Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF8 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:1.3149,-.4215,-.9869;.9819,-1.5153,-1.8317;2.4601,-.7657,-.2417;1.6263,.6611,-1.8399;.1991,-.0916,-.13;-2.5962,-.128,2.5766;.2036,1.9582,.1476;.5239,-.1141,2.5589;1.0819,.6956,2.721;2.527,3.3771,-.9902;1.6937,3.4933,-.5064;-.3755,.1136,2.8651;2.3437,2.6236,-1.5603;-2.1095,.5855,3.0877;-2.485,.5956,3.969;.1606,2.8639,.4853;-.796,2.9918,.6716;3.8843,1.8133,.9063;3.6639,.9455,.554;3.5421,2.4383,.2378;-.4195,-.2779,-4.0677;.1484,-.8079,-3.4954;-.2253,.6184,-3.7843;-2.8596,-1.1241,-2.843;-2.1323,-.7904,-3.3946;-2.554,-2.006,-2.5617;-3.2693,-1.1873,1.5901;-3.2215,-.6718,.7559;-2.6167,-1.8937,1.4413;-2.5017,2.6685,1.0341;-2.4244,2.119,1.8288;-2.747,2.0352,.3408;-1.5288,-3.5037,-1.9867;-.6507,-3.2245,-2.2578;-1.4829,-3.4335,-1.0175;1.2615,-2.7336,2.1203;1.0696,-1.8409,2.4691;1.9058,-2.566,1.4264;-1.062,-2.6863,.6534;-.294,-2.924,1.2168;-.7646,-1.8609,.2418;1.8296,2.1646,2.7128;2.6586,2.053,2.2013;1.2342,2.6071,2.0843;-2.5967,.316,-.6059;-2.8047,-.1493,-1.4557;.3949,-.1079,.8373;-1.6328,.2289,-.5119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521609/Gau-291008.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521609/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF8/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 CONF8 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 R53 R54 R55 1 1 1 1 2 5 5 5 6 6 7 8 8 8 8 9 10 10 10 11 12 14 14 16 16 17 18 18 18 21 21 21 24 24 24 26 27 27 28 29 30 30 32 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 22 7 47 48 14 27 16 9 12 37 47 42 11 13 20 16 14 15 31 17 44 30 19 20 43 22 23 25 25 26 46 33 28 29 45 39 31 32 45 34 35 39 37 38 40 40 41 43 44 46 48 1.4216 1.409 1.413 1.445 1.9908 2.0685 0.9871 1.8985 1.0036 1.5964 0.9675 0.9966 0.977 1.8132 1.7265 1.6484 0.9705 0.9625 1.8493 1.9314 1.8108 0.958 2.0089 0.9829 1.9431 1.7736 0.9622 0.9771 1.7991 0.9648 0.9599 1.9103 0.9719 0.9748 1.6965 1.9038 0.9818 0.9732 1.7946 1.9147 0.9692 0.9706 1.9684 0.9605 0.9728 1.8782 0.9774 0.9616 1.8089 0.9817 0.9691 0.9804 0.9723 0.9908 0.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 1 1 7 7 47 9 9 9 12 12 37 11 11 13 10 6 6 6 12 12 15 7 7 7 11 11 17 16 19 19 20 22 22 23 2 25 25 26 21 6 6 28 27 27 17 17 31 14 30 26 26 34 33 37 37 38 8 29 29 29 35 35 40 36 9 9 43 16 28 28 28 32 32 46 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 11 14 14 14 14 14 14 16 16 16 16 16 16 17 18 18 18 21 21 21 22 24 24 24 25 27 27 27 28 29 30 30 30 31 32 33 33 33 35 36 36 36 37 39 39 39 39 39 39 40 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 22 7 47 48 47 48 48 12 37 47 37 47 47 13 20 20 16 12 15 31 15 31 31 11 17 44 17 44 44 30 20 43 43 23 25 25 21 26 46 46 24 28 29 29 45 39 31 32 32 30 45 34 35 35 39 38 40 40 36 35 40 41 40 41 41 39 43 44 