1.41338 1.41806 1.42136 1.42216 1.43062 1.43478 1.44181 1.44741 1.44861 1.45619 1.46876 1.46918 1.47671 1.48122 1.49351 1.49745 1.50224 1.51214 1.51734 1.52215 1.52700 1.52939 1.54543 1.54908 1.55430 1.56093 1.57206 1.57433 1.58294 1.58982 1.60029 1.60209 1.61488 1.61918 1.63160 1.65058 1.65500 1.66476 1.67656 1.68229 1.69287 1.70099 1.70890 1.71143 1.71765 1.72833 1.73527 1.75301 1.76189 1.76863 1.77305 1.78001 1.78444 1.79075 1.80034 1.80854 1.81773 1.82927 1.84614 1.86418 1.87415 1.91881 2.02420 2.05761 2.08126 2.11785 2.14477 2.16759 2.17684 2.19054 2.19353 2.20678 2.22380 2.25244 2.26811 2.27539 2.28714 2.30650 2.31302 2.32778 2.34449 2.34499 2.35298 2.35433 2.37082 2.37872 2.38299 2.39038 2.40237 2.41194 2.43972 2.44195 2.45774 2.46026 2.48165 2.49415 2.54767 2.55389 2.61641 2.65433 2.66556 2.68113 2.69479 2.69642 2.71197 2.71694 2.72708 2.73067 2.74462 2.75270 2.75654 2.76672 2.76985 2.77646 2.78546 2.78945 2.80267 2.82115 2.83265 2.84790 2.85233 2.87377 2.89529 2.90472 2.93487 2.97493 3.08510 3.08976 3.09227 3.09679 3.09804 3.10503 3.10796 3.10985 3.11919 3.12038 3.12956 3.13299 3.13669 3.14106 3.14574 3.14729 3.15060 3.15159 3.16062 3.16317 3.16839 3.17053 3.17481 3.18151 3.18363 3.19510 3.20357 3.21688 3.22259 3.23648 3.27870 3.30865 3.31048 3.33013 3.33670 3.34430 3.34648 3.35342 3.36237 3.36685 3.37437 3.38578 3.39117 3.40001 3.43108 3.56990 3.68577 3.69445 3.70661 3.71576 3.71693 3.72328 3.74067 3.75247 3.76091 3.76745 3.77996 3.78816 3.79337 3.80006 3.80913 3.82023 3.83905 3.84949 3.85910 3.87761 3.89268 3.90731 3.91826 3.92206 3.92671 3.92917 3.93306 3.93612 3.94426 3.95068 3.95203 3.95945 3.96470 3.98422 3.99781 4.00755 4.02130 4.06261 4.09973 4.21027 4.23791 4.39115 4.65188 4.66908 5.02000 5.02505 5.03344 5.03895 5.04651 5.05104 5.05491 5.05602 5.06443 5.07092 5.09484 5.14907 5.15716 5.20886 5.23959 5.35843 5.36976 5.38279 5.38933 5.41661 5.42579 5.43663 5.44485 5.46307 5.46522 5.47530 5.48845 5.50496 5.53058 5.59282 5.64037 5.65349 5.67166 5.67888 5.69495 5.69894 5.70545 5.71238 5.72356 5.73103 5.74822 5.75939 5.77907 5.80977 5.85928 6.37612 6.41033 6.44158 6.44675 6.45305 6.48437 6.52672 6.66001 6.71894 14.58704 49.89863 49.91006 49.91483 49.92318 49.92570 49.92994 49.93101 49.94045 49.95135 49.95515 49.96741 49.96941 49.97602 49.99465 50.01645 66.85183 66.87454 66.88413 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 1.012538 -0.440121 -0.449515 -0.446681 -0.955318 0.407367 0.369074 -0.865556 0.406734 -0.709876 0.372443 0.433846 0.323724 -0.788313 0.359689 -0.700363 0.311077 -0.815733 0.443404 0.382782 -0.746169 0.357677 0.363301 -0.761122 0.376279 0.385042 -0.752932 0.372673 0.385743 -0.764683 0.371114 0.383598 -0.719526 0.398380 0.309314 -0.975754 0.432678 0.454656 -0.708022 0.305749 0.382050 -0.613753 0.306194 0.299864 -0.729890 0.398154 0.491752 0.346427 -1.00000 1.8152 5.1385 -1.2584 5.5930 -191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123 -14.8320 15.6967 -0.8647 20.8514 -6.7304 -10.4123 -13.6642 54.3235 -5.0035 31.7920 94.6787 -3.0072 21.4596 -17.0675 -34.4829 -0.4839 -5298.5218 -3086.6391 -2546.4940 188.4620 -178.2254 377.7398 -246.4487 -16.5948 47.5177 -1311.3506 -1289.8142 -1095.7074 -79.8870 -21.9982 95.0296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4998398 RMSD=8.500e-09 Dipole=-1.8296939,0.5249761,1.1039467 Quadrupole=6.3205633,-4.9270839,-1.3934794,-2.6200638,-17.4153225,10.5429679 PG=C01 [X(B1F3H29O15)] 0 1.7736732091 0.0685841058 -0.8817453671 0 2.3885696499 1.3287301347 -1.0596539007 0 1.5976976312 -0.5330764981 -2.1835220622 0 2.6896718511 -0.7848033574 -0.1731010915 0 0.5355095412 0.2338730966 -0.1916556134 0 -2.9086612286 1.4572240094 2.0926017535 0 2.1743192066 0.5719197639 2.6268288212 0 -1.281398619 