Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF12 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:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1165;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5716;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5524,.1648;-.5759,4.882,.6464;-2.4585,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372177/Gau-371491.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372177/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF12/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/ CONF12 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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4155 1.3955 1.4167 1.4485 1.8747 1.7939 0.9633 1.0016 1.615 0.9672 0.9748 0.9623 1.7671 1.0469 1.0307 1.0305 1.4575 1.5042 0.9636 1.7143 1.6823 0.987 1.7158 0.9825 0.9622 1.7628 0.9764 0.9836 1.699 1.8306 0.9794 0.9914 0.963 0.9882 1.8022 1.7216 0.977 0.9787 1.8171 0.9867 0.9693 1.5109 0.9633 0.9898 1.7783 0.9642 0.9809 1.7735 0.9905 0.9623 1.6759 0.9804 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 9 9 25 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 23 21 18 11 11 25 22 22 22 28 28 29 6 6 31 34 34 35 17 17 17 37 37 38 29 29 40 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 22 23 24 24 24 27 27 27 27 27 27 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 9 25 47 25 47 47 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 26 27 21 25 26 26 28 29 32 29 32 32 31 32 32 35 49 49 37 38 46 38 46 46 40 41 41 41 43 44 43 44 44 46 48 48 108.7136 106.7416 111.9252 109.8169 108.0614 111.5452 119.3894 110.6592 112.8153 94.8402 104.7713 113.1551 104.0814 110.497 103.2676 108.8572 104.5578 108.7734 105.6205 111.7716 109.3505 109.0944 109.0428 111.7474 104.2018 103.7737 107.8489 104.5661 93.5172 106.0369 102.8716 110.059 100.2088 163.7663 163.6599 109.3091 100.4809 103.3759 104.2477 125.0455 109.6602 105.2401 112.8284 99.942 105.5534 102.9579 103.0616 105.1759 106.3301 102.638 110.6698 105.7268 115.6113 105.4894 109.1641 109.6574 105.5927 97.1174 104.4057 97.7358 112.2115 122.1352 100.321 116.1718 106.236 104.7769 101.8783 104.9769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 10 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 10 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 49 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 49 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 33 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 33 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 1 2 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 1 2 -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 -2 178.3138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.2878 180.5423 180.0762 174.9316 175.4145 168.5672 178.0466 184.5153 168.2326 171.5713 177.9491 178.1784 172.5 174.2703 182.1859 177.2902 180.4163 184.7432 171.3734 177.6944 179.8065 179.5429 187.3 184.0769 172.5967 188.052 187.9165 183.5584 177.7157 175.5105 182.443 181.5206 186.6549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 4 4 4 1 1 25 25 47 47 1 1 9 9 47 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 22 26 22 22 23 23 21 21 21 22 22 28 28 29 29 22 22 28 28 32 32 6 6 6 32 32 32 17 17 37 37 38 38 29 29 29 40 40 40 31 31 41 41 44 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 24 24 24 24 24 24 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 23 23 24 24 24 24 27 27 27 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 42 42 42 42 42 42 45 45 45 45 45 45 9 25 47 9 25 47 9 25 47 12 19 12 19 12 19 11 26 11 26 11 26 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 18 18 11 25 11 25 28 29 32 6 31 6 31 6 31 40 41 40 41 40 41 41 43 44 41 43 44 43 48 43 48 43 48 31 43 44 31 43 44 46 48 46 48 46 48 56.7568 165.1697 -66.9123 -62.9155 45.4974 173.4155 176.2789 -75.3082 52.6099 3.2845 114.5478 -114.6928 -3.4295 129.4957 -119.2411 17.8991 -84.9935 139.9889 37.0963 -112.183 144.9244 69.9234 -37.0061 179.9207 72.9913 5.802 -104.2173 119.6171 9.5977 2.9627 110.4759 -112.135 -4.6218 106.4677 -3.0305 -8.6363 -118.1345 -105.0985 147.4155 136.0171 28.5311 12.445 -95.041 -13.9304 -121.9229 -131.2711 120.7364 108.7377 0.7452 128.3238 -114.6864 3.7446 -116.0193 0.9705 119.4015 4.4218 121.4116 -120.1574 129.7635 -115.6609 4.8831 -121.4227 -6.8471 113.6969 -6.5814 -112.8321 -48.6912 -154.7714 -40.4821 73.011 -85.8325 26.2686 165.845 -82.0538 16.667 137.2887 -104.3828 -22.5126 -129.8867 -140.7541 111.8719 108.6864 1.3123 9.5113 116.12 133.6596 -119.7316 -110.923 -4.3142 -107.7216 -5.3237 126.4633 -2.9762 99.4217 -128.7913 -127.2363 -20.1698 106.9546 -145.9789 -7.6022 99.4643 7.6513 -105.9645 139.2846 114.2445 0.6286 -114.1223 2.8368 -105.5551 103.9175 -4.4744 -135.2656 116.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.0509322044 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= 1.20D-04 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 47 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00197 0.00251 0.00253 0.00291 0.00319 0.00350 0.00388 0.00419 0.00446 0.00504 0.00529 0.00588 0.00589 0.00736 0.00806 0.01001 0.01088 0.01174 0.01283 0.01521 0.01550 0.01680 0.01807 0.01910 0.02139 0.02269 0.02402 0.02492 0.02908 0.03053 0.03313 0.03426 0.03478 0.03546 0.03717 0.03861 0.03979 0.04003 0.04075 0.04211 0.04366 0.04430 0.04462 0.04538 0.04599 0.04748 0.04848 0.04954 0.05108 0.05137 0.05265 0.05372 0.05508 0.05544 0.05606 0.05699 0.05823 0.05870 0.06003 0.06098 0.06172 0.06276 0.06455 0.06499 0.06521 0.06680 0.06794 0.06958 0.06978 0.07009 0.07182 0.07331 0.07442 0.07506 0.07593 0.07860 0.07959 0.08069 0.08292 0.08531 0.08571 0.09049 0.09073 0.09106 0.09315 0.09535 0.09789 0.09837 0.09960 0.10372 0.10526 0.10938 0.11098 0.11284 0.11709 0.11895 0.12884 0.14782 0.15758 0.17876 0.18524 0.22913 0.25615 0.26022 0.33055 0.37970 0.38581 0.40650 0.41332 0.42943 0.44360 0.44859 0.46338 0.46512 0.47321 0.47730 0.48324 0.48719 0.48980 0.49562 0.49964 0.50318 0.50947 0.51187 0.51625 0.52128 0.52685 0.53395 0.54039 0.54513 0.54716 0.54736 0.54800 0.54906 0.54989 0.55071 0.55248 0.55608 0.89151 2.24556 -3.08940727e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.72821 2.65454 2.70465 2.71974 3.40755 3.41198 1.82380 1.88001 3.19344 1.83963 1.85476 1.82519 3.38677 1.94244 1.94157 1.94964 2.91920 2.90931 1.82529 3.33731 3.28280 1.86341 3.32895 1.86037 1.82377 3.46513 1.85635 1.85372 3.43700 3.38455 1.85389 1.85971 1.82479 1.86807 3.43772 3.30323 1.85142 1.85219 3.42908 1.86204 1.84742 2.87865 1.82479 1.86688 3.43323 1.83421 1.85347 3.45481 1.86895 1.82344 3.28059 1.85460 1.83216 1.88012 1.85236 1.95771 1.91574 1.90500 1.95105 2.04285 1.86937 1.96454 1.59142 1.90410 2.06848 1.82198 1.94348 1.86951 1.89816 1.80453 1.89326 1.84683 1.93673 1.89144 1.91835 1.93471 1.93391 1.79047 1.80350 1.88637 1.83371 1.60647 1.90925 1.81373 2.00888 1.57486 3.00244 2.81470 1.89521 1.73154 1.80748 1.90138 2.08697 1.95303 1.84187 1.99442 1.68036 1.88667 1.81012 1.81020 1.84873 1.87362 1.78979 1.99659 1.85538 1.89442 1.84779 1.95407 1.91138 1.89396 1.72578 1.81250 1.61016 1.93591 2.17219 1.72074 2.11383 1.85800 1.85237 1.76115 1.83555 3.09111 3.17102 3.12402 3.12631 2.99768 3.04676 2.93418 3.16118 3.16736 3.00520 3.00075 3.12457 3.06707 2.96171 2.99076 3.17996 3.07576 3.16378 3.14404 2.94828 3.10384 3.12250 3.19325 3.22618 3.18697 3.01007 3.23428 3.27210 3.22473 3.11396 3.10791 3.19288 3.16318 3.28585 1.03189 2.78506 -1.19482 -1.05035 0.70282 3.00613 3.11018 -1.41985 0.88347 -0.01125 2.01073 -1.93349 0.08850 2.24182 -2.01938 0.40790 -1.36453 2.46333 0.69090 -1.85892 2.65184 1.01571 -0.90694 2.97899 1.05634 0.00433 -1.89359 1.95752 0.05960 0.03756 1.89882 -1.94223 -0.08096 1.90913 -0.01712 -0.07759 -2.00384 -1.98921 2.38880 2.20713 0.30196 0.10025 -1.80492 -0.26304 -2.16301 -2.31586 2.06736 1.84020 -0.05977 2.24520 -1.90339 0.22778 -2.00434 0.13026 2.26142 0.13166 2.26625 -1.88576 2.26676 -1.95559 0.07746 -2.16329 -0.10246 1.93060 0.04208 -1.82113 -1.22305 -2.91485 -0.89309 1.13113 -1.62629 0.32228 2.80850 -1.52612 0.55948 2.67742 -1.66280 -0.26962 -2.19878 -2.48949 1.86454 1.88946 -0.03969 0.24944 2.11894 2.45705 -1.95663 -1.79972 0.06979 -1.86338 -0.13811 2.15752 0.00953 1.73480 -2.25276 -2.33507 -0.47509 1.72323 -2.69997 -0.31111 1.54887 0.01873 -1.92026 2.35379 1.93564 -0.00335 -2.01248 0.23016 -1.65974 1.86293 -0.02697 -2.23068 2.16260 0.00001 -0.00008 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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0.00001 -0.00001 -0.00023 0.00004 -0.00008 0.00016 -0.00003 0.00031 -0.00017 -0.00038 0.00001 0.00051 -0.00040 -0.00032 -0.00038 -0.00021 0.00025 0.00012 -0.00005 -0.00007 0.00019 0.00030 -0.00006 0.00033 0.00017 -0.00007 -0.00012 -0.00017 -0.00011 0.00030 -0.00003 0.00043 -0.00007 0.00006 0.00050 0.00001 -0.00009 -0.00037 -0.00009 -0.00020 -0.00047 -0.00009 -0.00019 -0.00047 -0.00000 -0.00011 0.00033 0.00022 0.00068 0.00058 -0.00009 -0.00019 0.00006 -0.00005 -0.00025 -0.00035 -0.00015 -0.00033 -0.00017 -0.00036 -0.00002 -0.00002 -0.00012 -0.00011 0.00045 0.00046 0.00029 0.00030 0.00023 0.00027 0.00023 0.00027 0.00002 0.00006 0.00037 0.00041 -0.00011 -0.00008 -0.00046 -0.00015 -0.00039 -0.00009 -0.00029 0.00001 -0.00020 0.00005 0.00030 -0.00015 0.00009 0.00034 -0.00026 -0.00001 0.00024 -0.00008 0.00001 -0.00009 0.00007 0.00016 0.00006 0.00014 0.00013 -0.00525 -0.00516 0.00023 -0.00023 -0.00021 -0.00031 -0.00010 -0.00020 0.00489 0.00487 0.00489 0.00010 0.00004 0.00031 0.00026 0.00040 0.00035 0.00039 0.00045 0.00032 0.00038 0.00029 0.00035 -0.00042 -0.00033 -0.00001 -0.00063 -0.00053 -0.00022 -0.00024 0.00001 -0.00030 -0.00005 -0.00035 -0.00010 0.00004 -0.00016 -0.00024 0.00057 0.00037 0.00029 0.00040 0.00034 -0.00008 -0.00014 0.00008 0.00002 0.00003 -0.00010 -0.00013 0.00010 0.00029 -0.00011 0.00000 -0.00002 0.00010 -0.00001 -0.00003 -0.00001 -0.00015 -0.00005 -0.00004 -0.00002 0.00021 0.00012 -0.00001 -0.00014 -0.00001 0.00001 -0.00013 -0.00000 -0.00001 0.00023 -0.00003 -0.00002 -0.00000 0.00009 0.00001 -0.00002 -0.00001 -0.00003 -0.00033 0.00004 0.00000 0.00001 -0.00009 0.00001 -0.00002 0.00004 -0.00000 -0.00001 -0.00007 -0.00000 0.00003 -0.00027 -0.00003 -0.00001 0.00021 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00009 -0.00001 -0.00002 -0.00010 0.00014 -0.00011 0.00002 0.00007 0.00001 -0.00000 0.00028 -0.00005 -0.00004 0.00004 -0.00004 -0.00002 -0.00017 0.00002 0.00014 0.00011 -0.00007 0.00015 -0.00001 0.00006 -0.00001 0.00001 -0.00005 -0.00001 0.00014 0.00002 -0.00001 -0.00009 0.00012 0.00001 -0.00000 -0.00002 -0.00002 0.00003 0.00005 -0.00005 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00012 0.00009 -0.00005 -0.00002 0.00014 -0.00001 -0.00003 -0.00004 0.00003 -0.00003 -0.00002 0.00006 -0.00009 -0.00001 0.00013 -0.00008 0.00002 -0.00000 -0.00015 0.00000 -0.00014 -0.00016 -0.00015 -0.00020 0.00011 0.00003 0.00007 -0.00019 -0.00015 0.00022 -0.00001 0.00007 0.00015 -0.00018 -0.00012 -0.00005 0.00008 -0.00014 -0.00029 -0.00024 -0.00012 0.00003 -0.00023 -0.00026 -0.00009 0.00015 0.00000 0.00017 -0.00010 -0.00012 -0.00010 0.00012 0.00002 -0.00039 -0.00024 -0.00017 -0.00014 -0.00018 -0.00012 -0.00008 -0.00028 -0.00021 -0.00018 0.00014 0.00014 0.00006 0.00005 0.00005 0.00004 0.00009 0.00003 0.00003 -0.00003 0.00018 0.00012 -0.00012 -0.00005 -0.00001 0.00006 0.00005 0.00001 0.00001 -0.00003 0.00012 0.00010 0.00024 0.00022 -0.00000 -0.00011 -0.00002 -0.00012 -0.00005 -0.00003 -0.00018 -0.00016 0.00004 0.00006 0.00012 -0.00006 0.00019 0.00001 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0.00000 -0.00016 0.00008 -0.00008 -0.00007 -0.00024 -0.00026 -0.00038 -0.00018 -0.00030 0.00003 -0.00001 -0.00010 -0.00014 0.00057 0.00056 0.00052 0.00051 0.00023 0.00016 0.00022 0.00015 -0.00003 0.00002 0.00020 0.00025 -0.00007 -0.00002 -0.00034 -0.00021 -0.00020 -0.00007 -0.00030 -0.00017 -0.00021 -0.00009 0.00011 -0.00011 0.00001 0.00021 -0.00005 0.00007 0.00026 -0.00019 -0.00018 -0.00024 0.00016 0.00018 0.00011 -0.00004 -0.00003 -0.00532 -0.00529 0.00049 0.00018 -0.00026 -0.00025 -0.00017 -0.00015 0.00485 0.00486 0.00490 0.00027 0.00017 0.00048 0.00038 0.00055 0.00045 0.00065 0.00069 0.00051 0.00055 0.00048 0.00052 -0.00051 -0.00023 -0.00003 -0.00063 -0.00036 -0.00016 -0.00020 -0.00013 -0.00028 -0.00022 -0.00028 -0.00022 -0.00013 -0.00025 -0.00043 0.00039 0.00027 0.00009 0.00039 0.00040 -0.00002 -0.00001 0.00009 0.00010 2.72836 2.65436 2.70480 2.71963 3.40751 3.41231 1.82377 1.88000 3.19347 1.83963 1.85475 1.82520 3.38683 1.94232 1.94158 1.94963 2.91959 2.90926 1.82529 3.33696 3.28285 1.86344 3.32869 1.86037 1.82377 3.46474 1.85637 1.85376 3.43728 3.38448 1.85387 1.85968 1.82480 1.86809 3.43711 3.30286 1.85141 1.85224 3.42912 1.86205 1.84743 2.87868 1.82480 1.86688 3.43341 1.83422 1.85345 3.45508 1.86902 1.82344 3.27990 1.85461 1.83217 1.88011 1.85225 1.95771 1.91576 1.90509 1.95106 2.04292 1.86922 1.96489 1.59143 1.90402 2.06819 1.82194 1.94384 1.86944 1.89812 1.80449 1.89335 1.84688 1.93643 1.89147 1.91821 1.93468 1.93429 1.79073 1.80348 1.88640 1.83371 1.60638 1.90939 1.81367 2.00856 1.57495 3.00212 2.81463 1.89524 1.73162 1.80746 1.90111 2.08719 1.95329 1.84194 1.99439 1.68013 1.88672 1.80993 1.81023 1.84878 1.87363 1.78975 1.99671 1.85539 1.89420 1.84777 1.95419 1.91137 1.89450 1.72589 1.81241 1.60970 1.93607 2.17223 1.72112 2.11377 1.85802 1.85244 1.76116 1.83557 3.09096 3.17063 3.12391 3.12604 2.99796 3.04676 2.93456 3.16082 3.16682 3.00543 3.00125 3.12424 3.06691 2.96115 2.99043 3.18016 3.07595 3.16360 3.14369 2.94822 3.10402 3.12247 3.19335 3.22608 3.18680 3.01011 3.23411 3.27216 3.22493 3.11381 3.10824 3.19293 3.16326 3.28596 1.03167 2.78479 -1.19532 -1.05062 0.70250 3.00557 3.10981 -1.42025 0.88282 -0.01111 2.01076 -1.93311 0.08877 2.24255 -2.01876 0.40791 -1.36470 2.46341 0.69081 -1.85898 2.65160 1.01545 -0.90732 2.97881 1.05604 0.00435 -1.89361 1.95742 0.05946 0.03813 1.89938 -1.94170 -0.08045 1.90936 -0.01696 -0.07737 -2.00369 -1.98924 2.38883 2.20733 0.30221 0.10018 -1.80494 -0.26338 -2.16322 -2.31606 2.06729 1.83990 -0.05993 2.24499 -1.90348 0.22789 -2.00445 0.13027 2.26163 0.13161 2.26632 -1.88550 2.26657 -1.95577 0.07722 -2.16313 -0.10228 1.93071 0.04204 -1.82116 -1.22836 -2.92014 -0.89260 1.13131 -1.62655 0.32203 2.80833 -1.52627 0.56433 2.68229 -1.65789 -0.26935 -2.19860 -2.48901 1.86492 1.89001 -0.03924 0.25009 2.11964 2.45756 -1.95608 -1.79924 0.07031 -1.86388 -0.13834 2.15748 0.00890 1.73444 -2.25292 -2.33527 -0.47522 1.72294 -2.70019 -0.31139 1.54866 0.01860 -1.92051 2.35336 1.93603 -0.00308 -2.01239 0.23056 -1.65933 1.86291 -0.02698 -2.23059 2.16271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.001072 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.522038e-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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4437 1.4047 1.4312 1.4392 1.8032 1.8055 0.9651 0.9949 1.6899 0.9735 0.9815 0.9658 1.7922 1.0279 1.0274 1.0317 1.5448 1.5395 0.9659 1.766 1.7372 0.9861 1.7616 0.9845 0.9651 1.8337 0.9823 0.9809 1.8188 1.791 0.981 0.9841 0.9656 0.9885 1.8192 1.748 0.9797 0.9801 1.8146 0.9853 0.9776 1.5233 0.9656 0.9879 1.8168 0.9706 0.9808 1.8282 0.989 0.9649 1.736 0.9814 0.9695 -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 = 0.0|-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 2 2 2 3 3 4 1 1 1 9 9 25 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 23 21 18 11 11 25 22 22 22 28 28 29 6 6 31 34 34 35 17 17 17 37 37 38 29 29 40 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 22 23 24 24 24 27 27 27 27 27 27 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 9 25 47 25 47 47 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 26 27 21 25 26 26 28 29 32 29 32 32 31 32 32 35 49 49 37 38 46 38 46 46 40 41 41 41 43 44 43 44 44 46 48 48 107.7227 106.1325 112.1683 109.764 109.1484 111.7872 117.0469 107.107 112.5601 91.1815 109.0967 118.5152 104.3916 111.3534 107.1153 108.7567 103.392 108.4756 105.8158 110.9667 108.3715 109.9133 110.8508 110.8049 102.5865 103.333 108.081 105.0637 92.0439 109.3921 103.9189 115.1001 90.233 172.027 161.2705 108.5877 99.2101 103.5613 108.9413 119.5743 111.9003 105.5314 114.2718 96.2777 108.0982 103.7124 103.7169 105.9245 107.3507 102.5474 114.396 106.3052 108.5424 105.8705 111.9602 109.5139 108.516 98.8798 103.8485 92.2552 110.9195 124.4571 98.5913 121.1137 106.4554 106.1327 100.9067 105.1695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 10 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 49 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 33 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 1 2 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 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 -2 177.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6863 178.9929 179.1245 171.7546 174.5663 168.1162 181.1225 181.4764 172.1855 171.9303 179.0246 175.7304 169.6936 171.3579 182.1985 176.2278 181.2714 180.1403 168.9238 177.8368 178.9062 182.9599 184.8462 182.5997 172.4641 185.3108 187.4775 184.7633 178.4166 178.0702 182.9383 181.237 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 2 2 2 3 3 3 4 4 4 1 1 25 25 47 47 1 1 9 9 47 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 22 26 22 22 23 23 21 21 21 22 22 28 28 29 29 22 22 28 28 32 32 6 6 6 32 32 32 17 17 37 37 38 38 29 29 29 40 40 40 31 31 41 41 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 24 24 24 24 24 24 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 23 23 24 24 24 24 27 27 27 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 42 42 42 42 42 42 45 45 45 45 45 9 25 47 9 25 47 9 25 47 12 19 12 19 12 19 11 26 11 26 11 26 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 18 18 11 25 11 25 28 29 32 6 31 6 31 6 31 40 41 40 41 40 41 41 43 44 41 43 44 43 48 43 48 43 48 31 43 44 31 43 44 46 48 46 48 46 59.1232 159.5721 -68.4579 -60.1805 40.2684 172.2385 178.2 -81.3511 50.6189 -0.6449 115.2066 -110.7811 5.0704 128.4467 -115.7018 23.371 -78.1819 141.1385 39.5855 -106.508 151.939 58.1961 -51.964 170.6838 60.5237 0.2479 -108.4949 112.1577 3.4149 2.152 108.7946 -111.2814 -4.6388 109.3849 -0.9811 -4.4455 -114.8115 -113.9734 136.8682 126.4594 17.301 5.7439 -103.4145 -15.0713 -123.9312 -132.6889 118.4512 105.4356 -3.4243 128.6406 -109.0562 13.0506 -114.84 7.4632 129.57 7.5436 129.8468 -108.0463 129.8758 -112.0469 4.4384 -123.9476 -5.8703 110.615 2.4107 -104.3432 -70.0754 -167.0088 -51.1703 64.809 -93.1795 18.4653 160.9152 -87.4399 32.0557 153.405 -95.2711 -15.4482 -125.9805 -142.6371 106.8306 108.2583 -2.274 14.2921 121.4066 140.7788 -112.1066 -103.1161 3.9984 -106.7637 -7.913 123.6165 0.5462 99.3969 -129.0736 -133.7898 -27.2205 98.7336 -154.6971 -17.8253 88.744 1.0731 -110.0229 134.8625 110.9039 -0.1921 -115.3068 13.1873 -95.0959 106.738 -1.5452 -127.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0580811070 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 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:-.3658,-.1668,-2.0615;-.1994,1.0898,-2.6916;-.3984,.0261,-.6797;-1.6085,-.6837,-2.5037;.7244,-1.0716,-2.363;-.802,1.193,2.9083;-2.7915,-1.5084,-1.1166;3.3936,-.237,-1.8302;2.4831,-.5572,-1.9673;-1.3434,-3.1176,.8438;-.5026,-3.1124,.2201;3.279,.626,-1.4203;-2.0798,-2.5378,.415;-1.4855,.4624,2.9563;-1.948,.5943,3.7912;-3.1613,-1.7322,-.2513;-3.2193,-.8623,.2116;4.5851,-1.6875,.176;4.1984,-1.1804,-.5713;4.7254,-2.5711,-.1779;2.1311,-1.6203,1.3491;1.9844,-.6704,1.1776;3.0622,-1.7536,1.0614;.7816,-3.0713,-.4679;.7179,-2.4679,-1.2367;1.3197,-2.5548,.1852;2.1581,1.1507,1.109;3.0855,1.3082,1.3154;1.9701,1.7092,.3158;.3147,2.3534,2.7877;-.0376,2.9892,2.1349;1.0381,1.9118,2.2982;-.39,-2.0043,2.9144;-.7578,-1.0898,2.9574;.5313,-1.8944,2.6341;-3.2068,.6972,.927;-4.0646,.8999,1.3157;-2.5786,.6375,1.6895;1.5524,2.8511,-.9029;1.0696,2.3517,-1.5715;.8546,3.3193,-.3968;-.453,3.9276,.6354;-1.2397,3.5525,.1648;-.5759,4.882,.6464;-2.4584,2.7943,-.7004;-2.7217,2.0307,-.1448;.7475,-1.3327,-3.29;-1.9701,2.4104,-1.4357;-1.0253,-2.6616,1.7114; 0.000000 1.415480 0.000000 1.395485 2.284393 0.000000 1.416717 2.272876 2.301073 0.000000 1.448461 2.373341 2.301906 2.369029 0.000000 5.170842 5.633127 3.794551 5.784634 5.936732 0.000000 2.928637 3.993747 2.876174 2.000966 3.755754 5.239721 0.000000 3.767110 3.925783 3.971367 5.066897 2.846933 6.488591 6.354587 0.000000 2.877063 3.230034 3.209506 4.128523 1.874662 6.134051 5.426770 0.974813 0.000000 4.254893 5.613380 3.619031 4.147305 4.329637 4.810099 2.920551 6.155297 5.394460 0.000000 3.728449 5.121366 3.266632 3.813251 3.513271 5.084553 3.098175 5.258531 4.497575 1.046889 0.000000 3.784727 3.732384 3.798885 5.174620 3.208879 5.976023 6.441975 0.962319 1.527347 6.364597 5.564851 0.000000 3.833126 5.132860 3.255656 3.489831 4.210801 4.665603 1.977856 6.347678 5.515292 1.030714 1.689930 6.488094 0.000000 5.179505 5.826302 3.820058 5.580337 5.960810 1.001594 4.709308 6.870592 6.405512 4.159260 4.607804 6.471574 3.976456 0.000000 6.110345 6.732722 4.765883 6.432290 6.913105 1.565686 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5.226083 5.466500 5.762555 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:-.0592,.2485,-2.0316;.5656,-.9514,-2.5357;.1614,.2954,-.6451;.6113,1.3426,-2.6656;-1.4758,.2709,-2.2852;1.877,-.2592,2.6385;1.2072,2.7028,-1.5999;-3.0027,-1.8093,-1.239;-2.4542,-1.0759,-1.5921;-.6101,3.4164,.5809;-1.3521,2.8859,.1069;-2.3724,-2.3833,-.785;.2522,3.3455,.0267;1.9673,.7313,2.6186;2.4876,.964,3.3984;1.5115,3.2486,-.8535;2.1611,2.6653,-.3952;-4.7282,-.9237,.7428;-4.1634,-1.2214,-.0065;-5.2899,-.2311,.3738;-2.3897,.1525,1.794;-1.8335,-.6438,1.6479;-3.3002,-.1568,1.6003;-2.5034,1.96,-.3442;-2.2045,1.4471,-1.1252;-2.4738,1.3034,.3882;-.9254,-2.1864,1.5878;-1.477,-2.8894,1.9539;-.6024,-2.5289,.7186;1.6564,-1.9344,2.6084;2.1377,-2.2909,1.8331;.7129,-2.0401,2.3651;-.4635,2.0128,2.7019;.3849,1.5117,2.6966;-1.1622,1.3593,2.5008;3.2093,1.431,.2984;4.1017,1.7361,.5059;2.8034,1.1758,1.1622;.1637,-3.1418,-.7281;.1747,-2.4356,-1.3939;1.0896,-3.1755,-.4064;2.7748,-2.9123,.2518;3.0483,-2.1659,-.3366;3.4552,-3.5912,.1662;3.2606,-.8007,-1.3878;3.2239,-.0059,-.8133;-1.6826,.3609,-3.2236;2.4182,-.806,-1.8677;-.4745,2.9006,1.464; 0.2295825 0.1993056 0.1836869 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= 606 606 606 606 606 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= 1.18D-04 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= 607 606 606 606 607 MxSgAt= 49 MxSgA2= 49. 