44 42 32 46 48 46 48 48 108.466 106.4028 110.315 109.1081 111.7002 110.6805 108.7431 107.7089 115.0981 131.6336 83.3639 82.0566 113.034 105.9679 127.8276 101.6017 120.9698 104.0523 88.6518 103.0317 101.5977 95.7596 153.9616 102.5024 106.618 98.4846 119.4156 105.7811 120.4653 95.1989 103.3715 97.9879 145.8362 91.5464 113.513 161.9881 104.2456 103.1597 99.7087 102.6356 99.8695 109.1399 159.6047 103.8772 104.043 105.8877 164.3686 98.9799 107.0599 102.6227 161.9412 155.2211 101.2035 102.4738 103.6436 163.5549 153.409 100.2783 105.6422 102.5341 157.7591 103.2946 96.0536 103.5342 161.1856 110.4135 119.9559 94.0954 126.1242 91.7029 102.1191 159.0467 106.541 97.5346 103.4363 158.5047 95.1157 108.6169 102.8495 143.7631 96.1647 104.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 5 8 8 10 24 18 24 5 5 14 5 8 8 10 24 18 24 5 5 6 7 9 12 20 26 43 46 47 48 6 7 9 12 20 26 43 46 47 48 27 16 42 14 18 33 42 45 8 45 27 16 42 14 18 33 42 45 8 45 1 9 1 7 1 1 5 1 7 6 1 9 1 7 1 1 5 1 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.634 172.1377 170.3954 168.0589 165.9141 167.0005 169.0645 178.928 173.315 183.7522 186.473 170.1555 174.0267 186.8276 183.9816 187.1459 185.1815 172.4537 183.7866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 7 7 7 48 48 48 1 1 1 47 47 47 48 48 48 1 1 1 7 7 7 47 47 47 9 9 9 37 37 37 47 47 47 12 12 37 37 47 47 11 11 13 13 12 12 15 15 31 31 9 12 47 13 20 10 10 10 6 12 15 7 11 44 7 11 17 16 16 19 19 20 20 23 25 22 23 26 46 25 25 46 46 25 25 25 26 26 26 6 29 6 28 27 27 27 27 27 27 17 32 17 31 30 30 30 26 34 33 33 33 38 40 37 38 29 35 41 9 43 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 10 10 11 11 11 14 14 14 16 16 16 16 16 16 17 17 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 29 29 29 30 30 30 30 32 32 32 33 33 35 35 35 36 36 36 36 39 39 39 42 42 2 2 2 5 5 5 5 5 5 5 5 5 22 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 18 18 18 18 27 27 27 27 27 27 37 37 37 11 11 16 16 16 31 31 31 17 17 17 44 44 44 30 30 42 42 42 42 22 22 25 25 25 25 33 33 33 33 45 45 45 45 45 45 28 28 29 29 45 45 45 39 39 39 31 31 32 32 45 45 45 35 35 39 39 39 37 37 40 40 40 40 40 44 44 22 22 22 7 47 48 7 47 48 7 47 48 21 9 12 37 9 12 37 9 12 37 11 17 44 11 17 44 11 17 44 28 32 46 28 32 46 28 32 46 6 15 31 6 15 31 6 15 31 43 44 43 44 43 44 19 43 19 43 28 29 28 29 28 29 36 36 36 16 16 7 17 44 30 30 30 30 30 30 42 42 42 31 32 9 44 9 44 2 2 24 24 21 21 34 35 34 35 28 32 48 28 32 48 45 45 39 39 32 46 48 35 40 41 14 14 45 45 28 46 48 39 39 29 40 41 8 8 39 39 36 36 36 16 16 -148.6827 -31.4205 88.6811 -145.5984 123.5075 -50.4499 93.682 2.7879 -171.1696 -28.1078 -119.0018 67.0407 -44.959 72.1357 -178.3527 -56.7512 -34.1781 75.3335 -163.0649 -113.2823 -3.7707 117.8308 0.7258 154.4808 -91.2294 113.7729 -92.4722 21.8176 -130.951 22.8039 137.0937 134.0272 -129.8309 21.9659 -117.8756 -21.7337 