Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF93 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1803,-1.7743,-1.3989;.2847,-.8181,-2.3352;-1.3844,-2.3131,-1.8501;.7845,-2.8186,-1.3551;-.3725,-1.1922,-.0881;-1.4804,4.4979,-3.489;-1.5402,1.9583,1.5908;.0969,4.9228,-.8085;-.1529,4.6704,-1.7254;-2.7042,-.445,.7044;-3.1963,-.1099,-.126;1.0592,4.9342,-.8164;-2.4956,.3829,1.3571;-.6653,4.0271,-3.2885;-.9631,3.1465,-2.9851;-2.1026,1.4168,2.1913;-1.4807,.9689,2.8235;2.1862,.1769,3.0512;2.9611,.5886,3.4455;2.3871,-.7902,2.9753;3.3614,.0494,-1.2101;3.4326,-.8531,-.8406;2.8336,-.0655,-2.0071;-3.7756,.3782,-1.4667;-3.8256,-.4127,-2.0161;-2.9864,.8663,-1.8043;2.4909,-2.4604,2.6956;2.8052,-2.505,1.7743;1.5313,-2.6272,2.6291;-.5173,-.0022,3.815;-.6132,-.8858,3.4206;.4224,.2046,3.6617;-.2848,-2.5017,2.393;-.8544,-3.2773,2.4041;-.3363,-2.1516,1.483;3.2239,-2.4642,-.0353;2.3732,-2.6756,-.4522;3.8306,-3.1449,-.3457;-1.4759,1.6247,-2.1382;-1.1836,1.9122,-1.2361;-.879,.8997,-2.3652;-.592,2.5243,.2422;-.3126,3.4299,-.0313;.2255,1.9863,.3381;1.388,.7386,.5334;1.7398,.5864,1.4394;.2893,-.4913,.1444;2.1331,.5804,-.0899;-1.7975,-.7608,.3738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372170/Gau-342604.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372170/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF93/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 15-agua-BF3/ CONF93 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 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4167 1.3942 1.4225 1.447 1.8328 1.8413 0.9915 1.5588 0.9625 0.9849 1.743 0.9833 0.9624 1.7322 1.7663 1.0218 1.0747 1.0155 1.5399 1.3854 0.9779 1.8155 0.9935 1.6894 0.962 0.9907 1.8667 1.7218 1.6966 0.9778 0.9628 1.7452 1.8132 0.9644 0.9874 1.7229 0.9745 0.9762 1.8578 1.8357 0.9724 0.9742 1.9429 0.9624 0.9763 0.9707 0.9631 0.9909 0.9662 1.7059 0.9864 0.9833 1.7165 0.9837 1.6945 0.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 22 22 22 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 37 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 109.297 107.0485 111.7612 108.1797 109.5079 110.949 123.0788 124.1048 114.0861 120.0763 98.9224 84.7948 110.1834 163.9182 104.4487 97.8801 104.4989 109.5413 105.511 105.3079 104.5869 104.3071 98.1465 101.8361 106.1656 102.9642 106.6062 128.3665 119.3935 103.3623 102.3004 93.3069 104.0368 95.1341 100.4753 104.802 98.8386 104.5949 102.7473 96.8548 104.1685 103.182 109.6145 102.9516 162.4793 163.6697 98.9793 121.9316 101.3381 124.3471 100.7102 105.5732 118.5573 95.9436 114.3484 102.4807 116.1277 105.0506 134.995 95.6368 110.1771 102.1144 104.8828 104.4356 111.4287 131.8201 101.4905 100.7959 100.163 107.0844 117.3505 93.572 123.8776 109.3302 106.7233 103.2289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 9 11 13 15 17 20 22 26 28 29 35 37 40 43 44 46 47 48 49 9 11 13 15 17 20 22 26 28 29 35 37 40 43 44 46 47 48 49 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 1 1 6 43 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 1 1 6 43 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 -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 -2 173.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4654 179.8487 170.4166 174.7307 171.3694 170.5627 173.5616 173.2058 171.7936 171.5494 175.514 183.022 169.3139 168.498 176.4151 179.853 172.3451 179.3491 177.2699 182.3283 185.3359 178.2728 186.4292 184.2809 186.8706 188.0367 178.3323 192.1431 186.5033 187.8966 175.187 179.6994 187.585 186.8749 178.3519 175.6486 182.7785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 23 23 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 37 37 37 35 47 49 35 47 49 35 47 49 22 28 38 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 22 37 38 22 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 48 77.6266 -164.6944 -44.5565 -155.7714 -35.2479 98.8287 82.9692 -156.5073 -22.4306 -36.3752 84.1483 -141.775 -46.6016 73.1357 -162.3497 -33.4929 -148.922 -160.4204 84.1504 101.9791 -13.4501 78.9329 178.8575 -51.5129 -47.6189 52.3057 -178.0647 -157.3747 -57.4501 72.1795 106.4544 -133.0681 -19.4719 -119.1993 1.2781 114.8743 -31.4313 89.0462 -157.3576 -10.7953 96.6263 32.3119 160.7133 -73.5435 -145.7814 107.697 108.1081 1.5866 -130.9234 -3.5696 98.4933 122.8685 -109.7777 -7.7148 -59.2368 -168.3455 53.002 -56.1068 173.566 66.705 62.3085 -44.5525 2.644 -107.3201 146.1466 108.31 -1.654 -108.1874 -105.6555 2.6866 -0.2114 108.1307 -94.3028 160.3507 126.9801 21.6336 32.2373 -73.1092 -160.2626 -36.0205 67.4565 -92.8965 165.0993 54.9687 149.3193 47.3151 -62.8154 45.4362 -56.568 -166.6985 -131.9135 -26.2175 82.8417 -31.577 74.1191 -176.8217 -157.4223 56.3306 -56.7678 -52.7426 161.0103 47.9119 -143.0512 -33.9413 73.4794 110.7555 -140.1346 -32.7139 -23.3233 -164.7622 78.4268 -126.022 92.5392 -24.2719 0.6946 -101.842 144.3298 99.781 -2.7556 -116.5838 99.146 -14.9107 -97.2119 12.0794 37.3291 176.4887 -66.1125 147.2093 3.8099 -105.4622 9.1078 -134.2915 116.4363 -101.2279 115.3727 6.1006 -45.5878 65.7357 171.4088 -157.9791 -46.6556 59.0174 96.7949 -151.8816 -46.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 617 A 598 A 924 617 2106.3444489011 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.15D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 32 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00191 0.00230 0.00248 0.00263 0.00293 0.00323 0.00372 0.00394 0.00419 0.00504 0.00541 0.00573 0.00680 0.00758 0.00841 0.00848 0.00927 0.00989 0.01088 0.01189 0.01459 0.01497 0.01584 0.01736 0.01993 0.02165 0.02271 0.02569 0.02601 0.02645 0.02764 0.02914 0.02935 0.03130 0.03250 0.03313 0.03609 0.03676 0.03755 0.03882 0.03958 0.04067 0.04218 0.04306 0.04425 0.04450 0.04462 0.04564 0.04673 0.04831 0.04874 0.04915 0.05022 0.05119 0.05169 0.05328 0.05339 0.05381 0.05511 0.05648 0.05784 0.05912 0.05926 0.05985 0.06064 0.06184 0.06264 0.06326 0.06355 0.06471 0.06572 0.06711 0.06792 0.06896 0.06980 0.07047 0.07062 0.07167 0.07303 0.07329 0.07456 0.07570 0.07704 0.07772 0.07888 0.08117 0.08232 0.08313 0.08586 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A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.72555 2.65580 2.70642 2.72090 3.42669 3.37588 1.87024 2.91969 1.82396 1.85755 3.37918 1.85952 1.82383 3.40129 3.38996 1.92796 1.96720 1.93025 2.95057 2.82207 1.85613 3.41672 1.86932 3.30920 1.82333 1.87018 3.52107 3.33641 3.29230 1.84886 1.83240 3.44480 3.52491 1.82567 1.86833 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0.00014 -0.00030 -0.00002 0.00013 -0.00030 -0.00003 0.00032 0.00029 0.00038 0.00018 0.00015 0.00024 -0.00007 0.00003 -0.00002 -0.00015 -0.00004 -0.00009 -0.00021 -0.00007 -0.00017 -0.00024 -0.00010 -0.00020 -0.00002 -0.00004 -0.00014 -0.00033 0.00016 0.00013 0.00014 0.00005 0.00016 0.00005 -0.00009 0.00003 -0.00009 -0.00022 -0.00011 -0.00023 0.00006 -0.00015 -0.00053 0.00022 0.00001 -0.00037 0.00022 0.00001 -0.00037 -0.00010 -0.00006 0.00002 0.00001 -0.00015 -0.00030 -0.00000 0.00025 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00014 0.00004 -0.00011 -0.00000 -0.00007 0.00041 -0.00004 -0.00004 0.00012 -0.00006 0.00028 -0.00001 -0.00002 -0.00009 -0.00007 -0.00012 -0.00003 0.00000 -0.00031 0.00063 -0.00002 -0.00006 0.00014 -0.00001 -0.00003 -0.00027 0.00007 -0.00003 -0.00003 -0.00010 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00037 -0.00001 -0.00003 0.00017 0.00001 0.00056 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00016 0.00011 -0.00025 -0.00018 0.00025 0.00007 0.00013 0.00005 -0.00005 -0.00006 -0.00033 -0.00009 0.00015 -0.00000 -0.00032 -0.00003 -0.00017 0.00002 -0.00002 0.00010 -0.00006 0.00078 -0.00059 -0.00002 0.00017 -0.00032 -0.00002 0.00015 -0.00004 0.00004 -0.00002 -0.00003 0.00041 0.00022 0.00005 0.00028 -0.00001 0.00004 -0.00011 -0.00003 0.00026 0.00023 -0.00019 -0.00012 -0.00035 0.00001 -0.00030 -0.00024 0.00003 -0.00001 0.00038 0.00003 0.00017 0.00006 -0.00011 -0.00018 0.00002 -0.00003 -0.00017 0.00018 0.00019 -0.00013 -0.00009 -0.00003 0.00024 -0.00024 0.00062 -0.00052 -0.00007 -0.00032 0.00001 -0.00054 -0.00011 0.00028 -0.00024 0.00015 -0.00025 0.00054 -0.00017 0.00007 0.00045 -0.00009 0.00032 0.00028 0.00013 0.00015 0.00018 0.00020 0.00033 -0.00005 0.00024 -0.00008 0.00064 0.00011 -0.00030 -0.00037 -0.00014 -0.00032 0.00061 -0.00018 -0.00046 -0.00004 -0.00020 -0.00014 -0.00032 0.00017 0.00027 0.00027 -0.00060 -0.00058 -0.00056 0.00026 0.00048 0.00022 0.00020 0.00043 0.00017 0.00022 0.00044 0.00018 0.00051 0.00018 0.00048 -0.00003 -0.00005 -0.00009 -0.00011 -0.00033 -0.00035 -0.00045 -0.00021 -0.00050 -0.00043 -0.00018 -0.00047 -0.00058 -0.00033 -0.00062 0.00018 0.00014 -0.00035 0.00029 0.00025 -0.00025 0.00044 0.00040 -0.00009 -0.00120 -0.00109 0.00120 0.00091 0.00126 -0.00024 -0.00003 0.00015 0.00036 0.00014 0.00002 -0.00008 0.00026 0.00015 0.00005 -0.00018 -0.00019 -0.00004 -0.00005 0.00007 0.00019 0.00018 0.00030 0.00018 0.00016 0.00017 -0.00010 -0.00011 -0.00011 -0.00036 -0.00021 -0.00036 -0.00022 0.00099 0.00078 -0.00001 -0.00021 0.00029 0.00008 0.00163 0.00218 0.00229 -0.00102 -0.00061 0.00003 -0.00073 -0.00032 0.00032 -0.00068 -0.00026 0.00038 0.00024 0.00001 -0.00018 0.00024 0.00002 -0.00017 0.00016 -0.00087 -0.00019 0.00013 -0.00089 -0.00022 0.00035 0.00029 0.00026 0.00017 0.00011 0.00008 0.00009 -0.00018 -0.00028 -0.00032 -0.00059 -0.00068 -0.00007 0.00034 0.00010 0.00023 0.00064 0.00040 -0.00114 -0.00126 -0.00211 -0.00177 0.00143 0.00199 0.00162 -0.00023 -0.00011 -0.00005 -0.00034 -0.00022 -0.00016 -0.00036 -0.00024 -0.00018 0.00045 -0.00023 -0.00064 0.00061 -0.00008 -0.00048 0.00081 0.00012 -0.00028 2.72545 2.65574 2.70644 2.72091 3.42654 3.37557 1.87024 2.91994 1.82395 1.85754 3.37917 1.85949 1.82381 3.40143 3.38999 1.92785 1.96720 1.93019 2.95097 2.82203 1.85609 3.41684 1.86926 3.30947 1.82333 1.87016 3.52098 3.33635 3.29218 1.84882 1.83240 3.44449 3.52553 1.82565 1.86827 3.30339 1.84973 1.85031 3.48298 3.47117 1.84870 1.84628 3.50784 1.82348 1.85668 1.84192 1.82534 1.86839 1.83729 3.31912 1.85692 1.86052 3.27803 1.85634 3.26854 1.85441 1.89787 1.86240 1.94049 1.89203 1.91886 1.95026 2.15096 2.12166 1.99388 2.04083 1.76402 1.54996 1.93555 2.85753 1.83684 1.69327 1.93214 1.90595 1.85479 1.83566 1.93612 1.83520 1.75590 1.75711 1.84368 1.78461 1.86406 2.28337 2.15846 1.77348 1.73762 1.55333 1.80685 1.63856 1.62901 1.90491 1.74061 1.84458 1.83715 1.71861 1.82347 1.85617 1.94494 1.80315 2.91880 2.87678 1.67520 2.14769 1.76900 2.19092 1.75243 1.85501 2.09502 1.61733 2.03463 1.79274 1.99154 1.84257 2.32961 1.65003 1.99597 1.74316 1.81917 1.82992 1.99047 2.33283 1.72957 1.76427 1.67235 1.86112 2.07663 1.65670 2.09754 1.96145 1.87344 1.75548 3.01424 3.05368 3.12173 2.97145 3.06311 2.95089 2.89200 3.06286 3.04836 3.02626 2.97027 2.94892 3.19014 2.94658 2.93703 3.04858 3.15120 2.84850 3.12229 3.06785 3.18663 3.26140 3.13909 3.24561 3.23590 3.24223 3.34958 3.12736 3.31173 3.32854 3.23551 3.07215 3.17416 3.23080 3.29826 3.09703 3.15382 3.19067 1.22763 -3.01419 -0.89689 -2.70771 -0.58566 1.71605 1.47282 -2.68832 -0.38661 -0.62887 1.49318 -2.48829 -0.77162 1.32178 -2.82009 -0.63534 -2.64491 -2.82694 1.44667 1.68731 -0.32227 1.39422 3.07628 -0.91487 -0.80872 0.87335 -3.11781 -2.74409 -1.06203 1.23000 1.85150 -2.27129 -0.27542 -2.10647 0.05392 2.04980 -0.48665 1.67374 -2.61357 -0.35084 1.50061 0.59924 2.96929 -1.15648 -2.30827 2.06036 2.01101 0.09645 -2.44056 -0.10818 1.59237 1.95830 -1.99251 -0.29196 -0.93149 -2.81477 1.03047 -0.85281 -3.06710 1.30341 1.26926 -0.64342 -0.20961 -2.04241 2.37244 1.77376 -0.05904 -1.92737 -1.81827 0.12428 -0.00321 1.93935 -1.69010 2.73883 2.14015 0.28590 0.57923 -1.27502 -2.70369 -0.52934 1.20818 -1.57133 2.87505 0.97762 2.64587 0.80907 -1.08837 0.87977 -0.95703 -2.85447 -1.87420 -0.06439 1.81110 -0.25048 1.55932 -2.84838 -2.85765 0.80754 -1.18981 -1.05196 2.61324 0.61588 -2.51445 -0.72330 