Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF1 gas 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 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:.5234,.9059,-1.3209;1.1971,.1639,-2.311;1.2162,2.1087,-1.0813;-.7606,1.2544,-1.8442;.3973,.1807,-.0851;-3.8356,1.8025,-.3662;3.4817,-1.8284,-.1081;-.5442,-2.6203,-2.5606;.0234,-1.9576,-2.9638;.6695,3.0099,2.0292;-.1714,2.5241,2.0546;-.1504,-2.7473,-1.6722;.8056,3.1783,1.0922;-3.1239,2.4424,-.1589;-2.5197,2.4027,-.9059;3.0905,-2.3177,.6523;3.0951,-1.6857,1.3755;.0062,-.6059,3.5715;-.6316,.0501,3.27;.8429,-.3185,3.1774;-2.549,-.9852,-1.7106;-1.9628,-1.6786,-2.0881;-2.0146,-.1831,-1.7739;3.9636,-.7781,-1.4027;3.1485,-.6139,-1.888;4.143,.0753,-.959;-1.5155,1.1598,1.6011;-2.1367,1.7028,1.0598;-.872,.7889,.9575;.4825,-2.4569,-.0398;1.4334,-2.5501,.206;-.0533,-2.7051,.7594;-3.0841,-1.2109,1.0373;-2.6339,-.4196,1.3766;-2.8032,-1.2613,.1017;2.1668,.6393,1.9405;1.6031,.4096,1.1699;1.8185,1.5189,2.1844;-.9968,-2.8292,2.1337;-1.8428,-2.4466,1.8451;-.6197,-2.1587,2.7336;4.0287,1.6166,-.0155;3.3214,2.0462,-.5073;3.5759,1.2878,.78;-4.9174,.372,-.6669;-4.6902,-.151,.115;.3667,-.8103,-.154;-4.4462,-.1014,-1.365; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521603/Gau-2882112.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521603/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4088 1.4086 1.4297 1.4384 1.9089 1.7516 1.7553 0.9939 0.9793 1.8185 0.9852 1.7354 0.9611 0.98 1.767 0.9715 0.9617 1.8887 1.9682 1.7747 0.9616 1.734 0.9605 1.7319 0.9634 0.9685 1.8722 0.9834 0.9659 1.8508 0.9627 0.9784 1.8108 0.9868 0.9828 1.9482 0.9866 0.9937 1.6545 1.6716 0.9715 0.9781 1.9288 0.9821 0.9769 1.9373 0.9723 0.9754 0.9626 0.9725 0.9678 0.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 22 22 23 8 7 7 25 11 11 28 28 29 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 29 34 34 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 43 44 44 42 46 48 48 109.5191 107.4905 112.3467 107.2088 109.1169 111.016 113.1391 113.5667 119.2289 116.473 91.5481 111.4221 101.5812 103.4322 102.6422 98.5854 103.6223 97.4504 97.6008 158.7105 162.9172 105.3815 106.4876 99.8196 104.6276 104.3375 106.6724 104.0338 101.734 110.6623 103.3332 110.6459 105.3101 163.1426 104.1318 103.9147 103.6014 100.0699 88.0107 105.0992 91.2341 89.6856 123.8774 120.4398 94.2681 107.1988 100.2953 105.4474 104.0633 94.4366 100.5281 101.6474 91.4791 96.172 155.1052 102.5825 103.6692 104.3906 159.4451 99.2092 99.6623 103.1046 160.3483 98.7305 102.4024 101.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 4 24 11 14 5 16 30 27 21 5 18 5 14 16 4 24 11 14 5 16 30 27 21 5 18 5 6 7 23 26 27 28 29 31 32 34 35 37 41 47 6 7 23 26 27 28 29 31 32 34 35 37 41 47 45 24 21 42 34 27 27 30 39 33 33 36 39 30 45 24 21 42 34 27 27 30 39 33 33 36 39 30 7 4 6 1 28 1 10 2 6 6 5 7 1 7 7 4 6 1 28 1 10 2 6 6 5 7 1 7 -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 -2 169.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3692 185.7458 166.8613 191.304 170.0943 175.2484 170.4746 171.6823 174.8571 183.1406 189.6019 168.3102 174.1076 176.919 176.1817 185.0197 173.2858 180.6603 186.5968 182.8937 189.306 185.9693 165.562 165.3683 181.0155 185.6397 171.6737 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 6 6 6 15 15 15 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 8 8 8 7 7 7 17 17 17 19 19 20 20 23 35 22 22 23 23 7 7 25 25 28 28 29 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 26 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 30 30 30 30 30 30 30 30 30 39 39 39 39 22 22 33 33 33 33 42 42 42 42 33 33 33 33 39 39 39 39 39 39 40 40 38 38 44 44 40 40 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 28 29 31 32 47 12 32 47 12 32 47 32 40 32 40 8 8 34 40 34 40 43 44 43 44 35 40 35 40 40 41 40 41 40 41 39 39 10 10 42 42 33 33 36 36 78.5075 -163.8254 -44.73 -159.8155 94.0527 -28.3347 78.5282 -27.6035 -149.991 -39.4152 -145.5469 92.0656 -47.5395 66.692 -78.8641 20.1323 112.1525 43.3099 142.3062 -125.6736 145.6691 -115.3345 -23.3143 -28.3807 97.4567 -152.6115 108.7286 -125.434 -15.5022 -157.4711 -31.6337 78.2981 72.4415 -24.298 -43.8826 -140.622 -155.5286 107.7319 -176.9219 93.2249 3.8048 75.2139 -14.6393 -104.0594 116.6419 13.4465 13.8585 -89.3368 -103.9342 2.9969 5.7156 112.6466 56.028 -49.2572 -49.827 56.1129 50.1885 -49.5381 52.7462 -52.1508 -104.9837 0.0009 -112.3129 103.8226 -6.8881 39.3491 -164.4453 -57.359 147.8257 -55.9687 51.1176 92.5396 -11.7999 -15.5205 -119.8601 31.7952 -80.494 113.3394 14.5628 1.0149 -97.7617 -115.9596 -11.976 -10.3503 93.6332 71.5419 172.5497 -33.596 67.4118 -42.0476 -149.1945 162.9893 55.8425 58.8277 -48.3192 -42.3205 62.8871 1.5123 94.3094 17.9631 -83.9205 -47.2457 60.6475 -75.156 26.7506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2133.5459529418 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= 6.88D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 31 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00270 0.00290 0.00331 0.00448 0.00516 0.00567 0.00574 0.00611 0.00688 0.00795 0.00843 0.00933 0.01062 0.01124 0.01239 0.01391 0.01529 0.01599 0.01625 0.01883 0.01961 0.02169 0.02454 0.02571 0.02804 0.02952 0.03063 0.03199 0.03387 0.03477 0.03616 0.03708 0.03920 0.03998 0.04176 0.04382 0.04473 0.04590 0.04670 0.04733 0.04865 0.04888 0.05011 0.05129 0.05252 0.05260 0.05512 0.05577 0.05729 0.05814 0.06023 0.06079 0.06138 0.06174 0.06253 0.06403 0.06526 0.06675 0.06722 0.06836 0.06983 0.07052 0.07146 0.07202 0.07394 0.07486 0.07622 0.07702 0.07780 0.07846 0.08190 0.08487 0.08586 0.08820 0.09038 0.09119 0.09493 0.09854 0.10179 0.10374 0.10490 0.11186 0.11408 0.11613 0.12031 0.13172 0.13728 0.14276 0.14698 0.15374 0.16143 0.17244 0.17377 0.17581 0.17942 0.18971 0.20314 0.20881 0.21569 0.32536 0.38015 0.39398 0.41278 0.42030 0.43254 0.44058 0.44623 0.44967 0.47427 0.48152 0.48607 0.49268 0.49654 0.49777 0.49930 0.50479 0.50830 0.51468 0.51766 0.51998 0.52205 0.52850 0.53342 0.53837 0.53943 0.54618 0.54942 0.55067 0.55149 0.55177 0.55400 0.55448 0.55609 0.56540 0.71198 0.83645 4.31389 -2.63448920e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 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1.13870 -0.03995 1.54536 0.27415 -1.49679 -0.88769 0.97909 -1.34176 0.44319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001117 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.776451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4224 1.4246 1.4422 1.4351 1.8417 1.7285 1.7556 0.9903 0.9806 1.8593 0.9839 1.7987 0.9665 0.98 1.8159 0.9747 0.9672 1.9161 1.9734 1.8128 0.9674 1.775 0.9665 1.7788 0.9698 0.9724 1.8828 0.9836 0.9715 1.8601 0.9679 0.9791 1.85 0.9863 0.9865 1.9622 0.985 0.9899 1.7121 1.7373 0.9744 0.9801 1.9297 0.9848 0.9781 1.9924 0.9753 0.978 0.9686 0.9737 0.9713 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 22 22 23 8 7 7 25 11 11 28 28 29 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 29 34 34 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 43 44 44 42 46 48 48 109.9598 107.5346 111.9673 106.9502 109.1351 111.1627 112.1719 113.4002 118.2912 116.3758 91.2722 113.7229 100.7118 103.4821 103.3791 100.541 103.6146 99.1624 99.1685 155.9501 160.5229 105.3576 108.044 99.6637 104.7566 102.3283 108.3435 104.1453 104.0486 111.9923 102.6579 112.7564 106.0183 158.5442 106.9557 101.1877 103.1701 98.9426 87.2324 104.4104 90.1513 88.2055 124.8153 123.6139 87.7623 107.0518 99.4362 105.3923 104.1082 94.914 101.0621 101.4463 90.5545 91.3204 149.3866 103.6413 102.627 103.8528 158.6218 99.5244 99.8266 103.0382 156.8777 99.9798 101.375 101.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 16 4 24 11 14 5 16 30 27 21 5 18 5 14 16 4 24 11 14 5 16 30 27 21 5 18 6 7 23 26 27 28 29 31 32 34 35 37 41 47 6 7 23 26 27 28 29 31 32 34 35 37 41 45 24 21 42 34 27 27 30 39 33 33 36 39 30 45 24 21 42 34 27 27 30 39 33 33 36 39 7 4 6 1 28 1 10 2 6 6 5 7 1 7 7 4 6 1 28 1 10 2 6 6 5 7 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 -2 167.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3425 184.6522 163.7206 189.0938 165.2662 174.6833 166.412 170.135 173.4674 184.386 187.5484 166.2496 173.0195 174.5603 176.8249 187.1728 169.2945 177.6112 186.8461 182.4628 188.723 186.9508 164.794 166.5085 181.6588 185.4694 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 6 6 6 15 15 15 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 8 8 8 7 7 7 17 17 17 19 19 20 20 23 35 22 22 23 23 7 7 25 25 28 28 29 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 30 30 30 30 30 30 30 30 30 39 39 39 39 22 22 33 33 33 33 42 42 42 42 33 33 33 33 39 39 39 39 39 39 40 40 38 38 44 44 40 40 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 28 29 31 32 47 12 32 47 12 32 47 32 40 32 40 8 8 34 40 34 40 43 44 43 44 35 40 35 40 40 41 40 41 40 41 39 39 10 10 42 42 33 33 36 76.7138 -165.216 -46.1738 -161.2669 93.6396 -26.5268 76.7571 -28.3365 -148.5028 -40.9679 -146.0614 93.7722 -47.6362 68.6655 -75.3565 22.1861 112.7316 45.4754 143.0179 -126.4366 146.9528 -115.5047 -24.9592 -25.8088 99.5233 -151.2438 114.9322 -119.7357 -10.5028 -152.4128 -27.0806 82.1523 70.9588 -20.8318 -45.1722 -136.9628 -159.1469 109.0625 -179.3407 92.6425 4.6432 73.0517 -14.965 -102.9644 115.3277 12.3974 12.8473 -90.083 -95.8382 10.4471 14.7323 121.0177 56.7744 -49.883 -39.757 66.9824 51.2249 -50.6121 60.2042 -45.3144 -107.4685 -3.3094 -110.5939 96.3864 -10.6506 24.2089 -168.6994 -62.5144 132.2736 -60.6347 45.5503 91.7172 -13.1565 -17.6386 -122.5123 29.3157 -84.3187 111.7636 11.9311 -1.3387 -101.1712 -113.6194 -9.89 -6.1387 97.5907 71.8848 173.4076 -32.7518 68.771 -37.1236 -143.5211 158.2214 51.824 55.5692 -50.8283 -40.1877 65.2442 -2.2937 88.5396 15.7163 -85.7466 -50.8471 56.1027 -76.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0619234915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5234,.9059,-1.3209;1.1971,.1639,-2.311;1.2162,2.1087,-1.0813;-.7606,1.2544,-1.8442;.3973,.1807,-.085;-3.8357,1.8025,-.3662;3.4817,-1.8284,-.1081;-.5442,-2.6203,-2.5606;.0234,-1.9576,-2.9638;.6696,3.0099,2.0292;-.1714,2.5241,2.0546;-.1504,-2.7473,-1.6722;.8056,3.1783,1.0922;-3.1239,2.4424,-.1589;-2.5197,2.4027,-.9059;3.0905,-2.3177,.6523;3.0951,-1.6857,1.3755;.0062,-.6059,3.5715;-.6316,.0501,3.27;.8429,-.3185,3.1774;-2.549,-.9852,-1.7106;-1.9628,-1.6786,-2.0881;-2.0146,-.1831,-1.7739;3.9636,-.7781,-1.4027;3.1485,-.6139,-1.888;4.143,.0753,-.959;-1.5155,1.1598,1.6011;-2.1367,1.7028,1.0598;-.872,.7889,.9574;.4825,-2.4569,-.0398;1.4334,-2.5501,.206;-.0533,-2.7051,.7594;-3.0841,-1.2109,1.0373;-2.6339,-.4196,1.3766;-2.8032,-1.2613,.1017;2.1668,.6393,1.9405;1.6031,.4096,1.1699;1.8185,1.5189,2.1844;-.9968,-2.8292,2.1337;-1.8428,-2.4466,1.8451;-.6197,-2.1588,2.7336;4.0287,1.6166,-.0155;3.3214,2.0462,-.5073;3.5759,1.2878,.78;-4.9174,.372,-.6669;-4.6902,-.151,.115;.3667,-.8103,-.154;-4.4462,-.1014,-1.365; 0.000000 1.408840 0.000000 1.408591 2.301102 0.000000 1.429747 2.289058 2.284725 0.000000 1.438423 2.365351 2.319548 2.363965 0.000000 4.551580 5.638768 5.111435 3.455521 4.541729 0.000000 4.206967 3.747217 4.645468 5.524047 3.681078 8.172717 0.000000 3.887265 3.293317 5.258425 3.946280 3.854919 5.933758 4.780143 0.000000 3.339016 2.510866 4.637012 3.490723 3.605459 5.981439 4.486816 0.961145 0.000000 3.958643 5.216843 3.284200 4.486687 3.542340 5.243346 5.990397 7.364633 7.072698 0.000000 3.807231 5.148003 3.454242 4.142473 3.223789 4.450623 6.079969 6.921221 6.731081 0.971495 0.000000 3.731425 3.270905 5.079168 4.051624 3.375264 5.998937 4.059902 0.980040 1.523779 6.893305 6.455766 0.000000 3.326575 4.563087 2.456936 3.844070 3.246222 5.055799 5.802497 6.984847 6.590913 0.961695 1.519456 6.608208 0.000000 4.124826 5.338010 4.449618 3.136357 4.185681 0.979323 7.866159 6.168769 6.093679 4.415908 3.691054 6.169695 4.189024 0.000000 3.416566 4.560783 3.751551 2.300686 