Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF36 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1195;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.057;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5894,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4997,-2.5373;-.4195,-.3615,-1.56;1.1126,-2.8711,-2.3237;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0032,.7274;-.9294,3.8824,1.4272; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521623/Gau-2913244.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521623/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF36 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 14 16 18 18 20 21 21 22 24 24 24 25 27 27 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45 2 3 4 5 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 28 17 19 20 45 22 23 27 25 26 38 39 28 29 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48 1.4139 1.4084 1.4214 1.4377 1.8518 1.7578 0.9839 0.9802 1.7717 0.9806 1.7832 0.9823 0.9656 1.6609 1.7619 0.9861 0.9863 1.7437 1.7504 1.7348 1.7466 0.963 1.8142 0.9634 0.9627 0.9856 1.7347 0.9856 0.9666 1.7354 0.981 0.9628 1.7558 1.7785 0.9794 0.9731 0.983 0.9628 0.9758 0.9832 1.741 1.7738 0.9626 0.9837 0.9772 0.9812 1.8234 0.9923 0.9625 0.9846 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 6 6 15 7 7 9 11 11 19 13 13 22 25 25 26 22 22 28 7 7 31 34 34 35 35 35 37 25 25 40 6 6 6 40 40 43 20 20 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 15 28 28 9 17 17 19 20 20 22 23 23 26 38 38 28 29 29 31 32 32 35 46 46 37 38 38 40 41 41 40 43 44 43 44 44 46 48 48 107.8455 108.4309 111.7913 106.6095 112.6585 109.2941 114.4608 125.6403 116.1855 81.118 92.1591 114.654 103.7479 108.3258 102.1382 106.5215 114.6079 95.6463 121.7732 99.0414 115.2239 103.9162 97.5406 101.4257 122.0728 104.4296 96.9268 99.753 102.8864 104.2236 99.4296 98.4953 103.6947 103.9657 102.9504 102.6252 103.8724 101.214 102.4465 94.3454 109.0833 104.8523 102.9484 95.629 104.4534 96.862 102.1034 104.0056 111.7229 92.6276 103.7226 93.0113 100.3912 120.6528 105.5101 127.2055 106.4498 103.4455 101.865 103.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 5 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 5 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 47 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 47 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 10 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 10 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 6 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4755 173.5594 170.7526 175.0219 178.3721 175.2758 172.3993 170.8505 177.5885 182.5385 166.925 178.1015 169.4767 182.4632 174.3819 174.2172 182.4454 183.0059 188.312 188.2032 181.5645 186.9823 179.6357 180.3008 176.7412 172.6644 169.6889 176.5668 182.9588 180.2589 170.0985 184.1622 181.5076 180.4066 191.5536 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 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 34 34 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 11 11 13 13 47 47 6 6 15 15 15 15 15 28 28 28 9 9 17 17 11 11 19 19 13 13 23 23 25 25 26 26 26 26 38 38 34 34 46 46 34 34 35 35 25 25 25 41 41 41 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 39 39 39 39 39 39 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 30 30 30 30 30 30 27 27 27 27 42 42 42 42 42 42 30 30 30 30 45 45 45 45 27 27 27 27 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 45 42 42 42 42 42 42 34 41 47 34 41 47 34 41 47 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 40 25 40 25 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 7 32 7 32 7 32 22 29 22 29 40 43 44 40 43 44 31 32 31 32 46 48 46 48 28 29 28 29 35 37 35 37 40 41 40 41 37 38 37 38 20 48 20 48 6 43 44 6 43 44 117.9132 -145.3424 12.2598 -3.7238 93.0205 -109.3772 -122.0397 -25.2953 132.3069 41.4988 148.6759 -80.5974 -74.0402 33.1369 163.8637 -152.362 -45.185 85.5418 55.8588 -49.727 -69.5851 -175.1709 175.9002 70.3143 -33.1368 79.2097 80.7801 -166.8734 169.0446 -78.6089 109.147 -1.5945 1.7797 -108.9618 -3.3976 91.6226 -130.4247 -111.5873 -16.5671 121.3856 -150.0021 -43.8264 67.8056 173.9812 -50.4239 55.7518 160.3753 55.5515 -60.8316 -165.6554 63.2095 -41.6143 -90.9039 159.7099 135.4574 26.0712 16.1865 -93.1998 -131.0932 -28.0212 -26.1455 76.9264 -77.6413 28.0873 145.2139 24.6768 130.4054 -112.468 -71.6663 35.648 34.1969 141.5112 -4.8111 -112.1808 98.521 -8.8487 26.8137 -78.5996 127.1563 21.743 13.3678 113.2803 -94.1603 5.7522 -58.9451 45.8855 -163.9157 -59.0851 -70.9378 33.9057 25.9233 130.7668 -39.7544 65.0035 -144.1196 -39.3617 163.3883 62.933 -64.3266 67.4862 -32.9691 -160.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 592 A 916 611 2107.0588213610 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.70D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 109 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00107 0.00225 0.00231 0.00269 0.00334 0.00348 0.00398 0.00409 0.00455 0.00471 0.00487 0.00532 0.00554 0.00623 0.00711 0.00717 0.00774 0.00846 0.00968 0.01103 0.01231 0.01281 0.01312 0.01399 0.01601 0.01639 0.01741 0.01892 0.01905 0.02131 0.02210 0.02414 0.02476 0.02562 0.02810 0.03000 0.03136 0.03227 0.03486 0.03638 0.03783 0.03959 0.04114 0.04196 0.04335 0.04453 0.04546 0.04826 0.04984 0.05042 0.05123 0.05242 0.05289 0.05336 0.05457 0.05522 0.05642 0.05778 0.05898 0.06046 0.06120 0.06141 0.06315 0.06433 0.06564 0.06572 0.06636 0.06658 0.06709 0.06833 0.06970 0.06975 0.07171 0.07277 0.07574 0.07623 0.07657 0.07897 0.07952 0.08214 0.08410 0.08697 0.08826 0.08929 0.09041 0.09461 0.09587 0.09897 0.10295 0.10521 0.10797 0.11662 0.12268 0.12617 0.13098 0.14897 0.17019 0.20148 0.24473 0.27285 0.29247 0.30507 0.36535 0.37593 0.40511 0.41988 0.43004 0.44569 0.45973 0.47411 0.48005 0.48661 0.49152 0.49261 0.49602 0.50039 0.50217 0.50300 0.50461 0.50869 0.51082 0.51450 0.51795 0.51967 0.52915 0.54292 0.54587 0.54774 0.54961 0.55145 0.55198 0.55392 0.55438 0.56060 0.57884 0.64956 0.93700 -9.08807083e-08 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 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 D1 D2 D3 D4 D5 D6 D7 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001783 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.411561e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 14 16 18 18 20 21 21 22 24 24 24 25 27 27 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45 2 3 4 5 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 28 17 19 20 45 22 23 27 25 26 38 39 28 29 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48 1.4344 1.4256 1.4371 1.4288 1.8008 1.7627 0.9813 0.9786 1.8366 0.9812 1.8023 0.9839 0.9712 1.7234 1.7992 0.9816 0.9852 1.7108 1.8045 1.8153 1.7859 0.9795 1.8269 0.9705 0.9685 0.9825 1.8297 0.9844 0.9772 1.7923 0.9812 0.969 1.8036 1.831 0.9823 0.9795 0.9868 0.9652 0.982 0.9819 1.8361 1.8187 0.9651 0.9843 0.9805 0.9839 1.8178 0.9901 0.9649 0.9816 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 6 6 15 7 7 9 11 11 19 13 13 22 25 25 26 22 22 28 7 7 31 34 34 35 35 35 37 25 25 40 6 6 6 40 40 43 20 20 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 15 28 28 9 17 17 19 20 20 22 23 23 26 38 38 28 29 29 31 32 32 35 46 46 37 38 38 40 41 41 40 43 44 43 44 44 46 48 48 107.3703 108.4764 111.7908 106.0063 113.0744 109.8588 114.5804 126.621 115.0575 83.4504 94.881 112.507 103.2305 106.96 105.6259 108.0946 127.0362 91.7551 122.6988 96.729 96.0265 104.8183 97.2607 105.6111 106.8697 104.5807 94.7379 94.722 99.5312 103.7794 98.251 96.5104 104.0046 102.9751 98.6484 109.1595 111.3149 99.0107 102.6635 99.1614 115.4811 106.0883 103.5657 91.0174 109.8402 107.9988 100.9601 105.0304 111.3745 87.2503 104.2483 93.1753 112.7505 121.8846 98.7067 121.6577 106.3691 105.3276 90.4483 101.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 5 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 47 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 10 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 6 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.1903 170.5915 163.9121 170.264 171.9567 174.8751 165.3047 173.3835 172.7044 175.5657 168.5456 179.843 171.119 184.3686 172.9734 163.7091 182.5331 185.7467 179.4743 181.7044 184.8727 185.6689 181.6919 182.2187 175.4787 171.2083 172.2484 178.0008 177.9003 187.0025 172.7287 181.0528 179.7345 176.8562 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 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 34 34 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 11 11 13 13 47 47 6 6 15 15 15 15 15 28 28 28 9 9 17 17 11 11 19 19 13 13 23 23 25 25 26 26 26 26 38 38 34 34 46 46 34 34 35 35 25 25 25 41 41 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 39 39 39 39 39 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 30 30 30 30 30 30 27 27 27 27 42 42 42 42 42 42 30 30 30 30 45 45 45 45 27 27 27 27 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 45 42 42 42 42 42 34 41 47 34 41 47 34 41 47 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 40 25 40 25 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 7 32 7 32 7 32 22 29 22 29 40 43 44 40 43 44 31 32 31 32 46 48 46 48 28 29 28 29 35 37 35 37 40 41 40 41 37 38 37 38 20 48 20 48 6 43 44 6 43 124.6448 -134.7704 16.1543 3.3265 103.9114 -105.1639 -114.8727 -14.2878 136.6369 35.9959 144.2043 -92.1186 -80.7137 27.4948 151.1719 -162.523 -54.3145 69.3626 66.0812 -44.5346 -61.951 -172.5669 -174.2687 75.1155 -33.2784 77.4261 81.8124 -167.4831 173.9217 -75.3738 103.0421 -2.7273 -6.2022 -111.9717 3.3937 98.646 -135.0469 -104.9804 -9.7281 116.579 -134.3195 -30.5043 51.2449 155.06 -40.529 63.2861 161.3234 56.7359 -28.4104 -132.9979 69.0332 -35.5544 -51.3678 68.9481 142.3415 -97.3426 42.7422 163.058 -119.3089 -16.7106 -12.7591 89.8392 -90.7099 9.0763 139.6463 16.2634 116.0497 -113.3803 -101.0594 146.2861 -2.6383 -115.2929 -2.5543 -104.1723 93.635 -7.983 27.6572 -78.993 125.6972 19.047 46.8231 159.3794 -59.5761 52.9802 -71.0527 31.0544 179.0807 -78.8122 -99.2747 9.1134 -6.0502 102.3379 -47.9522 42.8492 -150.8395 -60.0381 165.0173 52.018 -63.9921 74.4833 -38.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0584145452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2931,1.3579,-.0725;2.0195,1.2388,1.1347;.8969,2.7027,-.207;2.1724,1.0833,-1.155;.1826,.4459,-.1194;.2394,-3.531,-.9306;2.0007,-2.2065,2.1564;3.1098,-1.7211,-1.0156;2.933,-1.8429,-.0571;-.805,-.6888,2.1478;-.7494,.1293,2.6955;2.9153,-.7877,-1.1681;-1.7334,-.744,1.8195;-.272,-3.7281,-.1179;.0487,-3.0819,.52;2.7477,-1.7712,1.6936;2.5502,-.8301,1.7511;-.4555,1.6526,3.4719;.4795,1.7608,3.2701;-.9078,2.2941,2.8758;-3.2788,-.7796,1.0064;-3.065,-1.4114,.2808;-3.2343,.0854,.5773;.0218,1.5324,-3.7365;-.2446,.6734,-3.3445;.8846,1.7079,-3.347;-2.5693,-2.4477,-1.02;-1.8398,-2.9757,-.6347;-2.0944,-1.8198,-1.5918;.6252,-2.774,3.1391;.0137,-2.072,2.8237;.2821,-3.5893,2.7591;-2.3165,1.7545,-.2856;-1.4756,1.2622,-.2327;-2.196,2.3109,-1.0872;-1.5825,3.3156,-2.4139;-.9585,3.8288,-1.8905;-1.0146,2.6816,-2.9072;-.7033,-.7669,-2.4074;-.07,-1.4998,-2.5373;-.4195,-.3615,-1.5601;1.1126,-2.8711,-2.3238;1.9003,-2.4739,-1.8695;1.4576,-3.4539,-3.0076;-1.6811,3.4013,1.7871;-1.9711,2.8256,1.0428;-.0517,.0033,.7274;-.9294,3.8824,1.4272; 0.000000 1.413947 0.000000 1.408385 2.281078 0.000000 1.421394 2.300094 2.269001 0.000000 1.437736 2.361282 2.368704 2.331935 0.000000 5.074214 5.494107 6.309861 5.007819 4.059169 0.000000 4.263026 3.593622 5.559104 4.670872 3.939537 3.792891 0.000000 3.697302 3.817586 5.012081 2.960161 3.750683 3.394469 3.395198 0.000000 3.596449 3.428075 4.983021 3.216556 3.578716 3.296759 2.429142 0.982318 0.000000 3.677081 3.566472 4.465810 4.786835 2.720917 4.317990 3.189876 5.137966 4.490667 0.000000 3.652811 3.366530 4.213840 4.926779 2.982048 5.246305 3.648227 5.664790 5.002617 0.986096 0.000000 2.904336 3.195628 4.144922 2.013054 3.176318 3.839653 3.728484 0.965601 1.532374 4.984535 5.403516 0.000000 4.142211 4.299412 4.785904 5.238564 2.974363 4.384309 