2.1007103261 -1.0380300197 0 -0.7248821912 2.6904419878 -1.5849457233 0 0.7861467459 3.2959914686 -2.5680766703 0 0.6205399527 2.6072512792 -3.2456234789 0 -0.6395190367 1.4178643762 -0.7349752061 0 1.4180259979 2.8661709279 -1.9714777252 0 -3.3747157494 0.6201060017 2.3360043213 0 -4.0932133377 0.8665612281 2.9308387508 0 2.9716563411 0.0027671793 2.6296040893 0 3.0458042145 -0.2816635692 1.7051693673 0 -1.1743256687 -1.0209509691 2.8104150524 0 -1.9982428185 -0.4909081616 2.799169104 0 -1.10466653 -1.3744889665 1.9068998028 0 0.464395342 1.2622784919 2.362703638 0 0.5568156965 1.0244966233 1.4131836292 0 -0.0561671582 0.505763495 2.7030658889 0 1.3662673539 -2.1142004234 3.5803539931 0 0.4835617209 -1.7140515432 3.4908204596 0 1.9845530281 -1.3904768887 3.3458229382 0 -1.83811767 2.7648302359 1.620297439 0 -1.0156577774 2.3825501881 1.9875600168 0 -1.7214501999 2.6523914783 0.6528952227 0 -2.8446783016 0.078867994 -2.1929316419 0 -2.3324449812 0.8587881054 -1.895136223 0 -3.1700648057 -0.3227740201 -1.3578229465 0 1.5841671881 -3.2133933033 1.0136317281 0 1.5132471692 -2.9079102624 1.9451820957 0 2.0692436103 -2.499783373 0.5706129403 0 -0.8424249252 -2.2048881878 0.1643923289 0 -0.8952485054 -2.246125052 -0.8178193396 0 -0.0398505702 -2.7121165153 0.4228532871 0 -0.9364091776 -1.8983278421 -2.5820573264 0 -0.0711533275 -1.4619662011 -2.5890907362 0 -1.5883863793 -1.1619002173 -2.527437752 0 0.3232539443 1.0499900696 -4.1872808438 0 -0.6054855004 0.8346489792 -4.0296059344 0 0.8083867358 0.4797091433 -3.5679373748 0 -3.5607433105 -1.1835004254 0.203455559 0 -3.5673447413 -0.5344722134 0.936339426 0 0.0628777182 -0.6093134185 -0.0302010738 0 -2.7217665983 -1.6614662993 0.3135069775 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:1.7737,.0686,-.8817;2.3886,1.3287,-1.0597;1.5977,-.5331,-2.1835;2.6897,-.7848,-.1731;.5355,.2339,-.1917;-2.9087,1.4572,2.0926;2.1743,.5719,2.6268;-1.2814,2.1007,-1.038;-.7249,2.6904,-1.5849;.7861,3.296,-2.5681;.6205,2.6073,-3.2456;-.6395,1.4179,-.735;1.418,2.8662,-1.9715;-3.3747,.6201,2.336;-4.0932,.8666,2.9308;2.9717,.0028,2.6296;3.0458,-.2817,1.7052;-1.1743,-1.021,2.8104;-1.9982,-.4909,2.7992;-1.1047,-1.3745,1.9069;.4644,1.2623,2.3627;.5568,1.0245,1.4132;-.0562,.5058,2.7031;1.3663,-2.1142,3.5804;.4836,-1.7141,3.4908;1.9846,-1.3905,3.3458;-1.8381,2.7648,1.6203;-1.0157,2.3826,1.9876;-1.7214,2.6524,.6529;-2.8447,.0789,-2.1929;-2.3324,.8588,-1.8951;-3.1701,-.3228,-1.3578;1.5842,-3.2134,1.0136;1.5132,-2.9079,1.9452;2.0692,-2.4998,.5706;-.8424,-2.2049,.1644;-.8952,-2.2461,-.8178;-.0399,-2.7121,.4229;-.9364,-1.8983,-2.5821;-.0712,-1.462,-2.5891;-1.5884,-1.1619,-2.5274;.3233,1.05,-4.1873;-.6055,.8346,-4.0296;.8084,.4797,-3.5679;-3.5607,-1.1835,.2035;-3.5673,-.5345,.9363;.0629,-.6093,-.0302;-2.7218,-1.6615,.3135; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF2/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 CONF2 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 2130.3449998919 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) -0.0624733886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413406 0.000000 1.444848 2.314062 0.000000 1.438576 2.311636 2.301644 0.000000 1.427093 2.320768 2.384111 2.382952 0.000000 5.718332 6.165540 6.523327 6.442160 4.310073 0.000000 3.567066 3.769459 4.969204 3.153711 3.277778 5.187085 0.000000 3.672523 3.750345 4.066716 4.984345 2.739085 3.586490 5.264065 0.000000 3.689364 3.438571 4.017928 5.072456 3.092665 4.451300 5.534668 0.978065 0.000000 3.772941 2.951816 3.932971 5.100216 3.884169 6.225319 6.027822 2.836280 1.901695 0.000000 3.655471 3.088529 3.456090 5.022722 3.868704 6.501882 6.406442 2.957604 2.138909 0.980234 0.000000 2.768681 3.046749 3.302968 4.031248 1.754344 3.625706 