3.757607 1.543793 7.386102 5.645376 5.451050 4.376577 3.780697 5.720388 3.956167 0.961592 0.000000 4.568929 4.304044 5.109946 5.815846 3.746892 8.123145 0.985166 4.860639 4.755325 6.011652 6.004104 4.011433 5.968271 7.869967 7.495608 0.000000 4.538799 4.540307 4.895308 5.820470 3.590950 7.952146 1.539779 5.441611 5.323432 5.325336 5.371536 4.576992 5.383379 7.620523 7.310633 0.960452 0.000000 5.146698 6.051028 5.521043 5.777455 3.760606 6.005525 5.206951 6.477898 6.673603 3.986569 3.482738 5.666255 4.594164 5.745127 5.956413 4.578731 3.940708 0.000000 4.810645 5.874054 5.156144 5.255662 3.511675 5.153543 5.644347 6.413573 6.581733 3.463055 2.794547 5.699298 4.073557 4.867489 5.151438 5.129588 4.526575 0.963369 0.000000 4.672888 5.520983 4.916034 5.501113 3.330389 6.240593 4.476308 6.336173 6.408778 3.525130 3.220206 5.514035 4.071504 5.872791 5.948533 3.927446 3.191924 0.968471 1.522665 0.000000 3.628819 3.964115 4.913838 2.869173 3.561293 3.351739 6.296684 2.723049 3.022098 6.348705 5.669670 2.976528 6.036886 3.806189 3.482284 6.258065 6.470771 5.879952 5.436416 5.986858 0.000000 3.667410 3.664606 5.046193 3.179220 3.611028 4.311700 5.795250 1.766974 2.188468 6.772247 6.167160 2.144692 6.431789 4.696081 4.285423 5.783958 6.130154 6.087587 5.785279 6.119434 0.983357 0.000000 2.798763 3.274760 4.021298 1.908902 2.966856 3.039771 5.974242 2.953097 2.952650 5.644781 5.038250 3.171892 5.240920 3.275984 2.773932 6.042016 6.187597 5.730293 5.235272 5.718364 0.965910 1.529073 0.000000 3.831075 3.060366 3.998099 5.161793 3.920951 8.280209 1.735421 5.005481 4.399268 6.080894 6.321020 4.568973 5.643599 7.883619 7.238540 2.712186 3.049116 6.358730 6.605727 5.561276 6.523174 6.033464 6.019226 0.000000 3.085884 2.142916 3.434725 4.332912 3.383981 7.545448 2.180421 4.256098 3.567842 5.884021 6.034324 3.934587 5.362062 7.188511 6.495598 3.059336 3.435487 6.299251 6.429232 5.573323 5.712398 5.224872 5.182382 0.962682 0.000000 3.731260 3.242600 3.565922 5.120524 3.847758 8.184984 2.187623 5.639299 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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:.4831,.6614,-1.4538;1.1344,-.2563,-2.3239;1.2033,1.8899,-1.4155;-.8121,.9507,-2.0182;.3636,.1444,-.1205;-3.7226,1.757,-.7688;3.4618,-1.7387,.192;-.4239,-2.8448,-2.144;.1385,-2.1757,-2.5565;.8306,3.2492,1.3122;-.0419,2.8536,1.492;-.0538,-2.9288,-1.2404;.9254,3.1654,.3533;-2.9806,2.3886,-.6586;-2.3392,2.1523,-1.3432;3.1218,-1.9962,1.0786;3.1004,-1.172,1.583;-.0135,.0631,3.5366;-.61,.6781,3.0823;.8548,.2323,3.1329;-2.5428,-1.2004,-1.5152;-1.96,-1.9431,-1.7913;-2.0125,-.4184,-1.7413;3.8121,-1.0511,-1.4328;2.9634,-.956,-1.8881;4.0463,-.1288,-1.2024;-1.4436,1.467,1.4087;-2.0639,1.9134,.7852;-.8351,.9548,.825;.5069,-2.4835,.425;1.4472,-2.4759,.7185;-.0498,-2.5879,1.2368;-3.0864,-.9299,1.2407;-2.6175,-.1043,1.4601;-2.7982,-1.1324,.3261;2.2234,.8576,1.7533;1.6128,.5501,1.0444;1.9456,1.7896,1.8579;-1.0723,-2.4107,2.6301;-1.9066,-2.0662,2.2608;-.6813,-1.6385,3.0854;3.9262,1.5776,-.4978;3.1397,1.8905,-.9687;3.5824,1.3676,.3886;-4.8465,.2758,-.767;-4.6675,-.0703,.1227;.3419,-.8416,-.0312;-4.3467,-.3448,-1.3232; 0.2650722 0.1846218 0.1825692 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= 603 601 601 601 603 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= 7.04D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 -3.33237239e-01 4.81292459e-01 -5.54731018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.000755868 -0.001489292 0.002739838 0.004975447 -0.007411723 -0.004532819 0.005855570 0.008084163 0.003952253 -0.009685422 0.000818378 -0.001119533 -0.000898719 -0.001533641 0.003791627 -0.002141539 -0.000498805 -0.001456925 0.001596419 0.000762522 -0.001008839 -0.002591904 -0.001719680 -0.000645335 0.003002099 0.002940228 -0.001976690 0.002713537 0.000153124 0.003137389 -0.004095719 -0.001762884 0.000182752 0.001709451 -0.000516660 0.002163981 0.000601087 0.000956487 -0.004818026 -0.000583571 0.001654013 0.003018019 0.003477699 -0.000254126 -0.004181543 -0.000524021 -0.003448500 -0.000506215 0.000359703 0.002946402 0.003484666 -0.000954086 -0.004334852 0.001921380 -0.003178483 0.003937079 -0.002138622 0.004355335 0.001982138 -0.001664568 -0.004949353 -0.001038691 0.002474523 0.000120038 -0.001121717 -0.001052102 0.003695890 0.004534980 -0.001081141 0.002182407 -0.002988785 0.000294757 -0.004846104 0.001710194 -0.003304896 0.001205430 0.002318608 0.000514881 0.000011530 -0.000256706 0.004067338 0.000117714 0.000183972 0.000582570 0.002525430 -0.001134431 -0.002724414 -0.000386343 -0.002137024 -0.001068751 -0.000391384 -0.001069708 0.000233224 0.001047326 -0.000673975 -0.000444863 -0.002353111 -0.002336097 0.001061193 0.001999417 0.002951454 0.001497609 0.000062717 0.000413454 -0.002624739 0.002266345 -0.002108234 0.001870230 -0.002395901 -0.000135900 -0.003106348 -0.000130737 0.001397224 0.001221339 0.000483505 -0.002979810 0.000435275 -0.003215091 0.001246723 -0.000493553 0.000600634 0.001446986 0.002192459 0.003697312 -0.001281348 -0.000790316 -0.004493649 0.002656140 -0.002445597 -0.001734960 -0.000904533 0.003670049 -0.001581773 0.003084677 0.000199187 0.000644457 -0.002906044 0.003244256 0.000134401 0.002515788 -0.001716117 0.002446839 -0.002651568 -0.003048843 0.009685422 0.002633638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39440389055 -1471.39440489101 -0.000001000454 -1471.39440488731 0.000000003701 -1471.39440490382 -0.000000016511 -1471.39440490408 -0.000000000263 -1471.39440490406 0.000000000019 -1471.39440490 6 1.466805290687e+03 -7.811414061929e+03 2.719895378558e+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) PT63160.100S Tue Nov 5 18:33:33 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1.056237 -0.447637 -0.454538 -0.414504 -1.150001 0.416009 0.402344 -0.597460 0.251546 -0.582699 0.349471 0.359140 0.264851 -0.690791 0.274605 -0.659166 0.267013 -0.610153 0.298702 0.330471 -0.782910 0.451851 0.268898 -0.674300 0.279923 0.383662 -1.054082 0.543527 0.441526 -1.032197 0.467889 0.492234 -0.740727 0.369071 0.363730 -0.894880 0.418494 0.412964 -0.724517 0.361609 0.369653 -0.644573 0.280457 0.378824 -0.593792 0.304373 0.589081 0.300772 -1.00000 -24.56637 -24.56634 -24.56574 -19.04358 -19.04298 -19.04272 -19.04143 -19.04133 -19.04014 -19.03780 -19.03721 -19.03591 -19.03401 -19.03352 -19.03033 -19.02908 -19.02843 -19.02052 -6.77722 -1.11863 -1.07739 -1.07528 -0.94929 -0.94305 -0.93733 -0.93390 -0.93249 -0.92888 -0.92865 -0.92625 -0.92475 -0.92053 -0.91990 -0.91602 -0.91136 -0.90719 -0.90035 -0.50085 -0.46482 -0.46069 -0.45461 -0.45353 -0.45145 -0.44858 -0.44781 -0.44609 -0.44485 -0.44190 -0.44142 -0.43967 -0.43511 -0.43095 -0.42974 -0.42040 -0.41597 -0.36599 -0.35293 -0.34744 -0.34440 -0.33946 -0.33691 -0.33067 -0.32936 -0.32620 -0.32034 -0.31932 -0.31722 -0.31239 -0.30566 -0.30377 -0.30310 -0.29495 -0.29128 -0.28934 -0.28480 -0.27060 -0.24639 -0.24473 -0.24407 -0.24193 -0.24149 -0.23801 -0.23580 -0.23476 -0.23394 -0.23089 -0.22926 -0.22679 -0.22624 -0.21918 -0.21522 0.07295 0.09801 0.10177 0.10842 0.13788 0.14064 0.14299 0.15045 0.15359 0.17586 0.18149 0.18550 0.18900 0.19379 0.19666 0.19948 0.20042 0.21512 0.22369 0.22535 0.22797 0.23066 0.23213 0.23330 0.23865 0.24375 0.24952 0.25130 0.25722 0.26149 0.26757 0.27046 0.27302 0.27428 0.27905 0.28159 0.28394 0.28682 0.28882 0.29007 0.29260 0.29918 0.30018 0.30447 0.30764 0.31013 0.31299 0.31329 0.31430 0.32371 0.32497 0.32639 0.33150 0.33342 0.33578 0.33798 0.33977 0.34315 0.34367 0.34468 0.34814 0.34992 0.35160 0.35569 0.35895 0.36363 0.36376 0.36743 0.37082 0.37484 0.37953 0.38859 0.38939 0.39371 0.39667 0.41677 0.42106 0.42821 0.43581 0.44085 0.44929 0.45890 0.46371 0.47067 0.48581 0.49193 0.50041 0.51114 0.51802 0.52408 0.53371 0.53486 0.54248 0.55072 0.55898 0.56615 0.57077 0.57207 0.57788 0.58567 0.58780 0.60099 0.60353 0.60812 0.61537 0.61816 0.62142 0.62629 0.63119 0.64008 0.64454 0.64504 0.65680 0.65886 0.66267 0.66815 0.67354 0.68000 0.68463 0.69160 0.69739 0.70097 0.70559 0.71335 0.71739 0.72799 0.73147 0.73851 0.74242 0.74364 0.74868 0.75088 0.76447 0.76582 0.77757 0.78323 0.78948 0.80156 0.81646 0.84082 0.86967 0.91190 1.01175 1.02799 1.03733 1.04664 1.05220 1.05417 1.06074 1.06274 1.06750 1.07228 1.08341 1.08721 1.09636 1.09905 1.10712 1.11220 1.11609 1.11832 1.12133 1.12856 1.13423 1.13678 1.13797 1.14997 1.15790 1.16207 1.16692 1.16930 1.17261 1.17717 1.18015 1.18616 1.19110 1.20478 1.20921 1.21578 1.22762 1.23557 1.24064 1.24483 1.25905 1.26199 1.27869 1.28731 1.30499 1.32537 1.34764 1.35266 1.35851 1.36778 1.37512 1.37647 1.38318 1.38718 1.39286 1.40615 1.41003 1.41870 1.42187 1.42426 1.43080 1.44204 1.44534 1.45453 1.46115 1.46281 1.47398 1.47900 1.48769 1.49466 1.49938 1.50108 1.50362 1.51035 1.51733 1.52394 1.53407 1.53913 1.54332 1.55033 1.56038 1.56396 1.56731 1.57782 1.58217 1.59197 1.59279 1.60026 1.60295 1.61171 1.62178 1.62717 1.63786 1.64260 1.65649 1.66164 1.66542 1.67186 1.68128 1.69355 1.69530 1.70508 1.71040 1.71895 1.72495 1.73586 1.74097 1.75664 1.76706 1.77776 1.78747 1.79312 1.79930 1.80483 1.81458 1.82545 1.83067 1.84534 1.85183 1.85506 1.86357 1.86884 1.87871 1.88694 1.89167 1.89890 1.92003 1.93135 1.95519 1.96157 1.98344 2.03427 2.13227 2.16604 2.19017 2.19703 2.21429 2.22190 2.24641 2.25578 2.26855 2.27835 2.28982 2.29774 2.31234 2.32441 2.34520 2.34677 2.35092 2.36494 2.37351 2.39145 2.39639 2.40046 2.40867 2.41841 2.42010 2.44189 2.45323 2.45953 2.47599 2.48521 2.50243 2.50563 2.53542 2.57277 2.61726 2.69084 2.69445 2.70056 2.70113 2.72154 2.73900 2.74163 2.76844 2.77602 2.77959 2.79054 2.80708 2.81527 2.82352 2.82733 2.83868 2.84389 2.86363 2.87016 2.88075 2.90401 2.91006 2.91616 2.93235 2.95003 2.96402 2.97936 3.03710 3.10172 3.16536 3.16971 3.18167 3.18719 3.18926 3.19142 3.19641 3.19741 3.20790 3.20952 3.21393 3.21620 3.21862 3.22158 3.22575 3.22972 3.23351 3.24020 3.24178 3.24392 3.24961 3.25735 3.26561 3.26783 3.27344 3.27649 3.28507 3.29195 3.30638 3.31093 3.32658 3.40551 3.41484 3.41880 3.42602 3.42958 3.43544 3.44918 3.45149 3.45655 3.46459 3.46517 3.47913 3.50118 3.50797 3.66549 3.76227 3.76846 3.78673 3.79283 3.79982 3.80397 3.81664 3.81674 3.82604 3.83451 3.86530 3.87571 3.88687 3.89237 3.90105 3.91801 3.93429 3.93815 3.95013 3.95488 3.97371 3.98094 3.99552 3.99945 4.00469 4.01166 4.01928 4.02183 4.02542 4.02901 4.03520 4.03763 4.04753 4.06099 4.07662 4.08734 4.11045 4.13235 4.18001 4.29955 4.31478 4.47760 4.74518 4.75412 5.10451 5.11329 5.11851 5.12154 5.12518 5.13493 5.14968 5.15188 5.16118 5.16878 5.20935 5.23508 5.25791 5.27277 5.35258 5.45847 5.45897 5.47672 5.49675 5.50220 5.50554 5.52180 5.52482 5.53362 5.55173 5.55784 5.57002 5.58231 5.59330 5.62677 5.69905 5.71980 5.73935 5.74971 5.75310 5.75987 5.76722 5.77077 5.78688 5.79668 5.79772 5.79947 5.82226 5.84981 5.86872 6.48005 6.50100 6.53175 6.53730 6.55475 6.56899 6.63350 6.74384 6.78234 14.67838 49.98969 49.99544 49.99811 50.00605 50.00806 50.01220 50.01800 50.01977 50.02261 50.03494 50.04130 50.04509 50.05600 50.06172 50.10478 66.94586 66.95309 66.96122 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 1.057866 -0.444872 -0.461255 -0.404425 -1.096644 0.400669 0.383997 -0.595121 0.258653 -0.584614 0.337601 0.349010 0.270709 -0.678157 0.273316 -0.663524 0.298361 -0.624030 0.317295 0.321302 -0.769114 0.436620 0.259629 -0.661840 0.284717 0.365471 -1.032213 0.526954 0.438077 -0.951281 0.435970 0.460808 -0.734169 0.356727 0.364295 -0.893905 0.420686 0.418374 -0.707998 0.357132 0.360142 -0.635525 0.286926 0.350902 -0.594245 0.301884 0.535616 0.303222 -1.00000 -2.95841014e-01 6.65988277e-01 -4.49369953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7520 1.6928 -1.1422 2.1761 -184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651 -15.5726 3.0261 12.5465 3.6766 1.5028 2.0651 5.0281 13.2502 -67.5658 -7.3565 -5.7241 34.7527 1.4163 32.7892 -21.7073 -11.6201 -5652.0976 -2768.6122 -2528.0112 130.1921 -15.1202 32.6348 -65.1714 31.1129 20.1990 -1340.5623 -1161.0355 -921.3005 42.4660 -30.4894 -33.7740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3944049 7.979E-9 1.901E-5 -11.6439486,1.9685453,9.6754034,2.3954035,1.3466025,0.225839 C01 [X(B1F3H29O15)] -0.2970981 0.7337673 -0.3260581 -0.000005776 -0.000002269 0.000101234 -0.000000842 -0.000009149 -0.000041525 -0.000010965 -0.000005218 -0.000001782 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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:.4782,.8877,-1.2675;1.1459,.1453,-2.2805;1.1873,2.0943,-1.0014;-.8139,1.2649,-1.7855;.3498,.1393,-.0498;-3.7435,1.8145,-.4449;3.4609,-1.7484,-.0448;-.3916,-2.4439,-2.5851;.169,-1.7079,-2.8646;.7757,2.9399,1.9213;-.0951,2.5127,2.0174;-.0298,-2.686,-1.7071;.8807,3.03,.9641;-3.0081,2.421,-.2149;-2.3579,2.3157,-.9235;3.1144,-2.1631,.7774;3.0808,-1.4429,1.4211;-.0629,-.599,3.529;-.6601,.0835,3.1856;.8078,-.3543,3.172;-2.5308,-.9532,-1.6958;-1.9389,-1.6304,-2.0939;-2.0051,-.1397,-1.7721;3.8215,-.7784,-1.516;2.9765,-.6089,-1.9564;4.0453,.0893,-1.1213;-1.4838,1.1541,1.6711;-2.1018,1.7008,1.1307;-.8652,.7589,1.012;.5104,-2.5429,.0174;1.4476,-2.5816,.3182;-.0534,-2.7949,.791;-3.1042,-1.1848,1.0576;-2.6446,-.4089,1.4267;-2.8052,-1.2181,.1248;2.1846,.5174,1.9425;1.5839,.3379,1.183;1.8978,1.4137,2.2092;-1.0912,-2.8772,2.1819;-1.9248,-2.4777,1.8708;-.7115,-2.1965,2.7726;3.9035,1.6408,-.1237;3.1191,2.0278,-.5398;3.5527,1.273,.7067;-4.8546,.3494,-.7213;-4.6814,-.1493,.0939;.3357,-.8469,-.1389;-4.3439,-.158,-1.374; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OBF3OH CONF1 gas EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4782,.8877,-1.2675;1.1459,.1453,-2.2805;1.1873,2.0943,-1.0014;-.8139,1.2649,-1.7855;.3498,.1393,-.0498;-3.7435,1.8145,-.4449;3.4609,-1.7484,-.0448;-.3916,-2.4439,-2.5851;.169,-1.7079,-2.8646;.7757,2.9399,1.9213;-.0951,2.5127,2.0174;-.0298,-2.686,-1.7071;.8807,3.03,.9641;-3.0081,2.421,-.2149;-2.3579,2.3157,-.9235;3.1144,-2.1631,.7774;3.0808,-1.4429,1.4211;-.0629,-.599,3.529;-.6601,.0835,3.1856;.8078,-.3543,3.172;-2.5308,-.9532,-1.6958;-1.9389,-1.6304,-2.0939;-2.0051,-.1397,-1.7721;3.8215,-.7784,-1.516;2.9765,-.6089,-1.9564;4.0453,.0893,-1.1213;-1.4838,1.1541,1.6711;-2.1018,1.7008,1.1307;-.8652,.7589,1.012;.5104,-2.5429,.0174;1.4476,-2.5816,.3182;-.0534,-2.7949,.791;-3.1042,-1.1848,1.0576;-2.6446,-.4089,1.4267;-2.8052,-1.2181,.1248;2.1846,.5174,1.9425;1.5839,.3379,1.183;1.8978,1.4137,2.2092;-1.0912,-2.8772,2.1819;-1.9248,-2.4777,1.8708;-.7115,-2.1965,2.7726;3.9035,1.6408,-.1237;3.1191,2.0278,-.5398;3.5527,1.273,.7067;-4.8546,.3494,-.7213;-4.6814,-.1493,.0939;.3357,-.8469,-.1389;-4.3439,-.158,-1.374; Optimization 14H2OBF3OH CONF1 gas 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/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4224 1.4246 1.4422 1.4351 1.8417 1.7285 1.7556 0.9903 0.9806 1.8593 0.9839 1.7987 0.9665 0.98 1.8159 0.9747 0.9672 1.9161 1.9734 1.8128 0.9674 1.775 0.9665 1.7788 0.9698 0.9724 1.8828 0.9836 0.9715 1.8601 0.9679 0.9791 1.85 0.9863 0.9865 1.9622 0.985 0.9899 1.7121 1.7373 0.9744 0.9801 1.9297 0.9848 0.9781 1.9924 0.9753 0.978 0.9686 0.9737 0.9713 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 22 22 23 8 7 7 25 11 11 28 28 29 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 23 35 35 21 25 26 26 28 29 29 34 34 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 43 44 44 42 46 48 48 109.9598 107.5346 111.9673 106.9502 109.1351 111.1627 112.1719 113.4002 118.2912 116.3758 91.2722 113.7229 100.7118 103.4821 103.3791 100.541 103.6146 99.1624 99.1685 155.9501 160.5229 105.3576 108.044 99.6637 104.7566 102.3283 108.3435 104.1453 104.0486 111.9923 102.6579 112.7564 106.0183 158.5442 106.9557 101.1877 103.1701 98.9426 87.2324 104.4104 90.1513 88.2055 124.8153 123.6139 87.7623 107.0518 99.4362 105.3923 104.1082 94.914 101.0621 101.4463 90.5545 91.3204 149.3866 103.6413 102.627 103.8528 158.6218 99.5244 99.8266 103.0382 156.8777 99.9798 101.375 101.653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 16 4 24 11 14 5 16 30 27 21 5 18 5 14 16 4 24 11 14 5 16 30 27 21 5 18 5 6 7 23 26 27 28 29 31 32 34 35 37 41 47 6 7 23 26 27 28 29 31 32 34 35 37 41 47 45 24 21 42 34 27 27 30 39 33 33 36 39 30 45 24 21 42 34 27 27 30 39 33 33 36 39 30 7 4 6 1 28 1 10 2 6 6 5 7 1 7 7 4 6 1 28 1 10 2 6 6 5 7 1 7 -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 -2 167.0062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3425 184.6522 163.7206 189.0938 165.2662 174.6833 166.412 170.135 173.4674 184.386 187.5484 166.2496 173.0195 174.5603 176.8249 187.1728 169.2945 177.6112 186.8461 182.4628 188.723 186.9508 164.794 166.5085 181.6588 185.4694 169.2192 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 6 6 6 15 15 15 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 8 8 8 7 7 7 17 17 17 19 19 20 20 23 35 22 22 23 23 7 7 25 25 28 28 29 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 26 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 12 12 12 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 24 24 24 24 27 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 30 30 30 30 30 30 30 30 30 39 39 39 39 22 22 33 33 33 33 42 42 42 42 33 33 33 33 39 39 39 39 39 39 40 40 38 38 44 44 40 40 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 28 29 31 32 47 12 32 47 12 32 47 32 40 32 40 8 8 34 40 34 40 43 44 43 44 35 40 35 40 40 41 40 41 40 41 39 39 10 10 42 42 33 33 36 36 76.7138 -165.216 -46.1738 -161.2669 93.6396 -26.5268 76.7571 -28.3365 -148.5028 -40.9679 -146.0614 93.7722 -47.6362 68.6655 -75.3565 22.1861 112.7316 45.4754 143.0179 -126.4366 146.9528 -115.5047 -24.9592 -25.8088 99.5233 -151.2438 114.9322 -119.7357 -10.5028 -152.4128 -27.0806 82.1523 70.9588 -20.8318 -45.1722 -136.9628 -159.1469 109.0625 -179.3407 92.6425 4.6432 73.0517 -14.965 -102.9644 115.3277 12.3974 12.8473 -90.083 -95.8382 10.4471 14.7323 121.0177 56.7744 -49.883 -39.757 66.9824 51.2249 -50.6121 60.2042 -45.3144 -107.4685 -3.3094 -110.5939 96.3864 -10.6506 24.2089 -168.6994 -62.5144 132.2736 -60.6347 45.5503 91.7172 -13.1565 -17.6386 -122.5123 29.3157 -84.3187 111.7636 11.9311 -1.3387 -101.1712 -113.6194 -9.89 -6.1387 97.5907 71.8848 173.4076 -32.7518 68.771 -37.1236 -143.5211 158.2214 51.824 55.5692 -50.8283 -40.1877 65.2442 -2.2937 88.5396 15.7163 -85.7466 -50.8471 56.1027 -76.8688 25.3992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00086 0.00093 0.00100 0.00109 0.00169 0.00215 0.00250 0.00275 0.00303 0.00316 0.00350 0.00379 0.00397 0.00437 0.00477 0.00505 0.00588 0.00605 0.00639 0.00668 0.00722 0.00751 0.00804 0.00836 0.00867 0.00896 0.00938 0.00970 0.00995 0.01044 0.01063 0.01154 0.01174 0.01225 0.01247 0.01275 0.01315 0.01324 0.01354 0.01397 0.01430 0.01448 0.01474 0.01502 0.01561 0.01709 0.01714 0.01727 0.01747 0.01854 0.01892 0.01943 0.02027 0.02072 0.02100 0.02143 0.02220 0.02246 0.02300 0.02388 0.02394 0.02487 0.02570 0.02631 0.02681 0.02723 0.02823 0.02914 0.03062 0.03151 0.03313 0.03891 0.04119 0.04176 0.04283 0.04436 0.04554 0.04874 0.05129 0.05390 0.05654 0.06269 0.06468 0.06833 0.06956 0.07275 0.07488 0.08151 0.08306 0.08434 0.08754 0.09578 0.10159 0.10490 0.10883 0.12535 0.14720 0.16422 0.17790 0.21303 0.24583 0.27666 0.28676 0.34989 0.37264 0.38603 0.39390 0.39879 0.41998 0.43213 0.43651 0.44574 0.45149 0.45549 0.45579 0.46547 0.46869 0.47414 0.47633 0.47942 0.48165 0.48827 0.49133 0.49201 0.49472 0.49825 0.49887 0.50352 0.51088 0.51465 0.51627 0.51847 0.51931 0.52278 0.54837 0.72439 1.39374 Angle between quadratic step and forces= 70.65 degrees. 1 2 3 0.00095069 0.00000312 0.00000000 0.00000301 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.68794 2.69211 2.72538 2.71186 3.48037 3.26631 3.31765 1.87134 1.85310 3.51364 1.85923 3.39910 1.82639 1.85197 3.43146 1.84185 1.82777 3.62083 3.72922 3.42568 1.82819 3.35434 1.82649 3.36146 1.83259 1.83754 3.55793 1.85866 1.83587 3.51512 1.82898 1.85027 3.49609 1.86388 1.86428 3.70794 1.86141 1.87062 3.23547 3.28309 1.84138 1.85213 3.64666 1.86103 1.84839 3.76502 1.84300 1.84809 1.83037 1.83995 1.83541 1.83633 1.91916 1.87683 1.95420 1.86663 1.90477 1.94016 1.95777 1.97921 2.06457 2.03114 1.59300 1.98484 1.75775 1.80610 1.80431 1.75477 1.80842 1.73071 1.73082 2.72184 2.80165 1.83884 1.88572 1.73946 1.82835 1.78597 1.89095 1.81768 1.81599 1.95464 1.79172 1.96797 1.85037 2.76712 1.86673 1.76606 1.80066 1.72687 1.52249 1.82230 1.57344 1.53948 2.17844 2.15747 1.53174 1.86841 1.73549 1.83944 1.81703 1.65656 1.76387 1.77057 1.58047 1.59384 2.60729 1.80888 1.79118 1.81257 2.76847 1.73703 1.74230 1.79836 2.73803 1.74498 1.76933 1.77418 2.91481 2.95558 3.22279 2.85746 3.30031 2.88444 3.04880 2.90444 2.96942 3.02758 3.21814 3.27334 2.90160 3.01976 3.04665 3.08618 3.26678 2.95475 3.09990 3.26108 3.18458 3.29384 3.26291 2.87620 2.90612 3.17054 3.23705 2.95343 1.33891 -2.88356 -0.80588 -2.81464 1.63432 -0.46298 1.33966 -0.49456 -2.59186 -0.71502 -2.54925 1.63663 -0.83141 1.19844 -1.31522 0.38722 1.96754 0.79369 2.49613 -2.20674 2.56481 -2.01594 -0.43562 -0.45045 1.73701 -2.63970 2.00595 -2.08978 -0.18331 -2.66010 -0.47265 1.43383 1.23846 -0.36358 -0.78840 -2.39045 -2.77764 1.90350 -3.13009 1.61692 0.08104 1.27499 -0.26119 -1.79707 2.01285 0.21637 0.22423 -1.57225 -1.67269 0.18234 0.25713 2.11216 0.99090 -0.87062 -0.69389 1.16906 0.89404 -0.88335 1.05076 -0.79088 -1.87568 -0.05776 -1.93023 1.68226 -0.18589 0.42253 -2.94436 -1.09108 2.30861 -1.05827 0.79500 1.60077 -0.22962 -0.30785 -2.13824 0.51166 -1.47164 1.95064 0.20824 -0.02336 -1.76577 -1.98303 -0.17261 -0.10714 1.70328 1.25463 3.02653 -0.57163 1.20028 -0.64793 -2.50492 2.76148 0.90450 0.96987 -0.88712 -0.70141 1.13873 -0.04003 1.54531 0.27430 -1.49656 -0.88745 0.97918 -1.34161 0.44330 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00000 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0.2650722 0.1846218 0.1825692 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= 7.04D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39440490416 -1471.39440490 1 1.466805284401e+03 -7.811414053550e+03 2.719895376465e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.18% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 7.53D+01 1.49D+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= 5.69D+00 2.82D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.78D-02 1.85D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.61D-04 1.38D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.19D-07 4.11D-05. 100 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.51D-10 2.00D-06. 4 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 2.89D-13 3.35D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.38D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 827 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.780 0.199 145.838 0.206 0.353 143.367 181.571 0.753 177.416 -0.430 0.315 178.