4.024426 5.696483 5.148295 0.986309 1.580618 5.526177 0.000000 5.321584 5.611642 6.536782 5.495466 4.198741 0.980171 3.557112 4.033679 3.718868 3.828211 4.798254 4.461843 3.846378 0.000000 4.648784 4.788561 5.891428 4.966304 3.587775 1.530415 2.693427 3.685151 3.191795 3.017508 3.959992 4.041108 3.214088 0.963018 0.000000 3.876415 3.146928 5.201334 4.073525 3.844829 4.034213 0.980644 2.733761 1.761872 3.741645 4.104370 3.030619 4.599127 4.028607 3.221802 0.000000 3.113396 2.223069 4.364421 3.499872 3.276062 4.452645 1.536409 2.960037 2.107524 3.381516 3.563652 2.942232 4.285041 4.456060 3.583806 0.963361 0.000000 3.963311 3.429193 4.057844 5.351524 3.842035 6.836234 4.759807 6.650674 6.012825 2.712469 1.734790 6.232736 3.179170 6.470920 5.602069 5.014559 4.261365 0.000000 3.463736 2.683992 3.626485 4.786081 3.647737 6.760628 4.392435 6.116334 5.484164 2.984959 2.121793 5.667910 3.643522 6.493976 5.585706 4.483917 3.647994 0.962655 0.000000 3.796445 3.565634 3.595439 5.215466 3.684564 7.052329 5.406619 6.885186 6.361415 3.072129 2.177985 6.361290 3.320727 6.755251 5.946872 5.593490 4.794057 0.985629 1.537671 0.000000 5.160983 5.671207 5.570911 6.152910 3.840725 4.868236 5.588545 6.766832 6.391306 2.725958 3.174448 6.564760 1.746614 4.358815 4.075470 6.146146 5.876620 4.468257 5.069798 4.308563 0.000000 5.175624 5.796973 5.732371 5.976250 3.762571 4.108364 5.459972 6.317036 6.023008 3.019197 3.683302 6.184858 2.141553 3.650634 3.541557 5.992778 5.833537 5.136237 5.618043 5.011804 0.985642 0.000000 4.747560 5.407750 4.952990 5.764511 3.505847 5.236217 5.928888 6.785930 6.492826 2.994600 3.265537 6.451865 2.117502 4.878693 4.562111 6.362260 5.973003 4.307805 4.883750 3.946440 0.966610 1.535233 0.000000 3.882139 5.273067 3.820027 3.389806 3.780080 5.792891 7.253993 5.246309 5.779744 6.343632 6.628191 4.511260 6.255537 6.391625 6.277666 6.915914 6.487471 7.225185 7.025202 6.720576 6.223692 5.859386 5.595026 0.000000 3.679492 5.050632 3.907020 3.286901 3.261151 4.872145 6.602603 4.733831 5.218810 5.686369 6.085378 4.105647 5.558123 5.457550 5.396486 6.349197 6.003015 6.889619 6.742353 6.462053 5.499845 5.044179 4.966325 0.981034 0.000000 3.318335 4.646890 3.293829 2.617907 3.535860 5.805263 6.845064 4.705835 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9727,.4587,-1.5452;-.5433,1.7701,-1.937;-2.3976,.4472,-1.5873;-.5391,-.4796,-2.5436;-.4471,.0877,-.2695;3.6507,-.9916,.7653;2.5567,2.1393,-.9842;2.3072,-.5357,-2.7416;2.4098,.4022,-2.4627;.344,2.015,1.5543;-.3824,2.6187,1.2868;1.3451,-.6676,-2.7282;.0293,1.4769,2.3173;3.7881,-.4515,1.5697;3.5218,.455,1.3113;2.2983,2.1174,-1.9306;1.328,2.135,-1.9194;-1.6664,3.4769,.3328;-1.3335,3.1858,-.5288;-2.4253,2.8773,.5052;-.4191,.2309,3.5154;.3221,-.3958,3.3517;-1.1645,-.1469,3.0088;-1.3632,-3.1136,-1.439;-.6192,-3.0128,-.8073;-1.3041,-2.3085,-1.975;1.5969,-1.5718,2.8999;2.3889,-1.118,2.5371;1.1798,-1.9497,2.0982;2.9175,2.082,.7806;1.9969,2.1407,1.1312;3.3874,2.8478,1.1334;-2.3525,-.5839,1.6409;-1.69,-.3933,.9416;-2.7876,-1.4065,1.328;-3.4046,-2.8677,.4381;-4.2196,-2.6187,-.015;-2.7313,-2.9506,-.275;.6186,-2.3587,.3728;1.5207,-2.3726,-.0111;.2782,-1.4607,.1589;3.1832,-2.0414,-.6673;2.9273,-1.511,-1.4632;3.7528,-2.7521,-.9858;-3.7435,1.6146,.6303;-3.3477,.8761,1.1418;-.0919,.8297,.2655;-3.5741,1.3363,-.2832; 0.2343989 0.1904110 0.1847184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 608 608 608 608 608 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.58D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 1.17093712e+00 -1.28021733e+00 -1.22259767e+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 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.004872172 -0.005540974 0.000105645 0.004589587 -0.003502490 0.009048031 -0.004893461 0.008850429 -0.000600219 0.006982512 -0.003562375 -0.007954239 -0.004392336 -0.001285316 -0.000832378 0.000853087 0.000793992 -0.002151565 -0.001474284 -0.000936677 0.001539719 0.001846573 -0.001967412 -0.001197797 0.000381039 -0.000335217 0.002082795 0.000581771 -0.001819573 0.000928358 -0.000268550 -0.000238903 -0.000089578 -0.001288264 0.005533938 -0.000649641 0.000244409 0.000041147 0.000255493 -0.002005275 -0.002304316 0.001095881 0.001186461 0.001936437 0.002880408 0.002619681 -0.002150959 -0.001182228 -0.001234870 0.005647999 -0.000212603 -0.001354153 -0.000743770 0.002666143 0.003843535 0.000259729 -0.000538428 -0.000997466 0.001062696 -0.000621611 -0.001743487 -0.001163807 0.002256486 0.000074627 -0.001182995 -0.001057159 0.000479344 0.004512370 -0.001733719 -0.001580350 0.001551128 -0.002936375 -0.000633388 -0.003052761 0.001342922 0.003485277 0.000619371 0.001713768 -0.003390270 -0.001502937 0.000528981 0.001579360 -0.001565512 0.000484685 0.002414445 0.002574140 -0.002702282 0.001446917 -0.000434711 0.000742592 -0.001765799 0.002358086 -0.000945353 -0.000600206 -0.002829306 -0.000085982 -0.004476321 -0.001212584 0.001187542 0.004619825 -0.001949181 -0.000036981 -0.000134555 0.000263568 -0.000130635 -0.003075192 0.000890486 -0.001118938 0.001867290 0.002397487 0.001763014 0.000946979 -0.001288458 -0.001454269 -0.003062760 -0.000257437 -0.002139059 0.000972338 -0.001701411 -0.000080567 0.001617517 0.002099432 0.003073843 -0.002141992 -0.000255631 -0.000418360 0.000849911 0.000043176 -0.000020311 0.000565771 -0.001478891 -0.001877089 -0.002083306 0.000759665 0.002829600 -0.000979547 -0.001517084 -0.002209230 0.001467321 0.001312037 -0.000341088 0.002932426 0.002273379 -0.001208225 0.009048031 0.002467968 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49919607272 -1471.49925790128 -0.000061828563 -1471.49925796670 -0.000000065417 -1471.49925859632 -0.000000629619 -1471.49925861610 -0.000000019784 -1471.49925861673 -0.000000000628 -1471.49925861704 -0.000000000308 -1471.49925862 7 1.466688387724e+03 -7.752042382302e+03 2.690097713335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT226549.900S Wed Nov 6 05:53:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.179130 -0.494297 -0.496025 -0.487765 -1.143607 0.386874 0.420150 -0.688819 0.400542 -0.940635 0.453295 0.291337 0.452751 -0.670964 0.307368 -0.742987 0.312209 -0.704787 0.300760 0.414385 -0.758957 0.410080 0.331994 -0.683439 0.395557 0.297131 -0.728893 0.357817 0.348689 -0.687957 0.389985 0.299429 -0.869004 0.418620 0.427365 -0.706226 0.300413 0.410634 -0.850817 0.427250 0.430446 -0.807175 0.428091 0.351868 -0.711171 0.416582 0.512120 0.300653 -1.00000 -24.64870 -24.64640 -24.63936 -19.12842 -19.12597 -19.12152 -19.12071 -19.11999 -19.11841 -19.11783 -19.11777 -19.11691 -19.11553 -19.11455 -19.10987 -19.10965 -19.10915 -19.10897 -6.85458 -1.19793 -1.15755 -1.15091 -1.02598 -1.02080 -1.02036 -1.01538 -1.01259 -1.00932 -1.00777 -1.00593 -1.00369 -0.99938 -0.99569 -0.99439 -0.99343 -0.98589 -0.98417 -0.57685 -0.54215 -0.53906 -0.53674 -0.53484 -0.53368 -0.53249 -0.52839 -0.52708 -0.52601 -0.52273 -0.52251 -0.51998 -0.51489 -0.51272 -0.51081 -0.49847 -0.49494 -0.44354 -0.43455 -0.42837 -0.42446 -0.42072 -0.41819 -0.41539 -0.41218 -0.40848 -0.40497 -0.39940 -0.39587 -0.39492 -0.39184 -0.38825 -0.38503 -0.37802 -0.37520 -0.37004 -0.36751 -0.35147 -0.32806 -0.32660 -0.32571 -0.32228 -0.32026 -0.31916 -0.31858 -0.31698 -0.31594 -0.31547 -0.31502 -0.31370 -0.31239 -0.31091 -0.30798 -0.00457 0.01910 0.02224 0.02853 0.05397 0.05803 0.05979 0.07048 0.07336 0.09049 0.09564 0.10149 0.10603 0.10850 0.11063 0.11564 0.11727 0.13234 0.13485 0.13938 0.14275 0.14930 0.15088 0.15151 0.15331 0.15378 0.15749 0.16487 0.16947 0.17681 0.18070 0.18409 0.18612 0.18887 0.19161 0.19480 0.19798 0.20428 0.20621 0.20720 0.21220 0.21281 0.21911 0.22322 0.22786 0.23281 0.23385 0.23896 0.24012 0.24363 0.24564 0.24608 0.25063 0.25360 0.25618 0.25882 0.26373 0.26550 0.26855 0.27206 0.27583 0.27755 0.27860 0.28107 0.28412 0.28605 0.29095 0.29138 0.29314 0.29563 0.30006 0.30271 0.30731 0.31384 0.31644 0.32131 0.32299 0.32980 0.33881 0.34458 0.35375 0.35654 0.36674 0.37148 0.37371 0.37663 0.38600 0.40552 0.41033 0.43480 0.43749 0.44864 0.45695 0.46070 0.47152 0.47831 0.48794 0.49016 0.49449 0.50355 0.51203 0.51543 0.51857 0.52036 0.52608 0.53304 0.53668 0.54678 0.55033 0.55547 0.55697 0.56268 0.56719 0.57832 0.58092 0.58470 0.59122 0.59730 0.60437 0.60687 0.60963 0.61413 0.62421 0.62670 0.63065 0.64438 0.64902 0.65290 0.65916 0.66391 0.67021 0.67873 0.69085 0.69432 0.70134 0.70606 0.71071 0.72213 0.72861 0.78444 0.79333 0.85549 0.95452 0.95584 0.96593 0.97203 0.97662 0.98428 0.98826 0.99638 1.00098 1.01084 1.01413 1.01702 1.02434 1.02632 1.03391 1.03540 1.04009 1.04447 1.04935 1.05396 1.05977 1.06434 1.07183 1.07533 1.08337 1.08997 1.09205 1.09607 1.10616 1.11203 1.11612 1.11895 1.12591 1.12948 1.13512 1.13716 1.14347 1.14972 1.15341 1.15878 1.16951 1.18259 1.19081 1.20114 1.21124 1.22660 1.23513 1.25407 1.26243 1.26926 1.28528 1.29682 1.29877 1.30068 1.30870 1.31292 1.31578 1.32649 1.33011 1.34086 1.34353 1.34443 1.35187 1.36571 1.36891 1.37592 1.37924 1.38617 1.39096 1.39376 1.39965 1.40744 1.41084 1.41633 1.42930 1.43490 1.43972 1.44337 1.45098 1.45282 1.46060 1.47662 1.48117 1.48693 1.49043 1.49455 1.49966 1.50598 1.51165 1.51777 1.52297 1.53787 1.54266 1.55314 1.56218 1.57104 1.57658 1.58133 1.58566 1.59391 1.59984 1.61683 1.62286 1.63619 1.64048 1.65106 1.66423 1.67093 1.67681 1.68885 1.69047 1.69588 1.70845 1.71123 1.71415 1.72267 1.73153 1.73898 1.74701 1.75710 1.76460 1.77600 1.78442 1.80837 1.81477 1.82165 1.82412 1.83527 1.85187 1.85951 1.87730 1.88771 2.03593 2.04180 2.04830 2.06650 2.10893 2.11934 2.17148 2.17372 2.19930 2.20833 2.23336 2.24336 2.25982 2.28068 2.28702 2.29795 2.30420 2.31505 2.32092 2.32586 2.34611 2.35176 2.37088 2.37622 2.39666 2.39942 2.41296 2.42061 2.42574 2.45381 2.45873 2.48278 2.48621 2.50062 2.55568 2.57333 2.59645 2.60819 2.64881 2.66961 2.68173 2.68994 2.69531 2.71277 2.71830 2.72515 2.73454 2.73884 2.74456 2.74696 2.76219 2.76469 2.76952 2.79536 2.80104 2.81669 2.82129 2.82500 2.83686 2.86144 2.87181 2.88652 2.92125 2.98720 3.07235 3.07576 3.08214 3.08671 3.09153 3.09818 3.10226 3.10353 3.11500 3.11686 3.12561 3.12962 3.13272 3.13455 3.14367 3.14806 3.15229 3.15653 3.15887 3.16146 3.16397 3.16557 3.17121 3.17666 3.17916 3.18579 3.18866 3.19509 3.21410 3.24227 3.25666 3.30601 3.31440 3.31990 3.32575 3.34358 3.34906 3.35024 3.35277 3.35868 3.36310 3.37040 3.37274 3.38679 3.40661 3.59488 3.68946 3.69318 3.69976 3.71047 3.71914 3.72208 3.73576 3.74582 3.74826 3.75589 3.76267 3.77657 3.78978 3.81488 3.81836 3.82260 3.83390 3.84234 3.85207 3.86535 3.88324 3.91201 3.92039 3.92469 3.92727 3.93483 3.93786 3.94132 3.94605 3.94994 3.95378 3.95761 3.96238 3.96721 3.97285 3.97874 3.99351 4.03291 4.10443 4.21533 4.23008 4.38592 4.66302 4.67024 5.02157 5.02924 5.03373 5.03703 5.04395 5.04617 5.05450 5.06045 5.06361 5.07781 5.08344 5.13714 5.14335 5.21282 5.24264 5.36966 5.39363 5.40470 5.40762 5.41636 5.42403 5.43917 5.45069 5.45255 5.47418 5.48613 5.49219 5.51316 5.52983 5.54558 5.66252 5.66863 5.67512 5.67956 5.68160 5.69296 5.70072 5.70937 5.71634 5.72431 5.73557 5.74081 5.74674 5.77237 5.81893 6.39916 6.41091 6.42718 6.45009 6.47607 6.50872 6.56520 6.64838 6.68887 14.60044 49.89831 49.90824 49.90968 49.91955 49.92317 49.92510 49.93118 49.93461 49.93622 49.94565 49.95197 49.96821 49.97755 49.98203 50.01883 66.85652 66.86688 66.88423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.196475 -0.476582 -0.523052 -0.490732 -1.125440 0.387190 0.401266 -0.708939 0.383391 -0.894701 0.429203 0.308866 0.427761 -0.785162 0.402841 -0.720808 0.306025 -0.689143 0.309551 0.368108 -0.770908 0.396133 0.357875 -0.655932 0.366804 0.294517 -0.763304 0.378837 0.363425 -0.754459 0.419595 0.342644 -0.868901 0.433669 0.437216 -0.715570 0.305765 0.395796 -0.883134 0.439323 0.457993 -0.795665 0.427789 0.345598 -0.658307 0.374690 0.528059 0.294334 -1.00000 1.07312264e+00 3.02585864e-01 -1.53281020e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7276 0.7691 -3.8960 4.8177 -155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139 