4.464867 0.984952 1.532707 2.986661 3.050532 0.000000 3.023325 2.033987 3.410591 4.263901 3.297817 6.100991 5.194227 2.957051 2.184569 0.969509 1.525277 2.803573 0.000000 6.096228 6.726671 6.817686 6.711645 4.672055 0.988543 5.556860 4.237720 5.165439 6.965856 7.146005 4.189109 6.824191 0.000000 7.042224 7.625690 7.778312 7.639959 5.619194 1.566744 6.281815 5.018102 5.921529 7.742632 7.962296 5.066570 7.642310 0.964783 0.000000 3.710670 3.963432 5.033992 2.924883 3.734666 6.081279 0.979637 5.995113 6.216946 6.529752 6.843200 5.134538 5.637624 6.383083 7.123852 0.000000 2.903983 3.266431 4.157180 1.976836 3.188307 6.215263 1.528904 5.650268 5.820339 6.013842 6.223993 4.735431 5.106492 6.514155 7.333911 0.970040 0.000000 4.848694 5.761307 5.732499 4.887495 3.675670 3.108782 3.712730 4.956487 5.770237 7.169911 7.284298 4.336315 6.685544 2.785651 3.478090 4.274325 4.424659 0.000000 5.299954 6.119291 6.144898 5.558535 3.986257 2.263475 4.309243 4.685558 5.564432 7.134477 7.279844 4.240250 6.760173 1.828538 2.499792 4.997236 5.165562 0.979751 0.000000 4.259559 5.320764 4.974163 4.367051 3.111421 3.362660 3.880535 4.558602 5.372233 6.738989 6.736400 3.872093 6.276065 3.052157 3.873263 4.362974 4.296670 0.972719 1.541213 0.000000 3.696696 3.926754 5.017553 3.946227 2.754528 3.389464 1.862846 3.913535 4.363252 5.343417 5.769460 3.292180 4.718793 3.892541 4.609899 2.818504 3.078925 2.845872 3.054301 3.101976 0.000000 2.767889 3.092379 4.055337 3.215422 1.789147 3.557863 2.072216 3.247417 3.661544 4.589413 4.920737 2.490089 3.948339 4.058580 4.893975 2.890513 2.826017 3.022079 3.278068 2.959630 0.983194 0.000000 4.048495 4.562025 5.262433 4.180614 2.967055 3.068333 2.232769 4.247452 4.858708 6.023272 6.345163 3.604491 5.440232 3.340744 4.059532 3.070198 3.352322 1.895431 2.185005 2.295339 0.979360 1.519417 0.000000 4.984060 5.867584 5.981286 4.196084 4.520140 5.765717 2.962668 6.790072 7.357840 8.210354 8.333198 5.926274 7.458526 5.612643 6.254018 2.821835 3.113736 2.870995 3.816446 3.074595 3.700899 3.899136 3.107598 0.000000 4.895049 5.796067 5.902047 4.376613 4.166262 4.849658 2.971667 6.178833 6.828126 7.867803 8.004505 5.378434 7.189462 4.654911 5.283939 3.143211 3.435895 1.921440 2.851984 2.268607 3.183010 3.438253 2.416494 0.973296 0.000000 4.477238 5.192836 5.608783 3.639624 4.153552 5.798578 2.098562 6.486370 6.950354 7.640247 7.828763 5.605841 6.834741 5.812395 6.496590 1.851613 2.246656 3.225171 4.119553 3.407937 3.211622 3.406703 2.858916 0.980336 1.542303 0.000000 5.155094 5.206670 6.095085 6.026363 3.914463 1.754699 4.682052 2.796014 3.393878 4.971054 5.454082 2.966187 4.849081 2.733718 3.225895 5.637519 5.756824 4.023573 3.466296 4.213556 2.847876 2.967720 3.074267 6.157503 5.380468 5.903967 0.000000 4.622523 4.688797 5.720877 5.331984 3.431022 2.109674 3.723305 3.050286 3.597519 4.983443 5.487608 2.912782 4.672332 2.965262 3.557997 4.687671 4.865517 3.505151 3.143397 3.758959 1.893753 2.155665 2.225960 5.332103 4.614065 5.008181 0.978499 0.000000 4.609454 4.645123 5.404555 5.652838 3.414142 2.215999 4.837540 1.832273 2.450006 4.132423 4.548121 2.149608 4.097480 3.113893 3.742122 5.740482 5.695847 4.295076 3.816207 4.262478 3.103833 2.901478 3.403583 6.389398 5.655238 6.109919 0.980878 1.533717 0.000000 4.800884 5.498487 4.484336 5.954383 3.931260 4.502195 6.975925 2.804548 3.418114 4.865543 4.416856 2.963322 5.097916 4.591856 5.332197 7.555951 7.072691 5.388243 5.095308 4.684923 5.753629 5.046627 5.650560 7.474787 6.826183 7.493881 4.771611 5.111632 3.997924 0.000000 4.302510 4.817349 4.179291 5.557738 3.393748 4.073353 6.390726 1.838940 2.456712 4.014776 3.687961 2.127096 4.254579 4.364155 5.137159 7.024211 6.571788 5.197776 4.895904 4.577166 5.110217 4.395483 