1.14228 1.82073 -2.67130 -0.80572 -0.31763 -2.76899 1.44658 -2.17002 1.66180 -0.40581 -0.16961 -1.90697 2.39170 1.60812 -0.12924 -2.11375 1.66302 -0.38669 -1.80450 0.18186 0.70030 3.11720 -1.09286 2.66616 0.06577 -1.81890 0.30405 -2.29635 2.10217 -1.59503 2.08776 0.20309 -0.89914 1.13405 2.92678 -2.89351 -0.86032 0.93241 1.59533 -2.65467 -0.86194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.001542 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.504144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4423 1.4054 1.4322 1.4398 1.8133 1.7864 0.9897 1.545 0.9652 0.983 1.7882 0.984 0.9651 1.7999 1.7939 1.0202 1.041 1.0214 1.5614 1.4934 0.9822 1.8081 0.9892 1.7512 0.9649 0.9897 1.8633 1.7656 1.7422 0.9784 0.9697 1.8229 1.8653 0.9661 0.9887 1.748 0.9788 0.9792 1.8433 1.8368 0.9783 0.977 1.8563 0.965 0.9825 0.9747 0.9659 0.9887 0.9723 1.7562 0.9826 0.9846 1.7346 0.9823 1.7293 0.9813 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 22 22 22 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 37 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.7381 106.7091 111.1829 108.4067 109.9409 111.742 123.2318 121.5558 114.2552 116.941 101.0566 88.8022 110.8918 163.7217 105.2462 97.0211 110.7221 109.2081 106.2629 105.1755 110.9498 105.151 100.615 100.6739 105.6366 102.2451 106.8058 130.7828 123.7045 101.614 99.5481 89.018 103.5262 93.8736 93.3377 109.1408 99.7308 105.6884 105.2375 98.4564 104.4744 106.3348 111.4371 103.311 167.241 164.8286 95.9669 123.0399 101.3669 125.537 100.4266 106.2838 120.0534 92.6798 116.5735 102.7169 114.0851 105.5696 133.4671 94.5364 114.3671 99.8859 104.2301 104.8484 114.0551 133.6509 99.0864 101.0928 95.8242 106.6356 118.9685 94.9355 120.1445 112.4127 107.3445 100.5998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 9 11 13 15 17 20 22 26 28 29 35 37 40 43 44 46 47 48 49 9 11 13 15 17 20 22 26 28 29 35 37 40 43 44 46 47 48 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 1 1 6 43 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 1 1 6 43 1 1 1 1 5 2 16 7 1 15 3 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.7029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.9943 178.8682 170.2351 175.5171 169.0647 165.7133 175.4582 174.6682 173.3881 170.1581 168.9654 182.7635 168.8107 168.272 174.6626 180.54 163.1957 178.8752 175.7779 182.5667 186.869 179.8197 185.9537 185.4205 185.7874 191.9247 179.2026 189.7134 190.7218 185.4072 176.0234 181.8777 185.1196 188.9947 177.4369 180.685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 23 23 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 37 37 37 35 47 49 35 47 49 35 47 49 22 28 38 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 22 37 38 22 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 70.3722 -172.6666 -51.3556 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0588602765 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 0 307.7972096 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5.845607 7.145801 0.000000 3.788946 3.190231 4.248375 5.090488 3.417663 3.498725 2.973557 3.376713 3.042350 3.454523 3.072437 3.970984 3.368994 2.969439 2.128240 3.715290 4.224471 5.774358 6.474386 6.143745 4.450580 5.072984 3.918595 2.987928 3.661111 2.150942 6.816119 6.521968 6.451451 5.445895 5.478208 5.440736 5.810004 6.423272 4.983023 6.185913 5.795696 7.062794 0.988724 0.000000 2.799267 1.878503 3.215873 4.045202 3.042307 3.873254 4.220810 4.564900 4.022408 3.782263 3.353189 5.009210 4.084786 3.317841 2.380115 4.809927 5.177549 6.208078 6.950689 6.354943 3.821288 4.397857 3.038026 3.104375 3.383646 2.199183 6.667416 6.192591 6.315582 6.120320 5.919933 6.083928 5.757903 6.279913 4.816247 5.493174 4.965026 6.268816 0.972278 1.554219 0.000000 4.685035 4.351584 5.373197 5.837341 3.816980 4.434315 1.788187 2.770098 2.989672 3.711460 3.709514 3.267434 3.143210 3.844493 3.328058 2.745613 3.144912 4.706044 5.306724 5.301427 4.767010 5.316261 4.562479 4.136514 4.962858 3.556721 6.356410 6.259318 6.061492 4.391535 4.708504 4.295144 5.557452 6.305413 4.943002 6.334882 6.151721 7.274926 2.742824 1.756207 3.144833 0.000000 5.442741 4.905057 6.160687 6.563593 4.691743 3.942954 2.566905 1.799886 2.154266 4.652213 4.556790 2.323871 4.075812 3.351043 3.074385 3.549047 3.961820 5.199524 5.666037 5.873971 5.002968 5.669566 4.874907 4.761331 5.595905 4.101470 7.040567 6.907392 6.839880 5.174964 5.573748 4.985483 6.473373 7.250028 5.866944 6.884760 6.776797 7.798054 3.062323 2.171155 3.567475 0.982645 0.000000 4.225550 3.919928 5.129802 5.221293 3.326552 4.928319 2.173256 3.221056 3.422435 3.840959 4.008542 3.467081 3.353766 4.198719 3.670477 3.023605 3.125398 3.881188 4.490302 4.434727 3.944907 4.432843 3.850527 4.609392 5.336902 3.992135 5.489800 5.354183 5.277810 4.009152 4.262622 3.745582 5.003437 5.823298 4.401705 5.430850 5.324481 6.370328 3.006649 2.098699 3.108148 0.984558 1.577621 0.000000 3.574913 3.456938 4.797249 4.152215 2.718438 6.130517 3.363751 4.634776 4.757513 4.280343 4.682221 4.616131 4.012383 5.285570 4.724771 3.914791 3.605496 2.738413 3.409956 3.040528 2.776797 2.984768 2.910651 5.504482 6.037428 4.909391 3.936324 3.693404 3.881815 3.721877 3.739267 3.206027 4.087653 4.986285 3.538081 3.783334 3.817225 4.723417 3.903598 3.259001 3.548943 2.703658 3.234068 1.734570 0.000000 4.218282 4.295839 5.455048 4.597070 3.227565 7.010590 3.640981 5.199194 5.460838 4.732057 5.285480 5.092661 4.363626 6.162169 5.649724 4.064375 3.538031 1.765554 2.436957 2.162469 3.295405 3.297992 3.619843 6.266966 6.816774 5.751690 3.344092 3.274633 3.404168 3.250476 3.350016 2.544838 3.879650 4.832954 3.556345 3.772913 3.979961 4.689018 4.848476 4.148427 4.514460 3.313150 3.816540 2.371544 0.982331 0.000000 2.055093 2.491253 3.179997 2.836627 0.989691 6.406208 3.429858 5.617643 5.560367 3.045386 3.497506 5.828258 3.156833 5.678675 4.885965 3.692976 3.461662 3.628624 4.508380 3.578705 3.265485 3.256295 2.947797 4.458930 4.816472 4.026417 3.807446 3.528613 3.392786 3.641388 3.267287 3.502802 3.023517 3.757881 2.202040 3.551296 3.159237 4.488740 3.509758 3.116519 2.971191 3.218870 4.032119 2.552549 1.729343 2.291509 0.000000 3.549951 3.172758 4.873887 3.935255 3.065019 6.072044 4.258369 4.833665 4.829709 4.969252 5.276648 4.696889 4.831763 5.168423 4.665318 4.852690 4.578582 3.228469 3.766354 3.382176 1.822911 2.126308 2.114020 5.937183 6.380641 5.244647 4.074398 3.615073 4.173810 4.619797 4.555565 4.046036 4.626480 5.495175 4.026497 3.279408 3.397809 4.158621 4.030777 3.561107 3.528817 3.327211 3.696598 2.383541 0.981306 1.581988 2.139605 0.000000 2.544814 3.364841 2.670581 3.702439 1.545034 6.624559 3.045547 6.221916 6.142172 1.021446 1.633372 6.717902 1.638211 6.146681 5.230973 2.904615 3.014999 5.062112 6.005006 5.066702 5.223171 5.264238 4.688173 2.979727 3.323856 3.006204 5.176288 5.120448 4.438728 3.736932 3.289066 4.130220 3.123465 3.463583 2.337325 5.346293 4.735275 6.212983 3.498481 3.219057 3.278247 3.565608 4.523078 3.450260 3.544062 4.030691 2.111206 4.145433 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,-2.1067,.598;-.4217,-2.3699,-.4011;.214,-2.7483,1.7922;1.7997,-2.6991,.1246;.7342,-.6929,.826;-5.6243,-.7348,-1.4025;-1.3236,2.4872,1.1261;-4.1281,2.0744,-2.0746;-4.4077,1.1312,-2.0552;-.5027,.3377,2.8236;-1.3971,-.1475,2.8978;-3.8137,2.2275,-2.9742;-.6699,1.3201,2.5228;-4.7599,-.6112,-1.814;-4.1081,-.8322,-1.1132;-.8145,2.6885,1.9425;.1063,2.8867,1.6404;2.3748,2.6486,-1.4775;2.6198,3.2085,-2.2242;3.1145,2.0038,-1.3486;.4333,-1.344,-3.0074;1.3911,-1.4584,-2.8442;.0192,-1.8599,-2.2985;-2.7398,-.944,2.8711;-2.5871,-1.8339,3.215;-2.8517,-1.0503,1.8946;4.1941,.7237,-.868;3.8574,-.0787,-1.3163;3.8987,.6273,.0606;1.8029,3.0735,1.2488;2.2432,2.247,1.5319;1.9471,3.0857,.2826;3.0244,.5692,1.675;3.4198,.2009,2.4745;2.2561,-.0037,1.4586;3.0811,-1.5744,-2.0631;2.7387,-2.05,-1.2843;3.7093,-2.1781,-2.4801;-2.8195,-.9456,.15;-2.5212,-.0092,.0417;-2.0514,-1.4831,-.1076;-2.0652,1.6573,-.2735;-2.7443,1.9173,-.9345;-1.2476,1.4433,-.7786;.2901,.8777,-1.3479;1.0102,1.5286,-1.499;.5927,-.1341,.0215;.3349,.2182,-2.0731;-.0041,-.0988,2.0463; 0.2370820 0.1700664 0.1610280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 604 604 604 607 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 5.92D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 600 608 608 608 MxSgAt= 49 MxSgA2= 49. 1 8.85813702e-01 -5.20382379e-01 -1.39699020e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000774590 0.004742528 0.008223524 0.001563454 0.007576563 -0.004502438 -0.009484209 -0.003831631 -0.003032800 0.006959563 -0.007234738 0.000674814 0.000343846 0.000119753 0.002409401 -0.002304699 0.002178160 -0.001751848 0.000482912 0.000940251 -0.000952935 -0.001141248 0.001848020 0.001287592 -0.000520262 -0.000425230 -0.001710378 -0.001661340 -0.000233140 0.000148137 0.000913251 -0.000334270 0.002279780 0.003276834 0.000987804 0.000655783 -0.001024891 -0.002310855 -0.001928475 0.002146742 0.001548356 -0.000538075 -0.000946568 -0.003787438 0.001459768 -0.000412693 0.002308163 0.002723059 -0.000282609 0.000499913 0.000062049 -0.002464676 0.000818099 0.000518743 0.002220859 0.001429309 0.001386490 0.000542782 -0.000666426 0.000205587 0.002039988 0.002308708 0.000279609 0.000664506 -0.002617806 0.001484069 -0.001934162 -0.000003295 -0.003577361 -0.002368768 0.000537848 -0.000329830 -0.001244572 -0.001739201 -0.001564250 0.001763189 0.001021301 -0.000667984 0.001404478 -0.000551892 0.002401098 0.001600226 -0.000497671 -0.003296160 -0.003061049 -0.000392150 0.000025701 -0.001797420 0.001115747 0.002057908 0.000133116 -0.003990271 -0.001546807 0.003603799 0.000702398 -0.000522239 0.001410695 0.001468579 0.003739351 -0.001628430 -0.002264342 0.000297614 -0.000511432 0.001754448 -0.004718282 0.000821510 0.002040510 0.002311314 -0.003777860 -0.000378234 -0.002020800 0.002197577 -0.001912347 -0.000449386 -0.001068621 0.001995534 -0.001387439 0.000379806 0.000445393 0.000813727 0.002505401 -0.004121124 -0.000853552 -0.001692443 0.001394425 0.001074195 -0.000170399 -0.000852472 0.000308562 0.001109224 -0.001162152 0.000201222 -0.000342515 0.001019856 -0.000311357 0.000381405 0.000225584 0.000652664 -0.000717266 -0.000981032 -0.001522360 0.000219976 0.000164081 0.000434193 0.001098403 -0.000903614 -0.000931201 0.009484209 0.002284402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94537954295 -1471.94538152883 -0.000001985872 -1471.94538152163 0.000000007196 -1471.94538155615 -0.000000034522 -1471.94538155652 -0.000000000364 -1471.94538155650 0.000000000015 -1471.94538156 6 1.467088461706e+03 -7.704429720104e+03 2.655106326582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62938.300S Fri Jul 19 04:02:33 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.101024 -0.452421 -0.479710 -0.458737 -1.082047 0.311397 0.381378 -0.726372 0.421473 -0.778658 0.521385 0.309065 0.523562 -0.721369 0.405724 -0.756782 0.414137 -0.780620 0.361252 0.394978 -0.683064 0.380571 0.306222 -0.700331 0.308757 0.391231 -0.722096 0.373903 0.362660 -0.669151 0.327622 0.352416 -0.708647 0.342683 0.373938 -0.662775 0.324652 0.343944 -0.673644 0.406447 0.295403 -0.912325 0.522204 0.419103 -0.929983 0.449972 0.519803 0.454786 0.497040 -0.00000 -24.65087 -24.64577 -24.64071 -19.17047 -19.13787 -19.13475 -19.13108 -19.12914 -19.12706 -19.12464 -19.12401 -19.12330 -19.12266 -19.12264 -19.11979 -19.11815 -19.11627 -19.11531 -6.85726 -1.19967 -1.15778 -1.15423 -1.07591 -1.03070 -1.02854 -1.02608 -1.02186 -1.01965 -1.01766 -1.01528 -1.01016 -1.00880 -1.00500 -1.00093 -0.99792 -0.99467 -0.99219 -0.58092 -0.57068 -0.56681 -0.54867 -0.54700 -0.54504 -0.54353 -0.54146 -0.54049 -0.53480 -0.53303 -0.53120 -0.52744 -0.52632 -0.52506 -0.52147 -0.51947 -0.50288 -0.49595 -0.44628 -0.43806 -0.43599 -0.43312 -0.42663 -0.42087 -0.41744 -0.41557 -0.40834 -0.40742 -0.40482 -0.40282 -0.39911 -0.39427 -0.38977 -0.38835 -0.38167 -0.37814 -0.37346 -0.37221 -0.36191 -0.33918 -0.33277 -0.33160 -0.32985 -0.32849 -0.32742 -0.32626 -0.32447 -0.32390 -0.32342 -0.31943 -0.31800 -0.31786 -0.31625 -0.00648 0.01453 0.02055 0.02386 0.04259 0.05159 0.05883 0.05997 0.06731 0.08142 0.08855 0.09538 0.10073 0.10268 0.10627 0.11024 0.11682 0.11921 0.12485 0.13056 0.13938 0.14065 0.14322 0.14753 0.14851 0.15339 0.15455 0.16199 0.16616 0.16853 0.17105 0.17341 0.17904 0.17975 0.18637 0.18785 0.18963 0.19834 0.20119 0.20375 0.20625 0.20932 0.21325 0.21743 0.21836 0.22582 0.22711 0.23197 0.23900 0.24118 0.24392 0.24426 0.24877 0.25107 0.25527 0.25680 0.25864 0.26486 0.26650 0.26722 0.26806 0.27018 0.27363 0.27596 0.27779 0.28351 0.28729 0.28780 0.29063 0.29297 0.29425 0.30089 0.30532 0.30589 0.30981 0.31085 0.31202 0.31932 0.32498 0.32613 0.33248 0.33483 0.34848 0.35340 0.36162 0.36402 0.37881 0.38422 0.38827 0.39600 0.40515 0.41977 0.42824 0.43676 0.44584 0.44847 0.45703 0.46381 0.47178 0.47661 0.47920 0.48606 0.49372 0.50164 0.50223 0.51549 0.51916 0.52425 0.52945 0.53678 0.54980 0.55527 0.56483 0.56837 0.56892 0.57652 0.58084 0.58465 0.58937 0.59832 0.60366 0.60497 0.61239 0.62211 0.62463 0.62835 0.63655 0.64318 0.64826 0.65046 0.66167 0.67039 0.67499 0.68051 0.68973 0.69253 0.70269 0.70357 0.73014 0.73688 0.74975 0.75635 0.77008 0.82884 0.93422 0.95153 0.95415 0.96097 0.96966 0.97634 0.97900 0.98517 0.98724 0.99377 1.00493 1.00774 1.01723 1.02213 1.02649 1.03338 1.03671 1.04187 1.04556 1.05169 1.05808 1.06310 1.06921 1.07119 1.08091 1.08344 1.08595 1.09425 1.09916 1.10601 1.10773 1.11145 1.11857 1.12248 1.13141 1.14101 1.14627 1.15564 1.15965 1.17133 1.18520 1.19320 1.19657 1.21093 1.21369 1.23117 1.24074 1.24693 1.25298 1.27277 1.27505 1.28960 1.29500 1.30196 1.30574 1.30869 1.31809 1.32214 1.32749 1.33622 1.34009 1.34463 1.35174 1.35293 1.36129 1.37205 1.37567 1.38392 1.38895 1.39509 1.39948 1.40615 1.41080 1.41537 1.42038 1.42504 1.42779 1.43749 1.43884 1.44402 1.44789 1.45469 1.46164 1.46657 1.47859 1.48067 1.49117 1.49936 1.50040 1.51232 1.51655 1.52328 1.52869 1.54194 1.54784 1.55787 1.57186 1.58080 1.58424 1.58737 1.59694 1.60232 1.60783 1.61436 1.62207 1.62606 1.63145 1.64511 1.65531 1.66750 1.67714 1.68744 1.69714 1.70633 1.71041 1.72704 1.73678 1.73753 1.75234 1.75504 1.76029 1.77171 1.77457 1.79887 1.80036 1.81309 1.82109 1.84249 1.85366 1.85961 1.87411 1.87871 1.93188 2.01169 2.01999 2.02720 2.03706 2.04121 2.04587 2.06856 2.07364 2.14858 2.16504 2.19824 2.20535 2.22348 2.23133 2.24703 2.25622 2.26713 2.28756 2.30517 2.31737 2.32324 2.32401 2.32980 2.33404 2.34750 2.35987 2.39289 2.39781 2.40425 2.41572 2.43335 2.46807 2.48125 2.50287 2.51891 2.54470 2.55706 2.56981 2.58320 2.59022 2.59596 2.60004 2.66459 2.67449 2.68593 2.70413 2.72145 2.73166 2.73408 2.74198 2.74993 2.75817 2.76543 2.77363 2.77909 2.79683 2.80836 2.81682 2.83154 2.83990 2.84342 2.86432 2.86762 2.91966 2.92874 2.95691 3.01004 3.06943 3.08119 3.08258 3.08508 3.09093 3.09447 3.10422 3.11202 3.11441 3.12203 3.12371 3.12753 3.13095 3.13782 3.14212 3.14619 3.15215 3.15361 3.15917 3.17137 3.17624 3.18189 3.18592 3.19455 3.19811 3.20434 3.22647 3.22811 3.24509 3.28102 3.29919 3.30613 3.30791 3.31356 3.31796 3.32040 3.32719 3.33157 3.33837 3.35120 3.35836 3.36253 3.36935 3.39347 3.51305 3.56906 3.68814 3.69284 3.69949 3.71265 3.71552 3.72424 3.72894 3.74462 3.75291 3.75902 3.76354 3.78041 3.79111 3.80023 3.81085 3.81944 3.83070 3.84940 3.86177 3.88341 3.88819 3.90138 3.91060 3.91504 3.92280 3.92323 3.92799 3.93432 3.94003 3.94754 3.95097 3.95815 3.96626 3.97047 3.97366 3.98588 3.99566 4.00915 4.09316 4.22226 4.23383 4.39230 4.65612 4.66318 4.98765 4.99902 5.00803 5.01195 5.02624 5.03426 5.04609 5.05624 5.06193 5.07293 5.11238 5.15795 5.16558 5.23688 5.24537 5.36878 5.37079 5.38718 5.41046 5.41473 5.42190 5.42914 5.44457 5.46582 5.48070 5.48280 5.50991 5.54876 5.55702 5.64595 5.65579 5.65847 5.66155 5.66651 5.67391 5.68431 5.69959 5.70730 5.71478 5.73303 5.74033 5.75424 5.75891 5.76199 5.78161 6.35140 6.36621 6.39895 6.43214 6.46029 6.48935 6.54379 6.63122 6.67453 14.59261 49.87473 49.87699 49.89482 49.90222 49.90956 49.91950 49.92373 49.93038 49.94774 49.95060 49.95805 49.96299 49.97503 49.98439 50.01485 66.84865 66.86602 66.87393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.110648 -0.462472 -0.477602 -0.450405 -1.031032 0.316359 0.369724 -0.732450 0.415577 -0.718736 0.511842 0.315498 0.500103 -0.726289 0.401756 -0.745619 0.395779 -0.776228 0.366585 0.383622 -0.665916 0.358777 0.310536 -0.704943 0.314028 0.383405 -0.719356 0.372744 0.357490 -0.696844 0.338909 0.358682 -0.710814 0.349023 0.367991 -0.665627 0.318937 0.344752 -0.680070 0.396047 0.306710 -0.901135 0.509257 0.422008 -0.883542 0.447776 0.495165 0.407126 0.502225 -0.00000 8.92004660e-01 -5.88244773e-01 -1.11931801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2672 -1.4952 -2.8450 3.9332 -119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743 10.4054 -16.9235 6.5182 2.0327 -6.6552 -17.5743 -40.2635 -34.9874 2.1221 27.4978 -101.2674 -11.4298 58.7047 4.8316 -84.3624 30.5859 -4491.7316 -2844.3990 -2350.1382 13.1133 10.8313 65.8658 -196.7526 6.7221 -273.5156 -1214.1540 -1007.4250 -768.6138 -10.5011 -214.0123 -39.1504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9453816 4.951E-9 2.246E-5 8.3318251,2.5134479,-10.845273,3.6002582,13.4026173,-5.3889006 C01 [X(B1F3H30O15)] 1.4113758 -0.5746838 -0.2689499 -0.000004853 0.000080098 0.000022516 -0.000002211 -0.000054430 0.000032167 0.000006079 0.000000041 -0.000009627 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Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF93 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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Optimization 15-agua-BF3/ CONF93 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 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF93/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4423 1.4054 1.4322 1.4398 1.8133 1.7864 0.9897 1.545 0.9652 0.983 1.7882 0.984 0.9651 1.7999 1.7939 1.0202 1.041 1.0214 1.5614 1.4934 0.9822 1.8081 0.9892 1.7512 0.9649 0.9897 1.8633 1.7656 1.7422 0.9784 0.9697 1.8229 1.8653 0.9661 0.9887 1.748 0.9788 0.9792 1.8433 1.8368 0.9783 0.977 1.8563 0.965 0.9825 0.9747 0.9659 0.9887 0.9723 1.7562 0.9826 0.9846 1.7346 0.9823 1.7293 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 22 22 22 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 37 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.7381 106.7091 111.1829 108.4067 109.9409 111.742 123.2318 121.5558 114.2552 116.941 101.0566 88.8022 110.8918 163.7217 105.2462 97.0211 110.7221 109.2081 106.2629 105.1755 110.9498 105.151 100.615 100.6739 105.6366 102.2451 106.8058 130.7828 123.7045 101.614 99.5481 89.018 103.5262 93.8736 93.3377 109.1408 99.7308 105.6884 105.2375 98.4564 104.4744 106.3348 111.4371 103.311 167.241 164.8286 95.9669 123.0399 101.3669 125.537 100.4266 106.2838 120.0534 92.6798 116.5735 102.7169 114.0851 105.5696 133.4671 94.5364 114.3671 99.8859 104.2301 104.8484 114.0551 133.6509 99.0864 101.0928 95.8242 106.6356 118.9685 94.9355 120.1445 112.4127 107.3445 100.5998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 9 11 13 15 17 20 22 26 28 29 35 37 40 43 44 46 47 48 49 9 11 13 15 17 20 22 26 28 29 35 37 40 43 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9943 178.8682 170.2351 175.5171 169.0647 165.7133 175.4582 174.6682 173.3881 170.1581 168.9654 182.7635 168.8107 168.272 174.6626 180.54 163.1957 178.8752 175.7779 182.5667 186.869 179.8197 185.9537 185.4205 185.7874 191.9247 179.2026 189.7134 190.7218 185.4072 176.0234 181.8777 185.1196 188.9947 177.4369 180.685 182.7967 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 23 23 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 37 37 37 35 47 49 35 47 49 35 47 49 22 28 38 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 22 37 38 22 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 48 70.3722 -172.6666 -51.3556 -155.1552 -33.5835 98.3096 84.3746 -154.0538 -22.1607 -36.0438 85.5279 -142.5791 -44.2398 75.7221 -161.6063 -36.4005 -151.5395 -161.9669 82.8941 96.6943 -18.4448 79.9087 176.2698 -52.3899 -46.3115 50.0496 -178.6101 -157.1916 -60.8304 70.5098 106.0725 -130.1434 -15.7601 -120.7086 3.0755 117.4588 -27.9084 95.8757 -149.741 -20.0329 86.0411 34.265 170.0754 -66.3337 -132.2402 118.0518 115.2137 5.5056 -139.8417 -6.1998 91.2402 112.1872 -114.1709 -16.7309 -53.3605 -161.2637 59.0439 -48.8593 -175.7363 74.6688 72.7128 -36.8821 -12.0199 -117.0311 135.9211 101.6348 -3.3763 -110.4242 -104.1589 7.1328 -0.1629 111.1288 -96.8924 156.8785 122.6223 16.3933 33.1711 -73.0579 -155.0033 -30.4536 69.0928 -89.9717 164.7636 56.0115 151.6394 46.3747 -62.3774 50.4461 -54.8186 -163.5707 -107.3971 -3.69 103.7783 -14.3655 89.3416 -163.1901 -163.7405 46.3184 -68.1605 -60.2801 149.7788 35.2999 -144.0874 -41.4583 65.4329 104.3106 -153.0604 -46.1691 -18.2039 -158.6408 82.8986 -124.3147 95.2484 -23.2122 -9.7139 -109.2808 137.0288 92.1253 -7.4416 -121.132 95.3492 -22.0836 -103.2691 10.5211 40.0426 178.4883 -62.709 152.7729 3.7747 -104.2124 17.4401 -131.5581 120.4548 -91.3681 119.6337 11.6466 -51.543 64.9899 167.7291 -165.821 -49.2881 53.4511 91.3588 -152.1083 -49.3691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00023 0.00035 0.00074 0.00082 0.00099 0.00106 0.00124 0.00139 0.00147 0.00155 0.00165 0.00199 0.00240 0.00253 0.00267 0.00286 0.00299 0.00309 0.00359 0.00398 0.00414 0.00419 0.00453 0.00491 0.00498 0.00502 0.00536 0.00551 0.00589 0.00624 0.00631 0.00672 0.00686 0.00690 0.00715 0.00747 0.00785 0.00835 0.00848 0.00875 0.00891 0.00923 0.00953 0.00975 0.01001 0.01034 0.01043 0.01062 0.01098 0.01112 0.01122 0.01158 0.01169 0.01191 0.01236 0.01292 0.01297 0.01318 0.01347 0.01369 0.01448 0.01463 0.01482 0.01540 0.01567 0.01574 0.01627 0.01685 0.01795 0.01846 0.01892 0.01908 0.01944 0.02009 0.02037 0.02116 0.02233 0.02282 0.02427 0.02549 0.02731 0.02929 0.03084 0.03284 0.03549 0.03754 0.04174 0.04242 0.04361 0.04422 0.04534 0.04599 0.04915 0.05053 0.05196 0.05312 0.05521 0.05679 0.06125 0.06279 0.06404 0.06487 0.08613 0.12081 0.13597 0.17947 0.21282 0.23898 0.26174 0.29913 0.31961 0.33250 0.35224 0.36750 0.37238 0.38459 0.38687 0.39833 0.40622 0.42113 0.42997 0.43419 0.43609 0.43990 0.44739 0.44962 0.45529 0.45951 0.46150 0.46598 0.46835 0.47940 0.48942 0.50420 0.52361 0.52516 0.52638 0.52669 0.52752 0.52777 Angle between quadratic step and forces= 78.77 degrees. 