10.6606 8.1090 -18.7696 7.2167 4.5982 13.6139 -5.4437 14.2673 -79.1758 110.9532 -41.6496 -50.4338 -39.3673 20.7882 -11.5591 55.6390 -4126.9777 -3215.5494 -3150.6102 217.4558 36.9775 -39.8791 43.9491 66.6469 80.6179 -1074.0753 -1276.6075 -983.4176 178.6800 70.7787 25.2672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4992586 3.017E-9 7.751E-6 -16.2907369,7.2186894,9.0720475,-4.9619806,-3.5431565,-7.2662356 C01 [X(B1F3H29O15)] 1.8050602 -0.5781768 -0.0112539 -0.000005956 0.000025988 0.000018337 -0.000006621 -0.000007439 -0.000004284 -0.000000624 -0.000015661 0.000003934 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Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF36 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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Optimization 14H2OBF3OH CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF36/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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 9 10 10 10 10 11 13 14 14 16 18 18 20 21 21 22 24 24 24 25 27 27 30 30 33 33 33 35 36 36 39 39 40 42 42 45 45 2 3 4 5 34 41 47 14 42 16 30 9 12 43 16 11 13 31 47 18 21 15 28 17 19 20 45 22 23 27 25 26 38 39 28 29 31 32 34 35 46 36 37 38 40 41 42 43 44 46 48 1.4344 1.4256 1.4371 1.4288 1.8008 1.7627 0.9813 0.9786 1.8366 0.9812 1.8023 0.9839 0.9712 1.7234 1.7992 0.9816 0.9852 1.7108 1.8045 1.8153 1.7859 0.9795 1.8269 0.9705 0.9685 0.9825 1.8297 0.9844 0.9772 1.7923 0.9812 0.969 1.8036 1.831 0.9823 0.9795 0.9868 0.9652 0.982 0.9819 1.8361 1.8187 0.9651 0.9843 0.9805 0.9839 1.8178 0.9901 0.9649 0.9816 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 34 34 41 9 9 12 11 11 11 13 13 31 6 6 15 7 7 9 11 11 19 13 13 22 25 25 26 22 22 28 7 7 31 34 34 35 35 35 37 25 25 40 6 6 6 40 40 43 20 20 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 41 47 41 47 47 12 43 43 13 31 47 31 47 47 15 28 28 9 17 17 19 20 20 22 23 23 26 38 38 28 29 29 31 32 32 35 46 46 37 38 38 40 41 41 40 43 44 43 44 44 46 48 48 107.3703 108.4764 111.7908 106.0063 113.0744 109.8588 114.5804 126.621 115.0575 83.4504 94.881 112.507 103.2305 106.96 105.6259 108.0946 127.0362 91.7551 122.6988 96.729 96.0265 104.8183 97.2607 105.6111 106.8697 104.5807 94.7379 94.722 99.5312 103.7794 98.251 96.5104 104.0046 102.9751 98.6484 109.1595 111.3149 99.0107 102.6635 99.1614 115.4811 106.0883 103.5657 91.0174 109.8402 107.9988 100.9601 105.0304 111.3745 87.2503 104.2483 93.1753 112.7505 121.8846 98.7067 121.6577 106.3691 105.3276 90.4483 101.7962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 5 14 16 8 10 10 18 21 24 14 10 5 33 24 39 5 8 33 5 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 47 6 7 9 11 13 20 22 25 28 31 34 35 38 40 41 43 46 47 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 10 42 30 16 18 21 45 27 39 27 30 33 36 36 42 39 42 45 10 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 6 1 5 1 1 6 1 1 1 1 6 13 1 1 2 6 5 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1903 170.5915 163.9121 170.264 171.9567 174.8751 165.3047 173.3835 172.7044 175.5657 168.5456 179.843 171.119 184.3686 172.9734 163.7091 182.5331 185.7467 179.4743 181.7044 184.8727 185.6689 181.6919 182.2187 175.4787 171.2083 172.2484 178.0008 177.9003 187.0025 172.7287 181.0528 179.7345 176.8562 192.9735 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 2 2 2 3 3 3 4 4 4 1 1 1 34 34 34 41 41 41 1 1 41 41 47 47 1 1 34 34 47 47 12 12 43 43 9 9 9 12 12 12 13 13 31 31 47 47 11 11 31 31 47 47 11 11 13 13 47 47 6 6 15 15 15 15 15 28 28 28 9 9 17 17 11 11 19 19 13 13 23 23 25 25 26 26 26 26 38 38 34 34 46 46 34 34 35 35 25 25 25 41 41 41 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 39 39 39 39 39 39 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 33 33 33 33 33 33 39 39 39 39 39 39 16 16 16 16 42 42 42 42 42 42 18 18 18 18 18 18 21 21 21 21 21 21 30 30 30 30 30 30 27 27 27 27 42 42 42 42 42 42 30 30 30 30 45 45 45 45 27 27 27 27 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 45 42 42 42 42 42 42 34 41 47 34 41 47 34 41 47 11 13 31 11 13 31 11 13 31 35 46 35 46 35 46 25 40 25 40 25 40 7 17 7 17 6 40 44 6 40 44 19 20 19 20 19 20 22 23 22 23 22 23 7 32 7 32 7 32 22 29 22 29 40 43 44 40 43 44 31 32 31 32 46 48 46 48 28 29 28 29 35 37 35 37 40 41 40 41 37 38 37 38 20 48 20 48 6 43 44 6 43 44 124.6448 -134.7704 16.1543 3.3265 103.9114 -105.1639 -114.8727 -14.2878 136.6369 35.9959 144.2043 -92.1186 -80.7137 27.4948 151.1719 -162.523 -54.3145 69.3626 66.0812 -44.5346 -61.951 -172.5669 -174.2687 75.1155 -33.2784 77.4261 81.8124 -167.4831 173.9217 -75.3738 103.0421 -2.7273 -6.2022 -111.9717 3.3937 98.646 -135.0469 -104.9804 -9.7281 116.579 -134.3195 -30.5043 51.2449 155.06 -40.529 63.2861 161.3234 56.7359 -28.4104 -132.9979 69.0332 -35.5544 -51.3678 68.9481 142.3415 -97.3426 42.7422 163.058 -119.3089 -16.7106 -12.7591 89.8392 -90.7099 9.0763 139.6463 16.2634 116.0497 -113.3803 -101.0594 146.2861 -2.6383 -115.2929 -2.5543 -104.1723 93.635 -7.983 27.6572 -78.993 125.6972 19.047 46.8231 159.3794 -59.5761 52.9802 -71.0527 31.0544 179.0807 -78.8122 -99.2747 9.1134 -6.0502 102.3379 -47.9522 42.8492 -150.8395 -60.0381 165.0173 52.018 -63.9921 74.4833 -38.516 -154.5261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00084 0.00098 0.00121 0.00128 0.00165 0.00194 0.00231 0.00239 0.00305 0.00308 0.00318 0.00361 0.00377 0.00404 0.00425 0.00454 0.00460 0.00495 0.00563 0.00584 0.00591 0.00619 0.00673 0.00700 0.00717 0.00723 0.00768 0.00837 0.00856 0.00907 0.00926 0.00954 0.01014 0.01022 0.01047 0.01078 0.01097 0.01134 0.01173 0.01212 0.01249 0.01272 0.01293 0.01328 0.01373 0.01399 0.01444 0.01467 0.01477 0.01511 0.01544 0.01581 0.01601 0.01647 0.01667 0.01690 0.01722 0.01744 0.01796 0.01866 0.01901 0.01931 0.01979 0.02037 0.02165 0.02202 0.02252 0.02354 0.02375 0.02556 0.02831 0.03005 0.03123 0.03525 0.03663 0.03787 0.04002 0.04311 0.04326 0.04683 0.05143 0.05363 0.05680 0.05901 0.06034 0.06294 0.06372 0.06790 0.06951 0.07315 0.07420 0.07465 0.07806 0.08068 0.10313 0.11429 0.13813 0.15060 0.16974 0.19751 0.20263 0.24843 0.27744 0.28316 0.34549 0.36597 0.39791 0.40511 0.41912 0.42391 0.43312 0.43428 0.44429 0.44575 0.44684 0.44767 0.45028 0.45526 0.45685 0.45808 0.46457 0.46506 0.46814 0.46913 0.47008 0.47095 0.48960 0.49550 0.49673 0.50458 0.50872 0.51017 0.52653 0.52725 0.52751 0.56282 0.65491 Angle between quadratic step and forces= 71.17 degrees. 1 2 3 0.00075515 0.00000150 0.00000000 0.00000141 0.00000067 0.00000067 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 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 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 2.71055 2.69394 2.71568 2.70007 3.40301 3.33096 1.85436 1.84932 3.47060 1.85424 3.40578 1.85931 1.83522 3.25671 3.40007 1.85497 1.86178 3.23302 3.40993 3.43042 3.37482 1.85099 3.45241 1.83402 1.83011 1.85659 3.45758 1.86016 1.84668 3.38690 1.85422 1.83106 3.40838 3.46016 1.85628 1.85098 1.86487 1.82397 1.85570 1.85544 3.46971 3.43676 1.82385 1.86004 1.85280 1.85922 3.43510 1.87098 1.82344 1.85502 1.83274 1.87396 1.89327 1.95112 1.85016 1.97352 1.91740 1.99981 2.20995 2.00813 1.45648 1.65599 1.96362 1.80171 1.86680 1.84352 1.88661 2.21720 1.60143 2.14150 1.68824 1.67598 1.82943 1.69752 1.84326 1.86523 1.82528 1.65349 1.65321 1.73715 1.81129 1.71480 1.68442 1.81522 1.79725 1.72174 1.90519 1.94281 1.72806 1.79182 1.73069 2.01553 1.85159 1.80756 1.58855 1.91707 1.88493 1.76209 1.83313 1.94385 1.52280 1.81948 1.62622 1.96787 2.12729 1.72276 2.12333 1.85649 1.83831 1.57862 1.77668 3.06106 3.05765 2.97738 2.86081 2.97167 3.00121 3.05215 2.88511 3.02611 3.01426 3.06420 2.94168 3.13885 2.98659 3.21784 3.01895 2.85726 3.18580 3.24189 3.13242 3.17134 3.22664 3.24053 3.17112 3.18032 3.06268 2.98815 3.00630 3.10670 3.10495 3.26381 3.01468 3.15997 3.13696 3.08672 3.36802 2.17546 -2.35219 0.28195 0.05806 1.81360 -1.83546 -2.00491 -0.24937 2.38476 0.62825 2.51684 -1.60777 -1.40872 0.47987 2.63845 -2.83656 -0.94797 1.21061 1.15334 -0.77728 -1.08125 -3.01186 -3.04156 1.31101 -0.58082 1.35134 1.42790 -2.92313 3.03551 -1.31552 1.79842 -0.04760 -0.10825 -1.95427 0.05923 1.72170 -2.35701 -1.83225 -0.16979 2.03469 -2.34432 -0.53240 0.89439 2.70631 -0.70736 1.10455 2.81562 0.99023 -0.49585 -2.32125 1.20486 -0.62054 -0.89654 1.20337 2.48433 -1.69895 0.74599 2.84590 -2.08233 -0.29166 -0.22269 1.56799 -1.58319 0.15841 2.43729 0.28385 2.02545 -1.97886 -1.76382 2.55317 -0.04605 -2.01224 -0.04458 -1.81815 1.63424 -0.13933 0.48271 -1.37869 2.19383 0.33243 0.81722 2.78170 -1.03980 0.92468 -1.24010 0.54200 3.12555 -1.37553 -1.73267 0.15906 -0.10560 1.78613 -0.83692 0.74786 -2.63265 -1.04786 2.88010 0.90789 -1.11687 1.29998 -0.67223 -2.69699 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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1.78589 -0.83731 0.74767 -2.63274 -1.04777 2.88105 0.90756 -1.11477 1.30063 -0.67286 -2.69519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004438 0.000755 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.541612e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2123.8024149871 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0595265809 PCM SMD-Coulomb. 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0.2343989 0.1904110 0.1847184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.58D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49925861709 -1471.49925862 1 1.466688398042e+03 -7.752042380192e+03 2.690097700906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.29D+01 1.13D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.12D+00 1.30D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.57D-02 1.46D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.60D-04 6.98D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.72D-07 3.34D-05. 92 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.03D-10 1.04D-06. 8 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.73D-13 3.73D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.29D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 823 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.349 0.481 189.204 1.103 -0.159 186.332 179.419 0.607 175.727 1.170 0.170 173.873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28792.900S Wed Nov 6 06:53:38 2024 -24.64870 -24.64640 -24.63936 -19.12842 -19.12597 -19.12152 -19.12071 -19.11999 -19.11841 -19.11783 -19.11777 -19.11692 -19.11553 -19.11455 -19.10987 -19.10965 -19.10915 -19.10898 -6.85458 -1.19793 -1.15755 -1.15091 -1.02598 -1.02080 -1.02036 -1.01538 -1.01259 -1.00932 -1.00777 -1.00593 -1.00369 -0.99938 -0.99569 -0.99439 -0.99343 -0.98589 -0.98417 -0.57685 -0.54215 -0.53906 -0.53674 -0.53484 -0.53368 -0.53249 -0.52839 -0.52708 -0.52601 -0.52273 -0.52251 -0.51998 -0.51489 -0.51272 -0.51081 -0.49847 -0.49494 -0.44354 -0.43455 -0.42837 -0.42446 -0.42072 -0.41819 -0.41539 -0.41218 -0.40848 -0.40497 -0.39940 -0.39587 -0.39492 -0.39184 -0.38825 -0.38503 -0.37802 -0.37520 -0.37004 -0.36751 -0.35147 -0.32806 -0.32660 -0.32571 -0.32228 -0.32026 -0.31916 -0.31858 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49.93461 49.93622 49.94565 49.95197 49.96821 49.97755 49.98203 50.01883 66.85652 66.86688 66.88423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.196475 -0.476582 -0.523052 -0.490731 -1.125440 0.387190 0.401266 -0.708939 0.383391 -0.894702 0.429203 0.308866 0.427762 -0.785162 0.402841 -0.720808 0.306025 -0.689143 0.309551 0.368108 -0.770908 0.396133 0.357875 -0.655932 0.366804 0.294517 -0.763305 0.378837 0.363425 -0.754460 0.419595 0.342644 -0.868901 0.433669 0.437216 -0.715570 0.305765 0.395796 -0.883134 0.439323 0.457993 -0.795665 0.427789 0.345598 -0.658307 0.374690 0.528059 0.294335 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.196475 -0.476582 -0.523052 -0.490731 -0.597381 -0.016682 -0.037737 0.004869 -0.013517 -0.011484 -0.016900 0.005389 -0.021043 0.007779 0.001983 -0.014009 0.014182 -0.022278 0.010718 -1.00000 1.07312294e+00 3.02584908e-01 -1.53280980e+00 