5.142911 7.245697 6.599843 7.152854 4.029346 4.373912 3.175341 0.979459 0.000000 4.982003 5.806444 4.843301 5.996128 3.924421 3.891292 6.726096 3.089111 3.887155 5.496525 5.149517 3.133915 5.621078 3.817756 4.545255 7.329822 6.929693 4.673824 4.322270 4.003797 5.437280 4.835623 5.183980 6.940685 6.228482 7.059346 4.491835 4.811635 3.872090 0.982140 1.544798 0.000000 3.794699 5.057318 4.172059 2.920364 3.799480 6.569958 4.156835 6.376557 6.851247 7.472454 7.276657 5.426873 6.774923 6.405849 7.249439 3.857484 3.348081 3.955315 4.840840 3.377769 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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:-.7619,-1.8802,-.1215;-1.3761,-2.2852,-1.3283;-1.7399,-1.9833,.9369;.2699,-2.8295,.2007;-.2581,-.5526,-.2635;1.1859,3.3207,-1.484;2.3001,-1.7244,-1.9448;-1.8562,1.4337,-1.265;-2.5561,.9211,-1.7167;-3.6111,-.5776,-2.2239;-3.9799,-.6241,-1.3169;-1.2789,.7285,-.8915;-2.8611,-1.1907,-2.1851;1.7061,3.6623,-.716;2.1197,4.4843,-1.0059;2.5656,-2.601,-1.5973;1.8271,-2.8438,-1.017;2.896,1.2921,.1362;2.6362,2.1867,-.1672;2.2031,1.0444,.7724;1.6966,.0298,-2.1149;.9181,-.226,-1.5715;2.2722,.4513,-1.4439;4.1665,-1.2765,.312;3.8812,-.3572,.1675;3.7064,-1.7852,-.3884;.3073,2.4406,-2.722;.8383,1.6196,-2.6825;-.5345,2.1805,-2.2909;-2.2299,2.4577,1.3191;-2.2269,2.132,.3954;-1.324,2.8151,1.4464;2.2358,-2.0161,2.2013;2.9729,-1.7718,1.5986;1.5801,-2.4239,1.6142;.9311,.4161,2.1073;.0389,.3319,2.5148;1.4087,-.4214,2.304;-1.7228,.2012,2.8531;-1.8491,-.5686,2.2782;-1.9917,.9725,2.3024;-4.2655,-.7274,.5019;-4.0889,.1625,.8347;-3.4487,-1.2187,.6906;.4239,3.2517,1.7381;.8495,3.4667,.8831;.1886,-.2163,.5414;.7555,2.3643,1.955; 0.2346342 0.2042922 0.1701714 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= 9.23D-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= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49983983372 -1471.49983983 1 1.466657765084e+03 -7.762029062069e+03 2.693576747799e+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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.012538 -0.440121 -0.449515 -0.446681 -0.955318 0.407367 0.369074 -0.865556 0.406734 -0.709876 0.372443 0.433846 0.323724 -0.788313 0.359689 -0.700363 0.311077 -0.815733 0.443404 0.382782 -0.746169 0.357677 0.363301 -0.761122 0.376279 0.385042 -0.752932 0.372673 0.385743 -0.764683 0.371114 0.383598 -0.719526 0.398380 0.309314 -0.975754 0.432678 0.454656 -0.708022 0.305749 0.382050 -0.613753 0.306194 0.299864 -0.729890 0.398154 0.491752 0.346427 -1.00000 1.8152 5.1385 -1.2584 5.5930 -191.5447 -161.0161 -177.5774 20.8514 -6.7304 -10.4123 -14.8320 15.6967 -0.8647 20.8514 -6.7304 -10.4123 -13.6642 54.3235 -5.0035 31.7920 94.6787 -3.0072 21.4596 -17.0675 -34.4829 -0.4839 -5298.5218 -3086.6391 -2546.4940 188.4620 -178.2254 377.7398 -246.4487 -16.5948 47.5177 -1311.3506 -1289.8142 -1095.7074 -79.8870 -21.9982 95.0296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4998398 RMSD=8.500e-09 Dipole=-1.8296939,0.5249761,1.1039467 Quadrupole=6.3205633,-4.9270839,-1.3934794,-2.6200638,-17.4153225,10.5429679 PG=C01 [X(B1F3H29O15)] 0 1.7736732091 0.0685841058 -0.8817453671 0 2.3885696499 1.3287301347 -1.0596539007 0 1.5976976312 -0.5330764981 -2.1835220622 0 2.6896718511 -0.7848033574 -0.1731010915 0 0.5355095412 0.2338730966 -0.1916556134 0 -2.9086612286 1.4572240094 2.0926017535 0 2.1743192066 0.5719197639 2.6268288212 0 -1.281398619 2.1007103261 -1.0380300197 0 -0.7248821912 2.6904419878 -1.5849457233 0 0.7861467459 3.2959914686 -2.5680766703 0 0.6205399527 2.6072512792 -3.2456234789 0 -0.6395190367 1.4178643762 -0.7349752061 0 1.4180259979 2.8661709279 -1.9714777252 0 -3.3747157494 0.6201060017 2.3360043213 0 -4.0932133377 0.8665612281 2.9308387508 0 