1 1.94827741e+00 -6.37138319e-01 1.47907173e+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 0.005534863 -0.003842173 -0.002138909 0.002293900 0.010826167 -0.003104052 -0.000810849 0.000930592 0.009466914 -0.008860887 -0.004768966 -0.000836711 0.003508692 -0.002529516 0.000712120 -0.000659593 -0.000591129 0.000384151 0.002249211 0.001221813 -0.004129414 0.003353431 -0.001355463 -0.000659054 -0.005344209 -0.001211282 -0.001228335 -0.001206823 -0.000985308 0.000272441 -0.001430940 -0.000167375 0.001490617 -0.000556176 0.003850491 0.001816846 0.001557343 -0.001459891 0.001045041 0.000328163 -0.000511697 -0.000224395 -0.001316163 0.000123180 0.002248555 -0.002648021 -0.000894457 -0.000159538 -0.000272525 0.001526454 0.000751814 0.001770680 0.000577000 0.002297738 -0.000989971 0.001194934 -0.002068670 0.001267309 -0.003152997 -0.000954104 -0.001525704 -0.002838302 0.002883902 -0.000286144 0.003338788 0.000197230 0.000135162 0.000123732 0.000223497 0.001960164 -0.002497867 -0.000768979 -0.000209702 0.002773168 -0.002417786 0.000223336 0.000211969 0.000733242 -0.001458846 -0.001666594 0.001043196 0.002637717 0.000171811 0.000676705 0.000273816 0.000728630 -0.000688402 0.000486142 0.001113338 0.002544980 -0.000646901 0.002008834 -0.002199785 0.002399539 -0.001352906 -0.001550437 -0.000116620 -0.000930453 0.002378717 -0.000817896 0.001388340 0.000340577 0.003969236 0.000289727 -0.001823799 -0.000261323 0.000314968 -0.001954255 -0.002551239 0.000686301 0.000800884 0.000865427 -0.000211342 0.000890334 0.002938203 0.000520265 -0.000068032 -0.002595195 -0.003344731 -0.003897188 -0.001573732 0.001147392 0.001447462 0.001841401 -0.000655009 0.001619340 -0.000981509 0.000338753 -0.000318332 -0.000273738 0.002924246 0.000297894 -0.001571990 0.002607230 -0.000039935 -0.001168829 -0.002630758 0.001766650 -0.000925673 0.000344002 -0.001217467 0.002295206 -0.002687012 -0.003752170 -0.000827743 -0.000996897 -0.002131098 0.010826167 0.002331773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94457573301 -1471.94457639231 -0.000000659304 -1471.94457637870 0.000000013607 -1471.94457641001 -0.000000031305 -1471.94457641021 -0.000000000200 -1471.94457641 5 1.467069790819e+03 -7.785176215368e+03 2.696203861461e+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) PT91443.200S Fri Jul 19 07:00:41 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 0.832698 -0.445346 -0.354708 -0.450905 -0.773502 0.484921 0.314994 -0.622812 0.373972 -0.777797 0.488723 0.289029 0.555030 -0.824863 0.332476 -0.723197 0.414146 -0.718054 0.384280 0.309386 -0.827627 0.376159 0.451570 -0.737202 0.381184 0.392028 -0.742990 0.319351 0.403403 -0.769809 0.395609 0.382544 -0.730105 0.431334 0.355761 -0.784028 0.332072 0.468909 -0.722146 0.310862 0.421665 -0.809314 0.452254 0.343507 -0.701176 0.402779 0.316108 0.304289 0.494540 -0.00000 -24.64896 -24.64609 -24.63943 -19.16886 -19.13198 -19.13130 -19.13006 -19.12854 -19.12797 -19.12661 -19.12412 -19.12406 -19.12318 -19.12215 -19.12146 -19.12142 -19.11753 -19.11489 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3.93881 3.94571 3.94819 3.95321 3.95537 3.96127 3.97003 3.97372 3.97812 3.98397 4.01550 4.10143 4.21978 4.24070 4.36935 4.65246 4.70261 4.99152 5.00444 5.01469 5.02682 5.03177 5.04132 5.04663 5.05313 5.07209 5.07475 5.09647 5.10085 5.14100 5.15117 5.20842 5.34830 5.37956 5.41060 5.41801 5.43192 5.43801 5.44668 5.45881 5.46140 5.47454 5.49338 5.50319 5.53114 5.54007 5.58163 5.66645 5.66785 5.67406 5.67863 5.68625 5.68944 5.69837 5.70328 5.71373 5.72231 5.73532 5.75028 5.75726 5.76484 5.78604 6.40360 6.41870 6.42576 6.47947 6.54709 6.57213 6.58821 6.66076 6.67120 14.57716 49.88001 49.89942 49.91019 49.92117 49.92330 49.92971 49.93275 49.93665 49.94467 49.94767 49.95208 49.95707 49.96458 49.98125 49.99851 66.84937 66.87466 66.89200 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 0.781575 -0.423420 -0.339661 -0.438039 -0.731990 0.455881 0.313989 -0.664089 0.386555 -0.749324 0.476960 0.302352 0.553515 -0.785701 0.332008 -0.724260 0.406392 -0.715357 0.387435 0.307084 -0.811914 0.390103 0.420568 -0.707080 0.373038 0.356075 -0.728914 0.320125 0.393951 -0.783040 0.403669 0.379883 -0.752191 0.411674 0.391348 -0.769289 0.335342 0.436498 -0.716678 0.312095 0.402904 -0.789024 0.424764 0.352974 -0.714645 0.403369 0.329933 0.304035 0.498522 -0.00000 1.84674442e+00 -5.26667852e-01 1.22133198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6940 -1.3387 3.1043 5.7846 -112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275 13.7527 -7.5144 -6.2382 -1.7692 21.9551 -1.9275 128.3050 -92.9387 -21.4353 57.4073 39.0034 36.4253 1.7425 17.6940 24.8022 47.7485 -3322.7640 -3060.5010 -2248.0790 -191.5009 306.1538 -135.4671 -85.2155 212.9310 4.2461 -997.9234 -997.5009 -948.2256 61.9606 -16.2436 81.0057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9445764 9.308E-9 2.073E-5 -0.5550104,0.1852795,0.3697309,-5.6338665,-13.3740086,11.7480578 C01 [X(B1F3H30O15)] -0.9883091 1.4510803 1.4481392 -0.000071076 -0.000013603 0.000092285 0.000001151 0.000014663 -0.000009217 0.000001643 0.000006213 -0.000076495 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Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF12 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/ CONF12 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/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 13 14 14 14 16 17 18 18 18 21 21 21 22 24 24 27 27 27 29 30 30 31 33 33 33 36 36 36 39 39 41 42 42 43 45 45 2 3 4 5 9 25 47 14 30 16 9 12 19 11 13 49 24 16 15 34 38 17 36 19 20 23 22 23 26 27 25 26 28 29 32 39 31 32 42 34 35 49 37 38 46 40 41 42 43 44 45 46 48 1.4437 1.4047 1.4312 1.4392 1.8032 1.8055 0.9651 0.9949 1.6899 0.9735 0.9815 0.9658 1.7922 1.0279 1.0274 1.0317 1.5448 1.5395 0.9659 1.766 1.7372 0.9861 1.7616 0.9845 0.9651 1.8337 0.9823 0.9809 1.8188 1.791 0.981 0.9841 0.9656 0.9885 1.8192 1.748 0.9797 0.9801 1.8146 0.9853 0.9776 1.5233 0.9656 0.9879 1.8168 0.9706 0.9808 1.8282 0.989 0.9649 1.736 0.9814 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 9 9 25 9 9 12 11 11 13 6 6 6 15 15 34 7 7 13 19 19 20 22 22 23 21 18 11 11 25 22 22 22 28 28 29 6 6 31 34 34 35 17 17 17 37 37 38 29 29 40 31 31 31 41 41 43 43 43 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 22 23 24 24 24 27 27 27 27 27 27 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 9 25 47 25 47 47 12 19 19 13 49 49 15 34 38 34 38 38 13 17 17 20 23 23 23 26 26 27 21 25 26 26 28 29 32 29 32 32 31 32 32 35 49 49 37 38 46 38 46 46 40 41 41 41 43 44 43 44 44 46 48 48 107.7227 106.1325 112.1683 109.764 109.1484 111.7872 117.0469 107.107 112.5601 91.1815 109.0967 118.5152 104.3916 111.3534 107.1153 108.7567 103.392 108.4756 105.8158 110.9667 108.3715 109.9133 110.8508 110.8049 102.5865 103.333 108.081 105.0637 92.0439 109.3921 103.9189 115.1001 90.233 172.027 161.2705 108.5877 99.2101 103.5613 108.9413 119.5743 111.9003 105.5314 114.2718 96.2777 108.0982 103.7124 103.7169 105.9245 107.3507 102.5474 114.396 106.3052 108.5424 105.8705 111.9602 109.5139 108.516 98.8798 103.8485 92.2552 110.9195 124.4571 98.5913 121.1137 106.4554 106.1327 100.9067 105.1695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 10 14 5 10 10 16 8 5 21 27 30 27 14 14 39 42 36 10 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 49 6 9 11 13 17 19 25 26 29 31 32 34 38 41 43 46 49 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 33 30 8 24 16 36 18 24 24 39 42 30 33 36 42 45 45 33 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 1 2 1 6 3 1 1 6 6 1 1 1 7 1 1 3 3 1 2 -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 -2 177.1073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6863 178.9929 179.1245 171.7546 174.5663 168.1162 181.1225 181.4764 172.1855 171.9303 179.0246 175.7304 169.6936 171.3579 182.1985 176.2278 181.2714 180.1403 168.9238 177.8368 178.9062 182.9599 184.8462 182.5997 172.4641 185.3108 187.4775 184.7633 178.4166 178.0702 182.9383 181.237 188.2652 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 4 4 4 1 1 25 25 47 47 1 1 9 9 47 47 9 9 12 12 11 11 49 49 13 13 49 49 11 11 13 13 15 15 34 34 38 38 6 6 15 15 38 38 6 6 6 15 15 15 34 34 34 7 7 7 13 13 13 19 20 23 26 22 26 22 22 23 23 21 21 21 22 22 28 28 29 29 22 22 28 28 32 32 6 6 6 32 32 32 17 17 37 37 38 38 29 29 29 40 40 40 31 31 41 41 44 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 21 21 21 21 21 21 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 24 24 24 24 24 24 18 18 18 18 16 16 16 16 24 24 24 24 33 33 33 33 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 23 23 22 22 23 23 24 24 24 24 27 27 27 30 30 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 42 42 42 42 42 42 45 45 45 45 45 45 9 25 47 9 25 47 9 25 47 12 19 12 19 12 19 11 26 11 26 11 26 20 23 20 23 7 17 7 17 25 26 25 26 34 35 34 35 31 32 31 32 31 32 35 49 35 49 35 49 17 37 46 17 37 46 17 37 46 37 38 46 37 38 46 21 21 27 27 18 18 11 25 11 25 28 29 32 6 31 6 31 6 31 40 41 40 41 40 41 41 43 44 41 43 44 43 48 43 48 43 48 31 43 44 31 43 44 46 48 46 48 46 48 59.1232 159.5721 -68.4579 -60.1805 40.2684 172.2385 178.2 -81.3511 50.6189 -0.6449 115.2066 -110.7811 5.0704 128.4467 -115.7018 23.371 -78.1819 141.1385 39.5855 -106.508 151.939 58.1961 -51.964 170.6838 60.5237 0.2479 -108.4949 112.1577 3.4149 2.152 108.7946 -111.2814 -4.6388 109.3849 -0.9811 -4.4455 -114.8115 -113.9734 136.8682 126.4594 17.301 5.7439 -103.4145 -15.0713 -123.9312 -132.6889 118.4512 105.4356 -3.4243 128.6406 -109.0562 13.0506 -114.84 7.4632 129.57 7.5436 129.8468 -108.0463 129.8758 -112.0469 4.4384 -123.9476 -5.8703 110.615 2.4107 -104.3432 -70.0754 -167.0088 -51.1703 64.809 -93.1795 18.4653 160.9152 -87.4399 32.0557 153.405 -95.2711 -15.4482 -125.9805 -142.6371 106.8306 108.2583 -2.274 14.2921 121.4066 140.7788 -112.1066 -103.1161 3.9984 -106.7637 -7.913 123.6165 0.5462 99.3969 -129.0736 -133.7898 -27.2205 98.7336 -154.6971 -17.8253 88.744 1.0731 -110.0229 134.8625 110.9039 -0.1921 -115.3068 13.1873 -95.0959 106.738 -1.5452 -127.8086 123.9081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00035 0.00097 0.00111 0.00127 0.00148 0.00174 0.00184 0.00207 0.00223 0.00240 0.00256 0.00264 0.00289 0.00311 0.00316 0.00359 0.00390 0.00406 0.00453 0.00473 0.00494 0.00513 0.00521 0.00549 0.00555 0.00610 0.00621 0.00650 0.00736 0.00765 0.00807 0.00837 0.00888 0.00942 0.00956 0.00970 0.00977 0.01009 0.01053 0.01070 0.01099 0.01116 0.01152 0.01162 0.01205 0.01251 0.01261 0.01298 0.01358 0.01383 0.01431 0.01449 0.01498 0.01504 0.01549 0.01572 0.01627 0.01644 0.01704 0.01736 0.01801 0.01846 0.01881 0.01893 0.01960 0.02023 0.02047 0.02137 0.02162 0.02297 0.02429 0.02520 0.02562 0.02760 0.02941 0.02963 0.03160 0.03436 0.03621 0.03785 0.04039 0.04234 0.04503 0.04560 0.04724 0.05207 0.05436 0.05519 0.05578 0.05797 0.05857 0.06238 0.06643 0.06925 0.07255 0.07637 0.08203 0.08404 0.08783 0.12986 0.15118 0.16579 0.19243 0.20223 0.24668 0.26954 0.31522 0.33534 0.34800 0.35798 0.38659 0.39362 0.40756 0.40938 0.42843 0.42877 0.43703 0.43962 0.44217 0.44990 0.45299 0.45605 0.45901 0.46343 0.46717 0.46827 0.47170 0.47730 0.48539 0.49828 0.50286 0.52452 0.52554 0.52571 0.52703 0.52741 0.52790 0.52967 0.85019 1.33305 Angle between quadratic step and forces= 82.83 degrees. 