1.92348727e+02 4.81306461e-01 1.89204338e+02 1.10319633e+00 -1.59202504e-01 1.86332119e+02 -6.9987 -0.0006 0.0002 0.0004 6.0037 7.8452 32.7139 36.9894 42.3595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6051 36.9755 42.2567 47.0954 48.4223 49.5345 54.3455 58.4042 60.1848 61.9165 65.3388 71.3027 75.4118 79.2091 81.4550 85.6204 89.5631 113.6769 117.4756 135.7345 144.5267 144.9536 150.2193 159.5094 166.6614 171.3581 180.8407 190.0066 193.3460 197.4338 203.5540 207.0666 207.8968 211.5339 217.7112 230.0914 234.8573 236.5402 241.3174 250.9778 257.5032 264.9535 276.3810 292.2093 315.5942 336.1071 354.0986 376.9628 392.4309 408.9005 411.0498 416.7909 422.3215 430.9145 446.0012 473.4825 495.4430 498.7818 501.4468 506.7441 513.1184 519.2289 536.6635 541.1125 557.4972 566.4243 572.7932 592.5147 620.8709 622.8157 628.0342 635.1380 653.8506 657.5338 669.7899 674.4342 716.9397 725.4168 738.6050 740.5496 748.0449 758.7310 767.4012 772.0110 781.9441 808.4831 828.3858 840.9164 854.3430 866.4392 873.3701 909.7471 928.5275 1060.1654 1228.2482 1581.9792 1603.1400 1623.1582 1626.5522 1634.3084 1639.4548 1644.6182 1647.2075 1653.0015 1658.7896 1661.6149 1663.3197 1669.1668 1673.1376 3272.7031 3319.8484 3358.5556 3387.9818 3395.8987 3401.6441 3414.1068 3419.4095 3444.1829 3446.5307 3456.5133 3467.5783 3477.7188 3483.1705 3488.9559 3500.0772 3508.5766 3515.6922 3537.4701 3544.2566 3572.7576 3709.8060 3717.2818 3741.4743 3760.3855 3768.2989 3828.0445 3830.0820 3832.0907 5.4904 6.7548 7.4630 6.9593 7.0175 6.7802 6.8651 7.4424 7.1028 7.5153 7.4751 6.9801 7.7220 8.4990 6.9915 7.6932 7.1483 6.5481 7.1754 6.8925 6.6113 7.4603 7.0032 7.0933 7.0494 5.5261 6.2697 4.6634 4.8072 4.8464 6.7903 4.4577 5.4911 5.3902 2.6851 4.9663 5.0031 4.0787 2.5864 4.1686 2.2541 3.1630 5.6403 5.3782 1.2036 6.6849 1.1068 5.0953 1.1572 1.0401 1.0615 1.0728 1.0860 1.0647 1.1187 1.1109 3.1565 1.9158 1.0547 1.4658 1.4956 2.7771 1.0388 1.2548 1.0475 1.0723 1.0593 1.0399 1.0575 1.0428 1.0414 1.0463 1.0590 1.0500 1.0575 1.0596 1.0542 1.0773 4.8121 1.0998 1.0600 1.0572 1.0560 1.0548 1.0689 1.0752 1.0589 1.0677 1.0689 1.0441 1.0871 3.8406 7.5501 11.1699 1.1907 1.0744 1.0735 1.0734 1.0711 1.0723 1.0706 1.0784 1.0751 1.0726 1.0733 1.0703 1.0710 1.0712 1.0680 1.0666 1.0608 1.0650 1.0647 1.0621 1.0610 1.0643 1.0692 1.0668 1.0569 1.0739 1.0732 1.0667 1.0721 1.0637 1.0632 1.0719 1.0565 1.0735 1.0709 1.0669 1.0658 1.0680 1.0651 1.0663 1.0669 1.0668 1.0669 1.0667 0.0034 0.0054 0.0079 0.0091 0.0097 0.0098 0.0119 0.0150 0.0152 0.0170 0.0188 0.0209 0.0259 0.0314 0.0273 0.0332 0.0338 0.0499 0.0583 0.0748 0.0814 0.0924 0.0931 0.1063 0.1154 0.0956 0.1208 0.0992 0.1059 0.1113 0.1658 0.1126 0.1398 0.1421 0.0750 0.1549 0.1626 0.1345 0.0887 0.1547 0.0881 0.1308 0.2538 0.2706 0.0706 0.4449 0.0818 0.4266 0.1050 0.1025 0.1057 0.1098 0.1141 0.1165 0.1311 0.1467 0.4565 0.2808 0.1563 0.2218 0.2320 0.4411 0.1763 0.2165 0.1918 0.2027 0.2048 0.2151 0.2402 0.2383 0.2420 0.2487 0.2668 0.2675 0.2795 0.2840 0.3193 0.3340 1.5467 0.3554 0.3495 0.3586 0.3664 0.3704 0.3851 0.4141 0.4281 0.4448 0.4597 0.4618 0.4886 1.8728 3.8352 7.3968 1.0583 1.5842 1.6255 1.6663 1.6696 1.6874 1.6954 1.7185 1.7187 1.7268 1.7400 1.7410 1.7458 1.7585 1.7615 6.7310 6.8883 7.0778 7.2003 7.2162 7.2337 7.3092 7.3660 7.4559 7.3972 7.5593 7.6028 7.6011 7.6635 7.6285 7.6736 7.7742 7.6936 7.9150 7.9260 8.0237 8.6426 8.6947 8.7850 8.8833 8.9263 9.2109 9.2210 9.2294 4.1442 3.4548 2.1568 1.7232 1.7833 1.5877 1.7302 1.1916 3.6338 0.6669 4.2952 8.5987 1.4679 4.9193 4.0618 6.5840 4.0572 4.6869 6.7184 12.5105 1.2710 31.3693 24.6840 17.4401 16.1396 86.6457 48.6811 51.3013 28.2308 32.5529 7.5716 41.3521 17.1299 25.7281 105.4007 162.0731 42.1973 124.3576 17.3888 11.9210 100.5466 53.2125 23.1757 11.5400 203.8989 20.8938 89.1135 33.5084 17.1514 71.7063 18.2013 11.1251 294.4926 102.9021 21.7486 70.0587 41.2554 10.0225 56.7099 71.2854 28.7788 97.1309 72.8472 149.2799 76.5071 117.1094 249.4791 40.0563 71.7693 161.9532 124.4930 8.7993 451.6509 26.5428 155.4773 768.9849 238.6254 95.2654 194.6643 232.6562 227.2523 477.8444 331.2953 334.0138 475.5067 357.9571 122.4656 79.4567 161.2982 248.6226 166.3998 515.1720 646.8326 789.1085 185.3535 173.2530 144.6537 159.8334 23.3216 156.8789 137.5267 340.9845 249.1795 288.9105 61.1738 44.6360 109.9097 68.7495 71.7422 1413.8657 1244.8035 809.6706 200.6840 1014.8478 2859.5782 1143.4674 210.6537 2917.9502 262.6601 698.5133 1998.9243 1159.1342 86.4151 695.0383 535.7139 1324.9504 171.0121 1054.6045 538.4552 403.8298 123.5818 803.2484 243.5878 265.0345 265.8873 124.5865 126.7371 122.5664 -0.03 0.02 -0.05 0.03 0.01 -0.04 -0.03 0.07 -0.08 -0.04 0.00 -0.03 -0.07 0.01 -0.04 0.01 -0.03 0.02 0.03 -0.00 0.10 -0.02 0.06 -0.01 -0.02 0.05 0.02 0.01 -0.03 -0.04 0.03 -0.00 -0.03 -0.02 0.05 -0.01 -0.00 -0.02 -0.03 0.01 -0.07 0.05 0.02 -0.05 0.08 0.02 0.02 0.10 0.02 0.03 0.11 0.05 0.04 -0.03 0.05 0.04 -0.03 0.04 0.05 -0.04 -0.04 -0.02 -0.04 -0.05 -0.03 -0.04 -0.04 0.01 -0.06 -0.04 -0.02 0.05 0.00 0.01 -0.01 -0.11 -0.02 0.04 -0.06 -0.05 -0.04 -0.04 -0.06 0.00 -0.04 -0.02 -0.06 0.05 -0.04 0.10 0.03 -0.03 0.06 0.04 -0.04 0.12 -0.06 0.05 -0.03 -0.07 0.03 -0.05 0.01 -0.02 0.07 0.17 -0.22 0.31 0.03 -0.53 0.41 0.08 -0.15 0.22 0.02 0.05 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2123.8024149871 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0595265809 PCM SMD-Coulomb. 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8.036530 7.398655 8.903962 2.787389 3.052216 1.818653 0.000000 4.728137 6.039113 3.897670 4.951339 4.649876 8.074593 8.336446 7.373766 7.685459 6.690342 6.621935 6.491123 6.345650 8.445824 8.434227 8.281526 7.549871 6.617942 6.502828 5.804868 5.918463 6.074829 4.958559 3.229870 3.707612 3.526796 6.589722 7.241433 5.836736 8.583036 7.912689 9.437563 3.220090 3.502393 2.307322 0.965141 0.000000 4.041052 5.462093 3.657683 4.007223 3.801150 6.756470 7.373773 6.107512 6.515970 6.120559 6.242945 5.277043 5.826154 7.221550 7.294874 7.329551 6.711560 6.543485 6.298776 5.887885 5.462213 5.385489 4.593404 1.803636 2.179017 2.310654 5.542020 6.122316 4.683027 7.638746 7.089024 8.546500 3.068554 3.017369 2.226435 0.984293 1.546949 0.000000 3.761518 4.871552 4.562051 3.657382 2.744591 3.349126 5.082254 3.984254 4.344100 4.538777 5.158653 3.606126 4.340505 3.887867 4.150400 5.306808 5.094153 6.267132 5.946852 6.057884 4.202239 3.579747 3.875541 2.789301 1.831035 3.035056 2.821725 3.058953 1.859870 5.017060 4.766434 5.945703 3.685860 3.084788 3.663470 4.055835 4.860730 3.462916 0.000000 4.072646 5.013032 5.078161 3.773454 3.160920 2.654644 4.730438 3.383532 3.807935 4.804803 5.497187 3.212539 4.739645 3.366146 3.707890 4.944566 4.898621 6.670227 6.269748 6.587701 4.793492 4.080803 4.613423 3.302187 2.371201 3.440925 3.020104 2.970044 2.178131 4.735122 4.679860 5.660956 4.574946 3.890183 4.613815 4.970442 5.745564 4.299134 0.980458 0.000000 2.855379 3.937748 3.721446 2.988981 1.762666 3.458567 4.411147 3.658638 3.858397 3.745934 4.283702 3.178540 3.653767 3.915116 3.939363 4.609741 4.283748 5.309591 4.965957 5.123159 3.822813 3.365969 3.453858 2.824811 2.036620 2.788557 3.043676 3.198136 2.193780 4.461304 4.107198 5.401791 3.144162 2.371862 3.281550 3.952296 4.647770 3.386012 0.983858 1.550520 0.000000 4.928725 5.479597 6.179314 4.451357 4.227273 1.836565 4.239181 2.708721 3.129350 5.426884 6.184510 3.084341 5.588666 2.810331 3.203338 4.435535 4.738256 7.414163 6.909617 7.551330 5.969546 5.200622 6.000437 4.734403 3.926977 4.681549 3.932153 3.428057 3.416128 4.378283 4.704401 5.214199 6.172217 5.390057 6.327267 6.730826 7.453902 5.996780 2.785618 1.817778 3.075524 0.000000 4.369902 4.799472 5.674817 3.774434 3.920079 2.399918 3.700192 1.723374 2.219758 5.311501 5.964162 2.194261 5.623018 3.326035 3.452062 3.712046 4.007350 7.014748 6.409939 7.195935 6.246604 5.586995 6.213088 4.580012 3.906741 4.336128 4.561854 4.055465 3.991210 4.236145 4.575102 5.094446 6.194473 5.324630 6.360914 6.748947 7.375802 5.958455 3.069130 2.197602 3.106696 0.990080 0.000000 5.740440 6.309653 6.958754 5.100113 5.120205 2.485190 5.035520 3.175741 3.732972 6.387332 7.149151 3.630200 6.531438 3.438732 3.951666 5.169161 5.534873 8.361044 7.831871 8.490101 6.823839 6.011339 6.850106 5.148722 4.383373 5.171784 4.597798 4.115963 4.095753 5.214103 5.612877 5.998611 6.991132 6.237234 7.066882 7.298608 8.032439 6.525926 3.438585 2.465068 3.879575 0.964922 1.565188 0.000000 3.707621 4.105638 2.844705 4.972664 3.742657 7.841241 6.524880 7.252861 6.992775 4.209673 3.568798 6.510141 4.135058 7.866119 7.388662 6.581349 5.700158 2.805564 3.101680 1.829672 4.614119 5.289304 3.925721 5.683625 5.765482 5.303686 6.619949 6.979214 6.252821 6.679046 5.786137 7.254149 2.790986 2.888847 3.244676 4.499174 4.308628 4.762966 5.906035 6.634776 5.084657 7.939068 7.658417 8.824657 0.000000 3.610430 4.259434 2.921450 4.827861 3.320706 7.253185 6.401376 7.003702 6.809227 3.885344 3.442535 6.275566 3.625894 7.270875 6.884486 6.546597 5.728709 3.200890 3.490394 2.293653 3.824571 4.468691 3.049396 5.149420 5.134927 4.902303 5.790720 6.231584 5.422046 6.390438 5.492187 7.017756 1.836094 2.097516 2.357753 3.809763 3.783154 4.126924 5.175625 5.965265 4.424264 7.378177 7.201397 8.252783 0.981634 0.000000 2.047453 2.437053 2.982493 3.131305 0.981286 4.192176 3.208137 4.082005 3.726174 1.804458 2.080413 3.642722 2.154838 4.289148 3.780585 3.492043 2.914440 3.080803 2.779179 3.113618 3.320789 3.346301 3.103149 4.480009 4.024078 4.041930 3.944483 3.886898 3.563798 3.300055 2.613670 4.114785 3.000007 2.122851 3.660046 4.967280 5.385900 4.642082 3.268315 3.596006 2.322529 4.454143 4.193202 5.401574 3.752738 3.371976 0.000000 3.021633 3.479780 1.968644 4.197386 3.367104 7.662655 6.222744 6.643588 6.436545 4.380426 3.781081 5.847408 4.445946 7.799410 7.325983 6.148909 5.229309 2.932792 2.915747 2.077515 5.060150 5.602912 4.340841 5.101480 5.283979 4.615144 6.732575 7.038091 6.250435 6.620294 5.803711 7.263126 2.980181 2.835719 3.276804 4.268722 4.016296 4.368996 5.626875 6.307606 4.781075 7.564174 7.194936 8.419739 0.969846 1.514417 3.561332 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9727,.4587,-1.5452;-.5433,1.7701,-1.937;-2.3976,.4472,-1.5873;-.5391,-.4796,-2.5436;-.4471,.0877,-.2695;3.6507,-.9916,.7653;2.5567,2.1393,-.9842;2.3072,-.5357,-2.7416;2.4098,.4022,-2.4627;.344,2.015,1.5543;-.3824,2.6187,1.2868;1.3451,-.6676,-2.7282;.0293,1.4769,2.3173;3.7881,-.4515,1.5697;3.5218,.455,1.3113;2.2983,2.1174,-1.9306;1.328,2.135,-1.9194;-1.6664,3.4769,.3328;-1.3335,3.1858,-.5288;-2.4253,2.8773,.5052;-.4191,.2309,3.5154;.3221,-.3958,3.3517;-1.1645,-.1469,3.0088;-1.3632,-3.1136,-1.439;-.6192,-3.0128,-.8073;-1.3041,-2.3085,-1.975;1.5969,-1.5718,2.8999;2.3889,-1.118,2.5371;1.1798,-1.9497,2.0982;2.9175,2.082,.7806;1.9969,2.1407,1.1312;3.3874,2.8478,1.1334;-2.3525,-.5839,1.6409;-1.69,-.3933,.9416;-2.7876,-1.4065,1.328;-3.4046,-2.8677,.4381;-4.2196,-2.6187,-.015;-2.7313,-2.9506,-.275;.6186,-2.3587,.3728;1.5207,-2.3726,-.0111;.2782,-1.4607,.1589;3.1832,-2.0414,-.6673;2.9273,-1.511,-1.4632;3.7528,-2.7521,-.9858;-3.7435,1.6146,.6303;-3.3477,.8761,1.1418;-.0919,.8297,.2655;-3.5741,1.3363,-.2832; 0.2343989 0.1904110 0.1847184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.58D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49925861709 -1471.49925862 1 1.466688383841e+03 -7.752042376030e+03 2.690097710945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT253.200S Wed Nov 6 06:54:11 2024 -24.64870 -24.64640 -24.63936 -19.12842 -19.12598 -19.12152 -19.12071 -19.11999 -19.11841 -19.11783 -19.11777 -19.11691 -19.11553 -19.11455 -19.10987 -19.10965 -19.10915 -19.10897 -6.85458 -1.19793 -1.15755 -1.15091 -1.02598 -1.02080 -1.02036 -1.01538 -1.01259 -1.00932 -1.00777 -1.00593 -1.00369 -0.99938 -0.99569 -0.99439 -0.99343 -0.98589 -0.98417 -0.57685 -0.54215 -0.53906 -0.53674 -0.53484 -0.53368 -0.53249 -0.52839 -0.52708 -0.52601 -0.52273 -0.52251 -0.51998 -0.51489 -0.51272 -0.51081 -0.49847 -0.49494 -0.44354 -0.43455 -0.42837 -0.42446 -0.42072 -0.41819 -0.41539 -0.41218 -0.40848 -0.40497 -0.39940 -0.39587 -0.39492 -0.39184 -0.38825 -0.38503 -0.37802 -0.37520 -0.37004 -0.36751 -0.35147 -0.32806 -0.32660 -0.32571 -0.32228 -0.32026 -0.31916 -0.31858 -0.31698 -0.31594 -0.31547 -0.31502 -0.31370 -0.31239 -0.31091 -0.30798 -0.00457 0.01910 0.02224 0.02853 0.05397 0.05803 0.05979 0.07048 0.07336 0.09049 0.09564 0.10149 0.10603 0.10850 0.11063 0.11564 0.11727 0.13234 0.13485 0.13938 0.14275 0.14930 0.15088 0.15151 0.15331 0.15378 0.15749 0.16487 0.16947 0.17681 0.18070 0.18409 0.18612 0.18887 0.19161 0.19480 0.19798 0.20428 0.20621 0.20720 0.21220 0.21281 0.21911 0.22322 0.22786 0.23281 0.23385 0.23896 0.24012 0.24363 0.24564 0.24608 0.25063 0.25360 0.25618 0.25882 0.26373 0.26550 0.26855 0.27206 0.27583 0.27755 0.27860 0.28107 0.28412 0.28605 0.29095 0.29138 0.29314 0.29563 0.30006 0.30271 0.30731 0.31384 0.31644 0.32131 0.32299 0.32980 0.33881 0.34458 0.35375 0.35654 0.36674 0.37148 0.37371 0.37663 0.38600 0.40552 0.41033 0.43480 0.43749 0.44864 0.45695 0.46070 0.47152 0.47831 0.48794 0.49016 0.49449 0.50355 0.51203 0.51543 0.51857 0.52036 0.52608 0.53304 0.53668 0.54678 0.55033 0.55547 0.55697 0.56268 0.56719 0.57832 0.58092 0.58470 0.59122 0.59730 0.60437 0.60687 0.60963 0.61413 0.62421 0.62670 0.63065 0.64438 0.64902 0.65290 0.65916 0.66391 0.67021 0.67873 0.69085 0.69432 0.70134 0.70606 0.71071 0.72213 0.72861 0.78444 0.79333 0.85549 0.95452 0.95584 0.96593 0.97203 0.97662 0.98428 0.98826 0.99638 1.00098 1.01084 1.01413 1.01702 1.02434 1.02632 1.03391 1.03540 1.04009 1.04447 1.04935 1.05396 1.05977 1.06434 1.07183 1.07533 1.08337 1.08997 1.09205 1.09607 1.10616 1.11203 1.11612 1.11895 1.12591 1.12948 1.13512 1.13716 1.14347 1.14972 1.15341 1.15878 1.16951 1.18259 1.19081 1.20114 1.21124 1.22660 1.23513 1.25407 1.26243 1.26926 1.28528 1.29682 1.29877 1.30068 1.30870 1.31292 1.31578 1.32649 1.33011 1.34086 1.34353 1.34443 1.35187 1.36571 1.36891 1.37592 1.37924 1.38617 1.39096 1.39376 1.39965 1.40744 1.41084 1.41633 1.42930 1.43490 1.43972 1.44337 1.45098 1.45282 1.46060 1.47662 1.48117 1.48693 1.49043 1.49455 1.49966 1.50598 1.51165 1.51777 1.52297 1.53787 1.54266 1.55314 1.56218 1.57104 1.57658 1.58133 1.58566 1.59391 1.59984 1.61683 1.62286 1.63619 1.64048 1.65106 1.66423 1.67093 1.67681 1.68885 1.69047 1.69588 1.70845 1.71123 1.71415 1.72267 1.73153 1.73898 1.74701 1.75710 1.76460 1.77600 1.78442 1.80837 1.81477 1.82165 1.82412 1.83527 1.85187 1.85951 1.87730 1.88771 2.03593 2.04180 2.04830 2.06650 2.10893 2.11934 2.17148 2.17372 2.19930 2.20833 2.23336 2.24336 2.25982 2.28068 2.28702 2.29795 2.30420 2.31505 2.32092 2.32586 2.34611 2.35176 2.37088 2.37622 2.39666 2.39942 2.41296 2.42061 2.42574 2.45381 2.45873 2.48278 2.48621 2.50062 2.55568 2.57333 2.59645 2.60819 2.64881 2.66961 2.68173 2.68994 2.69531 2.71277 2.71830 2.72515 2.73454 2.73884 2.74456 2.74696 2.76219 2.76469 2.76952 2.79536 2.80104 2.81669 2.82129 2.82500 2.83686 2.86144 2.87181 2.88652 2.92125 2.98720 3.07235 3.07576 3.08214 3.08671 3.09153 3.09818 3.10226 3.10353 3.11500 3.11686 3.12561 3.12962 3.13272 3.13455 3.14367 3.14806 3.15229 3.15653 3.15887 3.16146 3.16397 3.16557 3.17121 3.17666 3.17916 3.18579 3.18866 3.19509 3.21410 3.24227 3.25666 3.30601 3.31440 3.31990 3.32575 3.34358 3.34906 3.35024 3.35277 3.35868 3.36310 3.37040 3.37274 3.38679 3.40661 3.59488 3.68946 3.69318 3.69976 3.71047 3.71914 3.72208 3.73576 3.74582 3.74826 3.75589 3.76267 3.77657 3.78978 3.81488 3.81836 3.82260 3.83390 3.84234 3.85207 3.86535 3.88324 3.91201 3.92039 3.92469 3.92727 3.93483 3.93786 3.94132 3.94605 3.94994 3.95378 3.95761 3.96238 3.96721 3.97285 3.97874 3.99351 4.03291 4.10443 4.21533 4.23008 4.38592 4.66302 4.67024 5.02157 5.02924 5.03373 5.03703 5.04395 5.04617 5.05450 5.06045 5.06361 5.07781 5.08344 5.13714 5.14335 5.21282 5.24264 5.36966 5.39363 5.40470 5.40762 5.41636 5.42403 5.43917 5.45069 5.45255 5.47418 5.48613 5.49219 5.51316 5.52983 5.54558 5.66252 5.66863 5.67512 5.67956 5.68160 5.69296 5.70072 5.70937 5.71634 5.72431 5.73557 5.74081 5.74674 5.77237 5.81893 6.39916 6.41091 6.42718 6.45009 6.47607 6.50872 6.56520 6.64838 6.68887 14.60044 49.89831 49.90824 49.90968 49.91955 49.92317 49.92511 49.93118 49.93461 49.93622 49.94565 49.95197 49.96821 49.97755 49.98203 50.01883 66.85652 66.86688 66.88423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.196475 -0.476582 -0.523052 -0.490732 -1.125440 0.387190 0.401266 -0.708939 0.383391 -0.894701 0.429203 0.308866 0.427761 -0.785162 0.402841 -0.720808 0.306025 -0.689143 0.309551 0.368108 -0.770909 0.396133 0.357875 -0.655932 0.366804 0.294517 -0.763304 0.378836 0.363425 -0.754459 0.419595 0.342644 -0.868901 0.433669 0.437216 -0.715570 0.305765 0.395796 -0.883134 0.439324 0.457993 -0.795666 0.427790 0.345598 -0.658306 0.374690 0.528059 0.294334 -1.00000 2.7276 0.7691 -3.8960 4.8177 -155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139 10.6606 8.1090 -18.7696 7.2167 4.5982 13.6139 -5.4437 14.2673 -79.1758 110.9532 -41.6496 -50.4338 -39.3673 20.7882 -11.5591 55.6390 -4126.9777 -3215.5495 -3150.6103 217.4557 36.9775 -39.8792 43.9492 66.6469 80.6179 -1074.0753 -1276.6075 -983.4176 178.6800 70.7786 25.2672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4992586 RMSD=3.462e-09 Dipole=1.8050605,-0.5781768,-0.0112532 Quadrupole=-16.2907372,7.2186942,9.072043,-4.9619825,-3.543153,-7.2662321 PG=C01 [X(B1F3H29O15)] 0 1.245250607 1.3910470901 0.1315086437 0 1.9853797736 1.156474639 1.3375646564 0 0.8726218464 2.7670202448 0.1216405113 0 2.1290826619 1.2118286663 -0.9873765656 0 0.1284447593 0.5075883197 0.0142317499 0 0.131242921 -3.7640937339 -0.8691334038 0 2.0529431435 -2.0639344161 1.8652326381 0 3.1232533972 -1.4606679872 -1.1006802021 0 3.0689333799 -1.5910712048 -0.1269719745 0 -0.990271471 -0.670493967 2.2563907558 0 -0.8335857975 0.1311050519 2.8008547266 0 2.8088638563 -0.5496970667 -1.2208114157 0 -1.8991169917 -0.6122755689 1.8805519702 0 -0.4818713901 -4.096610618 -0.1826785157 0 -0.1438816483 -3.722987878 0.6573164325 0 2.8628133658 -1.5493880611 1.6599371769 0 2.5764975897 -0.6224252772 1.6860036636 0 -0.1445653657 1.674059249 3.4640679844 0 0.7047731749 1.5848763241 3.0073763103 0 -0.6385410959 2.3220131505 2.9150883942 0 -3.3893574114 -0.5846957917 0.896796454 0 -3.1413160864 -1.2794978255 0.2451245924 0 -3.1998687647 0.2538282572 0.4321132916 0 0.3553148183 1.5563216268 -3.3478355484 0 -0.0045200724 0.6697921084 -3.1302075756 0 1.0282143984 1.6918725217 -2.6639478268 0 -2.5735666695 -2.4311030334 -1.0053584228 0 -1.9189900457 -3.0641290046 -0.6369540013 0 -2.0126850005 -1.8233871981 -1.5302411576 0 0.4891686844 -2.9125206784 2.1527474297 0 -0.0936562086 -2.1272763963 2.2853185728 0 0.4384519751 -3.4242140347 2.9695773011 0 -2.3405556391 1.7573884376 -0.2565269731 0 -1.4572965148 1.330634348 -0.2113355105 0 -2.328042574 2.2216270841 -1.121609128 0 -1.9474663101 2.9917111126 -2.7246164521 0 -1.7093800515 3.9130965459 -2.5638024716 0 -1.1000682294 2.5447788952 -2.9504517902 0 -0.6321226054 -0.8173828658 -2.2658490253 0 -0.0147979345 -1.573136409 -2.3609482707 0 -0.3588784399 -0.3858508258 -1.4249602505 0 1.1423645567 -2.9628040998 -2.1762438064 0 1.9165297928 -2.4656075479 -1.8105630928 0 1.4703392464 -3.4536038321 -2.9395412464 0 -1.3748301101 3.4858850487 1.710521259 0 -1.8812492497 2.9249931993 1.0839865067 0 -0.1307847323 0.0529472016 0.8443062512 0 -0.52140677 3.5686193203 1.2572822958 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2453,1.391,.1315;1.9854,1.1565,1.3376;.8726,2.767,.1216;2.1291,1.2118,-.9874;.1284,.5076,.0142;.1312,-3.7641,-.8691;2.0529,-2.0639,1.8652;3.1233,-1.4607,-1.1007;3.0689,-1.5911,-.127;-.9903,-.6705,2.2564;-.8336,.1311,2.8009;2.8089,-.5497,-1.2208;-1.8991,-.6123,1.8806;-.4819,-4.0966,-.1827;-.1439,-3.723,.6573;2.8628,-1.5494,1.6599;2.5765,-.6224,1.686;-.1446,1.6741,3.4641;.7048,1.5849,3.0074;-.6385,2.322,2.9151;-3.3894,-.5847,.8968;-3.1413,-1.2795,.2451;-3.1999,.2538,.4321;.3553,1.5563,-3.3478;-.0045,.6698,-3.1302;1.0282,1.6919,-2.6639;-2.5736,-2.4311,-1.0054;-1.919,-3.0641,-.637;-2.0127,-1.8234,-1.5302;.4892,-2.9125,2.1527;-.0937,-2.1273,2.2853;.4385,-3.4242,2.9696;-2.3406,1.7574,-.2565;-1.4573,1.3306,-.2113;-2.328,2.2216,-1.1216;-1.9475,2.9917,-2.7246;-1.7094,3.9131,-2.5638;-1.1001,2.5448,-2.9505;-.6321,-.8174,-2.2658;-.0148,-1.5731,-2.3609;-.3589,-.3859,-1.425;1.1424,-2.9628,-2.1762;1.9165,-2.4656,-1.8106;1.4703,-3.4536,-2.9395;-1.3748,3.4859,1.7105;-1.8812,2.925,1.084;-.1308,.0529,.8443;-.5214,3.5686,1.2573; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2123.8024149871 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0595265809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434359 0.000000 1.425571 2.304465 0.000000 1.437074 2.330036 2.286314 0.000000 1.428814 2.370753 2.381254 2.345576 0.000000 5.368219 5.702572 6.647310 5.363315 4.362065 0.000000 3.949059 3.264052 5.269857 4.344399 3.707105 3.749697 0.000000 3.630078 3.753562 4.942950 2.853673 3.753124 3.783056 3.210317 0.000000 3.505091 3.296660 4.886569 3.078939 3.615354 3.728653 2.285764 0.983902 0.000000 3.709802 3.610617 4.454664 4.878067 2.768877 4.538398 3.369842 5.367997 4.796355 0.000000 3.610322 3.337539 4.127636 4.929104 2.971954 5.438040 3.745082 5.780337 5.173753 0.981607 0.000000 2.835515 3.183463 4.068393 1.902516 3.134937 4.198295 3.519659 0.971154 1.532508 5.151597 5.468522 0.000000 4.118192 4.302630 4.711257 5.270556 2.974601 4.649418 4.210265 5.901840 5.446992 0.985213 1.592146 5.638036 0.000000 5.761601 5.999448 7.002620 5.970272 4.648646 0.978620 3.840703 4.559369 4.346153 4.236249 5.186401 4.948460 4.290233 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6.043974 5.436907 4.049755 3.159913 1.802264 4.430696 3.687619 2.688153 3.381328 4.727031 3.327030 2.792705 1.814917 2.781219 3.133581 4.812265 4.582953 5.408626 4.694587 4.414319 5.157067 7.088362 6.402055 6.685175 4.425578 3.688448 4.583654 0.000000 4.337069 4.000456 5.437769 5.176942 3.485639 3.560943 2.188235 4.717824 4.013556 1.710839 2.431781 4.817295 2.391391 3.181194 2.280177 3.076649 3.123056 3.980225 3.865092 4.526554 3.894765 3.764220 4.330426 6.745583 6.095856 6.351357 4.131685 3.570604 4.281766 0.986848 0.000000 5.647327 5.102858 6.828662 6.325236 4.928412 3.865953 2.382545 5.256488 4.457405 3.183215 3.779794 5.607233 3.815390 3.351989 2.403108 3.332815 3.750843 5.155271 5.016308 5.846538 5.197250 4.983692 5.762300 8.045020 7.359653 7.632743 5.085139 4.323686 5.368341 0.965201 1.559935 0.000000 3.625298 4.649295 3.389229 4.561737 2.780517 6.080447 6.197355 6.397006 6.363296 3.746016 3.776684 5.724422 3.221379 6.142432 5.974530 6.456211 5.797788 4.321128 4.467309 3.643460 2.813450 3.180495 1.863689 4.106621 3.859789 4.141084 4.261280 4.854840 3.814682 5.968249 5.157534 6.706686 0.000000 2.724877 3.779080 2.757281 3.671304 1.800794 5.377026 5.306318 5.437255 5.387972 3.211277 3.301693 4.770200 2.888961 5.514278 5.293270 5.519016 4.866809 3.917881 3.885781 3.380491 2.937568 3.139597 2.147113 3.629618 3.326723 3.510494 4.003399 4.439398 3.463498 5.232779 4.477716 6.026662 0.981992 0.000000 3.876673 5.078159 3.476690 4.572054 3.203497 6.476163 6.817646 6.578477 6.682314 4.643800 4.689286 5.837627 4.150657 6.649065 6.578266 6.993035 6.326598 5.108409 5.162552 4.377147 3.616047 3.845419 2.654499 3.549524 3.441136 3.731476 4.660654 5.323667 4.077814 6.709513 5.959245 7.501121 0.981856 1.542940 0.000000 4.573075 5.944467 4.013049 4.775378 4.240467 7.307855 7.913883 6.940681 7.274195 6.256069 6.320967 6.117653 5.847960 7.671618 7.731596 7.936289 7.278860 6.579246 6.470649 5.828212 5.290025 5.337402 4.362277 2.784160 3.054644 3.247759 5.723178 6.405649 4.961447 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5.017060 4.766434 5.945703 3.685860 3.084788 3.663470 4.055835 4.860730 3.462916 0.000000 4.072646 5.013032 5.078161 3.773454 3.160920 2.654644 4.730438 3.383532 3.807935 4.804803 5.497187 3.212539 4.739645 3.366146 3.707890 