1 2 3 0.00177533 0.00000445 0.00000000 0.00000931 0.00000244 0.00000244 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.72555 2.65580 2.70642 2.72090 3.42669 3.37588 1.87024 2.91969 1.82396 1.85755 3.37918 1.85952 1.82383 3.40129 3.38996 1.92796 1.96720 1.93025 2.95057 2.82207 1.85613 3.41672 1.86932 3.30920 1.82333 1.87018 3.52107 3.33641 3.29230 1.84886 1.83240 3.44480 3.52491 1.82567 1.86833 3.30325 1.84974 1.85034 3.48325 3.47110 1.84873 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3.06265 3.04854 3.02605 2.97145 2.94853 3.18999 2.94661 2.93825 3.04916 3.15139 2.84938 3.12238 3.06886 3.18643 3.26194 3.13910 3.24487 3.23604 3.24143 3.35005 3.12717 3.31288 3.32835 3.23414 3.07168 3.17384 3.22989 3.29650 3.09860 3.15426 3.19049 1.22504 -3.01687 -0.89959 -2.70703 -0.58328 1.71820 1.47337 -2.68607 -0.38459 -0.62810 1.49565 -2.48606 -0.76932 1.32405 -2.81752 -0.63633 -2.64600 -2.82719 1.44633 1.68620 -0.32347 1.39342 3.07593 -0.91702 -0.81070 0.87181 -3.12114 -2.74606 -1.06355 1.22669 1.85228 -2.27073 -0.27607 -2.10537 0.05481 2.04946 -0.48604 1.67413 -2.61439 -0.35229 1.49858 0.60074 2.97052 -1.15564 -2.30816 2.06069 2.01083 0.09649 -2.44113 -0.10799 1.59263 1.95779 -1.99225 -0.29164 -0.93149 -2.81436 1.03062 -0.85225 -3.06466 1.30551 1.27144 -0.64158 -0.21193 -2.04230 2.37254 1.77121 -0.05917 -1.92751 -1.81842 0.12436 -0.00434 1.93844 -1.68355 2.74531 2.13949 0.28517 0.57960 -1.27472 -2.69769 -0.51771 1.22010 -1.57748 2.87237 0.97597 2.64245 0.80911 -1.08729 0.87517 -0.95817 -2.85457 -1.87359 -0.06390 1.81184 -0.25089 1.55880 -2.84865 -2.85413 0.80605 -1.18917 -1.04857 2.61160 0.61639 -2.51289 -0.72369 1.14170 1.82145 -2.67254 -0.80714 -0.31838 -2.76919 1.44556 -2.16995 1.66242 -0.40601 -0.16940 -1.90709 2.39134 1.60839 -0.12931 -2.11406 1.65568 -0.39387 -1.81519 0.17141 0.70942 3.12757 -1.08359 2.66578 0.06615 -1.81851 0.30415 -2.29548 2.10305 -1.59633 2.08723 0.20257 -0.89519 1.13449 2.92580 -2.89088 -0.86121 0.93010 1.59806 -2.65545 -0.86414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.012016 0.001775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.762894e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2110.3319546716 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0591390369 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.442298 0.000000 1.405388 2.314660 0.000000 1.432177 2.306326 2.301597 0.000000 1.439840 2.377848 2.329916 2.377393 0.000000 6.666004 5.544702 6.953119 7.829809 6.737801 0.000000 5.002483 5.170858 5.497146 6.136437 3.799722 5.938905 0.000000 6.843654 6.024202 7.554136 7.922273 6.301904 3.252979 4.275518 0.000000 6.515148 5.557170 7.156290 7.612760 6.169880 2.321166 4.633651 0.984017 0.000000 3.480094 4.211476 3.331795 4.669863 2.565630 6.726097 2.859373 6.336594 6.299276 0.000000 3.613215 4.095524 3.253055 4.941724 3.021945 6.058529 3.175852 6.092601 5.935483 1.020233 0.000000 7.133882 6.266061 7.981204 8.086096 6.607134 3.810926 4.804208 0.965130 1.548950 6.938933 6.779411 0.000000 4.125816 4.714595 4.226975 5.291924 2.983786 6.646498 1.933956 5.802077 5.913053 1.040997 1.680293 6.397156 0.000000 6.051386 4.889790 6.504733 7.151662 6.096015 0.965199 5.481968 2.771218 1.793888 6.366391 5.807187 3.209279 6.266190 0.000000 5.155100 4.057288 5.549178 6.318196 5.218023 1.546588 4.877135 3.061593 2.198168 5.464975 4.889381 3.593287 5.447391 0.982221 0.000000 5.173015 5.588826 5.535311 6.258233 3.883213 6.785396 0.982971 5.243485 5.596202 2.529846 3.048781 5.777686 1.493375 6.369065 5.707945 0.000000 5.123472 5.663843 5.638083 6.030468 3.724425 7.430648 1.571280 5.691400 6.092281 2.875493 3.612172 6.090688 1.958397 6.917262 6.258959 0.989201 0.000000 5.488680 5.845102 6.669840 5.612146 4.377683 8.685546 4.525829 6.555500 6.974159 5.667496 6.417880 6.380912 5.199796 7.851402 7.367332 4.676541 3.863200 0.000000 6.352767 6.610077 7.576420 6.410101 5.299099 9.175474 5.224460 6.844193 7.330039 6.593332 7.323449 6.551004 6.076349 8.319787 7.926315 5.424597 4.621294 0.964867 0.000000 5.204338 5.703645 6.392125 5.100648 4.203211 9.157937 5.104285 7.279197 7.605464 5.767755 6.558497 7.119868 5.456764 8.310270 7.762969 5.170754 4.331545 0.989658 1.569256 0.000000 3.688282 2.928531 5.005593 3.676032 3.899937 6.296066 5.903403 5.775965 5.519761 6.140413 6.297050 5.549200 6.236779 5.378727 4.947106 6.505346 6.293486 4.695875 5.110711 4.598718 0.000000 3.594336 3.175826 4.954326 3.243518 3.806327 7.198457 6.220995 6.598118 6.399571 6.239932 6.516374 6.379138 6.385361 6.294029 5.799133 6.706303 6.375167 4.438848 4.865594 4.146543 0.978373 0.000000 2.961427 2.013565 4.190508 3.121830 3.411081 5.823861 5.694575 5.720971 5.348183 5.597988 5.651473 5.644033 5.816534 4.963294 4.415384 6.274494 6.168720 5.152687 5.697156 5.040976 0.969666 1.530112 0.000000 4.191843 4.256130 3.625554 5.588427 4.039077 5.160255 4.101761 5.958136 5.599749 2.578665 1.561373 6.736478 3.087417 5.112913 4.214262 4.214811 4.928470 7.614306 8.481237 7.795385 6.692210 7.070678 5.930923 0.000000 4.121090 4.248810 3.272114 5.435297 4.247307 5.635043 4.963041 6.754966 6.315114 3.035349 2.088168 7.503683 3.755311 5.613042 4.695747 5.021291 5.658418 8.169023 9.062099 8.249921 6.934001 7.258152 6.098466 0.966101 0.000000 3.821829 3.594012 3.506066 5.242800 3.758766 4.319433 3.929363 5.210371 4.772909 2.882247 1.984237 5.947660 3.282348 4.193729 3.266958 4.258098 4.931015 7.236733 8.064709 7.445874 5.908216 6.373748 5.145821 0.988678 1.558011 0.000000 4.815343 5.576140 5.913677 4.293468 4.104523 9.940434 6.126233 8.516982 8.692830 5.986355 6.797140 8.415613 5.959133 9.102234 8.450255 6.070022 5.261189 2.717816 3.239100 1.742209 4.795411 4.064914 5.113790 8.052364 8.318369 7.773149 0.000000 4.299781 4.939439 5.483056 3.630069 3.836868 9.504744 6.276306 8.305391 8.385783 6.026875 6.735996 8.180078 6.098547 8.648117 8.003661 6.332800 5.621963 3.108411 3.627843 2.211296 4.023126 3.212587 4.343893 7.861745 8.071240 7.501115 0.978843 0.000000 4.329689 5.278473 5.288650 3.933825 3.513285 9.730536 5.645119 8.431114 8.586436 5.204888 6.057721 8.441154 5.235938 8.945400 8.222978 5.477691 4.688616 2.962088 3.676757 2.120325 5.030701 4.367625 5.177082 7.378225 7.620565 7.193503 0.979160 1.547905 0.000000 5.361166 6.107517 6.059119 5.881047 3.937870 8.757564 3.183354 6.871684 7.297949 3.909033 4.830531 7.077856 3.288181 8.125746 7.468165 2.735009 1.751151 2.817871 3.570326 3.100110 6.285310 6.120488 6.332713 6.277619 6.871673 6.252055 3.964835 4.553796 3.433412 0.000000 4.751598 5.670458 5.398002 5.161498 3.379145 8.910599 3.597860 7.323270 7.638476 3.585302 4.566355 7.549284 3.213643 8.270890 7.537723 3.116634 2.233219 3.038893 3.895389 3.019100 6.064309 5.797071 6.040237 6.066869 6.543568 6.079665 3.447512 4.015779 2.743864 0.978306 0.000000 5.377395 5.986814 6.270366 5.788812 4.005530 8.646407 3.430306 6.594448 7.047547 4.473245 5.336333 6.673077 3.870977 7.940140 7.345961 3.246470 2.296023 1.863272 2.598343 2.278961 5.721634 5.543851 5.902307 6.701201 7.304761 6.537084 3.457096 4.027257 3.146727 0.977026 1.533557 0.000000 3.777873 4.982342 4.349424 3.819032 2.749312 9.272038 4.783883 8.214858 8.334615 3.716679 4.643168 8.433577 3.864064 8.611716 7.785278 4.393274 3.726586 3.832006 4.725791 3.347851 5.683184 5.215509 5.542547 6.078381 6.295637 6.099173 2.803281 3.171962 1.836827 2.818766 1.856323 3.071204 0.000000 4.109035 5.443811 4.409133 4.068986 3.275503 9.884417 5.435559 9.009737 9.091347 3.940417 4.848051 9.280045 4.240398 9.271357 8.402871 4.939722 4.346051 4.764596 5.635843 4.237840 6.430937 5.929353 6.212250 6.277656 6.385251 6.421366 3.470526 3.826192 2.497567 3.516863 2.541524 3.910904 0.964955 0.000000 2.820759 4.028361 3.437147 3.041821 1.786436 8.415490 4.373766 7.586866 7.618432 3.096955 3.929154 7.840341 3.383339 7.765508 6.914016 4.112349 3.606848 3.958500 4.900336 3.556265 5.006371 4.623642 4.750200 5.276235 5.467255 5.232155 3.114076 3.204646 2.247363 3.117496 2.251979 3.320082 0.982511 1.558249 0.000000 3.687352 3.957804 4.945829 2.773686 3.825167 8.770613 6.787368 8.079959 7.962464 6.354492 6.833782 7.926048 6.593829 7.903844 7.289507 7.028003 6.516632 4.321508 4.807736 3.648996 2.820534 1.865300 3.084121 7.656807 7.749410 7.150948 2.819273 1.843257 3.166408 5.848518 5.313073 5.338913 4.309436 4.884284 3.943310 0.000000 2.861073 3.297011 4.040552 1.813326 3.211394 8.466590 6.549687 8.049152 7.860341 5.751740 6.181756 8.005466 6.121293 7.653788 6.956371 6.744711 6.313029 4.716663 5.343147 4.071704 2.963567 2.144624 2.908689 6.964530 6.975232 6.508268 3.159852 2.266862 3.212805 5.791570 5.161416 5.427393 3.962141 4.433796 3.455881 0.974710 0.000000 4.386659 4.628599 5.549279 3.271532 4.689083 9.505771 7.752390 8.925981 8.775923 7.224932 7.688988 8.732081 7.512929 8.638684 8.049315 7.981747 7.457362 5.107160 5.501582 4.372926 3.421417 2.454466 3.708239 8.470524 8.496875 7.965994 3.354734 2.404960 3.789610 6.717000 6.150329 6.200373 5.028018 5.503753 4.727855 0.965938 1.545482 0.000000 3.624622 2.842967 3.892168 4.940937 3.626251 3.212683 3.869671 3.972634 3.420229 3.763279 3.195321 4.562619 3.922249 2.781033 1.808051 4.521009 5.046615 6.522931 7.244276 6.793875 4.550698 5.192127 3.858708 2.722292 3.199531 1.748006 7.281012 6.890819 6.900500 6.223086 6.142746 6.244105 6.226675 6.756240 5.325547 6.333273 5.845607 7.145801 0.000000 3.788946 3.190231 4.248375 5.090488 3.417663 3.498725 2.973557 3.376713 3.042350 3.454523 3.072437 3.970984 3.368994 2.969439 2.128240 3.715290 4.224471 5.774358 6.474386 6.143745 4.450580 5.072984 3.918595 2.987928 3.661111 2.150942 6.816119 6.521968 6.451451 5.445895 5.478208 5.440736 5.810004 6.423272 4.983023 6.185913 5.795696 7.062794 0.988724 0.000000 2.799267 1.878503 3.215873 4.045202 3.042307 3.873254 4.220810 4.564900 4.022408 3.782263 3.353189 5.009210 4.084786 3.317841 2.380115 4.809927 5.177549 6.208078 6.950689 6.354943 3.821288 4.397857 3.038026 3.104375 3.383646 2.199183 6.667416 6.192591 6.315582 6.120320 5.919933 6.083928 5.757903 6.279913 4.816247 5.493174 4.965026 6.268816 0.972278 1.554219 0.000000 4.685035 4.351584 5.373197 5.837341 3.816980 4.434315 1.788187 2.770098 2.989672 3.711460 3.709514 3.267434 3.143210 3.844493 3.328058 2.745613 3.144912 4.706044 5.306724 5.301427 4.767010 5.316261 4.562479 4.136514 4.962858 3.556721 6.356410 6.259318 6.061492 4.391535 4.708504 4.295144 5.557452 6.305413 4.943002 6.334882 6.151721 7.274926 2.742824 1.756207 3.144833 0.000000 5.442741 4.905057 6.160687 6.563593 4.691743 3.942954 2.566905 1.799886 2.154266 4.652213 4.556790 2.323871 4.075812 3.351043 3.074385 3.549047 3.961820 5.199524 5.666037 5.873971 5.002968 5.669566 4.874907 4.761331 5.595905 4.101470 7.040567 6.907392 6.839880 5.174964 5.573748 4.985483 6.473373 7.250028 5.866944 6.884760 6.776797 7.798054 3.062323 2.171155 3.567475 0.982645 0.000000 4.225550 3.919928 5.129802 5.221293 3.326552 4.928319 2.173256 3.221056 3.422435 3.840959 4.008542 3.467081 3.353766 4.198719 3.670477 3.023605 3.125398 3.881188 4.490302 4.434727 3.944907 4.432843 3.850527 4.609392 5.336902 3.992135 5.489800 5.354183 5.277810 4.009152 4.262622 3.745582 5.003437 5.823298 4.401705 5.430850 5.324481 6.370328 3.006649 2.098699 3.108148 0.984558 1.577621 0.000000 3.574913 3.456938 4.797249 4.152215 2.718438 6.130517 3.363751 4.634776 4.757513 4.280343 4.682221 4.616131 4.012383 5.285570 4.724771 3.914791 3.605496 2.738413 3.409956 3.040528 2.776797 2.984768 2.910651 5.504482 6.037428 4.909391 3.936324 3.693404 3.881815 3.721877 3.739267 3.206027 4.087653 4.986285 3.538081 3.783334 3.817225 4.723417 3.903598 3.259001 3.548943 2.703658 3.234068 1.734570 0.000000 4.218282 4.295839 5.455048 4.597070 3.227565 7.010590 3.640981 5.199194 5.460838 4.732057 5.285480 5.092661 4.363626 6.162169 5.649724 4.064375 3.538031 1.765554 2.436957 2.162469 3.295405 3.297992 3.619843 6.266966 6.816774 5.751690 3.344092 3.274633 3.404168 3.250476 3.350016 2.544838 3.879650 4.832954 3.556345 3.772913 3.979961 4.689018 4.848476 4.148427 4.514460 3.313150 3.816540 2.371544 0.982331 0.000000 2.055093 2.491253 3.179997 2.836627 0.989691 6.406208 3.429858 5.617643 5.560367 3.045386 3.497506 5.828258 3.156833 5.678675 4.885965 3.692976 3.461662 3.628624 4.508380 3.578705 3.265485 3.256295 2.947797 4.458930 4.816472 4.026417 3.807446 3.528613 3.392786 3.641388 3.267287 3.502802 3.023517 3.757881 2.202040 3.551296 3.159237 4.488740 3.509758 3.116519 2.971191 3.218870 4.032119 2.552549 1.729343 2.291509 0.000000 3.549951 3.172758 4.873887 3.935255 3.065019 6.072044 4.258369 4.833665 4.829709 4.969252 5.276648 4.696889 4.831763 5.168423 4.665318 4.852690 4.578582 3.228469 3.766354 3.382176 1.822911 2.126308 2.114020 5.937183 6.380641 5.244647 4.074398 3.615073 4.173810 4.619797 4.555565 4.046036 4.626480 5.495175 4.026497 3.279408 3.397809 4.158621 4.030777 3.561107 3.528817 3.327211 3.696598 2.383541 0.981306 1.581988 2.139605 0.000000 2.544814 3.364841 2.670581 3.702439 1.545034 6.624559 3.045547 6.221916 6.142172 1.021446 1.633372 6.717902 1.638211 6.146681 5.230973 2.904615 3.014999 5.062112 6.005006 5.066702 5.223171 5.264238 4.688173 2.979727 3.323856 3.006204 5.176288 5.120448 4.438728 3.736932 3.289066 4.130220 3.123465 