2.9716563411 0.0027671793 2.6296040893 0 3.0458042145 -0.2816635692 1.7051693673 0 -1.1743256687 -1.0209509691 2.8104150524 0 -1.9982428185 -0.4909081616 2.799169104 0 -1.10466653 -1.3744889665 1.9068998028 0 0.464395342 1.2622784919 2.362703638 0 0.5568156965 1.0244966233 1.4131836292 0 -0.0561671582 0.505763495 2.7030658889 0 1.3662673539 -2.1142004234 3.5803539931 0 0.4835617209 -1.7140515432 3.4908204596 0 1.9845530281 -1.3904768887 3.3458229382 0 -1.83811767 2.7648302359 1.620297439 0 -1.0156577774 2.3825501881 1.9875600168 0 -1.7214501999 2.6523914783 0.6528952227 0 -2.8446783016 0.078867994 -2.1929316419 0 -2.3324449812 0.8587881054 -1.895136223 0 -3.1700648057 -0.3227740201 -1.3578229465 0 1.5841671881 -3.2133933033 1.0136317281 0 1.5132471692 -2.9079102624 1.9451820957 0 2.0692436103 -2.499783373 0.5706129403 0 -0.8424249252 -2.2048881878 0.1643923289 0 -0.8952485054 -2.246125052 -0.8178193396 0 -0.0398505702 -2.7121165153 0.4228532871 0 -0.9364091776 -1.8983278421 -2.5820573264 0 -0.0711533275 -1.4619662011 -2.5890907362 0 -1.5883863793 -1.1619002173 -2.527437752 0 0.3232539443 1.0499900696 -4.1872808438 0 -0.6054855004 0.8346489792 -4.0296059344 0 0.8083867358 0.4797091433 -3.5679373748 0 -3.5607433105 -1.1835004254 0.203455559 0 -3.5673447413 -0.5344722134 0.936339426 0 0.0628777182 -0.6093134185 -0.0302010738 0 -2.7217665983 -1.6614662993 0.3135069775 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:1.7737,.0686,-.8817;2.3886,1.3287,-1.0597;1.5977,-.5331,-2.1835;2.6897,-.7848,-.1731;.5355,.2339,-.1917;-2.9087,1.4572,2.0926;2.1743,.5719,2.6268;-1.2814,2.1007,-1.038;-.7249,2.6904,-1.5849;.7861,3.296,-2.5681;.6205,2.6073,-3.2456;-.6395,1.4179,-.735;1.418,2.8662,-1.9715;-3.3747,.6201,2.336;-4.0932,.8666,2.9308;2.9717,.0028,2.6296;3.0458,-.2817,1.7052;-1.1743,-1.021,2.8104;-1.9982,-.4909,2.7992;-1.1047,-1.3745,1.9069;.4644,1.2623,2.3627;.5568,1.0245,1.4132;-.0562,.5058,2.7031;1.3663,-2.1142,3.5804;.4836,-1.7141,3.4908;1.9846,-1.3905,3.3458;-1.8381,2.7648,1.6203;-1.0157,2.3826,1.9876;-1.7214,2.6524,.6529;-2.8447,.0789,-2.1929;-2.3324,.8588,-1.8951;-3.1701,-.3228,-1.3578;1.5842,-3.2134,1.0136;1.5132,-2.9079,1.9452;2.0692,-2.4998,.5706;-.8424,-2.2049,.1644;-.8952,-2.2461,-.8178;-.0399,-2.7121,.4229;-.9364,-1.8983,-2.5821;-.0712,-1.462,-2.5891;-1.5884,-1.1619,-2.5274;.3233,1.05,-4.1873;-.6055,.8346,-4.0296;.8084,.4797,-3.5679;-3.5607,-1.1835,.2035;-3.5673,-.5345,.9363;.0629,-.6093,-.0302;-2.7218,-1.6615,.3135; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF2/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 CONF2 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 2130.3449998919 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) -0.0624733886 PCM SMD-Coulomb. 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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:-.7619,-1.8802,-.1215;-1.3761,-2.2852,-1.3283;-1.7399,-1.9833,.9369;.2699,-2.8295,.2007;-.2581,-.5526,-.2635;1.1859,3.3207,-1.484;2.3001,-1.7244,-1.9448;-1.8562,1.4337,-1.265;-2.5561,.9211,-1.7167;-3.6111,-.5776,-2.2239;-3.9799,-.6241,-1.3169;-1.2789,.7285,-.8915;-2.8611,-1.1907,-2.1851;1.7061,3.6623,-.716;2.1197,4.4843,-1.0059;2.5656,-2.601,-1.5973;1.8271,-2.8438,-1.017;2.896,1.2921,.1362;2.6362,2.1867,-.1672;2.2031,1.0444,.7724;1.6966,.0298,-2.1149;.9181,-.226,-1.5715;2.2722,.4513,-1.4439;4.1665,-1.2765,.312;3.8812,-.3572,.1675;3.7064,-1.7852,-.3884;.3073,2.4406,-2.722;.8383,1.6196,-2.6825;-.5345,2.1805,-2.2909;-2.2299,2.4577,1.3191;-2.2269,2.132,.3954;-1.324,2.8151,1.4464;2.2358,-2.0161,2.2013;2.9729,-1.7718,1.5986;1.5801,-2.4239,1.6142;.9311,.4161,2.1073;.0389,.3319,2.5148;1.4087,-.4214,2.304;-1.7228,.2012,2.8531;-1.8491,-.5686,2.2782;-1.9917,.9725,2.3024;-4.2655,-.7274,.5019;-4.0889,.1625,.8347;-3.4487,-1.2187,.6906;.4239,3.2517,1.7381;.8495,3.4667,.8831;.1886,-.2163,.5414;.7555,2.3643,1.955; 