130.0631 -37.6487 58.4932 -149.71 159.1608 -82.7138 57.83 -37.957 80.1683 -139.2878 54.7548 172.8801 -46.576 -165.3836 -60.3641 33.5541 138.5737 -59.508 45.5116 94.273 -9.7873 -9.4063 -113.4666 -88.0085 17.1886 144.6414 -110.1615 19.0865 124.2836 -115.4663 93.821 -11.7916 44.5431 -54.2377 -21.9071 -145.1089 76.2592 -45.9659 59.6751 -161.0039 23.1976 144.2691 -81.8245 10.3246 -85.1452 118.7294 53.4158 -53.4478 8.0215 -90.985 113.7856 14.7791 52.9862 -59.3515 19.7345 -87.4476 -50.1395 60.4987 15.1821 119.8243 -90.7383 13.9039 -151.1217 71.2712 -45.0175 -43.6424 178.7504 62.4618 51.2935 -58.5686 -78.5128 25.1401 -82.8286 124.9596 14.6992 -83.8422 116.019 9.5079 -75.4401 30.5017 61.9311 -43.048 66.9297 -161.4365 -36.6176 -61.6325 42.9672 102.8012 -98.5707 7.7928 62.2318 -43.2468 40.969 -64.3017 -86.8266 116.3891 15.1822 -46.3513 62.7271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2112.7459818389 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= 6.20D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00126 0.00320 0.00450 0.00551 0.00613 0.00625 0.00668 0.00716 0.00765 0.00807 0.00873 0.00876 0.00910 0.00962 0.01000 0.01099 0.01215 0.01319 0.01328 0.01538 0.01661 0.01713 0.02013 0.02222 0.02277 0.02571 0.02645 0.02852 0.03031 0.03167 0.03228 0.03330 0.03657 0.03708 0.03834 0.04045 0.04146 0.04321 0.04366 0.04492 0.04616 0.04710 0.04785 0.04885 0.04918 0.05005 0.05168 0.05302 0.05350 0.05403 0.05516 0.05698 0.05809 0.05911 0.05924 0.06113 0.06155 0.06260 0.06338 0.06476 0.06539 0.06625 0.06891 0.06993 0.07119 0.07240 0.07275 0.07451 0.07529 0.07657 0.07788 0.07960 0.07969 0.08316 0.08564 0.08641 0.08802 0.09014 0.09172 0.09352 0.09838 0.10072 0.10310 0.10469 0.10753 0.10944 0.11263 0.11399 0.11623 0.12094 0.13128 0.13454 0.14410 0.14503 0.15358 0.16462 0.17146 0.18047 0.18911 0.19387 0.19690 0.20882 0.21959 0.35492 0.39033 0.41088 0.41548 0.42521 0.42816 0.43538 0.44143 0.45074 0.45280 0.46441 0.47488 0.47788 0.48519 0.49342 0.49599 0.50313 0.50520 0.51283 0.51391 0.51546 0.52138 0.52200 0.52661 0.53208 0.53509 0.54159 0.55008 0.55120 0.55358 0.55525 0.55824 0.57726 0.67512 -1.63174941e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.70873 2.68608 2.70079 2.72414 3.66681 3.82734 1.86650 3.48682 1.89467 3.09411 1.83746 1.87745 1.84646 3.50544 3.29347 3.21149 1.83918 1.82929 3.54672 3.69057 3.49364 1.81648 3.70287 1.85844 3.61654 3.42463 1.82911 1.84975 3.46520 1.83302 1.82110 3.62873 1.84230 1.84836 3.31726 3.59212 1.85596 1.84676 3.45586 3.55816 1.83888 1.84277 3.62637 1.82736 1.84204 3.62457 1.84729 1.82691 3.55574 1.85246 1.84404 1.85426 1.84487 1.86786 1.84683 1.89864 1.85096 1.93082 1.90302 1.94379 1.93390 1.83158 1.80048 2.00035 2.27102 1.47335 1.43164 2.01180 1.85777 2.17482 1.78228 2.17494 1.85001 1.47476 1.78693 1.81523 1.63862 2.61985 1.79907 1.86452 1.72978 