3.463583 2.337325 5.346293 4.735275 6.212983 3.498481 3.219057 3.278247 3.565608 4.523078 3.450260 3.544062 4.030691 2.111206 4.145433 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,-2.1067,.598;-.4217,-2.3699,-.4011;.214,-2.7483,1.7922;1.7997,-2.6991,.1246;.7342,-.6929,.826;-5.6243,-.7348,-1.4025;-1.3236,2.4872,1.1261;-4.1281,2.0744,-2.0746;-4.4077,1.1312,-2.0552;-.5027,.3377,2.8236;-1.3971,-.1475,2.8978;-3.8137,2.2275,-2.9742;-.6699,1.3201,2.5228;-4.7599,-.6112,-1.814;-4.1081,-.8322,-1.1132;-.8145,2.6885,1.9425;.1063,2.8867,1.6404;2.3748,2.6486,-1.4775;2.6198,3.2085,-2.2242;3.1145,2.0038,-1.3486;.4333,-1.344,-3.0074;1.3911,-1.4584,-2.8442;.0192,-1.8599,-2.2985;-2.7398,-.944,2.8711;-2.5871,-1.8339,3.215;-2.8517,-1.0503,1.8946;4.1941,.7237,-.868;3.8574,-.0787,-1.3163;3.8987,.6273,.0606;1.8029,3.0735,1.2488;2.2432,2.247,1.5319;1.9471,3.0857,.2826;3.0244,.5692,1.675;3.4198,.2009,2.4745;2.2561,-.0037,1.4586;3.0811,-1.5744,-2.0631;2.7387,-2.05,-1.2843;3.7093,-2.1781,-2.4801;-2.8195,-.9456,.15;-2.5212,-.0092,.0417;-2.0514,-1.4831,-.1076;-2.0652,1.6573,-.2735;-2.7443,1.9173,-.9345;-1.2476,1.4433,-.7786;.2901,.8777,-1.3479;1.0102,1.5286,-1.499;.5927,-.1341,.0215;.3349,.2182,-2.0731;-.0041,-.0988,2.0463; 0.2370820 0.1700664 0.1610280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 5.92D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 600 608 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94538155651 -1471.94538156 1 1.467088469326e+03 -7.704429748336e+03 2.655106347194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.01D+01 1.00D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.89D+00 1.44D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.71D-02 1.62D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.02D-04 7.57D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.80D-07 2.49D-05. 91 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.32D-10 1.18D-06. 9 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.95D-13 3.30D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.15D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 838 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.613 1.672 186.685 0.314 -2.464 184.489 174.159 1.216 173.405 -0.516 -3.586 173.990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30634.800S Fri Jul 19 04:36:19 2024 -24.65087 -24.64577 -24.64071 -19.17047 -19.13787 -19.13475 -19.13108 -19.12914 -19.12706 -19.12464 -19.12401 -19.12330 -19.12266 -19.12264 -19.11979 -19.11815 -19.11627 -19.11531 -6.85726 -1.19967 -1.15778 -1.15423 -1.07591 -1.03070 -1.02854 -1.02608 -1.02186 -1.01965 -1.01766 -1.01528 -1.01016 -1.00880 -1.00500 -1.00093 -0.99792 -0.99467 -0.99219 -0.58093 -0.57068 -0.56681 -0.54867 -0.54700 -0.54504 -0.54353 -0.54146 -0.54049 -0.53480 -0.53303 -0.53120 -0.52744 -0.52632 -0.52506 -0.52147 -0.51947 -0.50288 -0.49595 -0.44628 -0.43806 -0.43599 -0.43312 -0.42663 -0.42087 -0.41744 -0.41557 -0.40834 -0.40742 -0.40482 -0.40282 -0.39911 -0.39427 -0.38977 -0.38835 -0.38167 -0.37814 -0.37346 -0.37221 -0.36191 -0.33918 -0.33277 -0.33160 -0.32985 -0.32849 -0.32742 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3.18592 3.19455 3.19811 3.20434 3.22647 3.22811 3.24509 3.28102 3.29919 3.30613 3.30791 3.31356 3.31796 3.32040 3.32719 3.33157 3.33837 3.35120 3.35836 3.36253 3.36935 3.39347 3.51305 3.56906 3.68814 3.69284 3.69949 3.71265 3.71552 3.72424 3.72894 3.74462 3.75291 3.75902 3.76354 3.78041 3.79111 3.80023 3.81085 3.81944 3.83070 3.84940 3.86177 3.88341 3.88819 3.90138 3.91060 3.91504 3.92280 3.92323 3.92799 3.93432 3.94003 3.94754 3.95097 3.95815 3.96626 3.97047 3.97366 3.98588 3.99566 4.00915 4.09316 4.22226 4.23383 4.39230 4.65612 4.66318 4.98765 4.99902 5.00803 5.01195 5.02624 5.03426 5.04609 5.05624 5.06193 5.07293 5.11238 5.15795 5.16558 5.23688 5.24537 5.36878 5.37079 5.38718 5.41046 5.41473 5.42190 5.42914 5.44457 5.46582 5.48070 5.48280 5.50991 5.54876 5.55702 5.64595 5.65579 5.65847 5.66155 5.66651 5.67391 5.68431 5.69959 5.70730 5.71478 5.73303 5.74033 5.75423 5.75891 5.76199 5.78161 6.35140 6.36621 6.39895 6.43214 6.46029 6.48935 6.54379 6.63122 6.67453 14.59261 49.87473 49.87699 49.89482 49.90222 49.90956 49.91950 49.92373 49.93038 49.94774 49.95060 49.95805 49.96299 49.97503 49.98439 50.01485 66.84865 66.86602 66.87393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.110648 -0.462472 -0.477602 -0.450405 -1.031032 0.316358 0.369724 -0.732450 0.415577 -0.718736 0.511842 0.315498 0.500103 -0.726289 0.401756 -0.745619 0.395779 -0.776228 0.366585 0.383622 -0.665916 0.358777 0.310536 -0.704943 0.314028 0.383405 -0.719356 0.372745 0.357490 -0.696844 0.338909 0.358682 -0.710814 0.349023 0.367991 -0.665627 0.318938 0.344752 -0.680070 0.396047 0.306710 -0.901135 0.509257 0.422008 -0.883543 0.447776 0.495165 0.407126 0.502225 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.110648 -0.462472 -0.477602 -0.450405 -0.535867 -0.001376 0.795434 -0.008174 0.019884 -0.026021 0.003397 -0.007510 0.010878 0.000746 0.006201 -0.001938 0.022687 0.030129 -0.028640 -0.00000 8.92004336e-01 -5.88244766e-01 -1.11931842e+00 1.87613139e+02 1.67219975e+00 1.86684752e+02 3.13764774e-01 -2.46365750e+00 1.84488928e+02 -8.7975 -3.2247 0.0007 0.0008 0.0011 12.1626 24.0954 33.4242 39.6977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4347 33.1998 39.6621 42.2851 46.2845 47.7294 54.1466 55.6915 59.0906 61.2207 69.5702 70.5228 75.2727 78.9486 80.9193 87.4905 95.4293 99.9533 114.5436 130.1260 144.7423 157.8533 162.9506 172.4965 177.9184 179.1348 183.6241 190.6003 196.1122 204.5795 210.7876 215.5652 225.6972 236.0101 240.9400 246.5644 250.4295 251.7248 254.9584 257.4676 265.4461 276.9223 282.0177 289.2659 294.7569 312.9844 320.8884 353.1120 362.8524 364.3714 379.9907 401.8535 415.2551 438.2147 439.8370 446.7040 457.6533 470.2610 492.1183 505.6237 515.3476 527.6379 546.5649 552.4238 563.3141 581.7167 592.4811 605.4166 614.7531 635.4209 649.7214 655.6398 666.7326 692.2770 697.9020 708.5431 719.2367 731.2569 742.4403 748.4684 762.6617 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF93/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 15-agua-BF3/ CONF93 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 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2110.3319546716 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0591390369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442298 0.000000 1.405388 2.314660 0.000000 1.432177 2.306326 2.301597 0.000000 1.439840 2.377848 2.329916 2.377393 0.000000 6.666004 5.544702 6.953119 7.829809 6.737801 0.000000 5.002483 5.170858 5.497146 6.136437 3.799722 5.938905 0.000000 6.843654 6.024202 7.554136 7.922273 6.301904 3.252979 4.275518 0.000000 6.515148 5.557170 7.156290 7.612760 6.169880 2.321166 4.633651 0.984017 0.000000 3.480094 4.211476 3.331795 4.669863 2.565630 6.726097 2.859373 6.336594 6.299276 0.000000 3.613215 4.095524 3.253055 4.941724 3.021945 6.058529 3.175852 6.092601 5.935483 1.020233 0.000000 7.133882 6.266061 7.981204 8.086096 6.607134 3.810926 4.804208 0.965130 1.548950 6.938933 6.779411 0.000000 4.125816 4.714595 4.226975 5.291924 2.983786 6.646498 1.933956 5.802077 5.913053 1.040997 1.680293 6.397156 0.000000 6.051386 4.889790 6.504733 7.151662 6.096015 0.965199 5.481968 2.771218 1.793888 6.366391 5.807187 3.209279 6.266190 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6.296066 5.903403 5.775965 5.519761 6.140413 6.297050 5.549200 6.236779 5.378727 4.947106 6.505346 6.293486 4.695875 5.110711 4.598718 0.000000 3.594336 3.175826 4.954326 3.243518 3.806327 7.198457 6.220995 6.598118 6.399571 6.239932 6.516374 6.379138 6.385361 6.294029 5.799133 6.706303 6.375167 4.438848 4.865594 4.146543 0.978373 0.000000 2.961427 2.013565 4.190508 3.121830 3.411081 5.823861 5.694575 5.720971 5.348183 5.597988 5.651473 5.644033 5.816534 4.963294 4.415384 6.274494 6.168720 5.152687 5.697156 5.040976 0.969666 1.530112 0.000000 4.191843 4.256130 3.625554 5.588427 4.039077 5.160255 4.101761 5.958136 5.599749 2.578665 1.561373 6.736478 3.087417 5.112913 4.214262 4.214811 4.928470 7.614306 8.481237 7.795385 6.692210 7.070678 5.930923 0.000000 4.121090 4.248810 3.272114 5.435297 4.247307 5.635043 4.963041 6.754966 6.315114 3.035349 2.088168 7.503683 3.755311 5.613042 4.695747 5.021291 5.658418 8.169023 9.062099 8.249921 6.934001 7.258152 6.098466 0.966101 0.000000 3.821829 3.594012 3.506066 5.242800 3.758766 4.319433 3.929363 5.210371 4.772909 2.882247 1.984237 5.947660 3.282348 4.193729 3.266958 4.258098 4.931015 7.236733 8.064709 7.445874 5.908216 6.373748 5.145821 0.988678 1.558011 0.000000 4.815343 5.576140 5.913677 4.293468 4.104523 9.940434 6.126233 8.516982 8.692830 5.986355 6.797140 8.415613 5.959133 9.102234 8.450255 6.070022 5.261189 2.717816 3.239100 1.742209 4.795411 4.064914 5.113790 8.052364 8.318369 7.773149 0.000000 4.299781 4.939439 5.483056 3.630069 3.836868 9.504744 6.276306 8.305391 8.385783 6.026875 6.735996 8.180078 6.098547 8.648117 8.003661 6.332800 5.621963 3.108411 3.627843 2.211296 4.023126 3.212587 4.343893 7.861745 8.071240 7.501115 0.978843 0.000000 4.329689 5.278473 5.288650 3.933825 3.513285 9.730536 5.645119 8.431114 8.586436 5.204888 6.057721 8.441154 5.235938 8.945400 8.222978 5.477691 4.688616 2.962088 3.676757 2.120325 5.030701 4.367625 5.177082 7.378225 7.620565 7.193503 0.979160 1.547905 0.000000 5.361166 6.107517 6.059119 5.881047 3.937870 8.757564 3.183354 6.871684 7.297949 3.909033 4.830531 7.077856 3.288181 8.125746 7.468165 2.735009 1.751151 2.817871 3.570326 3.100110 6.285310 6.120488 6.332713 6.277619 6.871673 6.252055 3.964835 4.553796 3.433412 0.000000 4.751598 5.670458 5.398002 5.161498 3.379145 8.910599 3.597860 7.323270 7.638476 3.585302 4.566355 7.549284 3.213643 8.270890 7.537723 3.116634 2.233219 3.038893 3.895389 3.019100 6.064309 5.797071 6.040237 6.066869 6.543568 6.079665 3.447512 4.015779 2.743864 0.978306 0.000000 5.377395 5.986814 6.270366 5.788812 4.005530 8.646407 3.430306 6.594448 7.047547 4.473245 5.336333 6.673077 3.870977 7.940140 7.345961 3.246470 2.296023 1.863272 2.598343 2.278961 5.721634 5.543851 5.902307 6.701201 7.304761 6.537084 3.457096 4.027257 3.146727 0.977026 1.533557 0.000000 3.777873 4.982342 4.349424 3.819032 2.749312 9.272038 4.783883 8.214858 8.334615 3.716679 4.643168 8.433577 3.864064 8.611716 7.785278 4.393274 3.726586 3.832006 4.725791 3.347851 5.683184 5.215509 5.542547 6.078381 6.295637 6.099173 2.803281 3.171962 1.836827 2.818766 1.856323 3.071204 0.000000 4.109035 5.443811 4.409133 4.068986 3.275503 9.884417 5.435559 9.009737 9.091347 3.940417 4.848051 9.280045 4.240398 9.271357 8.402871 4.939722 4.346051 4.764596 5.635843 4.237840 6.430937 5.929353 6.212250 6.277656 6.385251 6.421366 3.470526 3.826192 2.497567 3.516863 2.541524 3.910904 0.964955 0.000000 2.820759 4.028361 3.437147 3.041821 1.786436 8.415490 4.373766 7.586866 7.618432 3.096955 3.929154 7.840341 3.383339 7.765508 6.914016 4.112349 3.606848 3.958500 4.900336 3.556265 5.006371 4.623642 4.750200 5.276235 5.467255 5.232155 3.114076 3.204646 2.247363 3.117496 2.251979 3.320082 0.982511 1.558249 0.000000 3.687352 3.957804 4.945829 2.773686 3.825167 8.770613 6.787368 8.079959 7.962464 6.354492 6.833782 7.926048 6.593829 7.903844 7.289507 7.028003 6.516632 4.321508 4.807736 3.648996 2.820534 1.865300 3.084121 7.656807 7.749410 7.150948 2.819273 1.843257 3.166408 5.848518 5.313073 5.338913 4.309436 4.884284 3.943310 0.000000 2.861073 3.297011 4.040552 1.813326 3.211394 8.466590 6.549687 8.049152 7.860341 5.751740 6.181756 8.005466 6.121293 7.653788 6.956371 6.744711 6.313029 4.716663 5.343147 4.071704 2.963567 2.144624 2.908689 6.964530 6.975232 6.508268 3.159852 2.266862 3.212805 5.791570 5.161416 5.427393 3.962141 4.433796 3.455881 0.974710 0.000000 4.386659 4.628599 5.549279 3.271532 4.689083 9.505771 7.752390 8.925981 8.775923 