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32839.800S Tue Nov 5 19:47:51 2024 -24.56637 -24.56634 -24.56574 -19.04358 -19.04298 -19.04272 -19.04143 -19.04133 -19.04014 -19.03780 -19.03721 -19.03591 -19.03401 -19.03352 -19.03033 -19.02908 -19.02843 -19.02052 -6.77722 -1.11863 -1.07739 -1.07528 -0.94929 -0.94305 -0.93733 -0.93390 -0.93249 -0.92888 -0.92865 -0.92625 -0.92475 -0.92053 -0.91990 -0.91602 -0.91136 -0.90719 -0.90035 -0.50085 -0.46482 -0.46069 -0.45461 -0.45353 -0.45145 -0.44858 -0.44781 -0.44609 -0.44485 -0.44190 -0.44142 -0.43967 -0.43511 -0.43095 -0.42974 -0.42040 -0.41597 -0.36599 -0.35293 -0.34744 -0.34440 -0.33946 -0.33691 -0.33067 -0.32936 -0.32620 -0.32034 -0.31932 -0.31722 -0.31239 -0.30566 -0.30377 -0.30310 -0.29495 -0.29128 -0.28934 -0.28480 -0.27060 -0.24639 -0.24473 -0.24407 -0.24193 -0.24149 -0.23801 -0.23580 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1.69355 1.69530 1.70508 1.71040 1.71895 1.72495 1.73586 1.74097 1.75664 1.76706 1.77776 1.78747 1.79312 1.79930 1.80483 1.81458 1.82545 1.83067 1.84534 1.85183 1.85506 1.86357 1.86884 1.87871 1.88694 1.89167 1.89890 1.92003 1.93135 1.95519 1.96157 1.98344 2.03427 2.13227 2.16604 2.19017 2.19703 2.21429 2.22190 2.24641 2.25578 2.26855 2.27835 2.28982 2.29774 2.31234 2.32441 2.34520 2.34677 2.35092 2.36494 2.37351 2.39145 2.39639 2.40046 2.40867 2.41841 2.42010 2.44189 2.45323 2.45953 2.47599 2.48521 2.50243 2.50563 2.53542 2.57277 2.61726 2.69084 2.69445 2.70056 2.70113 2.72154 2.73900 2.74163 2.76844 2.77602 2.77959 2.79054 2.80708 2.81527 2.82352 2.82733 2.83868 2.84389 2.86363 2.87016 2.88075 2.90401 2.91006 2.91616 2.93235 2.95003 2.96402 2.97936 3.03710 3.10172 3.16536 3.16971 3.18167 3.18719 3.18926 3.19142 3.19641 3.19741 3.20790 3.20952 3.21393 3.21620 3.21862 3.22158 3.22575 3.22972 3.23351 3.24020 3.24178 3.24392 3.24961 3.25735 3.26561 3.26783 3.27344 3.27649 3.28507 3.29195 3.30638 3.31093 3.32658 3.40551 3.41484 3.41880 3.42602 3.42958 3.43544 3.44918 3.45149 3.45655 3.46459 3.46517 3.47913 3.50118 3.50797 3.66549 3.76227 3.76846 3.78673 3.79283 3.79982 3.80397 3.81664 3.81674 3.82604 3.83451 3.86530 3.87571 3.88687 3.89237 3.90105 3.91801 3.93429 3.93815 3.95013 3.95488 3.97371 3.98094 3.99552 3.99945 4.00469 4.01166 4.01928 4.02183 4.02542 4.02901 4.03520 4.03763 4.04753 4.06099 4.07662 4.08734 4.11045 4.13235 4.18001 4.29955 4.31478 4.47760 4.74518 4.75412 5.10451 5.11329 5.11851 5.12154 5.12518 5.13493 5.14968 5.15188 5.16118 5.16878 5.20935 5.23508 5.25791 5.27277 5.35258 5.45847 5.45897 5.47672 5.49675 5.50220 5.50554 5.52180 5.52482 5.53362 5.55173 5.55784 5.57002 5.58231 5.59330 5.62677 5.69905 5.71980 5.73935 5.74971 5.75310 5.75987 5.76722 5.77077 5.78688 5.79668 5.79772 5.79947 5.82226 5.84981 5.86872 6.48005 6.50100 6.53175 6.53730 6.55475 6.56899 6.63350 6.74384 6.78234 14.67838 49.98969 49.99544 49.99811 50.00605 50.00806 50.01220 50.01800 50.01977 50.02261 50.03494 50.04130 50.04509 50.05600 50.06172 50.10478 66.94586 66.95309 66.96122 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 1.057866 -0.444872 -0.461255 -0.404425 -1.096644 0.400669 0.383997 -0.595121 0.258653 -0.584614 0.337601 0.349010 0.270709 -0.678157 0.273315 -0.663524 0.298361 -0.624030 0.317295 0.321302 -0.769114 0.436620 0.259629 -0.661840 0.284717 0.365471 -1.032213 0.526954 0.438077 -0.951281 0.435970 0.460808 -0.734169 0.356727 0.364295 -0.893905 0.420686 0.418374 -0.707998 0.357132 0.360142 -0.635525 0.286926 0.350902 -0.594245 0.301884 0.535616 0.303222 -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 1.057866 -0.444872 -0.461255 -0.404425 -0.561027 0.012543 0.023697 -0.004173 0.018835 0.014567 -0.072865 -0.011652 -0.067182 -0.054503 -0.013147 -0.054846 0.009276 0.002302 0.010861 -1.00000 -2.95840612e-01 6.65987257e-01 -4.49369528e-01 1.57779731e+02 1.98961793e-01 1.45837558e+02 2.06064121e-01 3.52598201e-01 1.43367327e+02 -4.2747 -0.0010 -0.0010 -0.0006 1.1457 6.0389 48.3230 54.3959 56.9572 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 48.3213 54.3943 56.9560 63.6088 66.6733 68.6818 71.9623 74.2199 75.6470 78.2512 80.6919 84.0623 89.4134 94.3819 102.3986 103.6152 106.4850 111.8287 114.3235 123.6102 137.5246 145.0213 149.9256 162.5593 171.3489 173.6694 187.9922 189.2550 196.2026 200.1837 208.0718 214.7130 218.2445 226.9116 230.9228 238.5193 248.7587 253.5918 277.8283 285.6350 303.7129 318.5435 350.0308 380.3924 389.6486 403.9161 417.2552 430.1617 444.0121 453.5645 456.0960 469.9695 483.4306 497.7649 501.7524 506.1138 510.9079 517.2768 521.7698 533.0537 541.5435 547.8458 565.9309 576.3156 598.6917 606.2614 629.8391 635.4570 655.6744 662.1764 684.5245 687.0427 705.9327 725.6693 728.6163 738.9011 753.7712 758.8830 795.4139 808.0203 834.5972 849.3823 879.0892 912.0317 920.3567 929.4370 939.2148 956.9712 977.3054 983.4491 1014.6247 1040.9032 1080.7052 1102.1019 1314.2629 1680.1396 1681.7151 1688.3431 1694.1633 1699.4151 1702.9544 1704.9804 1714.2615 1722.1199 1727.7284 1731.5923 1736.8957 1741.3069 1744.0246 3232.6447 3336.7812 3360.5186 3390.4573 3400.3885 3452.0196 3455.6067 3469.1298 3516.9594 3522.4585 3548.3322 3556.2363 3565.7860 3571.9443 3615.3164 3634.8187 3650.1591 3657.9453 3676.9012 3688.5191 3706.1409 3737.2232 3751.5656 3769.8826 3782.0747 3787.5193 3798.6035 3800.7960 3807.5826 7.5958 7.1048 6.8201 7.1439 7.1713 7.5433 6.9111 6.9319 7.8846 7.6084 7.4128 7.3880 7.8348 7.4073 6.6703 7.1549 7.9978 7.0706 6.6340 6.7205 8.0909 6.5197 6.3291 6.6808 7.2976 6.4775 7.2167 7.5906 7.0537 6.9467 6.9925 6.5212 7.1800 7.3286 7.1255 6.8190 6.5599 6.6108 6.2750 6.1198 6.0938 6.4564 6.6086 1.1803 4.4656 1.0589 1.0898 1.0795 1.0480 1.0971 1.0534 1.0683 1.1317 1.2749 1.4388 1.5818 1.1544 1.2191 3.2842 1.8375 1.3214 1.1688 1.0613 1.0702 1.0546 1.0673 1.0488 1.0545 1.0748 1.0608 1.0562 1.0700 1.0761 1.0648 1.0586 3.1709 1.2144 1.1209 1.0543 1.0735 1.0569 1.0521 1.0597 1.3193 1.0676 1.2123 1.3507 1.2155 1.0786 1.7152 2.5450 1.0627 1.2702 3.6354 1.1640 1.0743 1.0732 1.0749 1.0742 1.0747 1.0779 1.0734 1.0728 1.0699 1.0693 1.0681 1.0696 1.0710 1.0710 1.0671 1.0728 1.0625 1.0704 1.0671 1.0651 1.0631 1.0642 1.0629 1.0596 1.0613 1.0595 1.0638 1.0583 1.0719 1.0624 1.0609 1.0627 1.0522 1.0527 1.0612 1.0781 1.0756 1.0703 1.0676 1.0684 1.0695 1.0682 1.0672 0.0104 0.0124 0.0130 0.0170 0.0188 0.0210 0.0211 0.0225 0.0266 0.0274 0.0284 0.0308 0.0369 0.0389 0.0412 0.0453 0.0534 0.0521 0.0511 0.0605 0.0902 0.0808 0.0838 0.1040 0.1262 0.1151 0.1503 0.1602 0.1600 0.1640 0.1784 0.1771 0.2015 0.2223 0.2239 0.2286 0.2392 0.2505 0.2854 0.2942 0.3312 0.3860 0.4771 0.1006 0.3995 0.1018 0.1118 0.1177 0.1217 0.1330 0.1291 0.1390 0.1558 0.1861 0.2134 0.2387 0.1775 0.1922 0.5268 0.3076 0.2283 0.2067 0.2003 0.2094 0.2227 0.2311 0.2451 0.2509 0.2722 0.2741 0.2916 0.2976 0.3159 0.3304 0.3311 1.0200 0.4065 0.3803 0.3930 0.4129 0.4338 0.4472 0.4825 0.6466 0.5328 0.6170 0.7020 0.6558 0.6070 0.9774 1.5437 0.6784 0.8741 2.6016 1.1846 1.7868 1.7883 1.8053 1.8166 1.8287 1.8418 1.8385 1.8574 1.8694 1.8807 1.8869 1.9011 1.9134 1.9192 6.5704 7.0376 7.0693 7.2498 7.2699 7.4779 7.4792 7.5462 7.7457 7.7460 7.8727 7.8945 7.9696 7.9558 8.2549 8.2698 8.3284 8.3778 8.3810 8.4387 8.5880 8.8717 8.9195 8.9620 8.9974 9.0298 9.0928 9.0918 9.1159 0.4300 0.6373 0.6582 0.2259 0.3694 0.1424 0.7956 0.2364 0.0847 1.1088 0.0903 0.3400 0.8871 3.1648 2.0530 0.6864 1.2051 3.6275 0.8723 1.8057 6.2341 0.5939 0.2403 1.8288 2.7791 1.8562 3.9466 9.6388 40.4323 19.3172 27.3522 5.5490 35.4998 73.8328 37.2930 2.7566 47.9565 13.5709 15.5792 9.1244 2.6298 2.0731 16.2604 18.3032 21.4478 3.2857 16.9444 27.1300 29.8058 13.6434 20.6162 35.6557 41.5855 41.0138 42.0459 3.9974 57.0413 9.3945 31.1019 41.5623 32.1109 35.8871 53.8180 89.9464 96.9685 39.1979 101.6585 20.3952 6.2615 262.2921 68.9735 229.9556 72.9591 241.5384 182.7053 56.3800 60.3697 205.9188 323.5357 811.6020 88.4055 120.6470 185.1835 14.0969 54.5107 268.1683 294.2261 163.3683 123.6943 169.5234 232.9018 225.7346 99.3205 445.0253 93.4923 92.2805 51.9569 41.4374 125.5907 73.5491 93.7442 131.6916 222.7469 46.7489 44.0021 90.9370 127.1865 117.6382 16.2792 698.7456 892.2506 176.1302 723.3357 1284.9312 726.7076 466.5907 505.9013 349.7907 450.9571 488.4567 433.8595 386.4053 339.7441 319.9651 716.1471 300.4102 466.0864 55.3207 195.5675 345.4176 218.0329 198.5520 102.6747 484.3136 101.7352 46.3258 252.6099 170.1393 -0.01 -0.10 -0.03 0.04 -0.09 -0.00 -0.08 -0.06 -0.04 -0.02 -0.17 -0.06 -0.01 -0.08 -0.02 0.19 0.19 -0.05 0.05 0.12 -0.02 -0.09 -0.09 0.04 -0.09 -0.11 -0.01 -0.06 -0.02 0.08 -0.04 -0.07 0.05 -0.04 -0.08 0.02 -0.06 0.07 0.08 0.25 0.13 -0.07 0.23 0.03 -0.05 0.04 0.07 -0.04 0.00 0.06 -0.01 -0.00 -0.07 0.01 -0.00 -0.07 0.03 -0.00 -0.06 0.00 -0.08 -0.07 0.07 -0.11 -0.09 0.07 -0.05 -0.09 0.05 0.10 0.20 0.02 0.11 0.14 -0.00 0.04 0.21 0.03 0.02 -0.06 -0.01 0.09 0.00 -0.04 0.02 -0.08 0.00 0.04 -0.08 -0.01 0.04 -0.04 -0.02 0.04 -0.06 -0.02 -0.06 0.03 0.05 -0.01 0.01 0.02 -0.09 -0.01 0.05 -0.05 -0.01 0.01 -0.03 -0.03 -0.01 -0.08 -0.02 0.01 -0.01 -0.04 -0.05 -0.01 -0.03 -0.02 -0.00 -0.05 -0.03 -0.10 0.22 0.03 -0.14 0.12 0.03 -0.08 0.15 0.02 0.10 0.27 0.03 0.06 0.26 0.03 0.01 -0.08 -0.02 -0.00 0.19 0.03 -0.04 0.04 -0.04 -0.01 0.05 -0.04 -0.09 0.07 -0.07 -0.06 -0.02 -0.03 0.00 0.05 -0.03 0.06 0.05 0.05 -0.03 0.02 0.29 0.10 0.03 -0.00 0.06 0.06 -0.00 -0.00 0.04 0.09 0.01 -0.00 0.08 0.11 0.04 -0.01 -0.02 0.11 0.09 0.07 0.05 0.05 0.06 0.03 0.05 -0.04 0.10 0.31 -0.09 0.16 0.21 0.08 -0.18 -0.09 0.07 -0.14 -0.03 0.07 -0.14 -0.09 0.02 -0.05 -0.01 0.04 -0.04 0.00 -0.00 -0.04 -0.02 -0.11 -0.16 0.18 -0.10 -0.21 0.16 -0.09 -0.12 0.04 0.04 -0.01 0.04 0.04 0.01 0.06 0.04 0.01 0.01 0.04 0.06 0.02 0.01 0.08 0.12 -0.03 -0.01 -0.04 0.02 -0.00 -0.03 0.05 -0.02 -0.02 0.02 -0.01 -0.03 0.05 0.04 -0.10 0.03 0.07 -0.09 0.04 0.03 -0.02 -0.08 -0.14 -0.06 -0.06 -0.08 -0.05 -0.03 -0.16 -0.05 -0.06 -0.02 -0.22 -0.07 -0.04 -0.21 -0.02 0.05 -0.19 0.06 0.06 0.02 0.08 0.03 0.01 0.02 0.05 -0.01 0.00 0.05 -0.01 -0.07 0.02 0.04 -0.06 0.02 0.05 -0.09 0.03 0.05 -0.07 0.00 0.03 -0.07 0.02 0.04 0.07 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF1 gas 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 2153.3827682527 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) -0.0637804724 0.000000 1.422398 0.000000 1.424606 2.331556 0.000000 1.442208 2.310686 2.303790 0.000000 1.435056 2.368490 2.330059 2.373543 0.000000 4.399752 5.482859 4.969980 3.268297 4.440422 0.000000 4.164287 3.734141 4.566340 5.512183 3.639059 8.047247 0.000000 3.686762 3.026684 5.059258 3.817397 3.694611 5.826585 4.666761 0.000000 3.063308 2.174883 4.354921 3.311823 3.371671 5.793975 4.334703 0.966486 0.000000 3.803747 5.059822 3.070352 4.367285 3.451114 5.223901 5.749486 7.117276 6.698940 0.000000 3.709357 5.061209 3.306467 4.066399 3.178692 4.456640 5.920704 6.770392 6.458891 0.974667 0.000000 3.636356 3.118938 4.983076 4.028720 3.297447 5.969848 3.978374 0.980019 1.528458 6.742805 6.395508 0.000000 3.119514 4.349579 2.198362 3.680728 3.109053 4.984639 5.523485 6.646741 6.133002 0.967213 1.526199 6.374761 0.000000 3.951357 5.167370 4.281003 2.935681 4.063163 0.980620 7.698202 6.010959 5.844990 4.376097 3.671170 6.097487 4.109051 0.000000 3.193872 4.339239 3.552973 2.057036 3.582145 1.549211 7.151809 5.411208 5.132571 4.278104 3.715898 5.572400 3.816029 0.967437 0.000000 4.520901 4.307425 5.000339 5.809511 3.691624 8.021556 0.983862 4.865881 4.705991 5.728739 5.805244 4.041263 5.656178 7.712584 7.273131 0.000000 4.408385 4.468504 4.686764 5.725616 3.482131 7.788681 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2.734365 3.204455 3.971910 1.841735 2.930793 2.932983 5.953880 2.928034 2.894758 5.555032 5.004360 3.223288 5.085473 3.160473 2.621807 6.066505 6.144984 5.664291 5.141688 5.692299 0.971501 1.526427 0.000000 3.743719 2.931922 3.931426 5.072878 3.878712 8.068382 1.798728 4.654755 4.002886 5.909101 6.217311 4.302085 5.413182 7.653279 6.936093 2.770720 3.101034 6.369619 6.552266 5.589151 6.357187 5.851686 5.867031 0.000000 2.992664 2.006165 3.379420 4.231663 3.330821 7.301721 2.277625 3.886669 3.148701 5.698611 5.913498 3.662554 5.114979 6.930281 6.170570 3.147716 3.480489 6.271138 6.335938 5.573859 5.524130 5.022302 5.006971 0.967853 0.000000 3.658343 3.123003 3.493268 5.043313 3.848048 8.006205 2.208510 5.314650 4.614590 5.298498 5.732967 4.965065 4.797016 7.483972 6.782150 3.089444 3.121106 6.243082 6.378896 5.395371 6.682921 6.301930 6.089584 0.979120 1.525531 0.000000 3.543374 4.852625 3.893753 3.522644 2.711717 3.165397 5.984942 5.679211 5.612116 2.890894 1.973419 5.317215 3.100038 2.735983 2.974063 5.739847 5.257635 2.923027 2.029341 3.127251 4.107628 4.704859 3.714996 6.483678 6.013405 6.285112 0.000000 3.615049 