4.944566 4.898621 6.670227 6.269748 6.587701 4.793492 4.080803 4.613423 3.302187 2.371201 3.440925 3.020104 2.970044 2.178131 4.735122 4.679860 5.660956 4.574946 3.890183 4.613815 4.970442 5.745564 4.299134 0.980458 0.000000 2.855379 3.937748 3.721446 2.988981 1.762666 3.458567 4.411147 3.658638 3.858397 3.745934 4.283702 3.178540 3.653767 3.915116 3.939363 4.609741 4.283748 5.309591 4.965957 5.123159 3.822813 3.365969 3.453858 2.824811 2.036620 2.788557 3.043676 3.198136 2.193780 4.461304 4.107198 5.401791 3.144162 2.371862 3.281550 3.952296 4.647770 3.386012 0.983858 1.550520 0.000000 4.928725 5.479597 6.179314 4.451357 4.227273 1.836565 4.239181 2.708721 3.129350 5.426884 6.184510 3.084341 5.588666 2.810331 3.203338 4.435535 4.738256 7.414163 6.909617 7.551330 5.969546 5.200622 6.000437 4.734403 3.926977 4.681549 3.932153 3.428057 3.416128 4.378283 4.704401 5.214199 6.172217 5.390057 6.327267 6.730826 7.453902 5.996780 2.785618 1.817778 3.075524 0.000000 4.369902 4.799472 5.674817 3.774434 3.920079 2.399918 3.700192 1.723374 2.219758 5.311501 5.964162 2.194261 5.623018 3.326035 3.452062 3.712046 4.007350 7.014748 6.409939 7.195935 6.246604 5.586995 6.213088 4.580012 3.906741 4.336128 4.561854 4.055465 3.991210 4.236145 4.575102 5.094446 6.194473 5.324630 6.360914 6.748947 7.375802 5.958455 3.069130 2.197602 3.106696 0.990080 0.000000 5.740440 6.309653 6.958754 5.100113 5.120205 2.485190 5.035520 3.175741 3.732972 6.387332 7.149151 3.630200 6.531438 3.438732 3.951666 5.169161 5.534873 8.361044 7.831871 8.490101 6.823839 6.011339 6.850106 5.148722 4.383373 5.171784 4.597798 4.115963 4.095753 5.214103 5.612877 5.998611 6.991132 6.237234 7.066882 7.298608 8.032439 6.525926 3.438585 2.465068 3.879575 0.964922 1.565188 0.000000 3.707621 4.105638 2.844705 4.972664 3.742657 7.841241 6.524880 7.252861 6.992775 4.209673 3.568798 6.510141 4.135058 7.866119 7.388662 6.581349 5.700158 2.805564 3.101680 1.829672 4.614119 5.289304 3.925721 5.683625 5.765482 5.303686 6.619949 6.979214 6.252821 6.679046 5.786137 7.254149 2.790986 2.888847 3.244676 4.499174 4.308628 4.762966 5.906035 6.634776 5.084657 7.939068 7.658417 8.824657 0.000000 3.610430 4.259434 2.921450 4.827861 3.320706 7.253185 6.401376 7.003702 6.809227 3.885344 3.442535 6.275566 3.625894 7.270875 6.884486 6.546597 5.728709 3.200890 3.490394 2.293653 3.824571 4.468691 3.049396 5.149420 5.134927 4.902303 5.790720 6.231584 5.422046 6.390438 5.492187 7.017756 1.836094 2.097516 2.357753 3.809763 3.783154 4.126924 5.175625 5.965265 4.424264 7.378177 7.201397 8.252783 0.981634 0.000000 2.047453 2.437053 2.982493 3.131305 0.981286 4.192176 3.208137 4.082005 3.726174 1.804458 2.080413 3.642722 2.154838 4.289148 3.780585 3.492043 2.914440 3.080803 2.779179 3.113618 3.320789 3.346301 3.103149 4.480009 4.024078 4.041930 3.944483 3.886898 3.563798 3.300055 2.613670 4.114785 3.000007 2.122851 3.660046 4.967280 5.385900 4.642082 3.268315 3.596006 2.322529 4.454143 4.193202 5.401574 3.752738 3.371976 0.000000 3.021633 3.479780 1.968644 4.197386 3.367104 7.662655 6.222744 6.643588 6.436545 4.380426 3.781081 5.847408 4.445946 7.799410 7.325983 6.148909 5.229309 2.932792 2.915747 2.077515 5.060150 5.602912 4.340841 5.101480 5.283979 4.615144 6.732575 7.038091 6.250435 6.620294 5.803711 7.263126 2.980181 2.835719 3.276804 4.268722 4.016296 4.368996 5.626875 6.307606 4.781075 7.564174 7.194936 8.419739 0.969846 1.514417 3.561332 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9727,.4587,-1.5452;-.5433,1.7701,-1.937;-2.3976,.4472,-1.5873;-.5391,-.4796,-2.5436;-.4471,.0877,-.2695;3.6507,-.9916,.7653;2.5567,2.1393,-.9842;2.3072,-.5357,-2.7416;2.4098,.4022,-2.4627;.344,2.015,1.5543;-.3824,2.6187,1.2868;1.3451,-.6676,-2.7282;.0293,1.4769,2.3173;3.7881,-.4515,1.5697;3.5218,.455,1.3113;2.2983,2.1174,-1.9306;1.328,2.135,-1.9194;-1.6664,3.4769,.3328;-1.3335,3.1858,-.5288;-2.4253,2.8773,.5052;-.4191,.2309,3.5154;.3221,-.3958,3.3517;-1.1645,-.1469,3.0088;-1.3632,-3.1136,-1.439;-.6192,-3.0128,-.8073;-1.3041,-2.3085,-1.975;1.5969,-1.5718,2.8999;2.3889,-1.118,2.5371;1.1798,-1.9497,2.0982;2.9175,2.082,.7806;1.9969,2.1407,1.1312;3.3874,2.8478,1.1334;-2.3525,-.5839,1.6409;-1.69,-.3933,.9416;-2.7876,-1.4065,1.328;-3.4046,-2.8677,.4381;-4.2196,-2.6187,-.015;-2.7313,-2.9506,-.275;.6186,-2.3587,.3728;1.5207,-2.3726,-.0111;.2782,-1.4607,.1589;3.1832,-2.0414,-.6673;2.9273,-1.511,-1.4632;3.7528,-2.7521,-.9858;-3.7435,1.6146,.6303;-3.3477,.8761,1.1418;-.0919,.8297,.2655;-3.5741,1.3363,-.2832; 0.2343989 0.1904110 0.1847184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.58D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 609 609 609 609 609 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49925861709 -1471.49925862 1 1.466688383841e+03 -7.752042376030e+03 2.690097710945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT24715.500S Wed Nov 6 07:53:04 2024 -24.64870 -24.64640 -24.63936 -19.12842 -19.12598 -19.12152 -19.12071 -19.11999 -19.11841 -19.11783 -19.11777 -19.11691 -19.11553 -19.11455 -19.10987 -19.10965 -19.10915 -19.10897 -6.85458 -1.19793 -1.15755 -1.15091 -1.02598 -1.02080 -1.02036 -1.01538 -1.01259 -1.00932 -1.00777 -1.00593 -1.00369 -0.99938 -0.99569 -0.99439 -0.99343 -0.98589 -0.98417 -0.57685 -0.54215 -0.53906 -0.53674 -0.53484 -0.53368 -0.53249 -0.52839 -0.52708 -0.52601 -0.52273 -0.52251 -0.51998 -0.51489 -0.51272 -0.51081 -0.49847 -0.49494 -0.44354 -0.43455 -0.42837 -0.42446 -0.42072 -0.41819 -0.41539 -0.41218 -0.40848 -0.40497 -0.39940 -0.39587 -0.39492 -0.39184 -0.38825 -0.38503 -0.37802 -0.37520 -0.37004 -0.36751 -0.35147 -0.32806 -0.32660 -0.32571 -0.32228 -0.32026 -0.31916 -0.31858 -0.31698 -0.31594 -0.31547 -0.31502 -0.31370 -0.31239 -0.31091 -0.30798 -0.00457 0.01910 0.02224 0.02853 0.05397 0.05803 0.05979 0.07048 0.07336 0.09049 0.09564 0.10149 0.10603 0.10850 0.11063 0.11564 0.11727 0.13234 0.13485 0.13938 0.14275 0.14930 0.15088 0.15151 0.15331 0.15378 0.15749 0.16487 0.16947 0.17681 0.18070 0.18409 0.18612 0.18887 0.19161 0.19480 0.19798 0.20428 0.20621 0.20720 0.21220 0.21281 0.21911 0.22322 0.22786 0.23281 0.23385 0.23896 0.24012 0.24363 0.24564 0.24608 0.25063 0.25360 0.25618 0.25882 0.26373 0.26550 0.26855 0.27206 0.27583 0.27755 0.27860 0.28107 0.28412 0.28605 0.29095 0.29138 0.29314 0.29563 0.30006 0.30271 0.30731 0.31384 0.31644 0.32131 0.32299 0.32980 0.33881 0.34458 0.35375 0.35654 0.36674 0.37148 0.37371 0.37663 0.38600 0.40552 0.41033 0.43480 0.43749 0.44864 0.45695 0.46070 0.47152 0.47831 0.48794 0.49016 0.49449 0.50355 0.51203 0.51543 0.51857 0.52036 0.52608 0.53304 0.53668 0.54678 0.55033 0.55547 0.55697 0.56268 0.56719 0.57832 0.58092 0.58470 0.59122 0.59730 0.60437 0.60687 0.60963 0.61413 0.62421 0.62670 0.63065 0.64438 0.64902 0.65290 0.65916 0.66391 0.67021 0.67873 0.69085 0.69432 0.70134 0.70606 0.71071 0.72213 0.72861 0.78444 0.79333 0.85549 0.95452 0.95584 0.96593 0.97203 0.97662 0.98428 0.98826 0.99638 1.00098 1.01084 1.01413 1.01702 1.02434 1.02632 1.03391 1.03540 1.04009 1.04447 1.04935 1.05396 1.05977 1.06434 1.07183 1.07533 1.08337 1.08997 1.09205 1.09607 1.10616 1.11203 1.11612 1.11895 1.12591 1.12948 1.13512 1.13716 1.14347 1.14972 1.15341 1.15878 1.16951 1.18259 1.19081 1.20114 1.21124 1.22660 1.23513 1.25407 1.26243 1.26926 1.28528 1.29682 1.29877 1.30068 1.30870 1.31292 1.31578 1.32649 1.33011 1.34086 1.34353 1.34443 1.35187 1.36571 1.36891 1.37592 1.37924 1.38617 1.39096 1.39376 1.39965 1.40744 1.41084 1.41633 1.42930 1.43490 1.43972 1.44337 1.45098 1.45282 1.46060 1.47662 1.48117 1.48693 1.49043 1.49455 1.49966 1.50598 1.51165 1.51777 1.52297 1.53787 1.54266 1.55314 1.56218 1.57104 1.57658 1.58133 1.58566 1.59391 1.59984 1.61683 1.62286 1.63619 1.64048 1.65106 1.66423 1.67093 1.67681 1.68885 1.69047 1.69588 1.70845 1.71123 1.71415 1.72267 1.73153 1.73898 1.74701 1.75710 1.76460 1.77600 1.78442 1.80837 1.81477 1.82165 1.82412 1.83527 1.85187 1.85951 1.87730 1.88771 2.03593 2.04180 2.04830 2.06650 2.10893 2.11934 2.17148 2.17372 2.19930 2.20833 2.23336 2.24336 2.25982 2.28068 2.28702 2.29795 2.30420 2.31505 2.32092 2.32586 2.34611 2.35176 2.37088 2.37622 2.39666 2.39942 2.41296 2.42061 2.42574 2.45381 2.45873 2.48278 2.48621 2.50062 2.55568 2.57333 2.59645 2.60819 2.64881 2.66961 2.68173 2.68994 2.69531 2.71277 2.71830 2.72515 2.73454 2.73884 2.74456 2.74696 2.76219 2.76469 2.76952 2.79536 2.80104 2.81669 2.82129 2.82500 2.83686 2.86144 2.87181 2.88652 2.92125 2.98720 3.07235 3.07576 3.08214 3.08671 3.09153 3.09818 3.10226 3.10353 3.11500 3.11686 3.12561 3.12962 3.13272 3.13455 3.14367 3.14806 3.15229 3.15653 3.15887 3.16146 3.16397 3.16557 3.17121 3.17666 3.17916 3.18579 3.18866 3.19509 3.21410 3.24227 3.25666 3.30601 3.31440 3.31990 3.32575 3.34358 3.34906 3.35024 3.35277 3.35868 3.36310 3.37040 3.37274 3.38679 3.40661 3.59488 3.68946 3.69318 3.69976 3.71047 3.71914 3.72208 3.73576 3.74582 3.74826 3.75589 3.76267 3.77657 3.78978 3.81488 3.81836 3.82260 3.83390 3.84234 3.85207 3.86535 3.88324 3.91201 3.92039 3.92469 3.92727 3.93483 3.93786 3.94132 3.94605 3.94994 3.95378 3.95761 3.96238 3.96721 3.97285 3.97874 3.99351 4.03291 4.10443 4.21533 4.23008 4.38592 4.66302 4.67024 5.02157 5.02924 5.03373 5.03703 5.04395 5.04617 5.05450 5.06045 5.06361 5.07781 5.08344 5.13714 5.14335 5.21282 5.24264 5.36966 5.39363 5.40470 5.40762 5.41636 5.42403 5.43917 5.45069 5.45255 5.47418 5.48613 5.49219 5.51316 5.52983 5.54558 5.66252 5.66863 5.67512 5.67956 5.68160 5.69296 5.70072 5.70937 5.71634 5.72431 5.73557 5.74081 5.74674 5.77237 5.81893 6.39916 6.41091 6.42718 6.45009 6.47607 6.50872 6.56520 6.64838 6.68887 14.60044 49.89831 49.90824 49.90968 49.91955 49.92317 49.92511 49.93118 49.93461 49.93622 49.94565 49.95197 49.96821 49.97755 49.98203 50.01883 66.85652 66.86688 66.88423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.196475 -0.476582 -0.523052 -0.490732 -1.125440 0.387190 0.401266 -0.708939 0.383391 -0.894701 0.429203 0.308866 0.427761 -0.785162 0.402841 -0.720808 0.306025 -0.689143 0.309551 0.368108 -0.770909 0.396133 0.357875 -0.655932 0.366804 0.294517 -0.763304 0.378836 0.363425 -0.754459 0.419595 0.342644 -0.868901 0.433669 0.437216 -0.715570 0.305765 0.395796 -0.883134 0.439324 0.457993 -0.795666 0.427790 0.345598 -0.658306 0.374690 0.528059 0.294334 -1.00000 2.7276 0.7691 -3.8960 4.8177 -155.1103 -157.6619 -184.5406 7.2167 4.5982 13.6139 10.6606 8.1090 -18.7696 7.2167 4.5982 13.6139 -5.4437 14.2673 -79.1758 110.9532 -41.6496 -50.4338 -39.3673 20.7882 -11.5591 55.6390 -4126.9777 -3215.5495 -3150.6103 217.4557 36.9775 -39.8792 43.9492 66.6469 80.6179 -1074.0753 -1276.6075 -983.4176 178.6800 70.7786 25.2672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4992586 RMSD=3.462e-09 Dipole=1.8050605,-0.5781768,-0.0112532 Quadrupole=-16.2907372,7.2186942,9.072043,-4.9619825,-3.543153,-7.2662321 PG=C01 [X(B1F3H29O15)] 0 1.245250607 1.3910470901 0.1315086437 0 1.9853797736 1.156474639 1.3375646564 0 0.8726218464 2.7670202448 0.1216405113 0 2.1290826619 1.2118286663 -0.9873765656 0 0.1284447593 0.5075883197 0.0142317499 0 0.131242921 -3.7640937339 -0.8691334038 0 2.0529431435 -2.0639344161 1.8652326381 0 3.1232533972 -1.4606679872 -1.1006802021 0 3.0689333799 -1.5910712048 -0.1269719745 0 -0.990271471 -0.670493967 2.2563907558 0 -0.8335857975 0.1311050519 2.8008547266 0 2.8088638563 -0.5496970667 -1.2208114157 0 -1.8991169917 -0.6122755689 1.8805519702 0 -0.4818713901 -4.096610618 -0.1826785157 0 -0.1438816483 -3.722987878 0.6573164325 0 2.8628133658 -1.5493880611 1.6599371769 0 2.5764975897 -0.6224252772 1.6860036636 0 -0.1445653657 1.674059249 3.4640679844 0 0.7047731749 1.5848763241 3.0073763103 0 -0.6385410959 2.3220131505 2.9150883942 0 -3.3893574114 -0.5846957917 0.896796454 0 -3.1413160864 -1.2794978255 0.2451245924 0 -3.1998687647 0.2538282572 0.4321132916 0 0.3553148183 1.5563216268 -3.3478355484 0 -0.0045200724 0.6697921084 -3.1302075756 0 1.0282143984 1.6918725217 -2.6639478268 0 -2.5735666695 -2.4311030334 -1.0053584228 0 -1.9189900457 -3.0641290046 -0.6369540013 0 -2.0126850005 -1.8233871981 -1.5302411576 0 0.4891686844 -2.9125206784 2.1527474297 0 -0.0936562086 -2.1272763963 2.2853185728 0 0.4384519751 -3.4242140347 2.9695773011 0 -2.3405556391 1.7573884376 -0.2565269731 0 -1.4572965148 1.330634348 -0.2113355105 0 -2.328042574 2.2216270841 -1.121609128 0 -1.9474663101 2.9917111126 -2.7246164521 0 -1.7093800515 3.9130965459 -2.5638024716 0 -1.1000682294 2.5447788952 -2.9504517902 0 -0.6321226054 -0.8173828658 -2.2658490253 0 -0.0147979345 -1.573136409 -2.3609482707 0 -0.3588784399 -0.3858508258 -1.4249602505 0 1.1423645567 -2.9628040998 -2.1762438064 0 1.9165297928 -2.4656075479 -1.8105630928 0 1.4703392464 -3.4536038321 -2.9395412464 0 -1.3748301101 3.4858850487 1.710521259 0 -1.8812492497 2.9249931993 1.0839865067 0 -0.1307847323 0.0529472016 0.8443062512 0 -0.52140677 3.5686193203 1.2572822958 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2453,1.391,.1315;1.9854,1.1565,1.3376;.8726,2.767,.1216;2.1291,1.2118,-.9874;.1284,.5076,.0142;.1312,-3.7641,-.8691;2.0529,-2.0639,1.8652;3.1233,-1.4607,-1.1007;3.0689,-1.5911,-.127;-.9903,-.6705,2.2564;-.8336,.1311,2.8009;2.8089,-.5497,-1.2208;-1.8991,-.6123,1.8806;-.4819,-4.0966,-.1827;-.1439,-3.723,.6573;2.8628,-1.5494,1.6599;2.5765,-.6224,1.686;-.1446,1.6741,3.4641;.7048,1.5849,3.0074;-.6385,2.322,2.9151;-3.3894,-.5847,.8968;-3.1413,-1.2795,.2451;-3.1999,.2538,.4321;.3553,1.5563,-3.3478;-.0045,.6698,-3.1302;1.0282,1.6919,-2.6639;-2.5736,-2.4311,-1.0054;-1.919,-3.0641,-.637;-2.0127,-1.8234,-1.5302;.4892,-2.9125,2.1527;-.0937,-2.1273,2.2853;.4385,-3.4242,2.9696;-2.3406,1.7574,-.2565;-1.4573,1.3306,-.2113;-2.328,2.2216,-1.1216;-1.9475,2.9917,-2.7246;-1.7094,3.9131,-2.5638;-1.1001,2.5448,-2.9505;-.6321,-.8174,-2.2658;-.0148,-1.5731,-2.3609;-.3589,-.3859,-1.425;1.1424,-2.9628,-2.1762;1.9165,-2.4656,-1.8106;1.4703,-3.4536,-2.9395;-1.3748,3.4859,1.7105;-1.8812,2.925,1.084;-.1308,.0529,.8443;-.5214,3.5686,1.2573; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2123.8024149871 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0595265809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434359 0.000000 1.425571 2.304465 0.000000 1.437074 2.330036 2.286314 0.000000 1.428814 2.370753 2.381254 2.345576 0.000000 5.368219 5.702572 6.647310 5.363315 4.362065 0.000000 3.949059 3.264052 5.269857 4.344399 3.707105 3.749697 0.000000 3.630078 3.753562 4.942950 2.853673 3.753124 3.783056 3.210317 0.000000 3.505091 3.296660 4.886569 3.078939 3.615354 3.728653 2.285764 0.983902 0.000000 3.709802 3.610617 4.454664 4.878067 2.768877 4.538398 3.369842 5.367997 4.796355 0.000000 3.610322 3.337539 4.127636 4.929104 2.971954 5.438040 3.745082 5.780337 5.173753 0.981607 0.000000 2.835515 3.183463 4.068393 1.902516 3.134937 4.198295 3.519659 0.971154 1.532508 5.151597 5.468522 0.000000 4.118192 4.302630 4.711257 5.270556 2.974601 4.649418 4.210265 5.901840 5.446992 0.985213 1.592146 5.638036 0.000000 5.761601 5.999448 7.002620 5.970272 4.648646 0.978620 3.840703 4.559369 4.346153 4.236249 5.186401 4.948460 4.290233 0.000000 5.325365 5.367089 6.590936 5.676601 4.287831 1.551590 3.006253 4.345436 3.934763 3.548399 4.463685 4.723965 3.775406 0.979501 0.000000 3.687650 2.862780 4.995858 3.894990 3.796876 4.331581 0.981221 2.774294 1.799241 3.996808 4.217715 3.049755 4.858275 4.590261 3.843176 0.000000 2.871018 1.906650 4.103506 3.272863 3.172493 4.730547 1.544079 2.960946 2.113681 3.612408 3.665975 2.916995 4.479852 4.991549 4.251135 0.970524 0.000000 3.621828 3.053944 3.660745 5.019810 3.651925 6.958894 4.621462 6.429781 5.820929 2.769591 1.815298 5.967908 3.288358 6.834703 6.083253 4.763384 3.979892 0.000000 2.932627 2.147499 3.122997 4.257449 3.232896 6.630818 4.054118 5.656900 5.049756 2.919563 2.126652 5.182777 3.588517 6.622980 5.866551 4.036873 3.181440 0.968451 0.000000 3.487648 3.275976 3.207023 4.911363 3.506476 7.207885 5.251935 6.677288 6.189647 3.084266 2.202537 6.102212 3.356988 7.128775 6.471805 5.368672 4.529552 0.982464 1.535051 0.000000 5.095961 5.666900 5.477165 6.101704 3.787735 5.061789 5.722294 6.868139 6.615921 2.758890 3.266463 6.550071 1.785876 4.685327 4.520989 6.372021 6.017948 4.713972 5.091512 4.482126 0.000000 5.136797 5.780173 5.700987 5.958428 3.733407 4.257280 5.497310 6.410058 6.229184 3.007170 3.721179 6.171403 2.159367 3.897664 3.889108 6.174472 5.933066 5.297699 5.534174 5.134537 0.984353 0.000000 4.598121 5.340544 4.795592 5.597360 3.364029 5.378963 5.917591 6.728360 6.558514 3.010761 3.350417 6.283525 2.130743 5.166410 5.020442 6.443233 5.975489 4.532624 4.863116 4.123464 0.977220 1.545795 0.000000 3.595155 4.976943 3.710884 2.972658 3.529137 5.873755 6.569952 4.670484 5.257734 6.178727 6.422703 3.870329 6.092726 6.532591 6.645416 6.403965 5.917781 6.831235 6.364877 6.387351 6.051729 5.760005 5.350125 0.000000 3.566641 4.915033 3.967652 3.072098 3.151426 4.978979 6.054819 4.294276 4.855620 5.637687 6.012906 3.612212 5.508258 5.624445 5.801834 6.007649 5.614924 6.671779 6.245832 6.299002 5.408107 5.003208 4.803479 0.981212 0.000000 2.819961 4.149086 2.989925 2.062340 3.063456 5.813216 5.972406 4.095303 4.623689 5.819346 5.980498 3.205930 5.876295 6.476387 6.459514 5.706795 5.164807 6.239255 5.681547 5.856688 6.113641 5.888695 5.434175 0.968953 1.525971 0.000000 5.521292 6.256516 6.337730 5.948629 4.120235 3.018512 5.457078 5.779670 5.771917 4.030580 4.907107 5.705845 3.477283 2.797482 3.215093 6.118452 6.085878 6.536679 6.555734 6.458045 2.773613 1.792273 3.109250 5.474039 4.553080 5.720374 0.000000 5.518292 6.079171 6.509291 5.898602 4.168117 2.178833 4.799748 5.311341 5.225836 3.868262 4.817276 5.386637 3.514231 1.826936 2.293521 5.516864 5.618493 6.512864 6.463631 6.577772 3.265266 2.336033 3.713811 5.819786 4.880950 5.950989 0.982300 0.000000 4.869101 5.752252 5.667940 5.163475 3.521829 2.966451 5.302494 5.166619 5.276929 4.088163 4.895785 4.996535 3.621215 3.053991 3.447654 5.832906 5.731242 6.376921 6.292123 6.231659 3.052883 2.172912 3.094360 4.509269 3.578905 4.784288 0.979494 1.531725 0.000000 4.814329 4.411337 6.043974 5.436907 4.049755 3.159913 1.802264 4.430696 3.687619 2.688153 3.381328 4.727031 3.327030 2.792705 1.814917 2.781219 3.133581 4.812265 4.582953 5.408626 4.694587 4.414319 5.157067 7.088362 6.402055 6.685175 4.425578 3.688448 4.583654 0.000000 4.337069 4.000456 5.437769 5.176942 3.485639 3.560943 2.188235 4.717824 4.013556 1.710839 2.431781 4.817295 2.391391 3.181194 2.280177 3.076649 3.123056 3.980225 3.865092 4.526554 3.894765 3.764220 4.330426 6.745583 6.095856 6.351357 4.131685 3.570604 4.281766 0.986848 0.000000 5.647327 5.102858 6.828662 6.325236 4.928412 3.865953 2.382545 5.256488 4.457405 3.183215 3.779794 5.607233 3.815390 3.351989 2.403108 3.332815 3.750843 5.155271 5.016308 5.846538 5.197250 4.983692 5.762300 8.045020 7.359653 7.632743 5.085139 4.323686 5.368341 0.965201 1.559935 0.000000 3.625298 4.649295 3.389229 4.561737 2.780517 6.080447 6.197355 6.397006 6.363296 3.746016 3.776684 5.724422 3.221379 6.142432 5.974530 6.456211 5.797788 4.321128 4.467309 3.643460 2.813450 3.180495 1.863689 4.106621 3.859789 4.141084 4.261280 4.854840 3.814682 5.968249 5.157534 6.706686 0.000000 2.724877 3.779080 2.757281 3.671304 1.800794 5.377026 5.306318 5.437255 5.387972 3.211277 3.301693 4.770200 2.888961 5.514278 5.293270 5.519016 4.866809 3.917881 3.885781 3.380491 2.937568 3.139597 2.147113 3.629618 3.326723 3.510494 4.003399 4.439398 3.463498 5.232779 4.477716 6.026662 0.981992 0.000000 3.876673 5.078159 3.476690 4.572054 3.203497 6.476163 6.817646 6.578477 6.682314 4.643800 4.689286 5.837627 4.150657 6.649065 6.578266 6.993035 6.326598 5.108409 5.162552 4.377147 3.616047 3.845419 2.654499 3.549524 3.441136 3.731476 4.660654 5.323667 4.077814 6.709513 5.959245 7.501121 0.981856 1.542940 0.000000 4.573075 5.944467 4.013049 4.775378 4.240467 7.307855 7.913883 6.940681 7.274195 6.256069 6.320967 6.117653 5.847960 7.671618 7.731596 7.936289 7.278860 6.579246 6.470649 5.828212 5.290025 5.337402 4.362277 2.784160 3.054644 3.247759 5.723178 6.405649 4.961447 8.036530 7.398655 8.903962 2.787389 3.052216 1.818653 0.000000 4.728137 6.039113 3.897670 4.951339 4.649876 8.074593 8.336446 7.373766 7.685459 6.690342 6.621935 6.491123 6.345650 8.445824 8.434227 8.281526 7.549871 6.617942 6.502828 5.804868 5.918463 6.074829 4.958559 3.229870 3.707612 3.526796 6.589722 7.241433 5.836736 8.583036 7.912689 9.437563 3.220090 3.502393 2.307322 0.965141 0.000000 4.041052 5.462093 3.657683 4.007223 3.801150 6.756470 7.373773 6.107512 6.515970 6.120559 6.242945 5.277043 5.826154 7.221550 7.294874 7.329551 6.711560 6.543485 6.298776 5.887885 5.462213 5.385489 4.593404 1.803636 2.179017 2.310654 5.542020 6.122316 4.683027 7.638746 7.089024 8.546500 3.068554 3.017369 2.226435 0.984293 1.546949 0.000000 3.761518 4.871552 4.562051 3.657382 2.744591 3.349126 5.082254 3.984254 4.344100 4.538777 5.158653 3.606126 4.340505 3.887867 4.150400 5.306808 5.094153 6.267132 5.946852 6.057884 4.202239 3.579747 3.875541 2.789301 1.831035 3.035056 2.821725 3.058953 1.859870 5.017060 4.766434 5.945703 3.685860 3.084788 3.663470 4.055835 4.860730 3.462916 0.000000 4.072646 5.013032 5.078161 3.773454 3.160920 2.654644 4.730438 3.383532 3.807935 4.804803 5.497187 3.212539 4.739645 3.366146 3.707890 4.944566 4.898621 6.670227 6.269748 6.587701 4.793492 4.080803 4.613423 3.302187 2.371201 3.440925 3.020104 2.970044 2.178131 4.735122 4.679860 5.660956 4.574946 3.890183 4.613815 4.970442 5.745564 4.299134 0.980458 0.000000 2.855379 3.937748 3.721446 2.988981 1.762666 3.458567 4.411147 3.658638 3.858397 3.745934 4.283702 3.178540 3.653767 3.915116 3.939363 4.609741 4.283748 5.309591 4.965957 5.123159 3.822813 3.365969 3.453858 2.824811 2.036620 2.788557 3.043676 3.198136 2.193780 4.461304 4.107198 5.401791 3.144162 2.371862 3.281550 3.952296 4.647770 3.386012 0.983858 1.550520 0.000000 4.928725 5.479597 6.179314 4.451357 4.227273 1.836565 4.239181 2.708721 3.129350 5.426884 6.184510 3.084341 5.588666 2.810331 3.203338 4.435535 4.738256 7.414163 6.909617 7.551330 5.969546 5.200622 6.000437 4.734403 3.926977 4.681549 3.932153 3.428057 3.416128 4.378283 4.704401 5.214199 6.172217 5.390057 6.327267 6.730826 7.453902 5.996780 2.785618 1.817778 3.075524 0.000000 4.369902 4.799472 5.674817 3.774434 3.920079 2.399918 3.700192 1.723374 2.219758 5.311501 5.964162 2.194261 5.623018 3.326035 3.452062 3.712046 4.007350 7.014748 6.409939 7.195935 6.246604 5.586995 6.213088 4.580012 3.906741 4.336128 4.561854 4.055465 3.991210 4.236145 4.575102 5.094446 6.194473 5.324630 6.360914 6.748947 7.375802 5.958455 3.069130 2.197602 3.106696 0.990080 0.000000 5.740440 6.309653 6.958754 5.100113 5.120205 2.485190 5.035520 3.175741 3.732972 6.387332 7.149151 3.630200 6.531438 3.438732 3.951666 5.169161 5.534873 8.361044 7.831871 8.490101 6.823839 6.011339 6.850106 5.148722 4.383373 5.171784 4.597798 4.115963 4.095753 5.214103 5.612877 5.998611 6.991132 6.237234 7.066882 7.298608 8.032439 6.525926 3.438585 2.465068 3.879575 0.964922 1.565188 0.000000 3.707621 4.105638 2.844705 4.972664 3.742657 7.841241 6.524880 7.252861 6.992775 4.209673 3.568798 6.510141 4.135058 7.866119 7.388662 6.581349 5.700158 2.805564 3.101680 1.829672 4.614119 5.289304 3.925721 5.683625 5.765482 5.303686 6.619949 6.979214 6.252821 6.679046 5.786137 7.254149 2.790986 2.888847 3.244676 4.499174 4.308628 4.762966 5.906035 6.634776 5.084657 7.939068 7.658417 8.824657 0.000000 3.610430 4.259434 2.921450 4.827861 3.320706 7.253185 6.401376 7.003702 6.809227 3.885344 3.442535 6.275566 3.625894 7.270875 6.884486 6.546597 5.728709 3.200890 3.490394 2.293653 3.824571 4.468691 3.049396 5.149420 5.134927 4.902303 5.790720 6.231584 5.422046 6.390438 5.492187 7.017756 1.836094 2.097516 2.357753 3.809763 3.783154 4.126924 5.175625 5.965265 4.424264 7.378177 7.201397 8.252783 0.981634 0.000000 2.047453 2.437053 2.982493 3.131305 0.981286 4.192176 3.208137 4.082005 3.726174 1.804458 2.080413 3.642722 2.154838 