0.2346342 0.2042922 0.1701714 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= 2.08D-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= 1105 1105 1105 1105 1105 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.51074342892 -1471.56178274120 -0.051039312279 -1471.56201285415 -0.000230112949 -1471.56216897174 -0.000156117592 -1471.56218350337 -0.000014531628 -1471.56218461181 -0.000001108444 -1471.56218464837 -0.000000036556 -1471.56218466183 -0.000000013458 -1471.56218466197 -0.000000000139 -1471.56218466 9 1.466482277422e+03 -7.762919990684e+03 2.694580819248e+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. PT7712.500S Wed Nov 6 04:22:49 2024 -24.64794 -24.64644 -24.64289 -19.12975 -19.12785 -19.12102 -19.11954 -19.11881 -19.11815 -19.11789 -19.11773 -19.11705 -19.11701 -19.11603 -19.11556 -19.11420 -19.11140 -19.11023 -6.84673 -1.19660 -1.15458 -1.15395 -1.02651 -1.02039 -1.01788 -1.01608 -1.01466 -1.00869 -1.00758 -1.00511 -1.00265 -1.00076 -0.99866 -0.99535 -0.99362 -0.98670 -0.98544 -0.57568 -0.54371 -0.54282 -0.53879 -0.53254 -0.53059 -0.52906 -0.52707 -0.52540 -0.52410 -0.52221 -0.51941 -0.51798 -0.51346 -0.51210 -0.50940 -0.49787 -0.49200 -0.44629 -0.44017 -0.42791 -0.42323 -0.42105 -0.41874 -0.41532 -0.41269 -0.40873 -0.40470 -0.40231 -0.39766 -0.39504 -0.39334 -0.39082 -0.38500 -0.38177 -0.37897 -0.37169 -0.37145 -0.35614 -0.32915 -0.32786 -0.32710 -0.32389 -0.32194 -0.31962 -0.31921 -0.31760 -0.31701 -0.31643 -0.31588 -0.31507 -0.31328 -0.31203 -0.31030 -0.00558 0.01783 0.02245 0.02775 0.04953 0.06045 0.06460 0.06602 0.07137 0.08587 0.09536 0.10260 0.10494 0.10805 0.11189 0.11219 0.11778 0.13163 0.13444 0.13725 0.13969 0.14292 0.14737 0.14894 0.15273 0.15764 0.16050 0.16383 0.16682 0.17219 0.17396 0.18168 0.18357 0.18800 0.19241 0.19388 0.19746 0.20018 0.20474 0.20890 0.21029 0.21247 0.21720 0.22020 0.22198 0.22626 0.23116 0.23400 0.23588 0.23673 0.23980 0.24099 0.24358 0.24880 0.25254 0.25480 0.25555 0.25823 0.26195 0.26508 0.26742 0.26828 0.27029 0.27185 0.27398 0.27716 0.27903 0.27953 0.28256 0.28807 0.29047 0.29624 0.29651 0.30287 0.30386 0.30809 0.31548 0.31723 0.32576 0.32863 0.33044 0.33257 0.35595 0.36125 0.36593 0.37370 0.38058 0.38836 0.39897 0.40792 0.41111 0.41466 0.42010 0.43731 0.44209 0.44910 0.45298 0.46234 0.47416 0.48460 0.48894 0.49383 0.49679 0.50028 0.50451 0.50744 0.51051 0.51149 0.51567 0.51978 0.52645 0.52678 0.53203 0.53425 0.53666 0.54491 0.54852 0.55105 0.55246 0.56085 0.56560 0.57285 0.57554 0.57882 0.58353 0.58773 0.59205 0.60035 0.60392 0.60702 0.61384 0.62243 0.62456 0.62950 0.63966 0.64059 0.64779 0.64989 0.65437 0.65764 0.66593 0.66888 0.67507 0.68404 0.68730 0.69252 0.69671 0.70909 0.71254 0.71711 0.72027 0.72990 0.73396 0.73543 0.73829 0.74692 0.74870 0.75675 0.76433 0.76623 0.76818 0.77214 0.78048 0.78233 0.78774 0.79474 0.80073 0.80285 0.81247 0.82387 0.82955 0.83226 0.84147 0.84926 0.85039 0.85307 0.86811 0.87294 0.88013 0.88699 0.89041 0.89251 0.90033 0.90421 0.90704 0.91035 0.91720 0.91846 0.92399 0.93032 0.93389 0.93886 0.94382 0.94789 0.95790 0.96463 0.96772 0.97401 0.97522 0.97775 0.98116 0.98892 0.99055 0.99431 0.99627 0.99890 1.00287 1.00356 1.01260 1.01906 1.02117 1.02256 1.02545 1.02798 1.03345 1.03864 1.04081 1.04466 1.04638 1.05239 1.05932 1.06232 1.06664 1.06995 1.07462 1.08135 1.08364 1.08613 1.09533 1.09906 1.10154 1.10627 1.11008 1.11526 1.12403 1.12472 1.12845 1.13261 1.13961 1.14319 1.14463 1.14663 1.15253 1.15739 1.16141 1.16895 1.17333 1.17460 1.18295 1.19057 1.19255 1.20404 1.20907 1.21178 1.21501 1.21929 1.21983 1.22242 1.22532 1.23133 1.24016 1.24364 1.24821 