4.960180 3.939415 3.217601 3.137239 2.278311 6.650054 5.823279 5.721801 3.231176 2.339303 5.620567 3.269580 1.775041 2.159452 6.501013 6.068504 3.898465 2.986059 4.105660 3.900876 4.639147 3.438498 6.945258 6.376036 6.742078 0.986323 0.000000 2.648993 3.906583 3.170160 2.843313 1.728458 3.394291 5.110699 4.839550 4.709900 2.876843 2.163245 4.467550 2.865063 2.976558 2.897861 4.942713 4.537240 2.970345 2.285324 2.950259 3.610739 4.063040 3.139733 5.542473 5.043887 5.395611 0.986535 1.558973 0.000000 3.663464 3.593115 4.795800 4.416233 2.687805 6.107047 3.056204 2.756167 3.019908 5.809994 5.470380 1.812791 5.664843 6.088897 5.720001 2.739028 3.128446 4.054416 4.278455 3.850891 3.835531 3.360026 3.912180 4.053104 3.703715 4.551927 4.514334 5.106089 3.712609 0.000000 3.935815 3.778942 4.865564 4.933090 2.957023 6.845102 2.208953 3.439587 3.539571 5.788664 5.587384 2.509065 5.677064 6.720445 6.325150 1.778806 2.276072 4.064634 4.446016 3.676139 4.747174 4.265192 4.717322 3.500179 3.376836 3.994234 4.937514 5.621187 4.121860 0.985015 0.000000 4.252239 4.417828 5.353171 4.868086 3.078775 6.032449 3.760857 3.411116 3.820309 5.903612 5.447552 2.500582 5.901866 6.078497 5.862448 3.230183 3.471052 3.509731 3.793012 3.516657 3.964057 3.637887 4.174733 4.939947 4.637555 5.364188 4.291266 4.952040 3.652043 0.989892 1.588076 0.000000 4.747014 5.565506 5.780020 4.396490 3.861240 3.414950 6.680799 4.712975 5.135272 5.728235 4.862855 4.398695 5.801123 3.824987 4.090829 6.301233 6.201018 3.962343 3.479959 4.523726 2.821975 3.389406 3.210469 7.399494 6.810985 7.581911 2.910724 3.055646 2.965302 3.998929 4.818306 3.459834 0.000000 4.323372 5.330903 5.181259 4.058461 3.383354 3.107031 6.421654 5.031089 5.293369 4.812250 3.922342 4.673687 4.946554 3.291702 3.609525 6.055173 5.818085 3.334829 2.697083 3.868929 3.171633 3.792726 3.273178 7.113820 6.563698 7.176053 1.962157 2.198433 2.168427 4.061341 4.764026 3.579335 0.974417 0.000000 4.141642 4.822375 5.308520 3.712083 3.439009 3.225175 6.290767 3.830283 4.245263 5.774047 4.984545 3.634964 5.686591 3.660634 3.713068 6.029894 6.031224 4.414953 3.957744 4.804721 1.860124 2.417199 2.324049 6.840879 6.174916 7.084546 3.124820 3.166546 2.908490 3.572051 4.470165 3.240704 0.980106 1.541324 0.000000 3.654150 4.364671 3.485382 4.842242 2.734704 6.521073 3.272957 5.992056 5.667690 2.802479 3.030441 5.337112 2.995083 5.936543 5.664090 3.067075 2.217593 2.968948 3.134667 2.041332 6.134685 6.157027 5.637655 4.039712 4.134829 3.610013 3.733147 4.520255 3.197743 3.984209 3.575658 4.160002 5.625964 4.944248 5.586933 0.000000 2.744044 3.496359 2.830909 3.926891 1.755625 5.762915 3.063298 5.083256 4.750856 2.822853 2.871324 4.483402 2.791004 5.232589 4.887384 2.960079 2.338541 3.015492 3.018359 2.244401 5.185054 5.198336 4.673469 3.679349 3.562551 3.380886 3.211711 3.929935 2.490889 3.287833 3.047985 3.556502 4.930715 4.300854 4.775432 0.984815 0.000000 3.792033 4.725609 3.358065 4.830445 3.020522 6.247341 4.186053 6.565632 6.202986 1.916063 2.283861 5.988380 2.279778 5.564101 5.360827 4.040238 3.190703 3.104319 3.043927 2.289228 6.361081 6.519497 5.787603 4.731070 4.754681 4.178336 3.433983 4.152389 3.081603 4.731067 4.443083 4.850795 5.753061 4.956569 5.778324 0.978123 1.519509 0.000000 5.341866 5.835485 6.327792 5.742251 4.019450 5.995513 5.191739 4.837476 5.331290 6.114880 5.483615 4.035727 6.345613 6.122924 6.181719 4.491057 4.476836 2.839393 3.155760 3.309312 4.561877 4.533821 4.895162 6.497205 6.230295 6.789304 4.082424 4.804623 3.826364 2.713296 3.163253 1.737334 2.860081 3.012635 3.149864 4.723512 4.300087 5.229363 0.000000 5.191262 5.791616 6.232037 5.348789 3.963725 5.205102 5.762578 4.712440 5.234625 6.053556 5.317257 4.054112 6.247256 5.433370 5.565279 5.166017 5.131204 3.121768 3.144439 3.697146 3.925875 4.054307 4.329370 6.883141 6.493259 7.154305 3.663904 4.247256 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3.127149 3.204069 8.017151 8.036785 6.523858 5.866693 6.873497 2.005805 2.910332 2.372515 8.190121 7.357307 8.396635 4.378831 3.841319 4.316809 5.584650 6.502237 5.481708 2.916168 3.285488 2.395433 7.353666 6.474768 7.366696 5.533396 4.665020 5.877457 8.533341 7.821077 8.290530 0.971744 1.506285 4.888635 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:.4831,.6614,-1.4538;1.1344,-.2563,-2.3239;1.2033,1.8899,-1.4155;-.8121,.9507,-2.0182;.3636,.1444,-.1205;-3.7226,1.757,-.7688;3.4618,-1.7387,.192;-.4239,-2.8448,-2.144;.1385,-2.1757,-2.5565;.8306,3.2492,1.3122;-.0419,2.8536,1.492;-.0538,-2.9288,-1.2404;.9254,3.1654,.3533;-2.9806,2.3886,-.6586;-2.3392,2.1523,-1.3432;3.1218,-1.9962,1.0786;3.1004,-1.172,1.583;-.0135,.0631,3.5366;-.61,.6781,3.0823;.8548,.2323,3.1329;-2.5428,-1.2004,-1.5152;-1.96,-1.9431,-1.7913;-2.0125,-.4184,-1.7413;3.8121,-1.0511,-1.4328;2.9634,-.956,-1.8881;4.0463,-.1288,-1.2024;-1.4436,1.467,1.4087;-2.0639,1.9134,.7852;-.8351,.9548,.825;.5069,-2.4835,.425;1.4472,-2.4759,.7185;-.0498,-2.5879,1.2368;-3.0864,-.9299,1.2407;-2.6175,-.1043,1.4601;-2.7982,-1.1324,.3261;2.2234,.8576,1.7533;1.6128,.5501,1.0444;1.9456,1.7896,1.8579;-1.0723,-2.4107,2.6301;-1.9066,-2.0662,2.2608;-.6813,-1.6385,3.0854;3.9262,1.5776,-.4978;3.1397,1.8905,-.9687;3.5824,1.3676,.3886;-4.8465,.2758,-.767;-4.6675,-.0703,.1227;.3419,-.8416,-.0312;-4.3467,-.3448,-1.3232; 0.2650722 0.1846218 0.1825692 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= 7.04D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39440490400 -1471.39440490 1 1.466805293256e+03 -7.811414054486e+03 2.719895368546e+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. PT215.800S Tue Nov 5 19:48:18 2024 -24.56637 -24.56634 -24.56574 -19.04358 -19.04298 -19.04272 -19.04143 -19.04133 -19.04014 -19.03780 -19.03721 -19.03591 -19.03401 -19.03352 -19.03033 -19.02908 -19.02843 -19.02052 -6.77722 -1.11863 -1.07739 -1.07528 -0.94929 -0.94305 -0.93733 -0.93390 -0.93249 -0.92888 -0.92865 -0.92625 -0.92475 -0.92053 -0.91990 -0.91602 -0.91136 -0.90719 -0.90035 -0.50085 -0.46482 -0.46069 -0.45461 -0.45353 -0.45145 -0.44858 -0.44781 -0.44609 -0.44485 -0.44190 -0.44142 -0.43967 -0.43511 -0.43095 -0.42975 -0.42040 -0.41597 -0.36599 -0.35293 -0.34744 -0.34440 -0.33946 -0.33691 -0.33067 -0.32936 -0.32620 -0.32034 -0.31932 -0.31722 -0.31239 -0.30566 -0.30377 -0.30310 -0.29495 -0.29128 -0.28934 -0.28480 -0.27060 -0.24639 -0.24473 -0.24407 -0.24193 -0.24149 -0.23801 -0.23580 -0.23476 -0.23394 -0.23089 -0.22926 -0.22679 -0.22624 -0.21918 -0.21522 0.07295 0.09801 0.10177 0.10842 0.13788 0.14064 0.14299 0.15045 0.15359 0.17586 0.18149 0.18550 0.18900 0.19379 0.19666 0.19948 0.20042 0.21512 0.22369 0.22535 0.22797 0.23066 0.23213 0.23330 0.23865 0.24375 0.24952 0.25130 0.25722 0.26149 0.26757 0.27046 0.27302 0.27428 0.27905 0.28159 0.28394 0.28682 0.28882 0.29007 0.29260 0.29918 0.30018 0.30447 0.30764 0.31013 0.31299 0.31329 0.31430 0.32371 0.32497 0.32639 0.33150 0.33342 0.33578 0.33798 0.33977 0.34315 0.34367 0.34468 0.34814 0.34992 0.35160 0.35569 0.35895 0.36363 0.36376 0.36743 0.37082 0.37484 0.37953 0.38859 0.38939 0.39371 0.39667 0.41677 0.42106 0.42821 0.43581 0.44085 0.44929 0.45890 0.46371 0.47067 0.48581 0.49193 0.50041 0.51114 0.51802 0.52408 0.53371 0.53486 0.54248 0.55072 0.55898 0.56615 0.57077 0.57207 0.57788 0.58567 0.58780 0.60099 0.60353 0.60812 0.61537 0.61816 0.62142 0.62629 0.63119 0.64008 0.64454 0.64504 0.65680 0.65886 0.66267 0.66815 0.67354 0.68000 0.68463 0.69160 0.69739 0.70097 0.70559 0.71335 0.71739 0.72799 0.73147 0.73851 0.74242 0.74364 0.74868 0.75088 0.76447 0.76582 0.77757 0.78323 0.78948 0.80156 0.81646 0.84082 0.86967 0.91190 1.01175 1.02799 1.03733 1.04664 1.05220 1.05417 1.06074 1.06274 1.06750 1.07228 1.08341 1.08721 1.09636 1.09905 1.10712 1.11220 1.11609 1.11832 1.12133 1.12856 1.13423 1.13678 1.13797 1.14997 1.15790 1.16207 1.16692 1.16930 1.17261 1.17717 1.18015 1.18616 1.19110 1.20478 1.20921 1.21578 1.22762 1.23557 1.24064 1.24483 1.25905 1.26199 1.27869 1.28731 1.30499 1.32537 1.34764 1.35266 1.35851 1.36778 1.37512 1.37647 1.38318 1.38718 1.39286 1.40615 1.41003 1.41870 1.42187 1.42426 1.43080 1.44204 1.44534 1.45453 1.46115 1.46281 1.47398 1.47900 1.48769 1.49466 1.49938 1.50108 1.50362 1.51035 1.51733 1.52394 1.53407 1.53913 1.54332 1.55033 1.56038 1.56396 1.56731 1.57782 1.58217 1.59197 1.59279 1.60026 1.60295 1.61171 1.62178 1.62717 1.63786 1.64260 1.65649 1.66164 1.66542 1.67186 1.68128 1.69355 1.69530 1.70508 1.71040 1.71895 1.72495 1.73586 1.74097 1.75664 1.76706 1.77776 1.78747 1.79312 1.79930 1.80483 1.81458 1.82545 1.83067 1.84534 1.85183 1.85506 1.86357 1.86884 1.87871 1.88694 1.89167 1.89890 1.92003 1.93135 1.95519 1.96157 1.98344 2.03427 2.13227 2.16604 2.19017 2.19703 2.21429 2.22190 2.24641 2.25578 2.26855 2.27835 2.28982 2.29774 2.31234 2.32441 2.34520 2.34677 2.35092 2.36494 2.37351 2.39145 2.39639 2.40046 2.40867 2.41841 2.42010 2.44189 2.45323 2.45953 2.47599 2.48521 2.50243 2.50563 2.53542 2.57277 2.61726 2.69084 2.69445 2.70056 2.70113 2.72154 2.73900 2.74163 2.76844 2.77602 2.77959 2.79054 2.80708 2.81527 2.82352 2.82733 2.83868 2.84389 2.86363 2.87016 2.88075 2.90401 2.91006 2.91616 2.93235 2.95003 2.96402 2.97936 3.03710 3.10172 3.16536 3.16971 3.18167 3.18719 3.18926 3.19142 3.19641 3.19741 3.20790 3.20952 3.21393 3.21620 3.21862 3.22158 3.22575 3.22972 3.23351 3.24020 3.24178 3.24392 3.24961 3.25735 3.26561 3.26783 3.27344 3.27649 3.28507 3.29195 3.30638 3.31093 3.32658 3.40551 3.41484 3.41880 3.42602 3.42958 3.43544 3.44918 3.45149 3.45655 3.46459 3.46517 3.47913 3.50118 3.50797 3.66549 3.76227 3.76846 3.78673 3.79283 3.79982 3.80397 3.81664 3.81674 3.82604 3.83451 3.86530 3.87571 3.88687 3.89237 3.90105 3.91801 3.93429 3.93815 3.95013 3.95488 3.97371 3.98094 3.99552 3.99945 4.00469 4.01166 4.01928 4.02183 4.02542 4.02901 4.03520 4.03763 4.04753 4.06099 4.07662 4.08734 4.11045 4.13235 4.18001 4.29955 4.31478 4.47760 4.74518 4.75412 5.10451 5.11329 5.11851 5.12154 5.12518 5.13493 5.14968 5.15188 5.16118 5.16878 5.20935 5.23508 5.25791 5.27277 5.35258 5.45847 5.45897 5.47672 5.49675 5.50220 5.50554 5.52180 5.52482 5.53362 5.55173 5.55784 5.57002 5.58231 5.59330 5.62677 5.69905 5.71980 5.73935 5.74971 5.75310 5.75987 5.76722 5.77077 5.78688 5.79668 5.79772 5.79947 5.82226 5.84981 5.86872 6.48005 6.50100 6.53175 6.53730 6.55475 6.56899 6.63350 6.74384 6.78234 14.67838 49.98969 49.99544 49.99810 50.00605 50.00806 50.01220 50.01800 50.01977 50.02261 50.03494 50.04130 50.04509 50.05600 50.06172 50.10478 66.94586 66.95309 66.96122 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 1.057866 -0.444872 -0.461255 -0.404425 -1.096644 0.400669 0.383997 -0.595121 0.258653 -0.584614 0.337601 0.349010 0.270709 -0.678157 0.273316 -0.663524 0.298361 -0.624030 0.317295 0.321302 -0.769114 0.436620 0.259629 -0.661840 0.284717 0.365471 -1.032213 0.526954 0.438077 -0.951281 0.435970 0.460808 -0.734169 0.356727 0.364295 -0.893905 0.420686 0.418374 -0.707998 0.357132 0.360142 -0.635525 0.286926 0.350902 -0.594245 0.301884 0.535616 0.303222 -1.00000 -0.7520 1.6928 -1.1422 2.1761 -184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651 -15.5726 3.0261 12.5465 3.6766 1.5028 2.0651 5.0281 13.2502 -67.5658 -7.3565 -5.7241 34.7527 1.4163 32.7892 -21.7073 -11.6201 -5652.0976 -2768.6122 -2528.0112 130.1920 -15.1202 32.6348 -65.1714 31.1129 20.1991 -1340.5623 -1161.0355 -921.3005 42.4660 -30.4894 -33.7741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3944049 RMSD=2.217e-09 Dipole=-0.2970979,0.7337674,-0.3260583 Quadrupole=-11.6439478,1.9685429,9.6754049,2.3954002,1.3466047,0.2258389 PG=C01 [X(B1F3H29O15)] 0 0.4781507255 0.8877304403 -1.2674735031 0 1.1459268974 0.1453307023 -2.280455616 0 1.187279059 2.0943233881 -1.0014438464 0 -0.813900478 1.2648628224 -1.785486963 0 0.3497844443 0.139295662 -0.0497904549 0 -3.7435080217 1.8144587087 -0.4449239238 0 3.4609252738 -1.7484353623 -0.0447815312 0 -0.3915937039 -2.4438878074 -2.5850765739 0 0.1690392356 -1.7079251821 -2.8646207839 0 0.7757071975 2.939907979 1.9213382757 0 -0.0950604694 2.5126896875 2.0173806453 0 -0.0298025971 -2.6860389166 -1.7070635778 0 0.8807447279 3.0300330766 0.9640791042 0 -3.0081443119 2.4210387564 -0.2148897687 0 -2.3579326815 2.3157012054 -0.9234534517 0 3.1143725105 -2.1630782138 0.7773841711 0 3.0808229902 -1.442853741 1.4210818111 0 -0.062904346 -0.5989987765 3.5289715072 0 -0.6601469099 0.0835087708 3.1855601439 0 0.8078445423 -0.3543112898 3.1719679998 0 -2.5307741547 -0.9531510426 -1.6958100142 0 -1.9389437599 -1.6303890562 -2.0939069149 0 -2.0050777298 -0.139738532 -1.7720880502 0 3.8214652077 -0.7783800827 -1.5159807599 0 2.9764560629 -0.6088922318 -1.9564051591 0 4.0452996303 0.0892611054 -1.1213011293 0 -1.4838324272 1.1540952848 1.6710925255 0 -2.1018073669 1.70083228 1.1307058301 0 -0.8652256024 0.7589372789 1.0119817648 0 0.5104339237 -2.5428618086 0.0174231882 0 1.4475936517 -2.5816167735 0.3182279244 0 -0.05339245 -2.7948676558 0.7910376155 0 -3.1041501368 -1.1848098645 1.0575727356 0 -2.6446421714 -0.408866428 1.4266960489 0 -2.8051577197 -1.2181450727 0.1247814195 0 2.1845985206 0.5174162537 1.9424661905 0 1.5838626678 0.3379349837 1.1830165596 0 1.8977718961 1.4136779077 2.209244752 0 -1.0912220553 -2.8771737842 2.1818883857 0 -1.9247825413 -2.4776880144 1.8708493925 0 -0.711468363 -2.1965187548 2.7725768859 0 3.9034707846 1.6408267126 -0.1236994211 0 3.1190776234 2.0277828884 -0.5398273304 0 3.5526782417 1.2729561936 0.7067404564 0 -4.8545704573 0.3494351209 -0.7213093805 0 -4.6814200183 -0.1493034528 0.0939303008 0 0.3357181154 -0.8468530421 -0.1389307306 0 -4.3438892768 -0.1579635811 -1.3740248613 Gaussian 16 5-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 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:.4782,.8877,-1.2675;1.1459,.1453,-2.2805;1.1873,2.0943,-1.0014;-.8139,1.2649,-1.7855;.3498,.1393,-.0498;-3.7435,1.8145,-.4449;3.4609,-1.7484,-.0448;-.3916,-2.4439,-2.5851;.169,-1.7079,-2.8646;.7757,2.9399,1.9213;-.0951,2.5127,2.0174;-.0298,-2.686,-1.7071;.8807,3.03,.9641;-3.0081,2.421,-.2149;-2.3579,2.3157,-.9235;3.1144,-2.1631,.7774;3.0808,-1.4429,1.4211;-.0629,-.599,3.529;-.6601,.0835,3.1856;.8078,-.3543,3.172;-2.5308,-.9532,-1.6958;-1.9389,-1.6304,-2.0939;-2.0051,-.1397,-1.7721;3.8215,-.7784,-1.516;2.9765,-.6089,-1.9564;4.0453,.0893,-1.1213;-1.4838,1.1541,1.6711;-2.1018,1.7008,1.1307;-.8652,.7589,1.012;.5104,-2.5429,.0174;1.4476,-2.5816,.3182;-.0534,-2.7949,.791;-3.1042,-1.1848,1.0576;-2.6446,-.4089,1.4267;-2.8052,-1.2181,.1248;2.1846,.5174,1.9425;1.5839,.3379,1.183;1.8978,1.4137,2.2092;-1.0912,-2.8772,2.1819;-1.9248,-2.4777,1.8708;-.7115,-2.1965,2.7726;3.9035,1.6408,-.1237;3.1191,2.0278,-.5398;3.5527,1.273,.7067;-4.8546,.3494,-.7213;-4.6814,-.1493,.0939;.3357,-.8469,-.1389;-4.3439,-.158,-1.374; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 CONF1 gas 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 2153.3827682527 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) -0.0637804724 0.000000 1.422398 0.000000 1.424606 2.331556 0.000000 1.442208 2.310686 2.303790 0.000000 1.435056 2.368490 2.330059 2.373543 0.000000 4.399752 5.482859 4.969980 3.268297 4.440422 0.000000 4.164287 3.734141 4.566340 5.512183 3.639059 8.047247 0.000000 3.686762 3.026684 5.059258 3.817397 3.694611 5.826585 4.666761 0.000000 3.063308 2.174883 4.354921 3.311823 3.371671 5.793975 4.334703 0.966486 0.000000 3.803747 5.059822 3.070352 4.367285 3.451114 5.223901 5.749486 7.117276 6.698940 0.000000 3.709357 5.061209 3.306467 4.066399 3.178692 4.456640 5.920704 6.770392 6.458891 0.974667 0.000000 3.636356 3.118938 4.983076 4.028720 3.297447 5.969848 3.978374 0.980019 1.528458 6.742805 6.395508 0.000000 3.119514 4.349579 2.198362 3.680728 3.109053 4.984639 5.523485 6.646741 6.133002 0.967213 1.526199 6.374761 0.000000 3.951357 5.167370 4.281003 2.935681 4.063163 0.980620 7.698202 6.010959 5.844990 4.376097 3.671170 6.097487 4.109051 0.000000 3.193872 4.339239 3.552973 2.057036 3.582145 1.549211 7.151809 5.411208 5.132571 4.278104 3.715898 5.572400 3.816029 0.967437 0.000000 4.520901 4.307425 5.000339 5.809511 3.691624 8.021556 0.983862 4.865881 4.705991 5.728739 5.805244 4.041263 5.656178 7.712584 7.273131 0.000000 4.408385 4.468504 4.686764 5.725616 3.482131 7.788681 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2.734365 3.204455 3.971910 1.841735 2.930793 2.932983 5.953880 2.928034 2.894758 5.555032 5.004360 3.223288 5.085473 3.160473 2.621807 6.066505 6.144984 5.664291 5.141688 5.692299 0.971501 1.526427 0.000000 3.743719 2.931922 3.931426 5.072878 3.878712 8.068382 1.798728 4.654755 4.002886 5.909101 6.217311 4.302085 5.413182 7.653279 6.936093 2.770720 3.101034 6.369619 6.552266 5.589151 6.357187 5.851686 5.867031 0.000000 2.992664 2.006165 3.379420 4.231663 3.330821 7.301721 2.277625 3.886669 3.148701 5.698611 5.913498 3.662554 5.114979 6.930281 6.170570 3.147716 3.480489 6.271138 6.335938 5.573859 5.524130 5.022302 5.006971 0.967853 0.000000 3.658343 3.123003 3.493268 5.043313 3.848048 8.006205 2.208510 5.314650 4.614590 5.298498 5.732967 4.965065 4.797016 7.483972 6.782150 3.089444 3.121106 6.243082 6.378896 5.395371 6.682921 6.301930 6.089584 0.979120 1.525531 0.000000 3.543374 4.852625 3.893753 3.522644 2.711717 3.165397 5.984942 5.679211 5.612116 2.890894 1.973419 5.317215 3.100038 2.735983 2.974063 5.739847 5.257635 2.923027 2.029341 3.127251 4.107628 4.704859 3.714996 6.483678 6.013405 6.285112 0.000000 3.615049 4.960180 3.939415 3.217601 3.137239 2.278311 6.650054 5.823279 5.721801 3.231176 2.339303 5.620567 3.269580 1.775041 2.159452 6.501013 6.068504 3.898465 2.986059 4.105660 3.900876 4.639147 3.438498 6.945258 6.376036 6.742078 0.986323 0.000000 2.648993 3.906583 3.170160 2.843313 1.728458 3.394291 5.110699 4.839550 4.709900 2.876843 2.163245 4.467550 2.865063 2.976558 2.897861 4.942713 4.537240 2.970345 2.285324 2.950259 3.610739 4.063040 3.139733 5.542473 5.043887 5.395611 0.986535 1.558973 0.000000 3.663464 3.593115 4.795800 4.416233 2.687805 6.107047 3.056204 2.756167 3.019908 5.809994 5.470380 1.812791 5.664843 6.088897 5.720001 2.739028 3.128446 4.054416 4.278455 3.850891 3.835531 3.360026 3.912180 4.053104 3.703715 4.551927 4.514334 5.106089 3.712609 0.000000 3.935815 3.778942 4.865564 4.933090 2.957023 6.845102 2.208953 3.439587 3.539571 5.788664 5.587384 2.509065 5.677064 6.720445 6.325150 1.778806 2.276072 4.064634 4.446016 3.676139 4.747174 4.265192 4.717322 3.500179 3.376836 3.994234 4.937514 5.621187 4.121860 0.985015 0.000000 4.252239 4.417828 5.353171 4.868086 3.078775 6.032449 3.760857 3.411116 3.820309 5.903612 5.447552 2.500582 5.901866 6.078497 5.862448 3.230183 3.471052 3.509731 3.793012 3.516657 3.964057 3.637887 4.174733 4.939947 4.637555 5.364188 4.291266 4.952040 3.652043 0.989892 1.588076 0.000000 4.747014 5.565506 5.780020 4.396490 3.861240 3.414950 6.680799 4.712975 5.135272 5.728235 4.862855 4.398695 5.801123 3.824987 4.090829 6.301233 6.201018 3.962343 3.479959 4.523726 2.821975 3.389406 3.210469 7.399494 6.810985 7.581911 2.910724 3.055646 2.965302 3.998929 4.818306 3.459834 0.000000 4.323372 5.330903 5.181259 4.058461 3.383354 3.107031 6.421654 5.031089 5.293369 4.812250 3.922342 4.673687 4.946554 3.291702 3.609525 6.055173 5.818085 3.334829 2.697083 3.868929 3.171633 3.792726 3.273178 7.113820 6.563698 7.176053 1.962157 2.198433 2.168427 4.061341 4.764026 3.579335 0.974417 0.000000 4.141642 4.822375 5.308520 3.712083 3.439009 3.225175 6.290767 3.830283 4.245263 5.774047 4.984545 3.634964 5.686591 3.660634 3.713068 6.029894 6.031224 4.414953 3.957744 4.804721 1.860124 2.417199 2.324049 6.840879 6.174916 7.084546 3.124820 3.166546 2.908490 3.572051 4.470165 3.240704 0.980106 1.541324 0.000000 3.654150 4.364671 3.485382 4.842242 2.734704 6.521073 3.272957 5.992056 5.667690 2.802479 3.030441 5.337112 2.995083 5.936543 5.664090 3.067075 2.217593 2.968948 3.134667 2.041332 6.134685 6.157027 5.637655 4.039712 4.134829 3.610013 3.733147 4.520255 3.197743 3.984209 3.575658 4.160002 5.625964 4.944248 5.586933 0.000000 2.744044 3.496359 2.830909 3.926891 1.755625 5.762915 3.063298 5.083256 4.750856 2.822853 2.871324 4.483402 2.791004 5.232589 4.887384 2.960079 2.338541 3.015492 3.018359 2.244401 5.185054 5.198336 4.673469 3.679349 3.562551 3.380886 3.211711 3.929935 2.490889 3.287833 3.047985 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3.127149 3.204069 8.017151 8.036785 6.523858 5.866693 6.873497 2.005805 2.910332 2.372515 8.190121 7.357307 8.396635 4.378831 3.841319 4.316809 5.584650 6.502237 5.481708 2.916168 3.285488 2.395433 7.353666 6.474768 7.366696 5.533396 4.665020 5.877457 8.533341 7.821077 8.290530 0.971744 1.506285 4.888635 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:.4831,.6614,-1.4538;1.1344,-.2563,-2.3239;1.2033,1.8899,-1.4155;-.8121,.9507,-2.0182;.3636,.1444,-.1205;-3.7226,1.757,-.7688;3.4618,-1.7387,.192;-.4239,-2.8448,-2.144;.1385,-2.1757,-2.5565;.8306,3.2492,1.3122;-.0419,2.8536,1.492;-.0538,-2.9288,-1.2404;.9254,3.1654,.3533;-2.9806,2.3886,-.6586;-2.3392,2.1523,-1.3432;3.1218,-1.9962,1.0786;3.1004,-1.172,1.583;-.0135,.0631,3.5366;-.61,.6781,3.0823;.8548,.2323,3.1329;-2.5428,-1.2004,-1.5152;-1.96,-1.9431,-1.7913;-2.0125,-.4184,-1.7413;3.8121,-1.0511,-1.4328;2.9634,-.956,-1.8881;4.0463,-.1288,-1.2024;-1.4436,1.467,1.4087;-2.0639,1.9134,.7852;-.8351,.9548,.825;.5069,-2.4835,.425;1.4472,-2.4759,.7185;-.0498,-2.5879,1.2368;-3.0864,-.9299,1.2407;-2.6175,-.1043,1.4601;-2.7982,-1.1324,.3261;2.2234,.8576,1.7533;1.6128,.5501,1.0444;1.9456,1.7896,1.8579;-1.0723,-2.4107,2.6301;-1.9066,-2.0662,2.2608;-.6813,-1.6385,3.0854;3.9262,1.5776,-.4978;3.1397,1.8905,-.9687;3.5824,1.3676,.3886;-4.8465,.2758,-.767;-4.6675,-.0703,.1227;.3419,-.8416,-.0312;-4.3467,-.3448,-1.3232; 0.2650722 0.1846218 0.1825692 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= 7.04D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39440490400 -1471.39440490 1 1.466805293256e+03 -7.811414054486e+03 2.719895368546e+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. PT38642.500S Tue Nov 5 21:20:29 2024 -24.56637 -24.56634 -24.56574 -19.04358 -19.04298 -19.04272 -19.04143 -19.04133 -19.04014 -19.03780 -19.03721 -19.03591 -19.03401 -19.03352 -19.03033 -19.02908 -19.02843 -19.02052 -6.77722 -1.11863 -1.07739 -1.07528 -0.94929 -0.94305 -0.93733 -0.93390 -0.93249 -0.92888 -0.92865 -0.92625 -0.92475 -0.92053 -0.91990 -0.91602 -0.91136 -0.90719 -0.90035 -0.50085 -0.46482 -0.46069 -0.45461 -0.45353 -0.45145 -0.44858 -0.44781 -0.44609 -0.44485 -0.44190 -0.44142 -0.43967 -0.43511 -0.43095 -0.42975 -0.42040 -0.41597 -0.36599 -0.35293 -0.34744 -0.34440 -0.33946 -0.33691 -0.33067 -0.32936 -0.32620 -0.32034 -0.31932 -0.31722 -0.31239 -0.30566 -0.30377 -0.30310 -0.29495 -0.29128 -0.28934 -0.28480 -0.27060 -0.24639 -0.24473 -0.24407 -0.24193 -0.24149 -0.23801 -0.23580 -0.23476 -0.23394 -0.23089 -0.22926 -0.22679 -0.22624 -0.21918 -0.21522 0.07295 0.09801 0.10177 0.10842 0.13788 0.14064 0.14299 0.15045 0.15359 0.17586 0.18149 0.18550 0.18900 0.19379 0.19666 0.19948 0.20042 0.21512 0.22369 0.22535 0.22797 0.23066 0.23213 0.23330 0.23865 0.24375 0.24952 0.25130 0.25722 0.26149 0.26757 0.27046 0.27302 0.27428 0.27905 0.28159 0.28394 0.28682 0.28882 0.29007 0.29260 0.29918 0.30018 0.30447 0.30764 0.31013 0.31299 0.31329 0.31430 0.32371 0.32497 0.32639 0.33150 0.33342 0.33578 0.33798 0.33977 0.34315 0.34367 0.34468 0.34814 0.34992 0.35160 0.35569 0.35895 0.36363 0.36376 0.36743 0.37082 0.37484 0.37953 0.38859 0.38939 0.39371 0.39667 0.41677 0.42106 0.42821 0.43581 0.44085 0.44929 0.45890 0.46371 0.47067 0.48581 0.49193 0.50041 0.51114 0.51802 0.52408 0.53371 0.53486 0.54248 0.55072 0.55898 0.56615 0.57077 0.57207 0.57788 