1 2 3 0.00167334 0.00004273 0.00000002 0.00007877 0.00000639 0.00000639 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.72821 2.65454 2.70465 2.71974 3.40755 3.41198 1.82380 1.88001 3.19344 1.83963 1.85476 1.82519 3.38677 1.94244 1.94157 1.94964 2.91920 2.90931 1.82529 3.33731 3.28280 1.86341 3.32895 1.86037 1.82377 3.46513 1.85635 1.85372 3.43700 3.38455 1.85389 1.85971 1.82479 1.86807 3.43772 3.30323 1.85142 1.85219 3.42908 1.86204 1.84742 2.87865 1.82479 1.86688 3.43323 1.83421 1.85347 3.45481 1.86895 1.82344 3.28059 1.85460 1.83216 1.88012 1.85236 1.95771 1.91574 1.90500 1.95105 2.04285 1.86937 1.96454 1.59142 1.90410 2.06848 1.82198 1.94348 1.86951 1.89816 1.80453 1.89326 1.84683 1.93673 1.89144 1.91835 1.93471 1.93391 1.79047 1.80350 1.88637 1.83371 1.60647 1.90925 1.81373 2.00888 1.57486 3.00244 2.81470 1.89521 1.73154 1.80748 1.90138 2.08697 1.95303 1.84187 1.99442 1.68036 1.88667 1.81012 1.81020 1.84873 1.87362 1.78979 1.99659 1.85538 1.89442 1.84779 1.95407 1.91138 1.89396 1.72578 1.81250 1.61016 1.93591 2.17219 1.72074 2.11383 1.85800 1.85237 1.76115 1.83555 3.09111 3.17102 3.12402 3.12631 2.99768 3.04676 2.93418 3.16118 3.16736 3.00520 3.00075 3.12457 3.06707 2.96171 2.99076 3.17996 3.07576 3.16378 3.14404 2.94828 3.10384 3.12250 3.19325 3.22618 3.18697 3.01007 3.23428 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2.45635 -1.95719 -1.79947 0.07017 -1.86511 -0.13915 2.15930 0.00891 1.73487 -2.24986 -2.33427 -0.47542 1.72315 -2.70119 -0.31123 1.54762 0.01830 -1.92056 2.35385 1.93609 -0.00277 -2.01154 0.23150 -1.65797 1.86268 -0.02679 -2.23336 2.16035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.014330 0.001682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003574e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2150.0011427122 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) -0.0589413550 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.443708 0.000000 1.404721 2.300484 0.000000 1.431242 2.298049 2.319779 0.000000 1.439226 2.392427 2.317523 2.376744 0.000000 5.081011 5.382535 3.746055 5.683436 5.980387 0.000000 2.795274 3.826257 2.792995 1.827859 3.685384 5.214044 0.000000 3.677837 3.892243 3.846297 5.002970 2.784416 6.422592 6.181593 0.000000 2.771838 3.166214 3.101408 4.049495 1.803199 6.109375 5.261588 0.981495 0.000000 4.142871 5.492929 3.440730 4.041277 4.342519 4.891806 2.927040 6.028592 5.320018 0.000000 3.633240 5.038423 3.093080 3.731438 3.546225 5.169957 3.081698 5.155683 4.449390 1.027894 0.000000 3.719046 3.707702 3.689913 5.130405 3.177937 5.855784 6.272651 0.965848 1.538645 6.213510 5.440732 0.000000 3.731583 5.012715 3.124528 3.374801 4.217085 4.738747 1.992753 6.226401 5.430799 1.027436 1.670738 6.353485 0.000000 5.095478 5.600285 3.755358 5.489538 6.009451 0.994857 4.718048 6.785020 6.367514 4.243189 4.687134 6.333921 4.061194 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4.368976 5.564220 3.663905 3.602639 3.910420 3.375574 3.616978 4.505338 4.471950 5.198163 5.640505 5.640668 2.780567 2.876714 3.252012 0.000000 4.181272 4.832483 3.181152 5.341265 4.053899 3.859659 5.567228 3.325671 3.327119 4.372696 3.881462 3.039018 4.784670 4.156784 4.931629 5.709443 5.575095 3.045788 2.915347 3.706894 0.982340 0.000000 4.884584 5.716868 4.150849 5.978819 4.313799 5.281325 6.223826 3.298690 3.428112 4.587359 3.909470 3.392358 5.230894 5.438042 6.163480 6.385286 6.463224 1.833669 2.111935 2.338572 0.980946 1.546235 0.000000 3.427897 4.764202 3.156429 3.933377 2.770666 5.745467 3.987141 3.906131 3.282739 2.561512 1.544775 4.367640 3.106521 5.502297 6.317424 4.247345 4.717877 3.800889 3.604263 3.616798 2.802172 3.346306 2.982849 0.000000 2.619184 3.926231 2.674795 3.211258 1.805540 5.808283 3.666300 3.354727 2.577937 3.054629 2.077235 3.849170 3.311505 5.650853 6.535468 4.138634 4.590840 3.934336 3.494189 3.818817 3.198804 3.492873 3.346939 0.981038 0.000000 3.577447 4.782365 3.004672 4.341051 3.034668 5.141503 4.411378 3.552042 3.095676 2.823945 1.959963 3.870284 3.425100 5.002452 5.813041 4.605242 4.893941 3.188746 3.063545 3.207177 1.818781 2.405985 2.069959 0.984114 1.543918 0.000000 4.447394 4.555430 3.510910 5.736431 4.619688 3.559712 6.214005 3.528258 3.698977 5.701273 5.301316 2.786240 5.867354 4.235939 4.985162 6.437286 6.082617 4.095086 3.736016 4.934217 2.767227 1.791026 3.123980 4.839028 4.711612 4.001955 0.000000 5.266917 5.299486 4.425146 6.603770 5.287420 4.316973 7.148892 3.699843 4.100896 6.511445 6.064727 2.925636 6.751125 5.041294 5.714338 7.381615 7.043358 3.987527 3.720439 4.909291 3.179889 2.294125 3.303886 5.463646 5.367959 4.585228 0.965639 0.000000 3.946206 3.800427 3.227959 5.283360 4.198111 3.871088 6.001719 3.179823 3.298406 5.946864 5.500598 2.326985 5.976423 4.565363 5.378676 6.349832 5.988122 4.427086 3.862080 5.231777 3.397236 2.435703 3.698967 4.989387 4.666353 4.277604 0.988538 1.555914 0.000000 5.407229 5.349621 4.218078 6.296501 6.214585 1.689894 6.278138 6.043641 5.939556 6.154557 6.208398 5.286622 6.042703 2.683799 3.116989 6.234558 5.516657 6.727906 6.419970 7.493094 4.624894 3.842813 5.361356 6.417859 6.346739 5.698331 2.787606 3.340502 3.004543 0.000000 5.119599 4.832388 4.090897 5.980764 6.048085 2.200965 6.130860 6.007713 5.856015 6.456832 6.477448 5.215705 6.211810 3.127264 3.628624 6.188364 5.434082 7.085005 6.650615 7.844821 5.144798 4.303110 5.846268 6.659617 6.448109 6.022597 3.074613 3.665909 2.967620 0.979729 0.000000 5.016436 5.022438 3.849651 6.063046 5.635226 2.145149 6.201657 5.181521 5.159375 5.891258 5.799093 4.422652 5.889408 3.052667 3.638993 6.242455 5.644252 5.786447 5.483835 6.578103 3.841865 2.991268 4.498502 5.803981 5.731835 5.024132 1.819165 2.384538 2.163297 0.980136 1.541409 0.000000 5.067692 6.105528 3.813406 5.514886 5.378625 3.262527 4.666092 6.048709 5.651638 2.547576 2.878522 5.926928 3.073215 2.749109 3.208430 4.250721 4.111690 5.536094 5.611109 5.809478 2.827582 3.169449 3.737375 3.666462 4.242386 3.146007 4.368971 5.061433 4.957809 4.481393 5.103161 4.233606 0.000000 4.914068 5.785845 3.563132 5.369587 5.460720 2.316453 4.533677 6.163926 5.757494 3.015615 3.407652 5.907259 3.241667 1.766029 2.283379 4.109628 3.747588 5.990988 5.955120 6.374715 3.218798 3.266085 4.191211 4.217822 4.616850 3.680194 4.077057 4.836123 4.605853 3.674235 4.275193 3.582315 0.985348 0.000000 4.795067 5.804379 3.574977 5.462329 4.918171 3.446113 4.922872 5.235821 4.934673 2.867464 2.845571 5.125285 3.473675 3.194047 3.779317 4.687195 4.597489 4.584587 4.685456 4.908337 1.860805 2.278280 2.771402 3.202160 3.773860 2.487197 3.669036 4.295293 4.313689 4.336436 4.965769 3.884656 0.977612 1.566918 0.000000 4.184526 4.549405 3.386619 3.942443 5.474530 3.179273 3.037993 7.172970 6.475603 4.313867 4.791666 6.846755 3.533250 2.723124 3.216948 2.741025 1.761607 8.291260 7.841166 8.660551 5.934677 5.617429 6.825697 5.773059 5.597863 5.685186 5.643020 6.585416 5.512381 4.367293 4.166010 4.748872 4.427681 3.706025 4.895480 0.000000 5.095547 5.383101 4.350373 4.732443 6.406601 3.671277 3.707650 8.129325 7.435587 5.002969 5.587930 7.781358 4.199807 3.166802 3.401137 3.293097 2.332583 9.224753 8.793155 9.596320 6.804780 6.495690 7.718093 6.663342 6.520089 6.590675 6.467439 7.390090 6.353249 4.885923 4.672798 5.403726 5.073384 4.320105 5.641798 0.965639 0.000000 4.387964 4.817344 3.319797 4.414162 5.569017 2.257642 3.536724 6.956040 6.348060 4.124317 4.615870 6.576276 3.536321 1.737182 2.268316 3.166781 2.248649 7.829907 7.459722 8.252425 5.330532 5.004720 6.262735 5.571936 5.512207 5.335098 5.038765 5.956022 5.051818 3.616671 3.593175 4.019857 3.707229 2.883752 4.189449 0.987912 1.558903 0.000000 3.639064 2.868226 3.438162 4.905427 4.093713 4.751714 6.000630 3.473085 3.444950 6.732101 6.271203 2.647695 6.531628 5.427177 6.267854 6.532204 6.150017 5.569015 4.788736 6.279186 4.871728 3.984216 5.131309 5.769691 5.179158 5.287934 2.731749 3.154188 1.747995 3.849477 3.343678 3.329127 6.223161 5.782058 5.695932 5.589209 6.389343 5.402051 0.000000 2.768700 1.912942 2.831790 4.010232 3.292909 4.888236 5.245100 3.242171 2.966315 6.225799 5.736006 2.619374 5.953555 5.416894 6.314489 5.864248 5.564384 5.557813 4.713557 6.151936 4.841228 4.061499 5.121828 5.253135 4.561547 4.916336 3.187947 3.760562 2.252821 4.297129 3.779883 3.817849 6.080341 5.688324 5.599735 5.198347 6.035975 5.146378 0.970622 0.000000 3.960461 3.123379 3.600810 5.074033 4.689230 4.289096 5.999391 4.393943 4.286385 6.878720 6.554909 3.571648 6.588832 5.018407 5.793661 6.453514 5.938315 6.343372 5.618945 7.069454 5.293767 4.378848 5.693017 6.268016 5.721594 5.778438 3.002606 3.498675 2.132319 3.309208 2.626058 3.018646 6.244379 5.665260 5.838443 5.119518 5.833393 4.932656 0.980816 1.536177 0.000000 4.820424 4.061549 4.233629 5.594267 5.885272 3.679888 6.116805 6.067829 5.840805 7.184587 7.118448 5.277198 6.750905 4.419306 5.000967 6.385522 5.648449 7.777585 7.145942 8.499662 6.200380 5.322759 6.805717 7.207991 6.759752 6.733416 4.000459 4.579990 3.430863 2.785885 1.814593 3.078734 6.383297 5.591127 6.229397 4.365205 4.840730 4.188333 2.798361 3.113882 1.828207 0.000000 4.284762 3.532021 3.806203 4.865436 5.495645 3.722723 5.356249 6.128284 5.748218 6.737010 6.714262 5.443584 6.190783 4.277359 4.905186 5.652074 4.912320 7.948706 7.280749 8.589207 6.283881 5.485155 6.934852 6.917026 6.423983 6.561622 4.415231 5.123357 3.817481 3.265624 2.356365 3.573422 6.247117 5.460627 6.181142 3.656020 4.128523 3.670560 3.070284 3.073819 2.204696 0.989006 0.000000 5.650217 4.755950 5.158743 6.359938 6.726023 4.439015 6.912780 6.844985 6.658780 8.111988 8.066397 6.027004 7.641755 5.187703 5.668591 7.183372 6.413531 8.626446 7.980493 9.370730 7.129412 6.233167 7.712804 8.159776 7.686626 7.691498 4.814969 5.292962 4.230590 3.456166 2.491015 3.842036 7.293162 6.470605 7.160884 5.029902 5.377088 4.913317 3.440319 3.811984 2.469121 0.964924 1.565206 0.000000 3.540705 2.933173 3.370154 3.639399 4.938285 4.291722 4.066434 6.345673 5.725052 6.053253 6.091196 5.882054 5.314388 4.480101 5.159420 4.443206 3.769291 8.268906 7.563054 8.748662 6.554317 5.932105 7.237961 6.475715 5.915129 6.361173 5.319497 6.162353 4.727196 4.452932 3.722315 4.702265 6.205655 5.504444 6.272822 2.797584 3.275519 3.258536 3.937809 3.492205 3.363904 2.717159 1.736012 3.199925 0.000000 3.511087 3.305637 3.081842 3.474891 4.932512 3.713965 3.467341 6.496420 5.830272 5.324947 5.490828 6.080428 4.557250 3.728375 4.384227 3.677721 2.905082 8.154696 7.529924 8.599139 6.191630 5.660545 6.957934 6.073479 5.628118 5.968349 5.266585 6.170161 4.832511 4.229027 3.661227 4.532748 5.479816 4.762572 5.664374 1.816785 2.354845 2.340032 4.382444 3.941838 3.842827 3.127854 2.218947 3.723904 0.981414 0.000000 2.017080 2.692448 3.170663 2.556654 0.965113 6.886160 4.058469 3.223501 2.306878 4.995929 4.192458 3.735426 4.818194 6.898492 7.848833 4.915097 5.299423 5.163153 4.359748 5.128800 5.071483 4.976340 5.114204 3.394340 2.419747 3.815672 5.496540 6.116590 5.005837 7.101354 6.869900 6.537283 6.271008 6.375463 5.834011 6.122036 7.018325 6.326292 4.680259 3.823272 5.303585 6.531485 6.091010 7.314803 5.399441 5.478761 0.000000 2.697495 1.974713 2.793009 2.918528 4.061621 4.571452 3.721531 5.548626 4.887623 5.744093 5.634245 5.158472 5.051298 4.763820 5.556070 4.276787 3.779498 7.609135 6.852235 8.047970 6.119104 5.519310 6.719316 5.847597 5.195851 5.785338 5.002592 5.841055 4.333755 4.678632 3.997431 4.727357 6.093516 5.508057 6.049124 3.212810 3.864007 3.640903 3.440510 2.813040 3.084655 3.009313 2.142585 3.601326 0.969538 1.549567 4.473918 0.000000 4.407378 5.649523 3.411701 4.545342 4.687674 4.110162 3.500704 5.990091 5.391775 1.031707 1.616239 6.048133 1.670893 3.464227 4.033132 3.071886 3.233977 5.765289 5.723693 5.846757 3.365813 3.800455 4.165469 2.875933 3.436526 2.775819 5.108433 5.896475 5.481904 5.406216 5.823278 5.160639 1.523316 2.046131 1.980725 4.133856 4.818220 3.716244 6.459305 6.087983 6.547060 6.768857 6.428183 7.698685 5.981938 