7.224932 7.688988 8.732081 7.512929 8.638684 8.049315 7.981747 7.457362 5.107160 5.501582 4.372926 3.421417 2.454466 3.708239 8.470524 8.496875 7.965994 3.354734 2.404960 3.789610 6.717000 6.150329 6.200373 5.028018 5.503753 4.727855 0.965938 1.545482 0.000000 3.624622 2.842967 3.892168 4.940937 3.626251 3.212683 3.869671 3.972634 3.420229 3.763279 3.195321 4.562619 3.922249 2.781033 1.808051 4.521009 5.046615 6.522931 7.244276 6.793875 4.550698 5.192127 3.858708 2.722292 3.199531 1.748006 7.281012 6.890819 6.900500 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3.498481 3.219057 3.278247 3.565608 4.523078 3.450260 3.544062 4.030691 2.111206 4.145433 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,-2.1067,.598;-.4217,-2.3699,-.4011;.214,-2.7483,1.7922;1.7997,-2.6991,.1246;.7342,-.6929,.826;-5.6243,-.7348,-1.4025;-1.3236,2.4872,1.1261;-4.1281,2.0744,-2.0746;-4.4077,1.1312,-2.0552;-.5027,.3377,2.8236;-1.3971,-.1475,2.8978;-3.8137,2.2275,-2.9742;-.6699,1.3201,2.5228;-4.7599,-.6112,-1.814;-4.1081,-.8322,-1.1132;-.8145,2.6885,1.9425;.1063,2.8867,1.6404;2.3748,2.6486,-1.4775;2.6198,3.2085,-2.2242;3.1145,2.0038,-1.3486;.4333,-1.344,-3.0074;1.3911,-1.4584,-2.8442;.0192,-1.8599,-2.2985;-2.7398,-.944,2.8711;-2.5871,-1.8339,3.215;-2.8517,-1.0503,1.8946;4.1941,.7237,-.868;3.8574,-.0787,-1.3163;3.8987,.6273,.0606;1.8029,3.0735,1.2488;2.2432,2.247,1.5319;1.9471,3.0857,.2826;3.0244,.5692,1.675;3.4198,.2009,2.4745;2.2561,-.0037,1.4586;3.0811,-1.5744,-2.0631;2.7387,-2.05,-1.2843;3.7093,-2.1781,-2.4801;-2.8195,-.9456,.15;-2.5212,-.0092,.0417;-2.0514,-1.4831,-.1076;-2.0652,1.6573,-.2735;-2.7443,1.9173,-.9345;-1.2476,1.4433,-.7786;.2901,.8777,-1.3479;1.0102,1.5286,-1.499;.5927,-.1341,.0215;.3349,.2182,-2.0731;-.0041,-.0988,2.0463; 0.2370820 0.1700664 0.1610280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 5.92D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 600 608 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94538155657 -1471.94538156 1 1.467088459781e+03 -7.704429748038e+03 2.655106356441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT327.500S Fri Jul 19 04:36:42 2024 -24.65087 -24.64577 -24.64071 -19.17047 -19.13787 -19.13475 -19.13108 -19.12914 -19.12706 -19.12464 -19.12401 -19.12330 -19.12266 -19.12264 -19.11979 -19.11815 -19.11627 -19.11531 -6.85726 -1.19967 -1.15778 -1.15423 -1.07591 -1.03070 -1.02854 -1.02608 -1.02186 -1.01965 -1.01766 -1.01528 -1.01016 -1.00880 -1.00500 -1.00093 -0.99792 -0.99467 -0.99219 -0.58092 -0.57068 -0.56681 -0.54867 -0.54700 -0.54504 -0.54353 -0.54146 -0.54049 -0.53480 -0.53303 -0.53120 -0.52744 -0.52632 -0.52506 -0.52147 -0.51947 -0.50288 -0.49595 -0.44628 -0.43806 -0.43599 -0.43312 -0.42663 -0.42087 -0.41744 -0.41557 -0.40834 -0.40742 -0.40482 -0.40282 -0.39911 -0.39427 -0.38977 -0.38835 -0.38167 -0.37814 -0.37346 -0.37221 -0.36191 -0.33918 -0.33277 -0.33160 -0.32985 -0.32849 -0.32742 -0.32626 -0.32447 -0.32390 -0.32342 -0.31943 -0.31800 -0.31786 -0.31625 -0.00648 0.01453 0.02055 0.02386 0.04259 0.05159 0.05883 0.05997 0.06731 0.08142 0.08855 0.09538 0.10073 0.10268 0.10627 0.11024 0.11682 0.11921 0.12485 0.13056 0.13938 0.14065 0.14322 0.14753 0.14851 0.15339 0.15455 0.16199 0.16616 0.16853 0.17105 0.17341 0.17904 0.17975 0.18637 0.18785 0.18963 0.19834 0.20119 0.20375 0.20625 0.20932 0.21325 0.21743 0.21836 0.22582 0.22711 0.23197 0.23900 0.24118 0.24392 0.24426 0.24877 0.25107 0.25527 0.25680 0.25864 0.26486 0.26650 0.26722 0.26806 0.27018 0.27363 0.27596 0.27779 0.28351 0.28729 0.28780 0.29063 0.29297 0.29425 0.30089 0.30532 0.30589 0.30981 0.31085 0.31202 0.31932 0.32498 0.32613 0.33248 0.33483 0.34848 0.35340 0.36162 0.36402 0.37881 0.38422 0.38827 0.39600 0.40515 0.41977 0.42824 0.43676 0.44584 0.44847 0.45703 0.46381 0.47178 0.47661 0.47920 0.48606 0.49372 0.50164 0.50223 0.51549 0.51916 0.52425 0.52945 0.53678 0.54980 0.55527 0.56483 0.56837 0.56892 0.57652 0.58084 0.58465 0.58937 0.59832 0.60366 0.60497 0.61239 0.62211 0.62463 0.62835 0.63655 0.64318 0.64826 0.65046 0.66167 0.67039 0.67499 0.68051 0.68973 0.69253 0.70269 0.70357 0.73014 0.73688 0.74975 0.75635 0.77008 0.82884 0.93422 0.95153 0.95415 0.96097 0.96966 0.97634 0.97900 0.98517 0.98724 0.99377 1.00493 1.00774 1.01723 1.02213 1.02649 1.03338 1.03671 1.04187 1.04556 1.05169 1.05808 1.06310 1.06921 1.07119 1.08091 1.08344 1.08595 1.09425 1.09916 1.10601 1.10773 1.11145 1.11857 1.12248 1.13141 1.14101 1.14627 1.15564 1.15965 1.17133 1.18520 1.19320 1.19657 1.21093 1.21369 1.23117 1.24074 1.24693 1.25298 1.27277 1.27505 1.28960 1.29500 1.30196 1.30574 1.30869 1.31809 1.32214 1.32749 1.33622 1.34009 1.34463 1.35174 1.35293 1.36129 1.37205 1.37567 1.38392 1.38895 1.39509 1.39948 1.40615 1.41080 1.41537 1.42038 1.42504 1.42779 1.43749 1.43884 1.44402 1.44789 1.45469 1.46164 1.46657 1.47859 1.48067 1.49117 1.49936 1.50040 1.51232 1.51655 1.52328 1.52869 1.54194 1.54784 1.55787 1.57186 1.58080 1.58424 1.58737 1.59694 1.60232 1.60783 1.61436 1.62207 1.62606 1.63145 1.64511 1.65531 1.66750 1.67714 1.68744 1.69714 1.70633 1.71041 1.72704 1.73678 1.73753 1.75234 1.75504 1.76029 1.77171 1.77457 1.79887 1.80036 1.81309 1.82109 1.84249 1.85366 1.85961 1.87411 1.87871 1.93188 2.01169 2.01999 2.02720 2.03706 2.04121 2.04587 2.06856 2.07364 2.14858 2.16504 2.19824 2.20535 2.22348 2.23133 2.24703 2.25622 2.26713 2.28756 2.30517 2.31737 2.32324 2.32401 2.32980 2.33404 2.34750 2.35987 2.39289 2.39781 2.40425 2.41572 2.43335 2.46807 2.48125 2.50287 2.51891 2.54470 2.55706 2.56981 2.58320 2.59022 2.59596 2.60004 2.66459 2.67449 2.68593 2.70413 2.72145 2.73166 2.73408 2.74198 2.74993 2.75817 2.76543 2.77363 2.77909 2.79683 2.80836 2.81682 2.83154 2.83990 2.84342 2.86432 2.86762 2.91966 2.92874 2.95691 3.01004 3.06943 3.08119 3.08258 3.08508 3.09093 3.09447 3.10422 3.11202 3.11441 3.12203 3.12371 3.12753 3.13095 3.13782 3.14212 3.14619 3.15215 3.15362 3.15917 3.17137 3.17624 3.18189 3.18592 3.19455 3.19811 3.20434 3.22647 3.22811 3.24509 3.28102 3.29919 3.30613 3.30791 3.31356 3.31796 3.32040 3.32719 3.33157 3.33837 3.35120 3.35836 3.36253 3.36935 3.39347 3.51305 3.56906 3.68814 3.69284 3.69949 3.71265 3.71552 3.72424 3.72894 3.74462 3.75291 3.75902 3.76354 3.78041 3.79111 3.80023 3.81085 3.81944 3.83070 3.84940 3.86177 3.88341 3.88819 3.90137 3.91060 3.91504 3.92280 3.92323 3.92799 3.93432 3.94003 3.94754 3.95097 3.95815 3.96626 3.97047 3.97366 3.98588 3.99566 4.00915 4.09316 4.22226 4.23383 4.39230 4.65612 4.66318 4.98765 4.99902 5.00803 5.01195 5.02624 5.03426 5.04609 5.05624 5.06193 5.07293 5.11238 5.15795 5.16558 5.23688 5.24537 5.36878 5.37079 5.38718 5.41046 5.41473 5.42190 5.42914 5.44457 5.46582 5.48070 5.48280 5.50991 5.54876 5.55702 5.64595 5.65579 5.65847 5.66155 5.66651 5.67391 5.68431 5.69959 5.70730 5.71478 5.73303 5.74033 5.75424 5.75891 5.76199 5.78161 6.35140 6.36621 6.39895 6.43214 6.46029 6.48935 6.54379 6.63122 6.67453 14.59261 49.87473 49.87699 49.89482 49.90222 49.90956 49.91950 49.92373 49.93038 49.94774 49.95060 49.95805 49.96299 49.97503 49.98439 50.01485 66.84865 66.86602 66.87393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.110648 -0.462472 -0.477602 -0.450405 -1.031032 0.316359 0.369724 -0.732450 0.415577 -0.718736 0.511842 0.315498 0.500103 -0.726289 0.401756 -0.745619 0.395779 -0.776228 0.366585 0.383622 -0.665916 0.358777 0.310536 -0.704943 0.314028 0.383405 -0.719356 0.372744 0.357490 -0.696844 0.338909 0.358681 -0.710814 0.349023 0.367991 -0.665627 0.318937 0.344752 -0.680070 0.396047 0.306710 -0.901135 0.509257 0.422008 -0.883542 0.447776 0.495164 0.407126 0.502225 -0.00000 2.2673 -1.4952 -2.8450 3.9332 -119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743 10.4054 -16.9235 6.5181 2.0327 -6.6552 -17.5743 -40.2635 -34.9874 2.1222 27.4978 -101.2674 -11.4298 58.7047 4.8316 -84.3624 30.5859 -4491.7316 -2844.3990 -2350.1382 13.1133 10.8313 65.8658 -196.7526 6.7221 -273.5156 -1214.1540 -1007.4250 -768.6138 -10.5011 -214.0122 -39.1504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9453816 RMSD=1.420e-09 Dipole=1.4113756,-0.574684,-0.2689496 Quadrupole=8.3318246,2.5134482,-10.8452729,3.600258,13.4026182,-5.3889008 PG=C01 [X(B1F3H30O15)] 0 -0.2118493383 -1.8092962398 -1.2935930942 0 0.2720247018 -0.8323283567 -2.2378513152 0 -1.4282167624 -2.3306011119 -1.7666755334 0 0.7529562888 -2.8673415835 -1.264935311 0 -0.4013967682 -1.2249129318 0.0086000472 0 -1.0909890103 4.3256444376 -3.7482257775 0 -1.6541341789 1.9554724283 1.6680227129 0 0.0603094976 5.0099102163 -0.7837421764 0 -0.0449363961 4.6904840926 -1.7085010345 0 -2.7684692586 -0.4748568552 0.6542316632 0 -3.2000904724 -0.1027634868 -0.192010258 0 1.0025021047 5.1940345911 -0.6845103092 0 -2.6002182603 0.3042085559 1.3238765708 0 -0.3551767476 3.9016659371 -3.2894981391 0 -0.7040677743 3.0327562568 -2.9928016568 0 -2.1824384687 1.3833448729 2.2678535995 0 -1.523935769 0.9177095696 2.8406335256 0 2.2690117494 0.2516198012 3.147528968 0 3.0299053831 0.6553437605 3.5822893416 0 2.488604974 -0.7043497 3.0159053565 0 2.9586911607 0.06448959 -1.4936523895 0 3.2225978093 -0.7742266446 -1.0645590018 0 2.1585002907 -0.1747761431 -1.9862961192 0 -3.7210374568 0.4693748534 -1.5481656201 0 -3.9374043645 -0.2637057757 -2.1390370765 0 -2.8820535754 0.8570738714 -1.8992770088 0 2.5559956162 -2.3955619315 2.6029251004 0 2.844811267 -2.4207709332 1.668000934 0 1.5938005995 -2.5733953859 2.5667160473 0 -0.453915511 -0.0998700614 3.7819727844 0 -0.4950222282 -0.9900500226 3.3782731873 0 0.4808254154 0.158249496 3.6627505218 0 -0.2362403809 -2.5527537249 2.4103243173 0 -0.7787183783 -3.3482447301 2.4739616238 0 -0.3485267027 -2.2152697914 1.4944507815 0 3.2393767958 -2.3897411514 -0.1322636615 0 2.4051365654 -2.6862695883 -0.5399072521 0 3.9038920296 -3.0370657207 -0.4013859695 0 -1.2942262811 1.5390878181 -2.1623097577 0 -1.1003681435 1.8737656236 -1.2523728247 0 -0.7165334338 0.7646721053 -2.2712837891 0 -0.6766142831 2.5707386501 0.3029160278 0 -0.3765145506 3.4666996298 0.0331269306 0 0.1351990143 2.0300227827 0.4368568866 0 1.323281736 0.7815091128 0.6328288625 0 1.744851431 0.6596316876 1.5116916101 0 0.2473587228 -0.5118654898 0.2325814995 0 2.0200663806 0.6533472657 -0.0461602933 0 -1.8388347927 -0.7992013096 0.3823260638 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2118,-1.8093,-1.2936;.272,-.8323,-2.2379;-1.4282,-2.3306,-1.7667;.753,-2.8673,-1.2649;-.4014,-1.2249,.0086;-1.091,4.3256,-3.7482;-1.6541,1.9555,1.668;.0603,5.0099,-.7837;-.0449,4.6905,-1.7085;-2.7685,-.4749,.6542;-3.2001,-.1028,-.192;1.0025,5.194,-.6845;-2.6002,.3042,1.3239;-.3552,3.9017,-3.2895;-.7041,3.0328,-2.9928;-2.1824,1.3833,2.2679;-1.5239,.9177,2.8406;2.269,.2516,3.1475;3.0299,.6553,3.5823;2.4886,-.7044,3.0159;2.9587,.0645,-1.4937;3.2226,-.7742,-1.0646;2.1585,-.1748,-1.9863;-3.721,.4694,-1.5482;-3.9374,-.2637,-2.139;-2.8821,.8571,-1.8993;2.556,-2.3956,2.6029;2.8448,-2.4208,1.668;1.5938,-2.5734,2.5667;-.4539,-.0999,3.782;-.495,-.99,3.3783;.4808,.1582,3.6628;-.2362,-2.5528,2.4103;-.7787,-3.3482,2.474;-.3485,-2.2153,1.4945;3.2394,-2.3897,-.1323;2.4051,-2.6863,-.5399;3.9039,-3.0371,-.4014;-1.2942,1.5391,-2.1623;-1.1004,1.8738,-1.2524;-.7165,.7647,-2.2713;-.6766,2.5707,.3029;-.3765,3.4667,.0331;.1352,2.03,.4369;1.3233,.7815,.6328;1.7449,.6596,1.5117;.2474,-.5119,.2326;2.0201,.6533,-.0462;-1.8388,-.7992,.3823; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF93/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 15-agua-BF3/ CONF93 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 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2110.3319546716 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0591390369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442298 0.000000 1.405388 2.314660 0.000000 1.432177 2.306326 2.301597 0.000000 1.439840 2.377848 2.329916 2.377393 0.000000 6.666004 5.544702 6.953119 7.829809 6.737801 0.000000 