0.58567 0.58780 0.60099 0.60353 0.60812 0.61537 0.61816 0.62142 0.62629 0.63119 0.64008 0.64454 0.64504 0.65680 0.65886 0.66267 0.66815 0.67354 0.68000 0.68463 0.69160 0.69739 0.70097 0.70559 0.71335 0.71739 0.72799 0.73147 0.73851 0.74242 0.74364 0.74868 0.75088 0.76447 0.76582 0.77757 0.78323 0.78948 0.80156 0.81646 0.84082 0.86967 0.91190 1.01175 1.02799 1.03733 1.04664 1.05220 1.05417 1.06074 1.06274 1.06750 1.07228 1.08341 1.08721 1.09636 1.09905 1.10712 1.11220 1.11609 1.11832 1.12133 1.12856 1.13423 1.13678 1.13797 1.14997 1.15790 1.16207 1.16692 1.16930 1.17261 1.17717 1.18015 1.18616 1.19110 1.20478 1.20921 1.21578 1.22762 1.23557 1.24064 1.24483 1.25905 1.26199 1.27869 1.28731 1.30499 1.32537 1.34764 1.35266 1.35851 1.36778 1.37512 1.37647 1.38318 1.38718 1.39286 1.40615 1.41003 1.41870 1.42187 1.42426 1.43080 1.44204 1.44534 1.45453 1.46115 1.46281 1.47398 1.47900 1.48769 1.49466 1.49938 1.50108 1.50362 1.51035 1.51733 1.52394 1.53407 1.53913 1.54332 1.55033 1.56038 1.56396 1.56731 1.57782 1.58217 1.59197 1.59279 1.60026 1.60295 1.61171 1.62178 1.62717 1.63786 1.64260 1.65649 1.66164 1.66542 1.67186 1.68128 1.69355 1.69530 1.70508 1.71040 1.71895 1.72495 1.73586 1.74097 1.75664 1.76706 1.77776 1.78747 1.79312 1.79930 1.80483 1.81458 1.82545 1.83067 1.84534 1.85183 1.85506 1.86357 1.86884 1.87871 1.88694 1.89167 1.89890 1.92003 1.93135 1.95519 1.96157 1.98344 2.03427 2.13227 2.16604 2.19017 2.19703 2.21429 2.22190 2.24641 2.25578 2.26855 2.27835 2.28982 2.29774 2.31234 2.32441 2.34520 2.34677 2.35092 2.36494 2.37351 2.39145 2.39639 2.40046 2.40867 2.41841 2.42010 2.44189 2.45323 2.45953 2.47599 2.48521 2.50243 2.50563 2.53542 2.57277 2.61726 2.69084 2.69445 2.70056 2.70113 2.72154 2.73900 2.74163 2.76844 2.77602 2.77959 2.79054 2.80708 2.81527 2.82352 2.82733 2.83868 2.84389 2.86363 2.87016 2.88075 2.90401 2.91006 2.91616 2.93235 2.95003 2.96402 2.97936 3.03710 3.10172 3.16536 3.16971 3.18167 3.18719 3.18926 3.19142 3.19641 3.19741 3.20790 3.20952 3.21393 3.21620 3.21862 3.22158 3.22575 3.22972 3.23351 3.24020 3.24178 3.24392 3.24961 3.25735 3.26561 3.26783 3.27344 3.27649 3.28507 3.29195 3.30638 3.31093 3.32658 3.40551 3.41484 3.41880 3.42602 3.42958 3.43544 3.44918 3.45149 3.45655 3.46459 3.46517 3.47913 3.50118 3.50797 3.66549 3.76227 3.76846 3.78673 3.79283 3.79982 3.80397 3.81664 3.81674 3.82604 3.83451 3.86530 3.87571 3.88687 3.89237 3.90105 3.91801 3.93429 3.93815 3.95013 3.95488 3.97371 3.98094 3.99552 3.99945 4.00469 4.01166 4.01928 4.02183 4.02542 4.02901 4.03520 4.03763 4.04753 4.06099 4.07662 4.08734 4.11045 4.13235 4.18001 4.29955 4.31478 4.47760 4.74518 4.75412 5.10451 5.11329 5.11851 5.12154 5.12518 5.13493 5.14968 5.15188 5.16118 5.16878 5.20935 5.23508 5.25791 5.27277 5.35258 5.45847 5.45897 5.47672 5.49675 5.50220 5.50554 5.52180 5.52482 5.53362 5.55173 5.55784 5.57002 5.58231 5.59330 5.62677 5.69905 5.71980 5.73935 5.74971 5.75310 5.75987 5.76722 5.77077 5.78688 5.79668 5.79772 5.79947 5.82226 5.84981 5.86872 6.48005 6.50100 6.53175 6.53730 6.55475 6.56899 6.63350 6.74384 6.78234 14.67838 49.98969 49.99544 49.99810 50.00605 50.00806 50.01220 50.01800 50.01977 50.02261 50.03494 50.04130 50.04509 50.05600 50.06172 50.10478 66.94586 66.95309 66.96122 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 1.057866 -0.444872 -0.461255 -0.404425 -1.096644 0.400669 0.383997 -0.595121 0.258653 -0.584614 0.337601 0.349010 0.270709 -0.678157 0.273316 -0.663524 0.298361 -0.624030 0.317295 0.321302 -0.769114 0.436620 0.259629 -0.661840 0.284717 0.365471 -1.032213 0.526954 0.438077 -0.951281 0.435970 0.460808 -0.734169 0.356727 0.364295 -0.893905 0.420686 0.418374 -0.707998 0.357132 0.360142 -0.635525 0.286926 0.350902 -0.594245 0.301884 0.535616 0.303222 -1.00000 -0.7520 1.6928 -1.1422 2.1761 -184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651 -15.5726 3.0261 12.5465 3.6766 1.5028 2.0651 5.0281 13.2502 -67.5658 -7.3565 -5.7241 34.7527 1.4163 32.7892 -21.7073 -11.6201 -5652.0976 -2768.6122 -2528.0112 130.1920 -15.1202 32.6348 -65.1714 31.1129 20.1991 -1340.5623 -1161.0355 -921.3005 42.4660 -30.4894 -33.7741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3944049 RMSD=2.217e-09 Dipole=-0.2970979,0.7337674,-0.3260583 Quadrupole=-11.6439478,1.9685429,9.6754049,2.3954002,1.3466047,0.2258389 PG=C01 [X(B1F3H29O15)] 0 0.4781507255 0.8877304403 -1.2674735031 0 1.1459268974 0.1453307023 -2.280455616 0 1.187279059 2.0943233881 -1.0014438464 0 -0.813900478 1.2648628224 -1.785486963 0 0.3497844443 0.139295662 -0.0497904549 0 -3.7435080217 1.8144587087 -0.4449239238 0 3.4609252738 -1.7484353623 -0.0447815312 0 -0.3915937039 -2.4438878074 -2.5850765739 0 0.1690392356 -1.7079251821 -2.8646207839 0 0.7757071975 2.939907979 1.9213382757 0 -0.0950604694 2.5126896875 2.0173806453 0 -0.0298025971 -2.6860389166 -1.7070635778 0 0.8807447279 3.0300330766 0.9640791042 0 -3.0081443119 2.4210387564 -0.2148897687 0 -2.3579326815 2.3157012054 -0.9234534517 0 3.1143725105 -2.1630782138 0.7773841711 0 3.0808229902 -1.442853741 1.4210818111 0 -0.062904346 -0.5989987765 3.5289715072 0 -0.6601469099 0.0835087708 3.1855601439 0 0.8078445423 -0.3543112898 3.1719679998 0 -2.5307741547 -0.9531510426 -1.6958100142 0 -1.9389437599 -1.6303890562 -2.0939069149 0 -2.0050777298 -0.139738532 -1.7720880502 0 3.8214652077 -0.7783800827 -1.5159807599 0 2.9764560629 -0.6088922318 -1.9564051591 0 4.0452996303 0.0892611054 -1.1213011293 0 -1.4838324272 1.1540952848 1.6710925255 0 -2.1018073669 1.70083228 1.1307058301 0 -0.8652256024 0.7589372789 1.0119817648 0 0.5104339237 -2.5428618086 0.0174231882 0 1.4475936517 -2.5816167735 0.3182279244 0 -0.05339245 -2.7948676558 0.7910376155 0 -3.1041501368 -1.1848098645 1.0575727356 0 -2.6446421714 -0.408866428 1.4266960489 0 -2.8051577197 -1.2181450727 0.1247814195 0 2.1845985206 0.5174162537 1.9424661905 0 1.5838626678 0.3379349837 1.1830165596 0 1.8977718961 1.4136779077 2.209244752 0 -1.0912220553 -2.8771737842 2.1818883857 0 -1.9247825413 -2.4776880144 1.8708493925 0 -0.711468363 -2.1965187548 2.7725768859 0 3.9034707846 1.6408267126 -0.1236994211 0 3.1190776234 2.0277828884 -0.5398273304 0 3.5526782417 1.2729561936 0.7067404564 0 -4.8545704573 0.3494351209 -0.7213093805 0 -4.6814200183 -0.1493034528 0.0939303008 0 0.3357181154 -0.8468530421 -0.1389307306 0 -4.3438892768 -0.1579635811 -1.3740248613 Gaussian 16 5-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 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:.4782,.8877,-1.2675;1.1459,.1453,-2.2805;1.1873,2.0943,-1.0014;-.8139,1.2649,-1.7855;.3498,.1393,-.0498;-3.7435,1.8145,-.4449;3.4609,-1.7484,-.0448;-.3916,-2.4439,-2.5851;.169,-1.7079,-2.8646;.7757,2.9399,1.9213;-.0951,2.5127,2.0174;-.0298,-2.686,-1.7071;.8807,3.03,.9641;-3.0081,2.421,-.2149;-2.3579,2.3157,-.9235;3.1144,-2.1631,.7774;3.0808,-1.4429,1.4211;-.0629,-.599,3.529;-.6601,.0835,3.1856;.8078,-.3543,3.172;-2.5308,-.9532,-1.6958;-1.9389,-1.6304,-2.0939;-2.0051,-.1397,-1.7721;3.8215,-.7784,-1.516;2.9765,-.6089,-1.9564;4.0453,.0893,-1.1213;-1.4838,1.1541,1.6711;-2.1018,1.7008,1.1307;-.8652,.7589,1.012;.5104,-2.5429,.0174;1.4476,-2.5816,.3182;-.0534,-2.7949,.791;-3.1042,-1.1848,1.0576;-2.6446,-.4089,1.4267;-2.8052,-1.2181,.1248;2.1846,.5174,1.9425;1.5839,.3379,1.183;1.8978,1.4137,2.2092;-1.0912,-2.8772,2.1819;-1.9248,-2.4777,1.8708;-.7115,-2.1965,2.7726;3.9035,1.6408,-.1237;3.1191,2.0278,-.5398;3.5527,1.273,.7067;-4.8546,.3494,-.7213;-4.6814,-.1493,.0939;.3357,-.8469,-.1389;-4.3439,-.158,-1.374; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF1 gas 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 2153.3827682527 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) -0.0637804724 0.000000 1.422398 0.000000 1.424606 2.331556 0.000000 1.442208 2.310686 2.303790 0.000000 1.435056 2.368490 2.330059 2.373543 0.000000 4.399752 5.482859 4.969980 3.268297 4.440422 0.000000 4.164287 3.734141 4.566340 5.512183 3.639059 8.047247 0.000000 3.686762 3.026684 5.059258 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2.734365 3.204455 3.971910 1.841735 2.930793 2.932983 5.953880 2.928034 2.894758 5.555032 5.004360 3.223288 5.085473 3.160473 2.621807 6.066505 6.144984 5.664291 5.141688 5.692299 0.971501 1.526427 0.000000 3.743719 2.931922 3.931426 5.072878 3.878712 8.068382 1.798728 4.654755 4.002886 5.909101 6.217311 4.302085 5.413182 7.653279 6.936093 2.770720 3.101034 6.369619 6.552266 5.589151 6.357187 5.851686 5.867031 0.000000 2.992664 2.006165 3.379420 4.231663 3.330821 7.301721 2.277625 3.886669 3.148701 5.698611 5.913498 3.662554 5.114979 6.930281 6.170570 3.147716 3.480489 6.271138 6.335938 5.573859 5.524130 5.022302 5.006971 0.967853 0.000000 3.658343 3.123003 3.493268 5.043313 3.848048 8.006205 2.208510 5.314650 4.614590 5.298498 5.732967 4.965065 4.797016 7.483972 6.782150 3.089444 3.121106 6.243082 6.378896 5.395371 6.682921 6.301930 6.089584 0.979120 1.525531 0.000000 3.543374 4.852625 3.893753 3.522644 2.711717 3.165397 5.984942 5.679211 5.612116 2.890894 1.973419 5.317215 3.100038 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7.176053 1.962157 2.198433 2.168427 4.061341 4.764026 3.579335 0.974417 0.000000 4.141642 4.822375 5.308520 3.712083 3.439009 3.225175 6.290767 3.830283 4.245263 5.774047 4.984545 3.634964 5.686591 3.660634 3.713068 6.029894 6.031224 4.414953 3.957744 4.804721 1.860124 2.417199 2.324049 6.840879 6.174916 7.084546 3.124820 3.166546 2.908490 3.572051 4.470165 3.240704 0.980106 1.541324 0.000000 3.654150 4.364671 3.485382 4.842242 2.734704 6.521073 3.272957 5.992056 5.667690 2.802479 3.030441 5.337112 2.995083 5.936543 5.664090 3.067075 2.217593 2.968948 3.134667 2.041332 6.134685 6.157027 5.637655 4.039712 4.134829 3.610013 3.733147 4.520255 3.197743 3.984209 3.575658 4.160002 5.625964 4.944248 5.586933 0.000000 2.744044 3.496359 2.830909 3.926891 1.755625 5.762915 3.063298 5.083256 4.750856 2.822853 2.871324 4.483402 2.791004 5.232589 4.887384 2.960079 2.338541 3.015492 3.018359 2.244401 5.185054 5.198336 4.673469 3.679349 3.562551 3.380886 3.211711 3.929935 2.490889 3.287833 3.047985 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3.127149 3.204069 8.017151 8.036785 6.523858 5.866693 6.873497 2.005805 2.910332 2.372515 8.190121 7.357307 8.396635 4.378831 3.841319 4.316809 5.584650 6.502237 5.481708 2.916168 3.285488 2.395433 7.353666 6.474768 7.366696 5.533396 4.665020 5.877457 8.533341 7.821077 8.290530 0.971744 1.506285 4.888635 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:.4831,.6614,-1.4538;1.1344,-.2563,-2.3239;1.2033,1.8899,-1.4155;-.8121,.9507,-2.0182;.3636,.1444,-.1205;-3.7226,1.757,-.7688;3.4618,-1.7387,.192;-.4239,-2.8448,-2.144;.1385,-2.1757,-2.5565;.8306,3.2492,1.3122;-.0419,2.8536,1.492;-.0538,-2.9288,-1.2404;.9254,3.1654,.3533;-2.9806,2.3886,-.6586;-2.3392,2.1523,-1.3432;3.1218,-1.9962,1.0786;3.1004,-1.172,1.583;-.0135,.0631,3.5366;-.61,.6781,3.0823;.8548,.2323,3.1329;-2.5428,-1.2004,-1.5152;-1.96,-1.9431,-1.7913;-2.0125,-.4184,-1.7413;3.8121,-1.0511,-1.4328;2.9634,-.956,-1.8881;4.0463,-.1288,-1.2024;-1.4436,1.467,1.4087;-2.0639,1.9134,.7852;-.8351,.9548,.825;.5069,-2.4835,.425;1.4472,-2.4759,.7185;-.0498,-2.5879,1.2368;-3.0864,-.9299,1.2407;-2.6175,-.1043,1.4601;-2.7982,-1.1324,.3261;2.2234,.8576,1.7533;1.6128,.5501,1.0444;1.9456,1.7896,1.8579;-1.0723,-2.4107,2.6301;-1.9066,-2.0662,2.2608;-.6813,-1.6385,3.0854;3.9262,1.5776,-.4978;3.1397,1.8905,-.9687;3.5824,1.3676,.3886;-4.8465,.2758,-.767;-4.6675,-.0703,.1227;.3419,-.8416,-.0312;-4.3467,-.3448,-1.3232; 0.2650722 0.1846218 0.1825692 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= 1.64D-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= 1094 1094 1094 1094 1094 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40571546291 -1471.46285769125 -0.057142228339 -1471.46320753249 -0.000349841238 -1471.46382145325 -0.000613920762 -1471.46386634814 -0.000044894886 -1471.46386778849 -0.000001440347 -1471.46386795649 -0.000000168003 -1471.46386797642 -0.000000019931 -1471.46386797735 -0.000000000925 -1471.46386797733 0.000000000011 -1471.46386798 10 1.466594226812e+03 -7.812144443240e+03 2.720767360671e+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. PT8297.500S Tue Nov 5 21:37:53 2024 -24.56038 -24.56026 -24.55965 -19.03977 -19.03932 -19.03824 -19.03753 -19.03681 -19.03669 -19.03454 -19.03333 -19.03332 -19.03109 -19.02703 -19.02630 -19.02580 -19.02566 -19.01859 -6.76261 -1.11083 -1.07024 -1.06827 -0.94323 -0.93781 -0.93204 -0.92889 -0.92725 -0.92422 -0.92339 -0.92151 -0.91943 -0.91598 -0.91474 -0.91110 -0.90642 -0.90201 -0.89580 -0.49271 -0.45802 -0.45448 -0.44926 -0.44821 -0.44633 -0.44348 -0.44300 -0.44117 -0.44000 -0.43741 -0.43707 -0.43527 -0.43096 -0.42650 -0.42569 -0.41375 -0.40916 -0.36062 -0.34892 -0.34268 -0.34091 -0.33493 -0.33310 -0.32750 -0.32602 -0.32256 -0.31717 -0.31665 -0.31460 -0.30988 -0.30264 -0.30126 -0.29993 -0.29264 -0.28818 -0.28501 -0.28206 -0.26492 -0.24212 -0.24142 -0.23991 -0.23821 -0.23754 -0.23402 -0.23203 -0.23186 -0.23079 -0.22850 -0.22641 -0.22453 -0.22399 -0.21733 -0.21357 0.07531 0.09934 0.10303 0.10911 0.13841 0.14151 0.14328 0.15119 0.15398 0.17617 0.18133 0.18550 0.18915 0.19296 0.19734 0.19887 0.20023 0.21526 0.22341 0.22552 0.22845 0.23022 0.23155 0.23299 0.23757 0.24225 0.24782 0.24881 0.25495 0.25954 0.26569 0.26871 0.27122 0.27279 0.27732 0.28056 0.28115 0.28423 0.28736 0.28789 0.29091 0.29635 0.29773 0.30379 0.30524 0.30879 0.31173 0.31267 0.31352 0.31977 0.32299 0.32451 0.32972 0.33076 0.33369 0.33441 0.33913 0.34096 0.34248 0.34474 0.34542 0.34817 0.34851 0.35223 0.35557 0.36124 0.36213 0.36502 0.36642 0.37003 0.37334 0.38074 0.38346 0.38681 0.39053 0.40730 0.41184 0.41700 0.42223 0.42742 0.44382 0.44931 0.45397 0.46110 0.46816 0.47593 0.48431 0.49118 0.50018 0.50110 0.50534 0.50887 0.51891 0.52247 0.52858 0.53431 0.54139 0.54955 0.55843 0.56036 0.56220 0.56953 0.57081 0.58198 0.58313 0.58761 0.59037 0.59589 0.59816 0.60210 0.60429 0.60889 0.61334 0.62304 0.62585 0.63233 0.63845 0.63897 0.64441 0.65011 0.65208 0.65672 0.66119 0.66265 0.67251 0.67562 0.68091 0.68576 0.68836 0.69590 0.69860 0.70039 0.70258 0.70946 0.71296 0.71483 0.72527 0.73142 0.73460 0.73853 0.74143 0.75086 0.75627 0.76037 0.76079 0.77260 0.77891 0.78757 0.79310 0.79456 0.79856 0.80064 0.80335 0.81151 0.82466 0.82831 0.83833 0.84232 0.84668 0.85217 0.85519 0.86306 0.86933 0.87362 0.88326 0.88843 0.89219 0.89448 0.90443 0.91330 0.92178 0.92554 0.93457 0.93912 0.94117 0.95198 0.95526 0.96545 0.96731 0.97308 0.98091 0.98900 0.99197 0.99337 1.00060 1.00332 1.01622 1.01872 1.02152 1.02501 1.02689 1.03153 1.03654 1.04083 1.04421 1.05030 1.05138 1.05419 1.05927 1.06856 1.07081 1.07459 1.08022 1.08683 1.08753 1.09184 1.09304 1.09636 1.09813 1.10165 1.10351 1.10713 1.11771 1.11825 1.11971 1.12432 1.13000 1.13182 1.13507 1.14042 1.14199 1.14784 1.14993 1.15624 1.15983 1.16158 1.16839 1.17370 1.17573 1.17847 1.18816 1.18924 1.19176 1.19597 1.20064 1.20472 1.20813 1.21049 1.22102 1.22452 1.22788 1.23482 1.23870 1.24165 1.25051 1.25369 1.25811 1.26901 1.27165 1.27432 1.28040 1.28668 1.29329 1.29362 1.30308 1.30544 1.31524 1.32114 1.32241 1.32740 1.33528 1.34251 1.34287 1.34583 1.35504 1.36240 1.36718 1.37121 1.37837 1.38398 1.38664 1.38871 1.39042 1.39078 1.40354 1.40868 1.41357 1.41606 1.42014 1.42875 1.43581 1.44088 1.44760 1.45732 1.46498 1.47039 1.47716 1.48120 1.49054 1.49859 1.50017 1.50582 1.51280 1.52179 1.52883 1.53236 1.53536 1.54109 1.54312 1.55243 1.55618 1.56236 1.57336 1.57675 1.58044 1.58793 1.59174 1.59413 1.60759 1.61001 1.61287 1.62180 1.62815 1.63438 1.64070 1.64439 1.65432 1.66244 1.66750 1.67359 1.68247 1.68357 1.69756 1.69925 1.70782 1.71802 1.72628 1.73330 1.74466 1.75431 1.76110 1.77001 1.77636 1.77671 1.78923 1.80763 1.80938 1.82050 1.82329 1.84308 1.84464 1.85554 1.87035 1.88252 1.88423 1.91153 1.91906 1.92424 1.94822 1.95655 1.96159 1.97624 1.98968 1.99995 2.00728 2.01311 2.03119 2.04162 2.04289 2.05211 2.07486 2.08341 2.08728 2.09229 2.11428 2.12294 2.12730 2.13553 2.14976 2.15321 2.15451 2.16762 2.17558 2.19006 2.20307 2.21093 2.22362 2.23457 2.23835 2.24931 2.25619 2.26353 2.28403 2.29200 2.29592 2.30610 2.31842 2.32778 2.33857 2.34541 2.35700 2.37179 2.38799 2.39700 2.40260 2.43081 2.44832 2.46051 2.48561 2.51219 2.57513 2.64826 2.66228 2.72017 2.76716 2.78570 2.79810 2.80757 2.81358 2.82530 2.83166 2.84195 2.85958 2.86702 2.87380 2.87777 2.88852 2.89589 2.89810 2.91296 2.92897 2.94209 2.95383 2.97100 2.98674 3.01110 3.02142 3.02809 3.03586 3.04984 3.07899 3.10768 3.12053 3.13110 3.15839 3.19981 3.22019 3.22931 3.24130 3.25365 3.26068 3.26562 3.27691 3.28585 3.30142 3.31037 3.31225 3.31755 3.33107 3.34533 3.35277 3.36366 3.36857 3.38717 3.38860 3.39590 3.39941 3.40989 3.41979 3.42968 3.43464 3.44231 3.45326 3.46011 3.46510 3.47563 3.48094 3.48905 3.49537 3.50616 3.50827 3.51390 3.51597 3.52729 3.53400 3.53952 3.54554 3.54906 3.55624 3.55665 3.56234 3.57050 3.57537 3.58205 3.58543 3.59239 3.59717 3.60778 3.61317 3.61686 3.62804 3.63639 3.63794 3.64168 3.65214 3.65710 3.65933 3.67085 3.67547 3.67930 3.68887 3.70114 3.71011 3.71836 3.72738 3.75330 3.77608 3.78117 3.80481 3.83629 3.86039 3.87346 3.90032 3.94934 3.97077 3.98003 3.98375 3.99370 4.01286 4.02846 4.03154 4.05613 4.06027 4.09060 4.09604 4.10463 4.13127 4.13861 4.17165 4.18354 4.19373 4.20329 4.20577 4.21986 4.23503 4.24822 4.25402 4.25639 4.26307 4.26660 4.27076 4.28256 4.29928 4.30131 4.30544 4.32198 4.32939 4.33519 4.34054 4.34733 4.36013 4.36582 4.36880 4.37816 4.38845 4.39386 4.40761 4.41892 4.42823 4.42970 4.43672 4.44206 4.45100 4.45799 4.47710 4.48198 4.49422 4.51151 4.51420 4.52782 4.56032 4.60705 4.62178 4.73105 4.74549 4.75242 4.75844 4.78548 4.80776 4.81608 4.82300 4.82631 4.83663 4.83949 4.85262 4.85582 4.85817 4.86484 4.87667 4.89013 4.89637 4.90809 4.91218 4.91880 4.92921 4.93535 4.94900 4.95172 4.96010 4.96808 4.97711 4.98538 4.99231 4.99445 4.99760 5.02033 5.02247 5.04342 5.05091 5.06425 5.08701 5.08988 5.09764 5.09966 5.10071 5.10509 5.10722 5.11417 5.11537 5.12633 5.13448 5.13721 5.14090 5.14558 5.14782 5.15210 5.15535 5.16128 5.18177 5.20440 5.25357 5.26296 5.26494 5.27147 5.28330 5.28955 5.29630 5.30083 5.30904 5.31488 5.31971 5.32722 5.33175 5.34095 5.34292 5.34758 5.35406 5.36560 5.36897 5.37348 5.37978 5.38291 5.38871 5.39078 5.39700 5.40168 5.40348 5.41007 5.41203 5.41803 5.42114 5.42440 5.43012 5.43619 5.44120 5.45275 5.46200 5.46752 5.47615 5.48057 5.49291 5.50159 5.50385 5.50765 5.51524 5.52164 5.52255 5.53216 5.53596 5.54089 5.54300 5.55438 5.55561 5.56171 5.56993 5.57364 5.58173 5.58478 5.60897 5.62582 5.63715 5.64975 5.65147 5.65999 5.67317 5.68085 5.68253 5.68540 5.68639 5.69104 5.69637 5.69735 5.70362 5.70395 5.70876 5.71444 5.72009 5.72623 5.73635 5.74308 5.74591 5.76468 5.76868 5.77600 5.78060 5.78206 5.78728 5.79314 5.80047 5.81075 5.81305 5.82205 5.83134 5.84418 5.84853 5.86085 5.88706 5.89732 5.90817 5.90903 5.92721 5.93794 5.94752 5.96370 5.98716 5.99782 6.00379 6.01779 6.02959 6.05656 6.09097 6.13107 6.28339 6.62562 6.63326 6.64960 6.68144 6.70278 6.72527 6.73861 6.74491 6.74759 6.75705 6.80260 6.82473 6.83887 6.86962 6.90959 6.94949 6.96035 6.98976 7.03279 7.05646 7.06100 7.07623 7.07897 7.08756 7.08982 7.10805 7.11042 7.11371 7.11468 7.11882 7.12626 7.12829 7.13467 7.13921 7.14166 7.15197 7.15432 7.16198 7.17475 7.18090 7.18836 7.19331 7.20393 7.21473 7.21915 7.22388 7.22795 7.24426 7.26080 7.26351 7.34162 7.44498 7.47576 7.49510 7.55962 7.58382 7.79463 8.14785 8.17572 14.45201 14.45749 14.45826 14.46160 14.46969 14.47148 14.47275 14.47472 14.47647 14.47869 14.47921 14.48382 14.48446 14.48747 14.48769 14.48979 14.49277 14.49583 14.49650 14.49879 14.50377 14.50972 14.51208 14.52295 14.52637 14.52928 14.53463 14.53769 14.54053 14.54391 14.54898 14.55064 14.55578 14.55948 14.56142 14.56727 14.57282 14.57685 14.58522 14.60309 14.60653 14.65556 14.66658 14.71241 14.73332 14.75319 14.76844 14.77274 14.77700 14.77883 14.78078 14.78200 14.78523 14.79036 14.79953 14.81963 14.84263 14.86069 14.88885 14.90913 15.08182 15.14667 15.16524 15.17028 15.17601 15.18222 15.18323 15.18605 15.18718 15.18983 15.19215 15.19454 15.21634 15.21975 15.22708 16.16848 19.46493 19.47001 19.47387 19.48539 19.51116 19.51243 19.53791 19.55227 19.57001 19.58662 19.62276 19.66992 19.70058 19.73666 19.76245 50.10620 50.11921 50.12217 50.12550 50.13164 50.13939 50.14050 50.14717 50.16038 50.16631 50.17376 50.17720 50.19181 50.21474 50.36177 67.10005 67.17622 67.18820 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 1.299828 -0.503143 -0.486007 -0.561308 -1.147529 0.376897 0.396195 -0.618398 0.265837 -0.619447 0.341555 0.355190 0.273221 -0.662388 0.274555 -0.680622 0.277018 -0.581912 0.276924 0.303115 -0.668315 0.372837 0.272447 -0.640523 0.283874 0.339430 -1.042945 0.466835 0.552796 -0.960858 0.432125 0.453235 -0.703046 0.326313 0.369910 -0.882848 0.500602 0.342899 -0.702089 0.323678 0.344660 -0.606175 0.276000 0.318161 -0.550436 0.267073 0.670124 0.264655 -1.00000 -0.7330 1.5070 -0.9450 1.9239 -180.9213 -162.8152 -153.9771 3.3067 1.5238 2.0220 -15.0168 3.0893 11.9275 3.3067 1.5238 2.0220 4.8497 11.3060 -63.7166 -7.1937 -4.8687 34.0588 1.6298 30.8839 -20.4265 -11.5945 -5552.9402 -2731.1102 -2501.0529 119.0822 -16.2131 30.7935 -61.8558 32.0584 19.2766 -1319.2562 -1151.7244 -906.9317 41.2658 -28.9213 -31.8925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 05-Nov-2024 0 Single Point 14H2OBF3OH CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.463868 RMSD=3.784e-09 Dipole=-0.2897868,0.6480158,-0.2627486 Quadrupole=-11.2263858,2.0068884,9.2194974,2.1239199,1.3221723,0.2820226 PG=C01 [X(B1F3H29O15)] 0 0.4781507255 0.8877304403 -1.2674735031 0 1.1459268974 0.1453307023 -2.280455616 0 1.187279059 2.0943233881 -1.0014438464 0 -0.813900478 1.2648628224 -1.785486963 0 0.3497844443 0.139295662 -0.0497904549 0 -3.7435080217 1.8144587087 -0.4449239238 0 3.4609252738 -1.7484353623 -0.0447815312 0 -0.3915937039 -2.4438878074 -2.5850765739 0 0.1690392356 -1.7079251821 -2.8646207839 0 0.7757071975 2.939907979 1.9213382757 0 -0.0950604694 2.5126896875 2.0173806453 0 -0.0298025971 -2.6860389166 -1.7070635778 0 0.8807447279 3.0300330766 0.9640791042 0 -3.0081443119 2.4210387564 -0.2148897687 0 -2.3579326815 2.3157012054 -0.9234534517 0 3.1143725105 -2.1630782138 0.7773841711 0 3.0808229902 -1.442853741 1.4210818111 0 -0.062904346 -0.5989987765 3.5289715072 0 -0.6601469099 0.0835087708 3.1855601439 0 0.8078445423 -0.3543112898 3.1719679998 0 -2.5307741547 -0.9531510426 -1.6958100142 0 -1.9389437599 -1.6303890562 -2.0939069149 0 -2.0050777298 -0.139738532 -1.7720880502 0 3.8214652077 -0.7783800827 -1.5159807599 0 2.9764560629 -0.6088922318 -1.9564051591 0 4.0452996303 0.0892611054 -1.1213011293 0 -1.4838324272 1.1540952848 1.6710925255 0 -2.1018073669 1.70083228 1.1307058301 0 -0.8652256024 0.7589372789 1.0119817648 0 0.5104339237 -2.5428618086 0.0174231882 0 1.4475936517 -2.5816167735 0.3182279244 0 -0.05339245 -2.7948676558 0.7910376155 0 -3.1041501368 -1.1848098645 1.0575727356 0 -2.6446421714 -0.408866428 1.4266960489 0 -2.8051577197 -1.2181450727 0.1247814195 0 2.1845985206 0.5174162537 1.9424661905 0 1.5838626678 0.3379349837 1.1830165596 0 1.8977718961 1.4136779077 2.209244752 0 -1.0912220553 -2.8771737842 2.1818883857 0 -1.9247825413 -2.4776880144 1.8708493925 0 -0.711468363 -2.1965187548 2.7725768859 0 3.9034707846 1.6408267126 -0.1236994211 0 3.1190776234 2.0277828884 -0.5398273304 0 3.5526782417 1.2729561936 0.7067404564 0 -4.8545704573 0.3494351209 -0.7213093805 0 -4.6814200183 -0.1493034528 0.0939303008 0 0.3357181154 -0.8468530421 -0.1389307306 0 -4.3438892768 -0.1579635811 -1.3740248613