5.226083 5.466500 5.762555 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:-.0592,.2485,-2.0316;.5656,-.9514,-2.5357;.1614,.2954,-.6451;.6113,1.3426,-2.6656;-1.4758,.2709,-2.2852;1.877,-.2592,2.6385;1.2072,2.7028,-1.5999;-3.0027,-1.8093,-1.239;-2.4542,-1.0759,-1.5921;-.6101,3.4164,.5809;-1.3521,2.8859,.1069;-2.3724,-2.3833,-.785;.2522,3.3455,.0267;1.9673,.7313,2.6186;2.4876,.964,3.3984;1.5115,3.2486,-.8535;2.1611,2.6653,-.3952;-4.7282,-.9237,.7428;-4.1634,-1.2214,-.0065;-5.2899,-.2311,.3738;-2.3897,.1525,1.794;-1.8335,-.6438,1.6479;-3.3002,-.1568,1.6003;-2.5034,1.96,-.3442;-2.2045,1.4471,-1.1252;-2.4738,1.3034,.3882;-.9254,-2.1864,1.5878;-1.477,-2.8894,1.9539;-.6024,-2.5289,.7186;1.6564,-1.9344,2.6084;2.1377,-2.2909,1.8331;.7129,-2.0401,2.3651;-.4635,2.0128,2.7019;.3849,1.5117,2.6966;-1.1622,1.3593,2.5008;3.2093,1.431,.2984;4.1017,1.7361,.5059;2.8034,1.1758,1.1622;.1637,-3.1418,-.7281;.1747,-2.4356,-1.3939;1.0896,-3.1755,-.4064;2.7748,-2.9123,.2518;3.0483,-2.1659,-.3366;3.4552,-3.5912,.1662;3.2606,-.8007,-1.3878;3.2239,-.0059,-.8133;-1.6826,.3609,-3.2236;2.4182,-.806,-1.8677;-.4745,2.9006,1.464; 0.2295825 0.1993056 0.1836869 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= 1.18D-04 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= 607 606 606 606 607 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94457641020 -1471.94457641 1 1.467069788736e+03 -7.785176216556e+03 2.696203864731e+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= 790000000 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= 7.05D+01 9.47D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.97D+00 1.47D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.29D-02 1.35D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.04D-04 7.04D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.57D-07 2.10D-05. 90 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.73D-10 8.52D-07. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.46D-13 2.61D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.62D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 836 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.209 0.290 184.803 -1.144 -0.829 184.367 176.406 -0.299 171.982 -0.142 -1.112 173.003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28654.500S Fri Jul 19 07:30:42 2024 -24.64896 -24.64609 -24.63943 -19.16886 -19.13198 -19.13130 -19.13006 -19.12854 -19.12797 -19.12661 -19.12412 -19.12406 -19.12318 -19.12214 -19.12146 -19.12142 -19.11753 -19.11489 -6.85591 -1.19950 -1.15620 -1.15427 -1.07386 -1.03088 -1.02694 -1.02318 -1.02152 -1.01910 -1.01469 -1.01359 -1.01008 -1.00977 -1.00628 -1.00147 -1.00025 -0.99586 -0.99384 -0.57678 -0.57302 -0.55949 -0.54691 -0.54207 -0.54130 -0.54007 -0.53845 -0.53658 -0.53508 -0.53321 -0.53236 -0.53059 -0.52829 -0.52417 -0.52004 -0.51843 -0.50171 -0.49449 -0.44606 -0.44111 -0.43940 -0.43751 -0.42799 -0.42287 -0.41821 -0.41651 -0.41044 -0.40765 -0.40658 -0.39639 -0.39408 -0.39224 -0.38772 -0.38657 -0.38285 -0.38151 -0.37241 -0.36930 -0.35805 -0.33411 -0.33366 -0.33057 -0.32939 -0.32862 -0.32830 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49.89942 49.91019 49.92117 49.92330 49.92971 49.93275 49.93665 49.94467 49.94767 49.95208 49.95707 49.96458 49.98125 49.99851 66.84937 66.87466 66.89200 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 0.781575 -0.423421 -0.339661 -0.438039 -0.731990 0.455880 0.313989 -0.664089 0.386555 -0.749325 0.476960 0.302352 0.553515 -0.785701 0.332008 -0.724259 0.406392 -0.715356 0.387435 0.307084 -0.811914 0.390103 0.420568 -0.707080 0.373038 0.356075 -0.728914 0.320125 0.393951 -0.783039 0.403668 0.379882 -0.752191 0.411674 0.391347 -0.769289 0.335342 0.436499 -0.716678 0.312094 0.402904 -0.789025 0.424764 0.352975 -0.714644 0.403369 0.329933 0.304035 0.498522 -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 0.781575 -0.423421 -0.339661 -0.438039 -0.402057 0.024818 0.779672 0.002188 -0.003878 -0.020838 -0.001243 0.022033 -0.014839 0.000512 0.050831 0.002552 -0.001679 -0.011286 -0.007241 -0.00000 1.84674497e+00 -5.26667564e-01 1.22133392e+00 1.89209440e+02 2.90423274e-01 1.84803406e+02 -1.14406587e+00 -8.28550041e-01 1.84367113e+02 -9.1179 -5.5118 -0.0012 -0.0008 -0.0003 5.9894 35.8320 39.3102 40.4517 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 35.7727 38.9256 40.4493 43.2871 49.6601 51.0329 52.2812 58.7242 61.0070 63.9101 71.8069 75.8330 86.2070 87.3506 90.6891 92.7710 105.5142 117.3357 120.5832 127.8310 131.4636 143.2985 156.0605 159.6027 162.8434 177.1949 182.2007 183.8418 193.4663 200.4304 204.7640 209.9549 216.9492 226.9375 241.6744 242.9331 248.1214 252.0832 266.8397 281.9932 288.3195 294.0365 297.5295 305.0317 311.4096 318.3167 323.0157 333.9393 343.1540 360.5542 390.2342 395.3117 421.4048 427.7049 449.5151 461.3875 480.6314 486.8373 491.0827 499.9584 505.0935 516.6023 519.1327 538.8928 545.8586 547.1064 556.0579 578.2812 594.4342 601.9746 632.6276 646.2851 660.8167 662.7776 666.6571 682.3343 708.1294 717.1546 725.9594 734.7916 753.1213 767.1818 773.8816 834.1861 841.5348 860.1669 899.6385 921.3163 934.3971 943.5213 950.0844 964.7149 1007.2344 1039.5099 1146.8208 1330.4178 1599.3924 1608.4528 1610.7846 1617.8812 1621.2592 1632.3296 1633.5897 1643.1408 1644.7633 1656.1002 1657.6165 1660.6131 1669.4188 1725.0736 1777.4959 2463.3277 2522.4674 2735.5963 3173.6315 3294.7078 3309.9295 3319.8498 3387.9150 3388.7239 3406.2225 3411.4009 3462.6580 3469.1852 3480.7764 3483.4308 3485.9519 3500.6439 3505.5725 3524.4574 3575.0590 3669.9705 3719.2011 3741.5403 3820.0907 3825.0023 3825.0713 3826.4106 3830.6587 3833.7898 3837.5282 6.0370 6.4943 6.4991 6.9519 6.6792 7.1449 6.2115 7.1132 6.0059 6.6701 6.8800 7.5119 7.0369 8.3243 8.3083 7.3551 7.2967 6.0875 6.6251 6.4109 6.3871 6.5382 6.2506 6.0308 5.2691 4.5679 4.5961 5.8767 5.5042 6.0200 5.0187 4.6474 4.6531 6.0127 1.1789 4.3634 1.7809 3.7663 4.4268 5.3547 3.3116 3.4562 1.6152 2.3678 2.4224 1.2208 1.2007 4.6457 1.2378 7.2231 1.1237 1.9200 1.0701 1.0730 1.1002 1.1133 1.5330 2.2323 1.2266 1.5077 3.2945 1.8160 1.0926 1.0570 1.0911 1.0854 1.1162 1.0648 1.0500 1.0408 1.0426 1.0401 1.0507 1.0542 1.0602 1.0554 1.0673 1.3891 1.1350 1.0711 2.5560 1.0600 1.0616 1.0526 1.0385 1.0349 9.2769 2.5450 1.0361 1.0348 1.0935 1.0522 1.0385 7.5991 1.8584 1.1028 1.0773 1.0749 1.0756 1.0730 1.0726 1.0717 1.0691 1.0701 1.0715 1.0717 1.0714 1.0690 1.0681 1.0289 1.0477 1.1228 1.1191 1.0286 1.0682 1.0665 1.0661 1.0667 1.0659 1.0641 1.0640 1.0602 1.0639 1.0701 1.0625 1.0594 1.0678 1.0684 1.0612 1.0785 1.0681 1.0648 1.0671 1.0678 1.0657 1.0667 1.0663 1.0654 1.0668 1.0669 1.0658 0.0046 0.0058 0.0063 0.0077 0.0097 0.0110 0.0100 0.0145 0.0132 0.0161 0.0209 0.0255 0.0308 0.0374 0.0403 0.0373 0.0479 0.0494 0.0568 0.0617 0.0650 0.0791 0.0897 0.0905 0.0823 0.0845 0.0899 0.1170 0.1214 0.1425 0.1240 0.1207 0.1290 0.1824 0.0406 0.1517 0.0646 0.1410 0.1857 0.2509 0.1622 0.1761 0.0842 0.1298 0.1384 0.0729 0.0738 0.3052 0.0859 0.5532 0.1008 0.1768 0.1120 0.1157 0.1310 0.1396 0.2086 0.3117 0.1743 0.2220 0.4952 0.2855 0.1735 0.1809 0.1915 0.1914 0.2034 0.2098 0.2186 0.2222 0.2459 0.2560 0.2703 0.2729 0.2776 0.2895 0.3153 0.4209 0.3524 0.3407 0.8542 0.3676 0.3746 0.4316 0.4333 0.4512 4.4237 1.2728 0.5330 0.5428 0.5816 0.5769 0.6208 4.8381 1.4400 1.1501 1.6236 1.6384 1.6443 1.6548 1.6611 1.6825 1.6810 1.7023 1.7079 1.7318 1.7344 1.7368 1.7539 1.8040 1.9504 4.0143 4.1954 4.5354 6.3387 6.8207 6.8812 6.9267 7.2083 7.1995 7.2736 7.2697 7.5156 7.5881 7.5845 7.5742 7.6450 7.7137 7.6833 7.8931 8.0429 8.4501 8.6968 8.8071 9.1628 9.1952 9.1924 9.1907 9.2234 9.2392 9.2476 4.4824 0.6630 5.9219 0.3685 4.3455 1.6389 4.0115 3.7441 0.2713 3.7637 1.7601 0.9552 0.1063 5.5413 6.1226 2.0594 1.3156 10.1202 10.8591 13.5496 5.0277 11.6620 8.4368 19.7888 19.2216 9.0309 28.7005 22.0576 35.5707 18.2864 55.2324 42.9596 37.2179 58.5312 207.4942 33.4303 97.3080 105.1769 45.4270 12.6457 147.4250 5.0712 288.9106 146.9888 220.5101 91.1868 203.5236 97.5918 94.6676 11.0604 252.2917 28.6604 275.5268 13.0590 142.3758 91.3495 24.3786 0.0699 13.9401 116.9175 134.3656 1.8710 100.4255 71.9230 84.0673 18.2547 176.6776 50.2875 80.6285 49.1667 100.4240 61.2431 186.9608 112.0493 445.1183 287.3639 155.0500 31.8426 263.2985 631.5961 1.5877 273.7802 320.9890 1.7183 43.2300 173.5614 647.6984 268.6150 34.7191 439.2351 400.7653 449.2762 66.2893 870.3800 248.2811 544.1119 216.6804 233.2832 184.3836 44.5159 120.6859 112.7086 105.3044 125.6475 113.8065 10.0240 276.1823 112.2005 29.2315 14.3403 207.4184 3182.0390 3755.6581 1281.3064 1805.4756 1381.3020 1495.8117 1605.3243 1758.3134 630.1302 305.8712 1496.4221 304.8318 1218.7521 239.0441 2051.0879 1410.4951 689.7758 86.7334 1065.0198 413.6887 532.0199 370.2985 530.8346 98.9694 174.3982 133.7559 126.0415 147.4547 126.7039 96.2846 0.04 -0.02 0.08 0.02 -0.04 0.10 0.02 -0.01 0.08 0.08 -0.04 0.07 0.05 0.02 0.05 -0.00 -0.01 -0.14 -0.08 0.08 -0.00 0.01 0.04 -0.00 0.03 0.03 -0.00 -0.08 0.00 0.03 -0.07 -0.02 0.04 -0.02 0.08 0.08 -0.09 0.04 0.02 0.01 -0.01 -0.18 0.02 0.01 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF12/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/ CONF12 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 2150.0011427122 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) -0.0589413550 PCM SMD-Coulomb. 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6.459305 6.087983 6.547060 6.768857 6.428183 7.698685 5.981938 5.226083 5.466500 5.762555 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:-.0592,.2485,-2.0316;.5656,-.9514,-2.5357;.1614,.2954,-.6451;.6113,1.3426,-2.6656;-1.4758,.2709,-2.2852;1.877,-.2592,2.6385;1.2072,2.7028,-1.5999;-3.0027,-1.8093,-1.239;-2.4542,-1.0759,-1.5921;-.6101,3.4164,.5809;-1.3521,2.8859,.1069;-2.3724,-2.3833,-.785;.2522,3.3455,.0267;1.9673,.7313,2.6186;2.4876,.964,3.3984;1.5115,3.2486,-.8535;2.1611,2.6653,-.3952;-4.7282,-.9237,.7428;-4.1634,-1.2214,-.0065;-5.2899,-.2311,.3738;-2.3897,.1525,1.794;-1.8335,-.6438,1.6479;-3.3002,-.1568,1.6003;-2.5034,1.96,-.3442;-2.2045,1.4471,-1.1252;-2.4738,1.3034,.3882;-.9254,-2.1864,1.5878;-1.477,-2.8894,1.9539;-.6024,-2.5289,.7186;1.6564,-1.9344,2.6084;2.1377,-2.2909,1.8331;.7129,-2.0401,2.3651;-.4635,2.0128,2.7019;.3849,1.5117,2.6966;-1.1622,1.3593,2.5008;3.2093,1.431,.2984;4.1017,1.7361,.5059;2.8034,1.1758,1.1622;.1637,-3.1418,-.7281;.1747,-2.4356,-1.3939;1.0896,-3.1755,-.4064;2.7748,-2.9123,.2518;3.0483,-2.1659,-.3366;3.4552,-3.5912,.1662;3.2606,-.8007,-1.3878;3.2239,-.0059,-.8133;-1.6826,.3609,-3.2236;2.4182,-.806,-1.8677;-.4745,2.9006,1.464; 0.2295825 0.1993056 0.1836869 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= 1.18D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94457641029 -1471.94457641 1 1.467069793452e+03 -7.785176221538e+03 2.696203864998e+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. PT305.500S Fri Jul 19 07:31:03 2024 -24.64896 -24.64609 -24.63943 -19.16886 -19.13198 -19.13130 -19.13006 -19.12854 -19.12797 -19.12661 -19.12412 -19.12406 -19.12318 -19.12215 -19.12146 -19.12142 -19.11753 -19.11489 -6.85591 -1.19950 -1.15620 -1.15427 -1.07386 -1.03088 -1.02694 -1.02318 -1.02152 -1.01910 -1.01469 -1.01359 -1.01008 -1.00977 -1.00628 -1.00147 -1.00025 -0.99586 -0.99384 -0.57678 -0.57302 -0.55949 -0.54691 -0.54207 -0.54130 -0.54007 -0.53845 -0.53658 -0.53508 -0.53321 -0.53236 -0.53059 -0.52829 -0.52417 -0.52004 -0.51843 -0.50171 -0.49449 -0.44606 -0.44111 -0.43940 -0.43751 -0.42799 -0.42287 -0.41821 -0.41651 -0.41044 -0.40765 -0.40658 -0.39639 -0.39408 -0.39224 -0.38772 -0.38657 -0.38285 -0.38151 -0.37241 -0.36930 -0.35805 -0.33411 -0.33366 -0.33057 -0.32939 -0.32862 -0.32830 -0.32683 -0.32597 -0.32335 -0.32210 -0.32099 -0.31921 -0.31773 -0.31569 -0.00791 0.01519 0.01940 0.02509 0.04793 0.05475 0.05671 0.06282 0.06604 0.08385 0.09296 0.09827 0.10508 0.10678 0.10767 0.10913 0.11386 0.12424 0.12626 0.13209 0.13791 0.14470 0.14602 0.15101 0.15217 0.15446 0.15809 0.16459 0.16696 0.16803 0.17501 0.18033 0.18077 0.18500 0.19146 0.19293 0.19817 0.20033 0.20264 0.20496 0.20753 0.20924 0.21549 0.21863 0.22279 0.22443 0.22759 0.23116 0.23597 0.24058 0.24351 0.24583 0.25040 0.25229 0.25782 0.25902 0.26135 0.26512 0.26877 0.27188 0.27310 0.27651 0.28039 0.28139 0.28514 0.28788 0.29082 0.29298 0.29447 0.29872 0.30257 0.30326 0.30592 0.31032 0.31499 0.31686 0.32126 0.32421 0.32970 0.33294 0.33961 0.34485 0.34938 0.36063 0.36657 0.38367 0.38598 0.39158 0.39762 0.40134 0.41639 0.42811 0.43305 0.44045 0.44548 0.45082 0.46131 0.46681 0.47309 0.48901 0.49297 0.49781 0.50665 0.50781 0.51159 0.51840 0.52576 0.53052 0.53932 0.54198 0.54649 0.55627 0.56326 0.56961 0.57181 0.57357 0.58647 0.58788 0.59081 0.59905 0.60846 0.61262 0.62244 0.62652 0.62889 0.63581 0.64860 0.65259 0.65926 0.66208 0.66821 0.67117 0.68044 0.68374 0.68798 0.68923 0.69595 0.69843 0.70482 0.71466 0.72046 0.72135 0.75181 0.79769 0.94782 0.96115 0.96424 0.97405 0.97961 0.98019 0.98847 0.99482 0.99937 1.00559 1.01445 1.01669 1.02082 1.02451 1.02771 1.03293 1.03541 1.03696 1.04324 1.05124 1.06023 1.06697 1.07003 1.07868 1.08529 1.09023 1.09586 1.10214 1.10641 1.10979 1.12226 1.12504 1.12571 1.13352 1.13623 1.14048 1.14283 1.15258 1.15805 1.16172 1.16696 1.17908 1.18732 1.19956 1.20525 1.21161 1.21576 1.22767 1.23642 1.26033 1.26673 1.27503 1.27963 1.28760 1.28958 1.29249 1.29578 1.30361 1.30884 1.31734 1.32489 1.32956 1.33790 1.34716 1.35851 1.36211 1.37141 1.37618 1.37814 1.37897 1.39275 1.40065 1.40351 1.41583 1.42000 1.42401 1.42831 1.44626 1.44897 1.45331 1.46542 1.47043 1.47138 1.48026 1.48697 1.49831 1.50777 1.51450 1.52287 1.52975 1.53715 1.54146 1.54517 1.55486 1.56770 1.56894 1.57465 1.58206 1.59372 1.61144 1.61620 1.61702 1.62720 1.62968 1.64156 1.64858 1.65401 1.65712 1.66114 1.67233 1.69174 1.70637 1.71001 1.71821 1.73416 1.74237 1.74489 1.74910 1.76006 1.76295 1.77544 1.78572 1.79054 1.79667 1.81479 1.81919 1.82969 1.83547 1.84806 1.85604 1.86577 1.87380 1.88240 1.99801 2.02672 2.03412 2.03861 2.04383 2.05177 2.05856 2.08559 2.12060 2.17552 2.20472 2.21631 2.23235 2.24709 2.25821 2.26386 2.28038 2.28435 2.29481 2.30503 2.31188 2.33286 2.34634 2.35088 2.36267 2.37521 2.37818 2.39003 2.40747 2.41546 2.44284 2.46267 2.47123 2.48799 2.50523 2.50703 2.53330 2.57299 2.58853 2.61941 2.62507 2.64432 2.65976 2.69358 2.69997 2.71330 2.71718 2.71992 2.73893 2.74278 2.74889 2.76091 2.76502 2.77175 2.78123 2.79589 2.79975 2.80377 2.81379 2.83317 2.84433 2.86828 2.87700 2.88128 2.89620 2.90980 2.97565 3.07153 3.07486 3.08313 3.09070 3.09613 3.10123 3.10631 3.10878 3.10998 3.11618 3.11826 3.12192 3.12699 3.12800 3.13531 3.14069 3.14576 3.15084 3.15124 3.15345 3.16075 3.16653 3.17029 3.17401 3.18463 3.18620 3.19337 3.19683 3.23303 3.28073 3.29517 3.30608 3.31062 3.31080 3.31831 3.33143 3.33635 3.34075 3.34199 3.35544 3.36142 3.36977 3.37344 3.37844 3.51346 3.53622 3.66618 3.68342 3.68406 3.70149 3.71059 3.71879 3.72763 3.73978 3.74719 3.74982 3.75967 3.76749 3.78208 3.78631 3.80759 3.82640 3.83237 3.85943 3.86366 3.88760 3.89779 3.90145 3.90652 3.91371 3.92404 3.93273 3.93500 3.93881 3.94571 3.94819 3.95321 3.95537 3.96127 3.97003 3.97372 3.97812 3.98397 4.01550 4.10143 4.21978 4.24070 4.36935 4.65246 4.70261 4.99152 5.00444 5.01469 5.02682 5.03177 5.04132 5.04663 5.05313 5.07209 5.07475 5.09647 5.10085 5.14100 5.15117 5.20842 5.34830 5.37956 5.41060 5.41801 5.43192 5.43801 5.44667 5.45881 5.46140 5.47454 5.49338 5.50319 5.53114 5.54007 5.58163 5.66645 5.66785 5.67406 5.67863 5.68625 5.68943 5.69837 5.70328 5.71373 5.72231 5.73532 5.75028 5.75726 5.76484 5.78604 6.40360 6.41870 6.42576 6.47947 6.54709 6.57213 6.58821 6.66076 6.67120 14.57716 49.88001 49.89942 49.91019 49.92117 49.92330 49.92971 49.93275 49.93665 49.94467 49.94767 49.95208 49.95707 49.96458 49.98125 49.99851 66.84937 66.87467 66.89200 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 0.781575 -0.423420 -0.339661 -0.438039 -0.731990 0.455881 0.313989 -0.664089 0.386555 -0.749324 0.476960 0.302352 0.553515 -0.785701 0.332008 -0.724260 0.406392 -0.715358 0.387435 0.307084 -0.811914 0.390103 0.420568 -0.707080 0.373039 0.356075 -0.728914 0.320124 0.393951 -0.783041 0.403669 0.379883 -0.752192 0.411674 0.391348 -0.769288 0.335342 0.436498 -0.716678 0.312095 0.402904 -0.789023 0.424763 0.352974 -0.714645 0.403369 0.329933 0.304035 0.498521 -0.00000 4.6940 -1.3387 3.1043 5.7846 -112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275 13.7527 -7.5144 -6.2383 -1.7692 21.9551 -1.9275 128.3049 -92.9387 -21.4353 57.4072 39.0034 36.4253 1.7425 17.6940 24.8022 47.7485 -3322.7639 -3060.5010 -2248.0788 -191.5007 306.1539 -135.4671 -85.2155 212.9310 4.2461 -997.9234 -997.5008 -948.2256 61.9606 -16.2436 81.0058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9445764 RMSD=6.613e-09 Dipole=-0.988309,1.451081,1.448138 Quadrupole=-0.5550112,0.1852813,0.3697299,-5.6338611,-13.3740109,11.7480565 PG=C01 [X(B1F3H30O15)] 0 -0.3834318252 -0.1526612527 -1.935368327 0 -0.288031424 1.203497164 -2.4211929707 0 -0.3597572087 -0.106664416 -0.5316006862 0 -1.6501430449 -0.6469491174 -2.3821059672 0 0.7040061172 -0.9734470548 -2.3992221038 0 -0.887052927 1.2301831309 2.9278389036 0 -2.7283070192 -1.4533333323 -1.1458304074 0 3.2894341105 -0.1728872392 -1.7452802061 0 2.3723308609 -0.4498320061 -1.9587169543 0 -1.3100212277 -3.1433391824 0.7776845486 0 -0.488382997 -3.118563188 0.1605431265 0 3.1823848377 0.6444363926 -1.2419068222 0 -2.0560450856 -2.5754202513 0.357515861 0 -1.5261139075 0.4703541818 2.9910934743 0 -1.9494857623 0.5536934071 3.8552582095 0 -3.1610628635 -1.7492710642 -0.3255679994 0 -3.277711092 -0.9133754772 0.1843461214 0 4.5031672618 -1.9454397335 0.0081285307 0 4.0937583439 -1.355794698 -0.6655708197 0 4.5016331713 -2.8233255418 -0.3927745464 0 2.1794145676 -1.522038842 1.4752547511 0 2.1596242369 -0.5466630492 1.3601837423 0 3.0573606004 -1.7832872151 1.1242339033 0 0.8917519916 -3.0043725802 -0.5239407064 0 0.8137825403 -2.3893790034 -1.2842954744 0 1.3615833098 -2.4712103724 0.1568505688 0 2.2945300887 1.2390414902 1.3312804743 0 3.1990445079 1.4887760629 1.5591928626 0 2.0857942831 1.7306969664 0.4994678742 0 0.2380259031 2.4781698098 2.7476476578 0 -0.0749011395 3.0689958706 2.0314985899 0 1.0186811817 2.0325862088 2.3568812204 0 -0.281354525 -1.9727924431 2.7930776389 0 -0.6813191527 -1.0766571975 2.8818461661 0 0.6202697272 -1.8306268974 2.4429509941 0 -3.3068764044 0.677032633 0.9413200798 0 -4.1655058955 0.9309804345 1.302878008 0 -2.6924400666 0.628056537 1.7133554898 0 1.5784577994 2.7148404403 -0.8531441341 0 1.058614716 2.1622583327 -1.4585560584 0 0.9041861527 3.2623566396 -0.3975298987 0 -0.4955672879 3.9904952711 0.5259668892 0 -1.2371428822 3.5527214978 0.0396005725 0 -0.6722263149 4.9386882998 0.4976766273 0 -2.357231942 2.586673942 -0.8691836072 0 -2.6849038425 1.8967705531 -0.2528734919 0 0.6650604743 -1.1372447611 -3.3495356261 0 -1.754134471 2.1237012421 -1.4707932954 0 -0.98080569 -2.6695674514 1.6330074198 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:-.3834,-.1527,-1.9354;-.288,1.2035,-2.4212;-.3598,-.1067,-.5316;-1.6501,-.6469,-2.3821;.704,-.9734,-2.3992;-.8871,1.2302,2.9278;-2.7283,-1.4533,-1.1458;3.2894,-.1729,-1.7453;2.3723,-.4498,-1.9587;-1.31,-3.1433,.7777;-.4884,-3.1186,.1605;3.1824,.6444,-1.2419;-2.056,-2.5754,.3575;-1.5261,.4704,2.9911;-1.9495,.5537,3.8553;-3.1611,-1.7493,-.3256;-3.2777,-.9134,.1843;4.5032,-1.9454,.0081;4.0938,-1.3558,-.6656;4.5016,-2.8233,-.3928;2.1794,-1.522,1.4753;2.1596,-.5467,1.3602;3.0574,-1.7833,1.1242;.8918,-3.0044,-.5239;.8138,-2.3894,-1.2843;1.3616,-2.4712,.1569;2.2945,1.239,1.3313;3.199,1.4888,1.5592;2.0858,1.7307,.4995;.238,2.4782,2.7476;-.0749,3.069,2.0315;1.0187,2.0326,2.3569;-.2814,-1.9728,2.7931;-.6813,-1.0767,2.8818;.6203,-1.8306,2.443;-3.3069,.677,.9413;-4.1655,.931,1.3029;-2.6924,.6281,1.7134;1.5785,2.7148,-.8531;1.0586,2.1623,-1.4586;.9042,3.2624,-.3975;-.4956,3.9905,.526;-1.2371,3.5527,.0396;-.6722,4.9387,.4977;-2.3572,2.5867,-.8692;-2.6849,1.8968,-.2529;.6651,-1.1372,-3.3495;-1.7541,2.1237,-1.4708;-.9808,-2.6696,1.633; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF12/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/ CONF12 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 2150.0011427122 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) -0.0589413550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443708 0.000000 1.404721 2.300484 0.000000 1.431242 2.298049 2.319779 0.000000 1.439226 2.392427 2.317523 2.376744 0.000000 5.081011 5.382535 3.746055 5.683436 5.980387 0.000000 2.795274 3.826257 2.792995 1.827859 3.685384 5.214044 0.000000 3.677837 3.892243 3.846297 5.002970 2.784416 6.422592 6.181593 0.000000 2.771838 3.166214 3.101408 4.049495 1.803199 6.109375 5.261588 0.981495 0.000000 4.142871 5.492929 3.440730 4.041277 4.342519 4.891806 2.927040 6.028592 5.320018 0.000000 3.633240 5.038423 3.093080 3.731438 3.546225 5.169957 3.081698 5.155683 4.449390 1.027894 0.000000 3.719046 3.707702 3.689913 5.130405 3.177937 5.855784 6.272651 0.965848 1.538645 6.213510 5.440732 0.000000 3.731583 5.012715 3.124528 3.374801 4.217085 4.738747 1.992753 6.226401 5.430799 1.027436 1.670738 6.353485 0.000000 5.095478 5.600285 3.755358 5.489538 6.009451 0.994857 4.718048 6.785020 6.367514 4.243189 4.687134 6.333921 4.061194 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6.459305 6.087983 6.547060 6.768857 6.428183 7.698685 5.981938 5.226083 5.466500 5.762555 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:-.0592,.2485,-2.0316;.5656,-.9514,-2.5357;.1614,.2954,-.6451;.6113,1.3426,-2.6656;-1.4758,.2709,-2.2852;1.877,-.2592,2.6385;1.2072,2.7028,-1.5999;-3.0027,-1.8093,-1.239;-2.4542,-1.0759,-1.5921;-.6101,3.4164,.5809;-1.3521,2.8859,.1069;-2.3724,-2.3833,-.785;.2522,3.3455,.0267;1.9673,.7313,2.6186;2.4876,.964,3.3984;1.5115,3.2486,-.8535;2.1611,2.6653,-.3952;-4.7282,-.9237,.7428;-4.1634,-1.2214,-.0065;-5.2899,-.2311,.3738;-2.3897,.1525,1.794;-1.8335,-.6438,1.6479;-3.3002,-.1568,1.6003;-2.5034,1.96,-.3442;-2.2045,1.4471,-1.1252;-2.4738,1.3034,.3882;-.9254,-2.1864,1.5878;-1.477,-2.8894,1.9539;-.6024,-2.5289,.7186;1.6564,-1.9344,2.6084;2.1377,-2.2909,1.8331;.7129,-2.0401,2.3651;-.4635,2.0128,2.7019;.3849,1.5117,2.6966;-1.1622,1.3593,2.5008;3.2093,1.431,.2984;4.1017,1.7361,.5059;2.8034,1.1758,1.1622;.1637,-3.1418,-.7281;.1747,-2.4356,-1.3939;1.0896,-3.1755,-.4064;2.7748,-2.9123,.2518;3.0483,-2.1659,-.3366;3.4552,-3.5912,.1662;3.2606,-.8007,-1.3878;3.2239,-.0059,-.8133;-1.6826,.3609,-3.2236;2.4182,-.806,-1.8677;-.4745,2.9006,1.464; 0.2295825 0.1993056 0.1836869 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= 1.18D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94457641029 -1471.94457641 1 1.467069793452e+03 -7.785176221538e+03 2.696203864998e+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. PT32129.500S Fri Jul 19 08:06:51 2024 -24.64896 -24.64609 -24.63943 -19.16886 -19.13198 -19.13130 -19.13006 -19.12854 -19.12797 -19.12661 -19.12412 -19.12406 -19.12318 -19.12215 -19.12146 -19.12142 -19.11753 -19.11489 -6.85591 -1.19950 -1.15620 -1.15427 -1.07386 -1.03088 -1.02694 -1.02318 -1.02152 -1.01910 -1.01469 -1.01359 -1.01008 -1.00977 -1.00628 -1.00147 -1.00025 -0.99586 -0.99384 -0.57678 -0.57302 -0.55949 -0.54691 -0.54207 -0.54130 -0.54007 -0.53845 -0.53658 -0.53508 -0.53321 -0.53236 -0.53059 -0.52829 -0.52417 -0.52004 -0.51843 -0.50171 -0.49449 -0.44606 -0.44111 -0.43940 -0.43751 -0.42799 -0.42287 -0.41821 -0.41651 -0.41044 -0.40765 -0.40658 -0.39639 -0.39408 -0.39224 -0.38772 -0.38657 -0.38285 -0.38151 -0.37241 -0.36930 -0.35805 -0.33411 -0.33366 -0.33057 -0.32939 -0.32862 -0.32830 -0.32683 -0.32597 -0.32335 -0.32210 -0.32099 -0.31921 -0.31773 -0.31569 -0.00791 0.01519 0.01940 0.02509 0.04793 0.05475 0.05671 0.06282 0.06604 0.08385 0.09296 0.09827 0.10508 0.10678 0.10767 0.10913 0.11386 0.12424 0.12626 0.13209 0.13791 0.14470 0.14602 0.15101 0.15217 0.15446 0.15809 0.16459 0.16696 0.16803 0.17501 0.18033 0.18077 0.18500 0.19146 0.19293 0.19817 0.20033 0.20264 0.20496 0.20753 0.20924 0.21549 0.21863 0.22279 0.22443 0.22759 0.23116 0.23597 0.24058 0.24351 0.24583 0.25040 0.25229 0.25782 0.25902 0.26135 0.26512 0.26877 0.27188 0.27310 0.27651 0.28039 0.28139 0.28514 0.28788 0.29082 0.29298 0.29447 0.29872 0.30257 0.30326 0.30592 0.31032 0.31499 0.31686 0.32126 0.32421 0.32970 0.33294 0.33961 0.34485 0.34938 0.36063 0.36657 0.38367 0.38598 0.39158 0.39762 0.40134 0.41639 0.42811 0.43305 0.44045 0.44548 0.45082 0.46131 0.46681 0.47309 0.48901 0.49297 0.49781 0.50665 0.50781 0.51159 0.51840 0.52576 0.53052 0.53932 0.54198 0.54649 0.55627 0.56326 0.56961 0.57181 0.57357 0.58647 0.58788 0.59081 0.59905 0.60846 0.61262 0.62244 0.62652 0.62889 0.63581 0.64860 0.65259 0.65926 0.66208 0.66821 0.67117 0.68044 0.68374 0.68798 0.68923 0.69595 0.69843 0.70482 0.71466 0.72046 0.72135 0.75181 0.79769 0.94782 0.96115 0.96424 0.97405 0.97961 0.98019 0.98847 0.99482 0.99937 1.00559 1.01445 1.01669 1.02082 1.02451 1.02771 1.03293 1.03541 1.03696 1.04324 1.05124 1.06023 1.06697 1.07003 1.07868 1.08529 1.09023 1.09586 1.10214 1.10641 1.10979 1.12226 1.12504 1.12571 1.13352 1.13623 1.14048 1.14283 1.15258 1.15805 1.16172 1.16696 1.17908 1.18732 1.19956 1.20525 1.21161 1.21576 1.22767 1.23642 1.26033 1.26673 1.27503 1.27963 1.28760 1.28958 1.29249 1.29578 1.30361 1.30884 1.31734 1.32489 1.32956 1.33790 1.34716 1.35851 1.36211 1.37141 1.37618 1.37814 1.37897 1.39275 1.40065 1.40351 1.41583 1.42000 1.42401 1.42831 1.44626 1.44897 1.45331 1.46542 1.47043 1.47138 1.48026 1.48697 1.49831 1.50777 1.51450 1.52287 1.52975 1.53715 1.54146 1.54517 1.55486 1.56770 1.56894 1.57465 1.58206 1.59372 1.61144 1.61620 1.61702 1.62720 1.62968 1.64156 1.64858 1.65401 1.65712 1.66114 1.67233 1.69174 1.70637 1.71001 1.71821 1.73416 1.74237 1.74489 1.74910 1.76006 1.76295 1.77544 1.78572 1.79054 1.79667 1.81479 1.81919 1.82969 1.83547 1.84806 1.85604 1.86577 1.87380 1.88240 1.99801 2.02672 2.03412 2.03861 2.04383 2.05177 2.05856 2.08559 2.12060 2.17552 2.20472 2.21631 2.23235 2.24709 2.25821 2.26386 2.28038 2.28435 2.29481 2.30503 2.31188 2.33286 2.34634 2.35088 2.36267 2.37521 2.37818 2.39003 2.40747 2.41546 2.44284 2.46267 2.47123 2.48799 2.50523 2.50703 2.53330 2.57299 2.58853 2.61941 2.62507 2.64432 2.65976 2.69358 2.69997 2.71330 2.71718 2.71992 2.73893 2.74278 2.74889 2.76091 2.76502 2.77175 2.78123 2.79589 2.79975 2.80377 2.81379 2.83317 2.84433 2.86828 2.87700 2.88128 2.89620 2.90980 2.97565 3.07153 3.07486 3.08313 3.09070 3.09613 3.10123 3.10631 3.10878 3.10998 3.11618 3.11826 3.12192 3.12699 3.12800 3.13531 3.14069 3.14576 3.15084 3.15124 3.15345 3.16075 3.16653 3.17029 3.17401 3.18463 3.18620 3.19337 3.19683 3.23303 3.28073 3.29517 3.30608 3.31062 3.31080 3.31831 3.33143 3.33635 3.34075 3.34199 3.35544 3.36142 3.36977 3.37344 3.37844 3.51346 3.53622 3.66618 3.68342 3.68406 3.70149 3.71059 3.71879 3.72763 3.73978 3.74719 3.74982 3.75967 3.76749 3.78208 3.78631 3.80759 3.82640 3.83237 3.85943 3.86366 3.88760 3.89779 3.90145 3.90652 3.91371 3.92404 3.93273 3.93500 3.93881 3.94571 3.94819 3.95321 3.95537 3.96127 3.97003 3.97372 3.97812 3.98397 4.01550 4.10143 4.21978 4.24070 4.36935 4.65246 4.70261 4.99152 5.00444 5.01469 5.02682 5.03177 5.04132 5.04663 5.05313 5.07209 5.07475 5.09647 5.10085 5.14100 5.15117 5.20842 5.34830 5.37956 5.41060 5.41801 5.43192 5.43801 5.44667 5.45881 5.46140 5.47454 5.49338 5.50319 5.53114 5.54007 5.58163 5.66645 5.66785 5.67406 5.67863 5.68625 5.68943 5.69837 5.70328 5.71373 5.72231 5.73532 5.75028 5.75726 5.76484 5.78604 6.40360 6.41870 6.42576 6.47947 6.54709 6.57213 6.58821 6.66076 6.67120 14.57716 49.88001 49.89942 49.91019 49.92117 49.92330 49.92971 49.93275 49.93665 49.94467 49.94767 49.95208 49.95707 49.96458 49.98125 49.99851 66.84937 66.87467 66.89200 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 0.781575 -0.423420 -0.339661 -0.438039 -0.731990 0.455881 0.313989 -0.664089 0.386555 -0.749324 0.476960 0.302352 0.553515 -0.785701 0.332008 -0.724260 0.406392 -0.715358 0.387435 0.307084 -0.811914 0.390103 0.420568 -0.707080 0.373039 0.356075 -0.728914 0.320124 0.393951 -0.783041 0.403669 0.379883 -0.752192 0.411674 0.391348 -0.769288 0.335342 0.436498 -0.716678 0.312095 0.402904 -0.789023 0.424763 0.352974 -0.714645 0.403369 0.329933 0.304035 0.498521 -0.00000 4.6940 -1.3387 3.1043 5.7846 -112.3782 -133.6453 -132.3691 -1.7692 21.9551 -1.9275 13.7527 -7.5144 -6.2383 -1.7692 21.9551 -1.9275 128.3049 -92.9387 -21.4353 57.4072 39.0034 36.4253 1.7425 17.6940 24.8022 47.7485 -3322.7639 -3060.5010 -2248.0788 -191.5007 306.1539 -135.4671 -85.2155 212.9310 4.2461 -997.9234 -997.5008 -948.2256 61.9606 -16.2436 81.0058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9445764 RMSD=6.613e-09 Dipole=-0.988309,1.451081,1.448138 Quadrupole=-0.5550112,0.1852813,0.3697299,-5.6338611,-13.3740109,11.7480565 PG=C01 [X(B1F3H30O15)] 0 -0.3834318252 -0.1526612527 -1.935368327 0 -0.288031424 1.203497164 -2.4211929707 0 -0.3597572087 -0.106664416 -0.5316006862 0 -1.6501430449 -0.6469491174 -2.3821059672 0 0.7040061172 -0.9734470548 -2.3992221038 0 -0.887052927 1.2301831309 2.9278389036 0 -2.7283070192 -1.4533333323 -1.1458304074 0 3.2894341105 -0.1728872392 -1.7452802061 0 2.3723308609 -0.4498320061 -1.9587169543 0 -1.3100212277 -3.1433391824 0.7776845486 0 -0.488382997 -3.118563188 0.1605431265 0 3.1823848377 0.6444363926 -1.2419068222 0 -2.0560450856 -2.5754202513 0.357515861 0 -1.5261139075 0.4703541818 2.9910934743 0 -1.9494857623 0.5536934071 3.8552582095 0 -3.1610628635 -1.7492710642 -0.3255679994 0 -3.277711092 -0.9133754772 0.1843461214 0 4.5031672618 -1.9454397335 0.0081285307 0 4.0937583439 -1.355794698 -0.6655708197 0 4.5016331713 -2.8233255418 -0.3927745464 0 2.1794145676 -1.522038842 1.4752547511 0 2.1596242369 -0.5466630492 1.3601837423 0 3.0573606004 -1.7832872151 1.1242339033 0 0.8917519916 -3.0043725802 -0.5239407064 0 0.8137825403 -2.3893790034 -1.2842954744 0 1.3615833098 -2.4712103724 0.1568505688 0 2.2945300887 1.2390414902 1.3312804743 0 3.1990445079 1.4887760629 1.5591928626 0 2.0857942831 1.7306969664 0.4994678742 0 0.2380259031 2.4781698098 2.7476476578 0 -0.0749011395 3.0689958706 2.0314985899 0 1.0186811817 2.0325862088 2.3568812204 0 -0.281354525 -1.9727924431 2.7930776389 0 -0.6813191527 -1.0766571975 2.8818461661 0 0.6202697272 -1.8306268974 2.4429509941 0 -3.3068764044 0.677032633 0.9413200798 0 -4.1655058955 0.9309804345 1.302878008 0 -2.6924400666 0.628056537 1.7133554898 0 1.5784577994 2.7148404403 -0.8531441341 0 1.058614716 2.1622583327 -1.4585560584 0 0.9041861527 3.2623566396 -0.3975298987 0 -0.4955672879 3.9904952711 0.5259668892 0 -1.2371428822 3.5527214978 0.0396005725 0 -0.6722263149 4.9386882998 0.4976766273 0 -2.357231942 2.586673942 -0.8691836072 0 -2.6849038425 1.8967705531 -0.2528734919 0 0.6650604743 -1.1372447611 -3.3495356261 0 -1.754134471 2.1237012421 -1.4707932954 0 -0.98080569 -2.6695674514 1.6330074198 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:-.3834,-.1527,-1.9354;-.288,1.2035,-2.4212;-.3598,-.1067,-.5316;-1.6501,-.6469,-2.3821;.704,-.9734,-2.3992;-.8871,1.2302,2.9278;-2.7283,-1.4533,-1.1458;3.2894,-.1729,-1.7453;2.3723,-.4498,-1.9587;-1.31,-3.1433,.7777;-.4884,-3.1186,.1605;3.1824,.6444,-1.2419;-2.056,-2.5754,.3575;-1.5261,.4704,2.9911;-1.9495,.5537,3.8553;-3.1611,-1.7493,-.3256;-3.2777,-.9134,.1843;4.5032,-1.9454,.0081;4.0938,-1.3558,-.6656;4.5016,-2.8233,-.3928;2.1794,-1.522,1.4753;2.1596,-.5467,1.3602;3.0574,-1.7833,1.1242;.8918,-3.0044,-.5239;.8138,-2.3894,-1.2843;1.3616,-2.4712,.1569;2.2945,1.239,1.3313;3.199,1.4888,1.5592;2.0858,1.7307,.4995;.238,2.4782,2.7476;-.0749,3.069,2.0315;1.0187,2.0326,2.3569;-.2814,-1.9728,2.7931;-.6813,-1.0767,2.8818;.6203,-1.8306,2.443;-3.3069,.677,.9413;-4.1655,.931,1.3029;-2.6924,.6281,1.7134;1.5785,2.7148,-.8531;1.0586,2.1623,-1.4586;.9042,3.2624,-.3975;-.4956,3.9905,.526;-1.2371,3.5527,.0396;-.6722,4.9387,.4977;-2.3572,2.5867,-.8692;-2.6849,1.8968,-.2529;.6651,-1.1372,-3.3495;-1.7541,2.1237,-1.4708;-.9808,-2.6696,1.633; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF12/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/ CONF12 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 2150.0011427122 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) -0.0589413550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443708 0.000000 1.404721 2.300484 0.000000 1.431242 2.298049 2.319779 0.000000 1.439226 2.392427 2.317523 2.376744 0.000000 5.081011 5.382535 3.746055 5.683436 5.980387 0.000000 2.795274 3.826257 2.792995 1.827859 3.685384 5.214044 0.000000 3.677837 3.892243 3.846297 5.002970 2.784416 6.422592 6.181593 0.000000 2.771838 3.166214 3.101408 4.049495 1.803199 6.109375 5.261588 0.981495 0.000000 4.142871 5.492929 3.440730 4.041277 4.342519 4.891806 2.927040 6.028592 5.320018 0.000000 3.633240 5.038423 3.093080 3.731438 3.546225 5.169957 3.081698 5.155683 4.449390 1.027894 0.000000 3.719046 3.707702 3.689913 5.130405 3.177937 5.855784 6.272651 0.965848 1.538645 6.213510 5.440732 0.000000 3.731583 5.012715 3.124528 3.374801 4.217085 4.738747 1.992753 6.226401 5.430799 1.027436 1.670738 6.353485 0.000000 5.095478 5.600285 3.755358 5.489538 6.009451 0.994857 4.718048 6.785020 6.367514 4.243189 4.687134 6.333921 4.061194 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6.459305 6.087983 6.547060 6.768857 6.428183 7.698685 5.981938 5.226083 5.466500 5.762555 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:-.0592,.2485,-2.0316;.5656,-.9514,-2.5357;.1614,.2954,-.6451;.6113,1.3426,-2.6656;-1.4758,.2709,-2.2852;1.877,-.2592,2.6385;1.2072,2.7028,-1.5999;-3.0027,-1.8093,-1.239;-2.4542,-1.0759,-1.5921;-.6101,3.4164,.5809;-1.3521,2.8859,.1069;-2.3724,-2.3833,-.785;.2522,3.3455,.0267;1.9673,.7313,2.6186;2.4876,.964,3.3984;1.5115,3.2486,-.8535;2.1611,2.6653,-.3952;-4.7282,-.9237,.7428;-4.1634,-1.2214,-.0065;-5.2899,-.2311,.3738;-2.3897,.1525,1.794;-1.8335,-.6438,1.6479;-3.3002,-.1568,1.6003;-2.5034,1.96,-.3442;-2.2045,1.4471,-1.1252;-2.4738,1.3034,.3882;-.9254,-2.1864,1.5878;-1.477,-2.8894,1.9539;-.6024,-2.5289,.7186;1.6564,-1.9344,2.6084;2.1377,-2.2909,1.8331;.7129,-2.0401,2.3651;-.4635,2.0128,2.7019;.3849,1.5117,2.6966;-1.1622,1.3593,2.5008;3.2093,1.431,.2984;4.1017,1.7361,.5059;2.8034,1.1758,1.1622;.1637,-3.1418,-.7281;.1747,-2.4356,-1.3939;1.0896,-3.1755,-.4064;2.7748,-2.9123,.2518;3.0483,-2.1659,-.3366;3.4552,-3.5912,.1662;3.2606,-.8007,-1.3878;3.2239,-.0059,-.8133;-1.6826,.3609,-3.2236;2.4182,-.806,-1.8677;-.4745,2.9006,1.464; 