1.25279 1.26073 1.26909 1.27533 1.27683 1.28627 1.28739 1.29346 1.29776 1.30213 1.30330 1.30485 1.31209 1.32147 1.32568 1.32843 1.34005 1.34638 1.35111 1.35890 1.36041 1.37032 1.37278 1.37833 1.38836 1.39425 1.40079 1.40500 1.40959 1.41916 1.42755 1.43138 1.43572 1.43753 1.45369 1.45608 1.46184 1.47051 1.47763 1.48745 1.49116 1.49612 1.49778 1.50903 1.51083 1.51709 1.52837 1.53263 1.53881 1.53994 1.54475 1.55008 1.55689 1.56337 1.57048 1.57935 1.58628 1.59206 1.59910 1.61111 1.61860 1.62839 1.63485 1.64580 1.66236 1.66472 1.67415 1.68813 1.69101 1.69607 1.70192 1.71705 1.72348 1.73310 1.74270 1.74668 1.75404 1.77026 1.77178 1.78068 1.78620 1.79691 1.80988 1.81788 1.82415 1.84817 1.85727 1.88682 1.90297 1.90864 1.92361 1.92579 1.93755 1.94625 1.95063 1.97318 1.98438 1.99228 1.99741 2.01995 2.03458 2.04269 2.06602 2.07540 2.08151 2.08356 2.10456 2.11806 2.12582 2.12912 2.16264 2.16619 2.16960 2.19449 2.20572 2.20930 2.22260 2.23305 2.23921 2.24009 2.25537 2.25951 2.27195 2.28290 2.28699 2.30835 2.31558 2.32049 2.32887 2.33300 2.34207 2.35172 2.36121 2.36621 2.36979 2.38392 2.46060 2.48781 2.56474 2.60712 2.62027 2.70756 2.71591 2.73243 2.73935 2.74675 2.75245 2.76357 2.77585 2.77820 2.79416 2.79648 2.81315 2.82296 2.82833 2.83722 2.84858 2.85803 2.85878 2.86573 2.88333 2.89368 2.90058 2.90791 2.92060 2.93480 2.96113 2.97366 2.99700 3.02111 3.05370 3.07659 3.12084 3.13131 3.14642 3.16499 3.18000 3.18403 3.19323 3.19784 3.20776 3.21640 3.21915 3.22553 3.23894 3.24266 3.24831 3.25387 3.26457 3.27530 3.28264 3.28711 3.29046 3.30457 3.31489 3.31766 3.33250 3.33282 3.34047 3.34775 3.36250 3.37133 3.37626 3.37945 3.39047 3.39852 3.40523 3.41277 3.41987 3.42136 3.42639 3.43514 3.44246 3.45583 3.46041 3.46295 3.46443 3.47448 3.48510 3.49032 3.49147 3.49868 3.50464 3.50799 3.51537 3.52185 3.52514 3.53401 3.54188 3.55023 3.56662 3.57606 3.57952 3.58523 3.58910 3.59354 3.60208 3.60362 3.61226 3.62043 3.63103 3.63919 3.66725 3.67672 3.69459 3.70955 3.72588 3.73840 3.75813 3.79010 3.82215 3.84360 3.90446 3.91281 3.92207 3.92796 3.93193 3.94260 3.95581 3.96715 3.97488 3.98756 4.01631 4.01837 4.02461 4.02944 4.08719 4.09390 4.11334 4.12447 4.12547 4.13317 4.14679 4.15117 4.15347 4.16102 4.16937 4.18176 4.18287 4.19141 4.19309 4.20928 4.21306 4.21702 4.22256 4.23180 4.23909 4.24179 4.25975 4.26616 4.28154 4.29119 4.29803 4.32269 4.32844 4.34046 4.35546 4.35774 4.36915 4.37639 4.38638 4.39556 4.40327 4.41154 4.41564 4.42009 4.46435 4.47425 4.48275 4.49988 4.65283 4.67376 4.68410 4.70450 4.71987 4.72501 4.73405 4.73894 4.74388 4.75087 4.75719 4.76087 4.76983 4.77219 4.77366 4.78535 4.80149 4.81196 4.82055 4.83271 4.84385 4.84917 4.85791 4.86184 4.87002 4.88481 4.88699 4.90046 4.90618 4.91008 4.94436 4.94704 4.95813 4.96281 4.96843 4.97160 4.98409 5.00037 5.00183 5.01238 5.02055 5.02436 5.02752 5.02929 5.03417 5.03675 5.03865 5.04280 5.04750 5.05745 5.06391 5.08347 5.08690 5.09804 5.10679 5.11584 5.13369 5.13932 5.16011 5.17889 5.18341 5.19819 5.20240 5.21031 5.21394 5.22332 5.22460 5.22922 5.23554 5.24203 5.25689 5.26264 5.27022 5.27343 5.27630 5.28102 5.29176 5.29512 5.30634 5.30894 5.31140 5.31675 5.32184 5.32815 5.33240 5.33738 5.33942 5.35154 5.35325 5.35680 5.36313 5.36891 5.36967 5.37724 5.38610 5.39129 5.39472 5.40037 5.41019 5.41598 5.42298 5.43074 5.43552 5.44052 5.44584 5.45306 5.45974 5.46181 5.46560 5.47268 5.47799 5.48183 5.48349 5.49531 5.51809 5.54614 5.55533 5.56656 5.57138 5.58097 5.59004 5.59174 5.59796 5.60319 5.60403 5.60730 5.61000 5.61350 5.61963 5.61991 5.62333 5.62651 5.63108 5.63549 5.64309 5.64622 5.65792 5.66434 5.66904 5.67806 5.68126 5.69858 5.70893 5.71007 5.73055 5.74651 5.75136 5.75926 5.76946 5.77407 5.79620 5.80784 5.82447 5.83989 5.84346 5.85235 5.86908 