5.002483 5.170858 5.497146 6.136437 3.799722 5.938905 0.000000 6.843654 6.024202 7.554136 7.922273 6.301904 3.252979 4.275518 0.000000 6.515148 5.557170 7.156290 7.612760 6.169880 2.321166 4.633651 0.984017 0.000000 3.480094 4.211476 3.331795 4.669863 2.565630 6.726097 2.859373 6.336594 6.299276 0.000000 3.613215 4.095524 3.253055 4.941724 3.021945 6.058529 3.175852 6.092601 5.935483 1.020233 0.000000 7.133882 6.266061 7.981204 8.086096 6.607134 3.810926 4.804208 0.965130 1.548950 6.938933 6.779411 0.000000 4.125816 4.714595 4.226975 5.291924 2.983786 6.646498 1.933956 5.802077 5.913053 1.040997 1.680293 6.397156 0.000000 6.051386 4.889790 6.504733 7.151662 6.096015 0.965199 5.481968 2.771218 1.793888 6.366391 5.807187 3.209279 6.266190 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3.498481 3.219057 3.278247 3.565608 4.523078 3.450260 3.544062 4.030691 2.111206 4.145433 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,-2.1067,.598;-.4217,-2.3699,-.4011;.214,-2.7483,1.7922;1.7997,-2.6991,.1246;.7342,-.6929,.826;-5.6243,-.7348,-1.4025;-1.3236,2.4872,1.1261;-4.1281,2.0744,-2.0746;-4.4077,1.1312,-2.0552;-.5027,.3377,2.8236;-1.3971,-.1475,2.8978;-3.8137,2.2275,-2.9742;-.6699,1.3201,2.5228;-4.7599,-.6112,-1.814;-4.1081,-.8322,-1.1132;-.8145,2.6885,1.9425;.1063,2.8867,1.6404;2.3748,2.6486,-1.4775;2.6198,3.2085,-2.2242;3.1145,2.0038,-1.3486;.4333,-1.344,-3.0074;1.3911,-1.4584,-2.8442;.0192,-1.8599,-2.2985;-2.7398,-.944,2.8711;-2.5871,-1.8339,3.215;-2.8517,-1.0503,1.8946;4.1941,.7237,-.868;3.8574,-.0787,-1.3163;3.8987,.6273,.0606;1.8029,3.0735,1.2488;2.2432,2.247,1.5319;1.9471,3.0857,.2826;3.0244,.5692,1.675;3.4198,.2009,2.4745;2.2561,-.0037,1.4586;3.0811,-1.5744,-2.0631;2.7387,-2.05,-1.2843;3.7093,-2.1781,-2.4801;-2.8195,-.9456,.15;-2.5212,-.0092,.0417;-2.0514,-1.4831,-.1076;-2.0652,1.6573,-.2735;-2.7443,1.9173,-.9345;-1.2476,1.4433,-.7786;.2901,.8777,-1.3479;1.0102,1.5286,-1.499;.5927,-.1341,.0215;.3349,.2182,-2.0731;-.0041,-.0988,2.0463; 0.2370820 0.1700664 0.1610280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 5.92D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 600 608 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94538155657 -1471.94538156 1 1.467088459782e+03 -7.704429748038e+03 2.655106356441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT31591.800S Fri Jul 19 05:12:09 2024 -24.65087 -24.64577 -24.64071 -19.17047 -19.13787 -19.13475 -19.13108 -19.12914 -19.12706 -19.12464 -19.12401 -19.12330 -19.12266 -19.12264 -19.11979 -19.11815 -19.11627 -19.11531 -6.85726 -1.19967 -1.15778 -1.15423 -1.07591 -1.03070 -1.02854 -1.02608 -1.02186 -1.01965 -1.01766 -1.01528 -1.01016 -1.00880 -1.00500 -1.00093 -0.99792 -0.99467 -0.99219 -0.58092 -0.57068 -0.56681 -0.54867 -0.54700 -0.54504 -0.54353 -0.54146 -0.54049 -0.53480 -0.53303 -0.53120 -0.52744 -0.52632 -0.52506 -0.52147 -0.51947 -0.50288 -0.49595 -0.44628 -0.43806 -0.43599 -0.43312 -0.42663 -0.42087 -0.41744 -0.41557 -0.40834 -0.40742 -0.40482 -0.40282 -0.39911 -0.39427 -0.38977 -0.38835 -0.38167 -0.37814 -0.37346 -0.37221 -0.36191 -0.33918 -0.33277 -0.33160 -0.32985 -0.32849 -0.32742 -0.32626 -0.32447 -0.32390 -0.32342 -0.31943 -0.31800 -0.31786 -0.31625 -0.00648 0.01453 0.02055 0.02386 0.04259 0.05159 0.05883 0.05997 0.06731 0.08142 0.08855 0.09538 0.10073 0.10268 0.10627 0.11024 0.11682 0.11921 0.12485 0.13056 0.13938 0.14065 0.14322 0.14753 0.14851 0.15339 0.15455 0.16199 0.16616 0.16853 0.17105 0.17341 0.17904 0.17975 0.18637 0.18785 0.18963 0.19834 0.20119 0.20375 0.20625 0.20932 0.21325 0.21743 0.21836 0.22582 0.22711 0.23197 0.23900 0.24118 0.24392 0.24426 0.24877 0.25107 0.25527 0.25680 0.25864 0.26486 0.26650 0.26722 0.26806 0.27018 0.27363 0.27596 0.27779 0.28351 0.28729 0.28780 0.29063 0.29297 0.29425 0.30089 0.30532 0.30589 0.30981 0.31085 0.31202 0.31932 0.32498 0.32613 0.33248 0.33483 0.34848 0.35340 0.36162 0.36402 0.37881 0.38422 0.38827 0.39600 0.40515 0.41977 0.42824 0.43676 0.44584 0.44847 0.45703 0.46381 0.47178 0.47661 0.47920 0.48606 0.49372 0.50164 0.50223 0.51549 0.51916 0.52425 0.52945 0.53678 0.54980 0.55527 0.56483 0.56837 0.56892 0.57652 0.58084 0.58465 0.58937 0.59832 0.60366 0.60497 0.61239 0.62211 0.62463 0.62835 0.63655 0.64318 0.64826 0.65046 0.66167 0.67039 0.67499 0.68051 0.68973 0.69253 0.70269 0.70357 0.73014 0.73688 0.74975 0.75635 0.77008 0.82884 0.93422 0.95153 0.95415 0.96097 0.96966 0.97634 0.97900 0.98517 0.98724 0.99377 1.00493 1.00774 1.01723 1.02213 1.02649 1.03338 1.03671 1.04187 1.04556 1.05169 1.05808 1.06310 1.06921 1.07119 1.08091 1.08344 1.08595 1.09425 1.09916 1.10601 1.10773 1.11145 1.11857 1.12248 1.13141 1.14101 1.14627 1.15564 1.15965 1.17133 1.18520 1.19320 1.19657 1.21093 1.21369 1.23117 1.24074 1.24693 1.25298 1.27277 1.27505 1.28960 1.29500 1.30196 1.30574 1.30869 1.31809 1.32214 1.32749 1.33622 1.34009 1.34463 1.35174 1.35293 1.36129 1.37205 1.37567 1.38392 1.38895 1.39509 1.39948 1.40615 1.41080 1.41537 1.42038 1.42504 1.42779 1.43749 1.43884 1.44402 1.44789 1.45469 1.46164 1.46657 1.47859 1.48067 1.49117 1.49936 1.50040 1.51232 1.51655 1.52328 1.52869 1.54194 1.54784 1.55787 1.57186 1.58080 1.58424 1.58737 1.59694 1.60232 1.60783 1.61436 1.62207 1.62606 1.63145 1.64511 1.65531 1.66750 1.67714 1.68744 1.69714 1.70633 1.71041 1.72704 1.73678 1.73753 1.75234 1.75504 1.76029 1.77171 1.77457 1.79887 1.80036 1.81309 1.82109 1.84249 1.85366 1.85961 1.87411 1.87871 1.93188 2.01169 2.01999 2.02720 2.03706 2.04121 2.04587 2.06856 2.07364 2.14858 2.16504 2.19824 2.20535 2.22348 2.23133 2.24703 2.25622 2.26713 2.28756 2.30517 2.31737 2.32324 2.32401 2.32980 2.33404 2.34750 2.35987 2.39289 2.39781 2.40425 2.41572 2.43335 2.46807 2.48125 2.50287 2.51891 2.54470 2.55706 2.56981 2.58320 2.59022 2.59596 2.60004 2.66459 2.67449 2.68593 2.70413 2.72145 2.73166 2.73408 2.74198 2.74993 2.75817 2.76543 2.77363 2.77909 2.79683 2.80836 2.81682 2.83154 2.83990 2.84342 2.86432 2.86762 2.91966 2.92874 2.95691 3.01004 3.06943 3.08119 3.08258 3.08508 3.09093 3.09447 3.10422 3.11202 3.11441 3.12203 3.12371 3.12753 3.13095 3.13782 3.14212 3.14619 3.15215 3.15362 3.15917 3.17137 3.17624 3.18189 3.18592 3.19455 3.19811 3.20434 3.22647 3.22811 3.24509 3.28102 3.29919 3.30613 3.30791 3.31356 3.31796 3.32040 3.32719 3.33157 3.33837 3.35120 3.35836 3.36253 3.36935 3.39347 3.51305 3.56906 3.68814 3.69284 3.69949 3.71265 3.71552 3.72424 3.72894 3.74462 3.75291 3.75902 3.76354 3.78041 3.79111 3.80023 3.81085 3.81944 3.83070 3.84940 3.86177 3.88341 3.88819 3.90137 3.91060 3.91504 3.92280 3.92323 3.92799 3.93432 3.94003 3.94754 3.95097 3.95815 3.96626 3.97047 3.97366 3.98588 3.99566 4.00915 4.09316 4.22226 4.23383 4.39230 4.65612 4.66318 4.98765 4.99902 5.00803 5.01195 5.02624 5.03426 5.04609 5.05624 5.06193 5.07293 5.11238 5.15795 5.16558 5.23688 5.24537 5.36878 5.37079 5.38718 5.41046 5.41473 5.42190 5.42914 5.44457 5.46582 5.48070 5.48280 5.50991 5.54876 5.55702 5.64595 5.65579 5.65847 5.66155 5.66651 5.67391 5.68431 5.69959 5.70730 5.71478 5.73303 5.74033 5.75424 5.75891 5.76199 5.78161 6.35140 6.36621 6.39895 6.43214 6.46029 6.48935 6.54379 6.63122 6.67453 14.59261 49.87473 49.87699 49.89482 49.90222 49.90956 49.91950 49.92373 49.93038 49.94774 49.95060 49.95805 49.96299 49.97503 49.98439 50.01485 66.84865 66.86602 66.87393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.110648 -0.462472 -0.477602 -0.450405 -1.031032 0.316359 0.369724 -0.732450 0.415577 -0.718736 0.511842 0.315498 0.500103 -0.726289 0.401756 -0.745619 0.395779 -0.776228 0.366585 0.383622 -0.665916 0.358777 0.310536 -0.704943 0.314028 0.383405 -0.719356 0.372744 0.357490 -0.696844 0.338909 0.358681 -0.710814 0.349023 0.367991 -0.665627 0.318937 0.344752 -0.680070 0.396047 0.306710 -0.901135 0.509257 0.422008 -0.883542 0.447776 0.495164 0.407126 0.502225 -0.00000 2.2673 -1.4952 -2.8450 3.9332 -119.4998 -146.8287 -123.3870 2.0327 -6.6552 -17.5743 10.4054 -16.9235 6.5181 2.0327 -6.6552 -17.5743 -40.2635 -34.9874 2.1222 27.4978 -101.2674 -11.4298 58.7047 4.8316 -84.3624 30.5859 -4491.7316 -2844.3990 -2350.1382 13.1133 10.8313 65.8658 -196.7526 6.7221 -273.5156 -1214.1540 -1007.4250 -768.6138 -10.5011 -214.0122 -39.1504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9453816 RMSD=1.420e-09 Dipole=1.4113756,-0.574684,-0.2689496 Quadrupole=8.3318246,2.5134482,-10.8452729,3.600258,13.4026182,-5.3889008 PG=C01 [X(B1F3H30O15)] 0 -0.2118493383 -1.8092962398 -1.2935930942 0 0.2720247018 -0.8323283567 -2.2378513152 0 -1.4282167624 -2.3306011119 -1.7666755334 0 0.7529562888 -2.8673415835 -1.264935311 0 -0.4013967682 -1.2249129318 0.0086000472 0 -1.0909890103 4.3256444376 -3.7482257775 0 -1.6541341789 1.9554724283 1.6680227129 0 0.0603094976 5.0099102163 -0.7837421764 0 -0.0449363961 4.6904840926 -1.7085010345 0 -2.7684692586 -0.4748568552 0.6542316632 0 -3.2000904724 -0.1027634868 -0.192010258 0 1.0025021047 5.1940345911 -0.6845103092 0 -2.6002182603 0.3042085559 1.3238765708 0 -0.3551767476 3.9016659371 -3.2894981391 0 -0.7040677743 3.0327562568 -2.9928016568 0 -2.1824384687 1.3833448729 2.2678535995 0 -1.523935769 0.9177095696 2.8406335256 0 2.2690117494 0.2516198012 3.147528968 0 3.0299053831 0.6553437605 3.5822893416 0 2.488604974 -0.7043497 3.0159053565 0 2.9586911607 0.06448959 -1.4936523895 0 3.2225978093 -0.7742266446 -1.0645590018 0 2.1585002907 -0.1747761431 -1.9862961192 0 -3.7210374568 0.4693748534 -1.5481656201 0 -3.9374043645 -0.2637057757 -2.1390370765 0 -2.8820535754 0.8570738714 -1.8992770088 0 2.5559956162 -2.3955619315 2.6029251004 0 2.844811267 -2.4207709332 1.668000934 0 1.5938005995 -2.5733953859 2.5667160473 0 -0.453915511 -0.0998700614 3.7819727844 0 -0.4950222282 -0.9900500226 3.3782731873 0 0.4808254154 0.158249496 3.6627505218 0 -0.2362403809 -2.5527537249 2.4103243173 0 -0.7787183783 -3.3482447301 2.4739616238 0 -0.3485267027 -2.2152697914 1.4944507815 0 3.2393767958 -2.3897411514 -0.1322636615 0 2.4051365654 -2.6862695883 -0.5399072521 0 3.9038920296 -3.0370657207 -0.4013859695 0 -1.2942262811 1.5390878181 -2.1623097577 0 -1.1003681435 1.8737656236 -1.2523728247 0 -0.7165334338 0.7646721053 -2.2712837891 0 -0.6766142831 2.5707386501 0.3029160278 0 -0.3765145506 3.4666996298 0.0331269306 0 0.1351990143 2.0300227827 0.4368568866 0 1.323281736 0.7815091128 0.6328288625 0 1.744851431 0.6596316876 1.5116916101 0 0.2473587228 -0.5118654898 0.2325814995 0 2.0200663806 0.6533472657 -0.0461602933 0 -1.8388347927 -0.7992013096 0.3823260638 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2118,-1.8093,-1.2936;.272,-.8323,-2.2379;-1.4282,-2.3306,-1.7667;.753,-2.8673,-1.2649;-.4014,-1.2249,.0086;-1.091,4.3256,-3.7482;-1.6541,1.9555,1.668;.0603,5.0099,-.7837;-.0449,4.6905,-1.7085;-2.7685,-.4749,.6542;-3.2001,-.1028,-.192;1.0025,5.194,-.6845;-2.6002,.3042,1.3239;-.3552,3.9017,-3.2895;-.7041,3.0328,-2.9928;-2.1824,1.3833,2.2679;-1.5239,.9177,2.8406;2.269,.2516,3.1475;3.0299,.6553,3.5823;2.4886,-.7044,3.0159;2.9587,.0645,-1.4937;3.2226,-.7742,-1.0646;2.1585,-.1748,-1.9863;-3.721,.4694,-1.5482;-3.9374,-.2637,-2.139;-2.8821,.8571,-1.8993;2.556,-2.3956,2.6029;2.8448,-2.4208,1.668;1.5938,-2.5734,2.5667;-.4539,-.0999,3.782;-.495,-.99,3.3783;.4808,.1582,3.6628;-.2362,-2.5528,2.4103;-.7787,-3.3482,2.474;-.3485,-2.2153,1.4945;3.2394,-2.3897,-.1323;2.4051,-2.6863,-.5399;3.9039,-3.0371,-.4014;-1.2942,1.5391,-2.1623;-1.1004,1.8738,-1.2524;-.7165,.7647,-2.2713;-.6766,2.5707,.3029;-.3765,3.4667,.0331;.1352,2.03,.4369;1.3233,.7815,.6328;1.7449,.6596,1.5117;.2474,-.5119,.2326;2.0201,.6533,-.0462;-1.8388,-.7992,.3823; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF93/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 15-agua-BF3/ CONF93 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 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2110.3319546716 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0591390369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.442298 