0.2295825 0.1993056 0.1836869 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= 3.24D-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= 1099 1087 1099 1099 1099 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95615104240 -1472.00551158961 -0.049360547212 -1472.00571926945 -0.000207679837 -1472.00588527943 -0.000166009977 -1472.00589695757 -0.000011678147 -1472.00589806717 -0.000001109599 -1472.00589809976 -0.000000032582 -1472.00589811440 -0.000000014645 -1472.00589811432 0.000000000082 -1472.00589811 9 1.466903291990e+03 -7.785738507349e+03 2.696871330566e+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. PT5389.300S Fri Jul 19 08:12:31 2024 -24.64695 -24.64409 -24.63719 -19.16833 -19.13174 -19.13098 -19.12969 -19.12822 -19.12765 -19.12654 -19.12380 -19.12295 -19.12204 -19.12190 -19.12122 -19.12119 -19.11730 -19.11487 -6.84587 -1.19565 -1.15328 -1.15102 -1.07280 -1.03003 -1.02592 -1.02219 -1.02028 -1.01801 -1.01345 -1.01245 -1.00902 -1.00847 -1.00510 -1.00033 -0.99868 -0.99484 -0.99281 -0.57360 -0.57170 -0.55846 -0.54493 -0.54109 -0.54025 -0.53900 -0.53722 -0.53558 -0.53393 -0.53195 -0.53115 -0.52934 -0.52696 -0.52313 -0.51850 -0.51673 -0.49891 -0.49164 -0.44530 -0.44096 -0.43924 -0.43676 -0.42736 -0.42276 -0.41755 -0.41635 -0.41003 -0.40737 -0.40620 -0.39597 -0.39401 -0.39198 -0.38773 -0.38636 -0.38196 -0.38115 -0.37191 -0.36896 -0.35699 -0.33421 -0.33388 -0.33073 -0.32942 -0.32867 -0.32845 -0.32690 -0.32596 -0.32344 -0.32214 -0.32098 -0.31933 -0.31786 -0.31588 -0.00852 0.01433 0.01891 0.02421 0.04691 0.05327 0.05500 0.06151 0.06473 0.08213 0.09156 0.09626 0.10313 0.10462 0.10603 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0.64667 0.65117 0.65582 0.66023 0.66567 0.66654 0.67131 0.67602 0.68332 0.68954 0.69230 0.69638 0.69946 0.71304 0.71770 0.72195 0.72630 0.73069 0.73545 0.74343 0.75238 0.75852 0.76424 0.77015 0.77634 0.78518 0.78750 0.79867 0.81364 0.81860 0.82015 0.83002 0.83125 0.83622 0.84381 0.84787 0.85255 0.85930 0.86055 0.86779 0.87199 0.87661 0.88272 0.88765 0.89340 0.89688 0.90279 0.90614 0.90737 0.91160 0.91214 0.92068 0.93220 0.93347 0.93817 0.94187 0.94755 0.94985 0.95326 0.96487 0.96808 0.96902 0.97743 0.97999 0.98221 0.98900 0.99196 0.99642 1.00109 1.00499 1.01032 1.01466 1.01670 1.02338 1.02661 1.02905 1.03606 1.04269 1.04365 1.04886 1.04998 1.05779 1.06128 1.06539 1.06832 1.06984 1.07646 1.07762 1.08449 1.08548 1.09091 1.09474 1.09881 1.10265 1.10887 1.11485 1.11556 1.11747 1.12446 1.12791 1.13382 1.13674 1.14179 1.14560 1.14772 1.15318 1.15958 1.16384 1.17072 1.17356 1.18202 1.18540 1.18761 1.18915 1.19197 1.20181 1.20594 1.21345 1.21401 1.21820 1.22384 1.23031 1.23486 1.23818 1.24354 1.24549 1.25180 1.25962 1.27382 1.27684 1.28329 1.28452 1.29265 1.29479 1.30057 1.30882 1.31652 1.32161 1.32652 1.33551 1.34044 1.34307 1.35089 1.35852 1.35910 1.36352 1.37148 1.38194 1.38589 1.39199 1.39514 1.39732 1.40278 1.41220 1.41258 1.41926 1.42667 1.43462 1.43768 1.45143 1.45636 1.46172 1.46645 1.47748 1.48495 1.48619 1.49517 1.50018 1.50885 1.51288 1.51717 1.52786 1.52927 1.53660 1.54396 1.54644 1.55239 1.55969 1.57293 1.57730 1.57931 1.58292 1.59943 1.60018 1.60369 1.60763 1.61877 1.62035 1.62803 1.63765 1.64858 1.65173 1.66153 1.67006 1.67863 1.68130 1.68482 1.68837 1.69183 1.69953 1.70894 1.71787 1.72099 1.73460 1.74839 1.75272 1.75798 1.77155 1.78149 1.78353 1.78962 1.80876 1.81348 1.82077 1.82804 1.84004 1.84702 1.86156 1.86847 1.88622 1.88977 1.90158 1.91218 1.91849 1.95005 1.95514 1.97372 1.99376 2.00358 2.01206 2.03567 2.03981 2.06423 2.07723 2.09652 2.10614 2.11350 2.13748 2.14496 2.15438 2.16663 2.17034 2.19160 2.20723 2.21328 2.22660 2.23441 2.23851 2.25288 2.25865 2.26718 2.27106 2.27264 2.28727 2.29673 2.30548 2.32236 2.32654 2.33592 2.35500 2.37813 2.38592 2.39787 2.40322 2.42188 2.44757 2.57291 2.59471 2.62002 2.69729 2.72914 2.74066 2.75242 2.75699 2.76312 2.77088 2.77993 2.78533 2.79918 2.80625 2.81556 2.82768 2.83469 2.84632 2.84795 2.85369 2.85800 2.88148 2.88734 2.89172 2.89960 2.90478 2.91544 2.93352 2.95458 2.96996 2.99045 2.99692 2.99737 3.01520 3.02891 3.03702 3.04844 3.09753 3.12461 3.13581 3.14727 3.16835 3.17900 3.18340 3.18771 3.19930 3.20043 3.21955 3.22888 3.23869 3.24002 3.26979 3.27582 3.27973 3.29326 3.30230 3.30722 3.32018 3.32452 3.33307 3.34277 3.34351 3.35398 3.35697 3.36174 3.36922 3.37601 3.37751 3.38261 3.38702 3.39574 3.40922 3.41294 3.42615 3.43005 3.44331 3.44765 3.45561 3.46189 3.46460 3.47345 3.47824 3.48346 3.49227 3.49549 3.50269 3.50692 3.51424 3.51573 3.52578 3.53069 3.53445 3.54255 3.54641 3.56066 3.56187 3.56417 3.57379 3.57673 3.58896 3.59661 3.60126 3.61300 3.61801 3.62149 3.62583 3.63389 3.64492 3.66245 3.66520 3.67998 3.68440 3.69572 3.81273 3.82370 3.82916 3.83475 3.84691 3.86518 3.88265 3.92373 3.94591 3.95961 3.96040 3.98062 3.98509 3.99947 4.00722 4.02624 4.03049 4.04709 4.05157 4.06078 4.06756 4.06955 4.07302 4.11111 4.11499 4.12022 4.12802 4.14516 4.14841 4.15613 4.16423 4.17131 4.18634 4.19986 4.20424 4.21250 4.22381 4.22779 4.24368 4.26211 4.26524 4.27574 4.27884 4.29250 4.30742 4.32205 4.32737 4.33119 4.34290 4.34862 4.35003 4.35200 4.36010 4.38369 4.38579 4.40267 4.40594 4.42462 4.42952 4.43300 4.45747 4.48131 4.63869 4.64186 4.64791 4.65301 4.66684 4.67779 4.68813 4.69453 4.70451 4.71153 4.72948 4.74089 4.74464 4.75488 4.75934 4.77218 4.78260 4.79242 4.80382 4.80917 4.81637 4.82335 4.84105 4.84592 4.84819 4.85698 4.86636 4.87378 4.88548 4.89230 4.90740 4.91284 4.91995 4.92919 4.93079 4.93735 4.95357 4.95965 4.96392 4.97787 4.98775 5.00563 5.01854 5.02183 5.03834 5.04099 5.05409 5.05530 5.05962 5.06786 5.07443 5.08019 5.08716 5.10025 5.11345 5.11633 5.13822 5.16514 5.16869 5.17576 5.18149 5.18756 5.19479 5.20541 5.21122 5.22025 5.22591 5.23453 5.24704 5.25811 5.26969 5.27369 5.27863 5.28230 5.28814 5.29179 5.29529 5.29928 5.31022 5.31616 5.32261 5.32439 5.33486 5.34008 5.34577 5.35706 5.36303 5.36930 5.37036 5.37695 5.38277 5.38908 5.39795 5.40288 5.40814 5.41533 5.41759 5.42193 5.43604 5.43865 5.44141 5.44428 5.44838 5.45232 5.45562 5.46589 5.47575 5.47596 5.48052 5.48746 5.49022 5.49520 5.49600 5.50924 5.51585 5.53730 5.54461 5.55397 5.56157 5.56658 5.56918 5.56988 5.57696 5.57877 5.58882 5.59073 5.59350 5.59660 5.59829 5.60457 5.61120 5.61687 5.61937 5.62488 5.63600 5.63778 5.63906 5.65538 5.65782 5.67559 5.67954 5.68074 5.70331 5.70888 5.71676 5.72034 5.72569 5.73942 5.75000 5.76168 5.78116 5.78785 5.79687 5.80562 5.82732 5.84192 5.86639 5.88960 5.90633 5.92291 5.93655 5.94700 5.95698 5.96706 5.98239 5.98934 5.99520 6.00604 6.01452 6.17291 6.51701 6.54857 6.57575 6.58428 6.63231 6.63728 6.65925 6.65983 6.67921 6.68717 6.73202 6.73937 6.74195 6.76363 6.77564 6.79003 6.83478 6.86784 6.87258 6.94118 6.94603 6.95454 6.95931 6.97100 6.97364 6.98079 6.98508 6.99103 6.99679 7.01318 7.01510 7.01904 7.02686 7.03373 7.04218 7.05620 7.06466 7.07924 7.08269 7.09030 7.09429 7.11096 7.11200 7.11595 7.12409 7.14164 7.14619 7.15461 7.16198 7.16945 7.18735 7.26264 7.32946 7.38343 7.41602 7.45731 7.49867 7.67080 8.06106 8.10144 14.35782 14.37957 14.38354 14.38515 14.38603 14.38814 14.39729 14.39988 14.40292 14.40541 14.40935 14.41025 14.41419 14.41666 14.41803 14.42408 14.42867 14.42906 14.42963 14.43666 14.43926 14.44308 14.44356 14.44590 14.45185 14.45364 14.45677 14.45889 14.46359 14.47071 14.47790 14.48269 14.48374 14.48503 14.48632 14.49084 14.49584 14.50046 14.50753 14.50903 14.51900 14.52037 14.54039 14.57323 14.60192 14.66860 14.67053 14.67544 14.68212 14.68452 14.68862 14.68978 14.69442 14.69877 14.70137 14.70898 14.71165 14.71362 14.72342 14.84745 14.88437 14.99567 15.04655 15.05168 15.06015 15.06354 15.06932 15.07162 15.07349 15.07417 15.08201 15.08335 15.09099 15.09872 15.14054 16.09078 19.35294 19.37617 19.38946 19.40627 19.42077 19.42913 19.43704 19.48047 19.49885 19.50802 19.52123 19.56127 19.60314 19.65031 19.68118 50.01569 50.02248 50.02916 50.03550 50.04384 50.05828 50.06052 50.06517 50.07410 50.07935 50.09195 50.10960 50.12829 50.14471 50.20731 67.02180 67.07707 67.09138 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 1.151164 -0.418403 -0.310816 -0.547857 -1.074084 0.553150 0.353486 -0.783236 0.523548 -0.916412 0.577931 0.308600 0.675062 -0.861759 0.307157 -0.897106 0.494103 -0.756461 0.465574 0.281177 -0.835446 0.448536 0.397349 -0.885562 0.430926 0.455512 -0.804558 0.291690 0.513726 -0.911907 0.443442 0.446089 -0.882479 0.492525 0.406575 -0.817619 0.304854 0.515406 -0.819865 0.345047 0.438829 -0.801665 0.493837 0.315861 -0.824976 0.466992 0.309642 0.332591 0.609831 -0.00000 4.5591 -1.1221 3.3018 5.7399 -111.0490 -131.1364 -130.7928 -1.6802 21.2673 -1.7217 13.2771 -6.8103 -6.4667 -1.6802 21.2673 -1.7217 125.3163 -87.2302 -19.0565 55.4464 37.6091 36.8575 1.4506 17.8076 25.6905 46.6441 -3289.7372 -3010.5364 -2226.6971 -185.5425 289.8083 -132.4605 -81.5333 210.5538 5.6846 -984.6830 -986.0497 -937.7595 59.0781 -16.1144 78.7179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0058981 RMSD=5.630e-09 Dipole=-0.9811896,1.3485444,1.5226093 Quadrupole=-0.4526007,0.3844374,0.0681634,-5.2824741,-13.0788526,11.2767694 PG=C01 [X(B1F3H30O15)] 0 -0.3834318252 -0.1526612527 -1.935368327 0 -0.288031424 1.203497164 -2.4211929707 0 -0.3597572087 -0.106664416 -0.5316006862 0 -1.6501430449 -0.6469491174 -2.3821059672 0 0.7040061172 -0.9734470548 -2.3992221038 0 -0.887052927 1.2301831309 2.9278389036 0 -2.7283070192 -1.4533333323 -1.1458304074 0 3.2894341105 -0.1728872392 -1.7452802061 0 2.3723308609 -0.4498320061 -1.9587169543 0 -1.3100212277 -3.1433391824 0.7776845486 0 -0.488382997 -3.118563188 0.1605431265 0 3.1823848377 0.6444363926 -1.2419068222 0 -2.0560450856 -2.5754202513 0.357515861 0 -1.5261139075 0.4703541818 2.9910934743 0 -1.9494857623 0.5536934071 3.8552582095 0 -3.1610628635 -1.7492710642 -0.3255679994 0 -3.277711092 -0.9133754772 0.1843461214 0 4.5031672618 -1.9454397335 0.0081285307 0 4.0937583439 -1.355794698 -0.6655708197 0 4.5016331713 -2.8233255418 -0.3927745464 0 2.1794145676 -1.522038842 1.4752547511 0 2.1596242369 -0.5466630492 1.3601837423 0 3.0573606004 -1.7832872151 1.1242339033 0 0.8917519916 -3.0043725802 -0.5239407064 0 0.8137825403 -2.3893790034 -1.2842954744 0 1.3615833098 -2.4712103724 0.1568505688 0 2.2945300887 1.2390414902 1.3312804743 0 3.1990445079 1.4887760629 1.5591928626 0 2.0857942831 1.7306969664 0.4994678742 0 0.2380259031 2.4781698098 2.7476476578 0 -0.0749011395 3.0689958706 2.0314985899 0 1.0186811817 2.0325862088 2.3568812204 0 -0.281354525 -1.9727924431 2.7930776389 0 -0.6813191527 -1.0766571975 2.8818461661 0 0.6202697272 -1.8306268974 2.4429509941 0 -3.3068764044 0.677032633 0.9413200798 0 -4.1655058955 0.9309804345 1.302878008 0 -2.6924400666 0.628056537 1.7133554898 0 1.5784577994 2.7148404403 -0.8531441341 0 1.058614716 2.1622583327 -1.4585560584 0 0.9041861527 3.2623566396 -0.3975298987 0 -0.4955672879 3.9904952711 0.5259668892 0 -1.2371428822 3.5527214978 0.0396005725 0 -0.6722263149 4.9386882998 0.4976766273 0 -2.357231942 2.586673942 -0.8691836072 0 -2.6849038425 1.8967705531 -0.2528734919 0 0.6650604743 -1.1372447611 -3.3495356261 0 -1.754134471 2.1237012421 -1.4707932954 0 -0.98080569 -2.6695674514 1.6330074198