4.289148 3.780585 3.492043 2.914440 3.080803 2.779179 3.113618 3.320789 3.346301 3.103149 4.480009 4.024078 4.041930 3.944483 3.886898 3.563798 3.300055 2.613670 4.114785 3.000007 2.122851 3.660046 4.967280 5.385900 4.642082 3.268315 3.596006 2.322529 4.454143 4.193202 5.401574 3.752738 3.371976 0.000000 3.021633 3.479780 1.968644 4.197386 3.367104 7.662655 6.222744 6.643588 6.436545 4.380426 3.781081 5.847408 4.445946 7.799410 7.325983 6.148909 5.229309 2.932792 2.915747 2.077515 5.060150 5.602912 4.340841 5.101480 5.283979 4.615144 6.732575 7.038091 6.250435 6.620294 5.803711 7.263126 2.980181 2.835719 3.276804 4.268722 4.016296 4.368996 5.626875 6.307606 4.781075 7.564174 7.194936 8.419739 0.969846 1.514417 3.561332 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9727,.4587,-1.5452;-.5433,1.7701,-1.937;-2.3976,.4472,-1.5873;-.5391,-.4796,-2.5436;-.4471,.0877,-.2695;3.6507,-.9916,.7653;2.5567,2.1393,-.9842;2.3072,-.5357,-2.7416;2.4098,.4022,-2.4627;.344,2.015,1.5543;-.3824,2.6187,1.2868;1.3451,-.6676,-2.7282;.0293,1.4769,2.3173;3.7881,-.4515,1.5697;3.5218,.455,1.3113;2.2983,2.1174,-1.9306;1.328,2.135,-1.9194;-1.6664,3.4769,.3328;-1.3335,3.1858,-.5288;-2.4253,2.8773,.5052;-.4191,.2309,3.5154;.3221,-.3958,3.3517;-1.1645,-.1469,3.0088;-1.3632,-3.1136,-1.439;-.6192,-3.0128,-.8073;-1.3041,-2.3085,-1.975;1.5969,-1.5718,2.8999;2.3889,-1.118,2.5371;1.1798,-1.9497,2.0982;2.9175,2.082,.7806;1.9969,2.1407,1.1312;3.3874,2.8478,1.1334;-2.3525,-.5839,1.6409;-1.69,-.3933,.9416;-2.7876,-1.4065,1.328;-3.4046,-2.8677,.4381;-4.2196,-2.6187,-.015;-2.7313,-2.9506,-.275;.6186,-2.3587,.3728;1.5207,-2.3726,-.0111;.2782,-1.4607,.1589;3.1832,-2.0414,-.6673;2.9273,-1.511,-1.4632;3.7528,-2.7521,-.9858;-3.7435,1.6146,.6303;-3.3477,.8761,1.1418;-.0919,.8297,.2655;-3.5741,1.3363,-.2832; 0.2343989 0.1904110 0.1847184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 2.15D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1102 1102 1102 1102 1102 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.51037254771 -1471.55987479089 -0.049502243176 -1471.56009175900 -0.000216968107 -1471.56024916330 -0.000157404305 -1471.56026214656 -0.000012983258 -1471.56026324939 -0.000001102835 -1471.56026328137 -0.000000031976 -1471.56026329531 -0.000000013940 -1471.56026329533 -0.000000000023 -1471.56026330 9 1.466518517533e+03 -7.752799285034e+03 2.690963481579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5900.300S Wed Nov 6 08:05:24 2024 -24.64662 -24.64448 -24.63743 -19.12814 -19.12566 -19.12125 -19.12034 -19.11976 -19.11773 -19.11749 -19.11745 -19.11669 -19.11516 -19.11411 -19.10969 -19.10913 -19.10871 -19.10746 -6.84471 -1.19427 -1.15465 -1.14802 -1.02483 -1.01976 -1.01914 -1.01422 -1.01132 -1.00801 -1.00652 -1.00471 -1.00222 -0.99805 -0.99447 -0.99307 -0.99213 -0.98413 -0.98294 -0.57345 -0.54094 -0.53776 -0.53463 -0.53352 -0.53221 -0.53125 -0.52701 -0.52569 -0.52463 -0.52164 -0.52125 -0.51866 -0.51368 -0.51116 -0.50932 -0.49583 -0.49223 -0.44257 -0.43428 -0.42792 -0.42377 -0.42018 -0.41772 -0.41517 -0.41187 -0.40827 -0.40476 -0.39920 -0.39568 -0.39500 -0.39149 -0.38815 -0.38478 -0.37765 -0.37471 -0.36954 -0.36717 -0.35021 -0.32815 -0.32666 -0.32577 -0.32243 -0.32021 -0.31917 -0.31872 -0.31693 -0.31605 -0.31524 -0.31510 -0.31367 -0.31216 -0.31099 -0.30817 -0.00496 0.01832 0.02133 0.02759 0.05217 0.05675 0.05845 0.06938 0.07236 0.08917 0.09384 0.10021 0.10433 0.10688 0.10941 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0.65952 0.66277 0.66499 0.66977 0.67660 0.68521 0.69255 0.69953 0.70610 0.70996 0.71551 0.72518 0.72909 0.73205 0.73643 0.74160 0.75240 0.75757 0.76425 0.77404 0.77767 0.78724 0.78824 0.79586 0.80039 0.80568 0.81154 0.81404 0.81437 0.82369 0.82643 0.83740 0.84303 0.84706 0.84741 0.85675 0.86007 0.86792 0.86852 0.87851 0.88403 0.89138 0.89630 0.89692 0.90101 0.90660 0.91008 0.91282 0.91825 0.92112 0.92698 0.93072 0.93314 0.94146 0.94638 0.95748 0.95997 0.96237 0.96766 0.96967 0.97938 0.98230 0.98564 0.98659 0.99564 0.99663 1.00081 1.00479 1.01306 1.01325 1.01561 1.02218 1.03137 1.03195 1.03764 1.04099 1.04539 1.04962 1.05337 1.05428 1.06009 1.06447 1.06828 1.07059 1.07536 1.08027 1.08212 1.08283 1.08945 1.09768 1.10426 1.10562 1.10937 1.11314 1.11500 1.12184 1.12590 1.12768 1.13520 1.13610 1.14229 1.14799 1.15561 1.15898 1.16365 1.16838 1.17309 1.17375 1.17975 1.18414 1.18663 1.19388 1.20348 1.20551 1.20917 1.21768 1.22317 1.22642 1.23189 1.23526 1.24448 1.24550 1.25607 1.26015 1.26400 1.26952 1.27471 1.27648 1.29498 1.29749 1.29983 1.30231 1.30856 1.31202 1.32091 1.32636 1.33012 1.33475 1.33798 1.34644 1.34977 1.35487 1.36923 1.37064 1.38184 1.38372 1.39011 1.39391 1.40015 1.41396 1.41558 1.41811 1.42378 1.43473 1.43908 1.44167 1.44861 1.45089 1.45557 1.46126 1.46984 1.47438 1.47929 1.49075 1.49295 1.50188 1.50832 1.51183 1.52732 1.52857 1.53930 1.54453 1.54869 1.55594 1.55810 1.56208 1.57249 1.57350 1.57766 1.58617 1.59318 1.60211 1.60836 1.61130 1.61880 1.62980 1.63554 1.64414 1.65098 1.65881 1.66804 1.67502 1.68188 1.69538 1.69616 1.70148 1.71142 1.72075 1.72864 1.73904 1.74431 1.75657 1.75984 1.77146 1.78577 1.79228 1.81179 1.82385 1.84243 1.85351 1.85690 1.87458 1.88808 1.89779 1.90786 1.92473 1.93050 1.95336 1.96384 1.97340 1.97802 1.99052 2.00253 2.03534 2.04271 2.04965 2.05501 2.06445 2.07948 2.09956 2.10088 2.12818 2.14742 2.15251 2.16327 2.18033 2.18758 2.20225 2.22155 2.22342 2.23280 2.24481 2.24536 2.25297 2.26047 2.26558 2.26853 2.27634 2.29628 2.30562 2.30979 2.31938 2.33046 2.35100 2.37087 2.37425 2.37817 2.39711 2.41019 2.43667 2.51405 2.57443 2.57640 2.65591 2.69458 2.71858 2.72562 2.74515 2.74906 2.75160 2.76295 2.77409 2.77734 2.78821 2.79889 2.80164 2.81090 2.82133 2.82957 2.84210 2.84647 2.85171 2.86047 2.87554 2.87979 2.88661 2.90322 2.90925 2.93320 2.94081 2.96272 2.98131 2.99723 3.03453 3.06347 3.06981 3.12533 3.13884 3.14905 3.15324 3.16760 3.17209 3.19118 3.19925 3.20131 3.21998 3.23035 3.23763 3.24620 3.25601 3.25879 3.27378 3.28254 3.28552 3.29801 3.30099 3.30752 3.31174 3.31981 3.32341 3.34513 3.35353 3.36240 3.37174 3.37486 3.38057 3.38855 3.39311 3.40722 3.41486 3.42103 3.42749 3.43244 3.43463 3.44288 3.44794 3.45461 3.45851 3.46422 3.46730 3.47536 3.48105 3.48321 3.48590 3.49800 3.50161 3.50370 3.51050 3.51840 3.52595 3.53523 3.53991 3.54837 3.55355 3.56085 3.56169 3.57586 3.58510 3.59545 3.60404 3.61480 3.61879 3.62532 3.63572 3.64405 3.64852 3.66561 3.68746 3.69443 3.71250 3.72872 3.75457 3.81501 3.81977 3.83748 3.84250 3.88685 3.90461 3.91716 3.93460 3.94448 3.96232 3.97890 3.99152 3.99931 4.01078 4.02184 4.04000 4.05266 4.07152 4.07409 4.09417 4.10766 4.12112 4.12678 4.12728 4.13748 4.14803 4.15349 4.15976 4.16562 4.17242 4.17589 4.18515 4.20087 4.20761 4.22109 4.22885 4.23529 4.25766 4.25996 4.27080 4.27848 4.29216 4.29578 4.30144 4.31090 4.32706 4.33719 4.34446 4.34776 4.36037 4.36728 4.37106 4.37224 4.38682 4.39524 4.40927 4.42750 4.45771 4.48260 4.49409 4.50465 4.64248 4.64860 4.65521 4.67313 4.68737 4.70357 4.73225 4.73466 4.73934 4.74677 4.75836 4.76325 4.76635 4.76975 4.77830 4.78312 4.78747 4.79097 4.80835 4.81715 4.82667 4.83497 4.85162 4.86237 4.87011 4.87304 4.89043 4.90155 4.90783 4.91214 4.91778 4.92329 4.92881 4.93296 4.93923 4.94911 4.95139 4.96810 4.97105 4.99086 5.01803 5.02379 5.02454 5.02597 5.02725 5.03288 5.04014 5.04308 5.04579 5.04932 5.06022 5.07044 5.08179 5.12049 5.13823 5.15677 5.16451 5.17098 5.18194 5.18646 5.19702 5.20161 5.21000 5.21513 5.21967 5.22671 5.23979 5.24341 5.25079 5.25235 5.26512 5.27900 5.28335 5.28639 5.28850 5.29205 5.29563 5.30459 5.31261 5.31725 5.32514 5.32985 5.33550 5.34065 5.34643 5.35014 5.35818 5.36305 5.36586 5.37245 5.37674 5.37753 5.38818 5.39333 5.39645 5.40715 5.41398 5.41959 5.42088 5.43488 5.43677 5.44220 5.44750 5.45090 5.45196 5.45799 5.46025 5.47104 5.47227 5.47771 5.48901 5.50301 5.50686 5.52077 5.53928 5.55226 5.55623 5.57232 5.57295 5.57739 5.58481 5.58688 5.59063 5.59332 5.59535 5.60291 5.60742 5.61019 5.61397 5.61717 5.62146 5.62389 5.62901 5.63504 5.64086 5.65296 5.66261 5.66754 5.66989 5.67831 5.69304 5.70016 5.70894 5.71144 5.71834 5.73405 5.73935 5.74837 5.77240 5.78381 5.80370 5.80679 5.82780 5.84280 5.85165 5.87282 5.87751 5.90304 5.90930 5.92977 5.93453 5.93574 5.94697 5.96397 5.96844 5.98703 6.00471 6.00675 6.02449 6.20496 6.53748 6.54110 6.56629 6.60231 6.62433 6.64950 6.65490 6.66185 6.67231 6.67954 6.71584 6.73159 6.75176 6.77593 6.82259 6.86452 6.86990 6.91061 6.95458 6.95648 6.96083 6.97211 6.97639 6.98104 6.99191 6.99536 6.99886 7.00609 7.01634 7.01824 7.02367 7.03276 7.03629 7.04562 7.05628 7.06794 7.07945 7.08786 7.08879 7.09356 7.10563 7.11178 7.11302 7.12044 7.13551 7.13822 7.14644 7.15190 7.16645 7.18353 7.25803 7.33785 7.39348 7.41996 7.47150 7.48516 7.70808 8.07784 8.10049 14.37614 14.37764 14.37933 14.38092 14.38481 14.38685 14.38836 14.39001 14.39102 14.39400 14.39573 14.39862 14.39968 14.40281 14.40528 14.40859 14.41008 14.41132 14.41435 14.41474 14.42286 14.42450 14.42943 14.43317 14.44387 14.44879 14.45252 14.45585 14.46200 14.46566 14.47051 14.47500 14.48213 14.48525 14.49095 14.49247 14.50065 14.51230 14.51579 14.53388 14.56759 14.57059 14.59520 14.62961 14.64960 14.67361 14.67723 14.67990 14.68141 14.68524 14.68951 14.69153 14.70178 14.70328 14.70826 14.71937 14.72922 14.73924 14.76689 14.80215 15.00036 15.05852 15.06202 15.07013 15.07104 15.08283 15.08521 15.08706 15.08992 15.09258 15.09314 15.09461 15.09803 15.10397 15.11197 16.10663 19.37345 19.38329 19.39306 19.40332 19.42236 19.42842 19.43037 19.44754 19.48525 19.50759 19.53578 19.59231 19.62272 19.63605 19.68554 50.01615 50.02411 50.04062 50.04494 50.05036 50.05374 50.06404 50.06757 50.08269 50.08922 50.10645 50.11349 50.11486 50.12017 50.27364 67.01402 67.07593 67.09158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.289835 -0.463381 -0.659892 -0.486473 -1.107348 0.435345 0.451631 -0.800378 0.435749 -0.940558 0.444338 0.340612 0.451261 -0.884419 0.451478 -0.813576 0.352791 -0.762565 0.322027 0.425912 -0.855699 0.445598 0.387488 -0.725634 0.411592 0.306044 -0.817102 0.412576 0.379894 -0.789927 0.473875 0.302939 -0.979822 0.562703 0.436890 -0.754390 0.281721 0.466625 -0.971915 0.438469 0.561801 -0.811058 0.501843 0.308685 -0.755969 0.404707 0.559984 0.335692 -1.00000 2.8115 0.7144 -3.5623 4.5940 -152.9576 -155.2607 -181.5102 7.1382 4.0552 13.3494 10.2852 7.9821 -18.2673 7.1382 4.0552 13.3494 -2.9269 13.3294 -74.8749 107.6398 -40.2397 -47.2526 -37.2208 20.3302 -10.1177 53.5073 -4081.7273 -3169.2071 -3102.4067 211.1296 31.7162 -38.8467 44.9600 63.7737 78.5825 -1059.1062 -1254.4528 -971.5712 173.0919 65.0697 24.8911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF36 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5602633 RMSD=5.861e-09 Dipole=1.6872146,-0.6480563,-0.0068251 Quadrupole=-15.706388,6.7844922,8.9218958,-5.0870742,-3.4969701,-7.1108434 PG=C01 [X(B1F3H29O15)] 0 1.245250607 1.3910470901 0.1315086437 0 1.9853797736 1.156474639 1.3375646564 0 0.8726218464 2.7670202448 0.1216405113 0 2.1290826619 1.2118286663 -0.9873765656 0 0.1284447593 0.5075883197 0.0142317499 0 0.131242921 -3.7640937339 -0.8691334038 0 2.0529431435 -2.0639344161 1.8652326381 0 3.1232533972 -1.4606679872 -1.1006802021 0 3.0689333799 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2.9695773011 0 -2.3405556391 1.7573884376 -0.2565269731 0 -1.4572965148 1.330634348 -0.2113355105 0 -2.328042574 2.2216270841 -1.121609128 0 -1.9474663101 2.9917111126 -2.7246164521 0 -1.7093800515 3.9130965459 -2.5638024716 0 -1.1000682294 2.5447788952 -2.9504517902 0 -0.6321226054 -0.8173828658 -2.2658490253 0 -0.0147979345 -1.573136409 -2.3609482707 0 -0.3588784399 -0.3858508258 -1.4249602505 0 1.1423645567 -2.9628040998 -2.1762438064 0 1.9165297928 -2.4656075479 -1.8105630928 0 1.4703392464 -3.4536038321 -2.9395412464 0 -1.3748301101 3.4858850487 1.710521259 0 -1.8812492497 2.9249931993 1.0839865067 0 -0.1307847323 0.0529472016 0.8443062512 0 -0.52140677 3.5686193203 1.2572822958