0.000000 1.405388 2.314660 0.000000 1.432177 2.306326 2.301597 0.000000 1.439840 2.377848 2.329916 2.377393 0.000000 6.666004 5.544702 6.953119 7.829809 6.737801 0.000000 5.002483 5.170858 5.497146 6.136437 3.799722 5.938905 0.000000 6.843654 6.024202 7.554136 7.922273 6.301904 3.252979 4.275518 0.000000 6.515148 5.557170 7.156290 7.612760 6.169880 2.321166 4.633651 0.984017 0.000000 3.480094 4.211476 3.331795 4.669863 2.565630 6.726097 2.859373 6.336594 6.299276 0.000000 3.613215 4.095524 3.253055 4.941724 3.021945 6.058529 3.175852 6.092601 5.935483 1.020233 0.000000 7.133882 6.266061 7.981204 8.086096 6.607134 3.810926 4.804208 0.965130 1.548950 6.938933 6.779411 0.000000 4.125816 4.714595 4.226975 5.291924 2.983786 6.646498 1.933956 5.802077 5.913053 1.040997 1.680293 6.397156 0.000000 6.051386 4.889790 6.504733 7.151662 6.096015 0.965199 5.481968 2.771218 1.793888 6.366391 5.807187 3.209279 6.266190 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3.498481 3.219057 3.278247 3.565608 4.523078 3.450260 3.544062 4.030691 2.111206 4.145433 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5847,-2.1067,.598;-.4217,-2.3699,-.4011;.214,-2.7483,1.7922;1.7997,-2.6991,.1246;.7342,-.6929,.826;-5.6243,-.7348,-1.4025;-1.3236,2.4872,1.1261;-4.1281,2.0744,-2.0746;-4.4077,1.1312,-2.0552;-.5027,.3377,2.8236;-1.3971,-.1475,2.8978;-3.8137,2.2275,-2.9742;-.6699,1.3201,2.5228;-4.7599,-.6112,-1.814;-4.1081,-.8322,-1.1132;-.8145,2.6885,1.9425;.1063,2.8867,1.6404;2.3748,2.6486,-1.4775;2.6198,3.2085,-2.2242;3.1145,2.0038,-1.3486;.4333,-1.344,-3.0074;1.3911,-1.4584,-2.8442;.0192,-1.8599,-2.2985;-2.7398,-.944,2.8711;-2.5871,-1.8339,3.215;-2.8517,-1.0503,1.8946;4.1941,.7237,-.868;3.8574,-.0787,-1.3163;3.8987,.6273,.0606;1.8029,3.0735,1.2488;2.2432,2.247,1.5319;1.9471,3.0857,.2826;3.0244,.5692,1.675;3.4198,.2009,2.4745;2.2561,-.0037,1.4586;3.0811,-1.5744,-2.0631;2.7387,-2.05,-1.2843;3.7093,-2.1781,-2.4801;-2.8195,-.9456,.15;-2.5212,-.0092,.0417;-2.0514,-1.4831,-.1076;-2.0652,1.6573,-.2735;-2.7443,1.9173,-.9345;-1.2476,1.4433,-.7786;.2901,.8777,-1.3479;1.0102,1.5286,-1.499;.5927,-.1341,.0215;.3349,.2182,-2.0731;-.0041,-.0988,2.0463; 0.2370820 0.1700664 0.1610280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1011 RedAO= T EigKep= 1.99D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1089 1081 1089 1089 1089 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95693387526 -1472.00656500085 -0.049631125587 -1472.00677251869 -0.000207517839 -1472.00692998980 -0.000157471108 -1472.00694217750 -0.000012187696 -1472.00694327886 -0.000001101364 -1472.00694331410 -0.000000035239 -1472.00694332808 -0.000000013983 -1472.00694332809 -0.000000000005 -1472.00694332824 -0.000000000149 -1472.00694333 10 1.466921620149e+03 -7.704978189255e+03 2.655760075519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7743.600S Fri Jul 19 05:21:00 2024 -24.64893 -24.64396 -24.63881 -19.16980 -19.13739 -19.13446 -19.13079 -19.12884 -19.12672 -19.12450 -19.12391 -19.12308 -19.12247 -19.12215 -19.11787 -19.11778 -19.11622 -19.11524 -6.84724 -1.19603 -1.15496 -1.15125 -1.07473 -1.02961 -1.02747 -1.02495 -1.02083 -1.01866 -1.01637 -1.01425 -1.00902 -1.00765 -1.00356 -0.99991 -0.99629 -0.99369 -0.99104 -0.57794 -0.56917 -0.56551 -0.54705 -0.54593 -0.54367 -0.54236 -0.54024 -0.53921 -0.53332 -0.53193 -0.52984 -0.52633 -0.52515 -0.52399 -0.52058 -0.51759 -0.50018 -0.49310 -0.44520 -0.43791 -0.43581 -0.43299 -0.42595 -0.42051 -0.41737 -0.41468 -0.40838 -0.40730 -0.40468 -0.40270 -0.39905 -0.39392 -0.38935 -0.38827 -0.38128 -0.37806 -0.37318 -0.37143 -0.36096 -0.33929 -0.33286 -0.33170 -0.32985 -0.32844 -0.32752 -0.32635 -0.32474 -0.32406 -0.32307 -0.31943 -0.31819 -0.31798 -0.31655 -0.00699 0.01373 0.01974 0.02286 0.04138 0.05007 0.05718 0.05844 0.06553 0.07966 0.08715 0.09367 0.09928 0.10130 0.10502 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0.65462 0.66214 0.66371 0.67233 0.67985 0.68540 0.68883 0.69132 0.69742 0.70304 0.70524 0.71007 0.71277 0.72032 0.72231 0.72415 0.72628 0.73415 0.74125 0.74525 0.75306 0.76134 0.76639 0.77282 0.78249 0.78678 0.79323 0.80097 0.80350 0.80500 0.80978 0.81798 0.82293 0.82935 0.83732 0.84275 0.85167 0.85764 0.86083 0.86319 0.86780 0.87088 0.87448 0.87708 0.88342 0.89134 0.89480 0.90269 0.90725 0.91023 0.91427 0.91709 0.92400 0.93002 0.93427 0.93747 0.94117 0.94695 0.95107 0.95373 0.96390 0.97026 0.97614 0.97853 0.98278 0.98551 0.99088 0.99299 0.99411 0.99978 1.00415 1.01185 1.01320 1.01533 1.01992 1.02218 1.02905 1.03452 1.03775 1.04209 1.04700 1.04951 1.05159 1.05765 1.06040 1.06366 1.06666 1.07608 1.08109 1.08437 1.08623 1.09192 1.09925 1.10563 1.10854 1.11039 1.11672 1.11872 1.12370 1.12620 1.13234 1.13296 1.13917 1.14629 1.14820 1.15433 1.15943 1.16126 1.16786 1.17910 1.18190 1.18457 1.18920 1.19133 1.19608 1.20551 1.21307 1.21443 1.22009 1.22659 1.22740 1.23983 1.24267 1.24464 1.24823 1.25897 1.26117 1.26860 1.27320 1.28038 1.28530 1.29244 1.29585 1.29667 1.30471 1.30946 1.31980 1.32580 1.32991 1.33506 1.34253 1.34561 1.34897 1.35765 1.36061 1.36182 1.36753 1.37628 1.37812 1.38295 1.39186 1.40089 1.40931 1.41752 1.42229 1.42469 1.42771 1.43152 1.44220 1.44519 1.44865 1.45362 1.46190 1.46753 1.47539 1.48860 1.48978 1.49992 1.50173 1.50729 1.51275 1.51889 1.52340 1.52630 1.53129 1.53843 1.54373 1.54884 1.55905 1.56133 1.56694 1.57401 1.57890 1.58001 1.58588 1.59694 1.59977 1.60351 1.61376 1.62072 1.62532 1.62895 1.63671 1.64217 1.64969 1.65516 1.66960 1.68138 1.68447 1.69712 1.69939 1.70618 1.71654 1.72895 1.73528 1.74291 1.74919 1.76245 1.77370 1.78300 1.79025 1.80261 1.81652 1.81982 1.82548 1.85166 1.85359 1.86488 1.88087 1.88780 1.89049 1.90928 1.91216 1.92618 1.93199 1.94197 1.96351 1.98010 1.99092 1.99653 2.02906 2.04030 2.05529 2.07782 2.09587 2.11433 2.12572 2.13478 2.14798 2.17023 2.17537 2.18533 2.19572 2.20521 2.21190 2.22016 2.23293 2.25149 2.26408 2.26870 2.28118 2.28311 2.29144 2.29529 2.30514 2.32812 2.34561 2.35298 2.35663 2.35804 2.38184 2.41090 2.41895 2.42623 2.47116 2.53411 2.57709 2.58851 2.64372 2.69894 2.70621 2.73404 2.73847 2.73967 2.74677 2.75501 2.76264 2.77174 2.78107 2.78507 2.80173 2.80651 2.80960 2.82558 2.83436 2.83985 2.84136 2.87446 2.87639 2.89719 2.90894 2.92079 2.93324 2.96506 2.97481 3.00465 3.00547 3.01312 3.02816 3.04492 3.08967 3.09510 3.12918 3.13535 3.15004 3.16071 3.17398 3.17656 3.18955 3.19320 3.20503 3.21379 3.22160 3.22514 3.24289 3.25627 3.26632 3.27237 3.28124 3.28957 3.29441 3.30052 3.30995 3.31955 3.32487 3.32717 3.33883 3.34499 3.35580 3.36082 3.36510 3.37708 3.38430 3.39970 3.40612 3.40848 3.41511 3.41914 3.42454 3.42801 3.43258 3.44079 3.44532 3.45053 3.45975 3.46406 3.46569 3.47836 3.47980 3.48597 3.49316 3.49989 3.50469 3.50561 3.51376 3.51987 3.52891 3.53782 3.53875 3.54358 3.55353 3.56242 3.57542 3.58010 3.58774 3.59051 3.59340 3.60801 3.61068 3.61471 3.61897 3.63528 3.65664 3.66514 3.68271 3.69922 3.72286 3.74395 3.77205 3.77685 3.80312 3.82128 3.85100 3.85418 3.88562 3.90464 3.93710 3.94708 3.95048 3.96924 3.97995 3.98560 4.00655 4.01551 4.02541 4.02679 4.02994 4.04497 4.04963 4.06076 4.07331 4.07824 4.09765 4.11418 4.13281 4.14206 4.15546 4.16406 4.17440 4.17553 4.18923 4.19403 4.20860 4.21630 4.22395 4.22544 4.23602 4.24055 4.24944 4.25549 4.27750 4.28728 4.29909 4.30664 4.31718 4.32232 4.32838 4.33880 4.34564 4.36550 4.37801 4.38017 4.38703 4.40741 4.41329 4.42363 4.42695 4.44874 4.47522 4.48038 4.51268 4.63074 4.63886 4.64481 4.65125 4.65576 4.66553 4.66893 4.68098 4.69516 4.71871 4.72707 4.73341 4.73856 4.74557 4.75352 4.75732 4.76832 4.77612 4.78157 4.78285 4.79600 4.80629 4.81292 4.84123 4.85060 4.85181 4.86491 4.87657 4.87756 4.89309 4.89666 4.90441 4.91165 4.91747 4.92562 4.93167 4.93300 4.94838 4.96052 4.97495 4.98460 4.99957 5.02900 5.03390 5.04632 5.04923 5.05500 5.05814 5.07173 5.07706 5.08619 5.08665 5.09165 5.10800 5.13729 5.15041 5.15542 5.16671 5.17340 5.17352 5.17896 5.18790 5.20028 5.21116 5.21530 5.21601 5.23377 5.23883 5.24702 5.25597 5.26969 5.27583 5.27655 5.28104 5.28489 5.28974 5.29464 5.29829 5.30959 5.31564 5.31829 5.32022 5.33879 5.34156 5.34431 5.35330 5.35397 5.35996 5.36325 5.37939 5.38015 5.39174 5.39616 5.39731 5.40669 5.41059 5.41578 5.42388 5.42641 5.43015 5.43558 5.44582 5.44691 5.44858 5.46003 5.46165 5.46823 5.47306 5.47618 5.48165 5.48881 5.49999 5.50714 5.50804 5.52924 5.53658 5.55139 5.55450 5.57039 5.57255 5.57913 5.58399 5.58526 5.58962 5.59176 5.59968 5.60478 5.61180 5.61574 5.61740 5.62534 5.63347 5.63961 5.64386 5.64712 5.64985 5.66717 5.67259 5.68316 5.69615 5.70375 5.71395 5.72971 5.73203 5.73642 5.73824 5.74815 5.75188 5.76737 5.78031 5.79409 5.79742 5.81335 5.82081 5.83487 5.84831 5.87134 5.88732 5.89419 5.90105 5.92228 5.94143 5.95716 5.96453 5.97320 5.98158 6.00216 6.00633 6.04732 6.16867 6.49542 6.50432 6.52984 6.56768 6.59396 6.61988 6.65373 6.65707 6.66022 6.68434 6.70351 6.72210 6.74529 6.76790 6.78855 6.81879 6.82585 6.87208 6.88036 6.91401 6.93436 6.95290 6.95480 6.95550 6.96314 6.97782 6.98534 6.99306 7.00155 7.00582 7.01102 7.01470 7.02000 7.02407 7.03150 7.03433 7.04742 7.05697 7.06109 7.06900 7.07400 7.09252 7.09526 7.10635 7.12444 7.14095 7.14589 7.15837 7.16859 7.17729 7.20281 7.24742 7.35600 7.38904 7.39837 7.46886 7.47506 7.68371 8.07284 8.07498 14.36683 14.37151 14.37248 14.37632 14.37915 14.38324 14.38626 14.38751 14.39071 14.39266 14.39466 14.39820 14.40099 14.40371 14.40876 14.41339 14.41431 14.42508 14.43227 14.43561 14.43901 14.44592 14.44786 14.45168 14.45533 14.45741 14.46058 14.46240 14.46572 14.46938 14.47733 14.48970 14.49356 14.49523 14.49866 14.50098 14.50539 14.50797 14.51359 14.53725 14.53857 14.55636 14.57728 14.59379 14.65015 14.66732 14.67427 14.67817 14.68082 14.68639 14.69016 14.69402 14.70082 14.70858 14.71170 14.73035 14.73415 14.74466 14.76121 14.85591 14.90780 14.99319 15.04444 15.05009 15.06252 15.06398 15.06634 15.06747 15.07328 15.07682 15.07820 15.08154 15.08394 15.09153 15.09683 16.05723 19.35544 19.37314 19.38202 19.39075 19.40400 19.41338 19.41639 19.42412 19.45703 19.49919 19.52928 19.57401 19.61920 19.64128 19.66737 50.00723 50.01504 50.02141 50.02280 50.04213 50.04926 50.05680 50.06887 50.07139 50.07942 50.08995 50.10473 50.11878 50.13366 50.24341 67.00865 67.07156 67.09289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.440048 -0.466575 -0.532201 -0.571220 -1.391258 0.295397 0.416167 -0.782075 0.490984 -1.032717 0.617160 0.288270 0.660694 -0.801371 0.500004 -0.920315 0.466781 -0.771867 0.325615 0.451524 -0.752122 0.405359 0.330399 -0.804750 0.291132 0.475960 -0.824840 0.420132 0.393187 -0.752968 0.360238 0.367785 -0.787564 0.316465 0.541975 -0.702639 0.389641 0.305380 -0.797813 0.517074 0.295037 -0.978080 0.504994 0.494395 -0.913187 0.448375 0.591517 0.419944 0.761928 -0.00000 2.0619 -1.0753 -2.6719 3.5421 -117.8870 -145.2723 -121.2759 2.1432 -6.8889 -16.7244 10.2581 -17.1273 6.8692 2.1432 -6.8889 -16.7244 -39.7452 -29.7868 2.9564 25.8292 -96.0617 -11.4124 56.4698 5.7989 -81.5830 29.2856 -4444.8700 -2817.3392 -2316.2491 13.0417 6.3820 63.1234 -190.2174 1.5507 -261.8843 -1202.5653 -993.9136 -761.7192 -8.4628 -208.5643 -36.9189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF93water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0069433 RMSD=1.787e-09 Dipole=1.3099075,-0.4484951,-0.1583533 Quadrupole=8.6946231,2.0189357,-10.7135588,3.3493312,12.9454808,-5.5269338 PG=C01 [X(B1F3H30O15)] 0 -0.2118493383 -1.8092962398 -1.2935930942 0 0.2720247018 -0.8323283567 -2.2378513152 0 -1.4282167624 -2.3306011119 -1.7666755334 0 0.7529562888 -2.8673415835 -1.264935311 0 -0.4013967682 -1.2249129318 0.0086000472 0 -1.0909890103 4.3256444376 -3.7482257775 0 -1.6541341789 1.9554724283 1.6680227129 0 0.0603094976 5.0099102163 -0.7837421764 0 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