5.87875 5.90666 5.91174 5.91872 5.93086 5.93466 5.94837 5.97509 5.98025 5.99493 6.00283 6.02852 6.17824 6.49399 6.52644 6.55659 6.58305 6.61654 6.64926 6.65323 6.65753 6.66888 6.68852 6.70102 6.73938 6.76072 6.76842 6.81046 6.86444 6.86976 6.91822 6.94919 6.96109 6.97522 6.97820 6.98269 6.99226 6.99671 7.00522 7.01900 7.02185 7.03253 7.03483 7.04169 7.04710 7.06066 7.06145 7.06975 7.07490 7.07879 7.08616 7.09010 7.09616 7.10993 7.11426 7.12105 7.12803 7.13461 7.15079 7.15909 7.16335 7.17575 7.19942 7.27642 7.31638 7.39044 7.42177 7.46346 7.50006 7.68016 8.07312 8.08107 14.36672 14.36833 14.37210 14.37336 14.37858 14.37875 14.38190 14.38298 14.38463 14.39047 14.39095 14.39223 14.39357 14.39493 14.40000 14.40044 14.40496 14.40708 14.41008 14.41366 14.41657 14.41721 14.41987 14.43085 14.43379 14.44127 14.44257 14.45007 14.45490 14.45780 14.46282 14.46889 14.47092 14.47218 14.47905 14.48558 14.48876 14.49623 14.51808 14.52738 14.53556 14.55601 14.57338 14.58077 14.66773 14.68067 14.68635 14.68769 14.69211 14.70135 14.70351 14.70661 14.71078 14.71132 14.71871 14.72680 14.73127 14.74584 14.77713 14.80873 15.02915 15.06345 15.08139 15.08812 15.08882 15.08982 15.09183 15.09353 15.09634 15.09853 15.10127 15.10191 15.11081 15.15267 15.16626 16.08456 19.35859 19.36907 19.38570 19.39040 19.41061 19.41601 19.45068 19.46504 19.48202 19.51896 19.53549 19.58263 19.61255 19.64922 19.65206 50.03286 50.03765 50.04592 50.04833 50.05440 50.06361 50.07075 50.07484 50.07530 50.09149 50.10358 50.10777 50.11401 50.14942 50.26389 67.01711 67.08498 67.09965 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 1.382257 -0.535970 -0.493492 -0.524233 -1.228286 0.460900 0.388113 -0.985452 0.386423 -0.761669 0.404105 0.614385 0.344999 -0.771611 0.316298 -0.727248 0.317233 -0.789108 0.418644 0.406134 -0.913669 0.563663 0.358337 -0.779143 0.350182 0.410328 -0.801594 0.382362 0.409630 -0.815974 0.384911 0.421111 -0.773814 0.428318 0.331457 -0.962160 0.462545 0.445363 -0.789606 0.327100 0.426323 -0.626409 0.280197 0.330884 -0.793462 0.426789 0.535044 0.358866 -1.00000 1.8383 5.1749 -1.1546 5.6118 -187.7770 -158.8812 -174.4515 19.9118 -6.3668 -10.2819 -14.0738 14.8220 -0.7482 19.9118 -6.3668 -10.2819 -13.9064 55.1916 -4.0871 31.9954 91.8222 -3.3667 20.7917 -15.6731 -33.3099 -0.6870 -5192.7917 -3054.9509 -2503.8986 177.1238 -165.3596 367.7805 -239.1976 -15.1628 43.4842 -1294.0538 -1268.1561 -1077.5427 -78.4354 -25.8724 87.8458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5621847 RMSD=5.789e-09 Dipole=-1.8517818,0.4869396,1.0992732 Quadrupole=5.8155746,-4.541078,-1.2744966,-2.6837681,-16.6993799,10.0752174 PG=C01 [X(B1F3H29O15)] 0 1.7736732091 0.0685841058 -0.8817453671 0 2.3885696499 1.3287301347 -1.0596539007 0 1.5976976312 -0.5330764981 -2.1835220622 0 2.6896718511 -0.7848033574 -0.1731010915 0 0.5355095412 0.2338730966 -0.1916556134 0 -2.9086612286 1.4572240094 2.0926017535 0 2.1743192066 0.5719197639 2.6268288212 0 -1.281398619 2.1007103261 -1.0380300197 0 -0.7248821912 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1.5841671881 -3.2133933033 1.0136317281 0 1.5132471692 -2.9079102624 1.9451820957 0 2.0692436103 -2.499783373 0.5706129403 0 -0.8424249252 -2.2048881878 0.1643923289 0 -0.8952485054 -2.246125052 -0.8178193396 0 -0.0398505702 -2.7121165153 0.4228532871 0 -0.9364091776 -1.8983278421 -2.5820573264 0 -0.0711533275 -1.4619662011 -2.5890907362 0 -1.5883863793 -1.1619002173 -2.527437752 0 0.3232539443 1.0499900696 -4.1872808438 0 -0.6054855004 0.8346489792 -4.0296059344 0 0.8083867358 0.4797091433 -3.5679373748 0 -3.5607433105 -1.1835004254 0.203455559 0 -3.5673447413 -0.5344722134 0.936339426 0 0.0628777182 -0.6093134185 -0.0302010738 0 -2.7217665983 -1.6614662993 0.3135069775