2.13007 1.76918 2.10936 1.69094 1.79621 1.76667 2.59492 1.54328 1.93437 2.79597 1.81908 1.83467 1.71963 1.78588 1.75305 2.00541 2.77726 1.80910 1.82961 1.81647 2.83338 1.76085 1.88900 1.78981 2.80163 2.70588 1.84545 1.78474 1.81329 2.87438 2.69337 1.75157 1.91091 1.77574 2.66016 1.79989 1.68841 1.83924 2.77085 1.92940 2.14365 1.65783 2.15339 1.58326 1.77189 2.67626 1.84856 1.69258 1.80459 2.80671 1.64228 1.94798 1.78650 2.48155 1.68396 1.81645 2.98623 2.87576 2.93948 2.95349 2.89371 2.85900 2.87392 2.90256 3.13795 2.99960 3.22518 3.25312 3.00630 3.00534 3.29849 3.18199 3.27566 3.24302 2.98858 3.19571 -2.50986 -0.46520 1.63292 -2.48690 2.22828 -0.90536 1.68242 0.11442 -3.01923 -0.43913 -2.00713 1.14240 -0.93741 1.21955 -3.12879 -0.95495 -0.56071 1.37413 -2.73521 -1.94634 -0.01150 2.16234 -0.01708 2.76215 -1.57211 1.95006 -1.55390 0.39502 -2.28281 0.49641 2.44534 2.35864 -2.26859 0.34869 -2.14944 -0.49348 2.12379 -0.73505 0.92090 -2.74501 2.76425 -1.42114 1.00283 -0.62102 1.47677 -2.38245 0.92244 3.02023 -0.83899 -2.96905 -1.14424 0.41600 2.24081 -1.08465 0.74016 1.63515 -0.20734 -0.15798 -2.00046 -1.53109 0.31437 2.46051 -1.97721 0.25601 2.10148 -1.93669 1.66913 -0.17499 0.70497 -0.99243 -0.35276 -2.60701 1.41204 -0.73931 1.10074 -2.76277 0.32672 2.55785 -1.54971 0.01132 -1.67652 1.90711 1.02718 -0.86567 0.23069 -1.47885 2.07416 0.36461 1.15056 -0.91920 0.31631 -1.58532 -0.80273 1.09720 0.36389 2.18437 -1.48810 0.33238 -2.62817 1.17080 -0.78912 -0.76753 3.03144 1.07152 0.91156 -1.03740 -1.38697 0.46459 -1.39614 2.23989 0.30663 -1.43721 2.04977 0.17967 -1.34990 0.52238 1.03695 -0.88039 1.26162 -2.68310 -0.53520 -1.23263 0.60985 1.88217 -1.60711 0.21371 1.03154 -0.84583 0.84376 -1.00009 -1.59440 1.93662 0.21571 -0.68167 1.20760 -0.00001 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0.00000 0.00003 0.00020 -0.00085 -0.00001 0.00028 -0.00025 0.00016 -0.00026 0.00007 -0.00021 0.00016 -0.00010 0.00025 0.00015 -0.00001 0.00004 -0.00025 -0.00019 -0.00007 0.00005 0.00008 -0.00011 -0.00022 0.00027 -0.00004 -0.00004 -0.00006 0.00056 -0.00004 -0.00054 0.00031 0.00003 0.00011 -0.00008 0.00002 0.00006 0.00010 -0.00045 0.00002 0.00009 -0.00025 0.00011 0.00018 0.00010 -0.00008 -0.00029 0.00014 0.00027 0.00031 -0.00010 -0.00009 0.00005 0.00025 0.00017 0.00004 0.00011 -0.00003 0.00020 -0.00020 0.00014 0.00024 -0.00042 0.00011 0.00017 -0.00004 -0.00001 -0.00028 0.00004 0.00002 -0.00005 -0.00003 0.00010 0.00005 -0.00007 -0.00002 -0.00001 -0.00008 0.00000 -0.00030 -0.00007 -0.00022 0.00012 0.00011 -0.00002 -0.00013 0.00043 0.00020 -0.00003 0.00053 0.00006 -0.00003 -0.00010 0.00028 -0.00004 -0.00000 -0.00004 -0.00010 -0.00022 -0.00025 -0.00022 0.00025 0.00093 -0.00019 0.00024 0.00092 -0.00020 0.00030 0.00097 -0.00014 0.00095 -0.00073 -0.00047 -0.00055 0.00024 0.00050 0.00042 0.00002 0.00028 0.00020 -0.00024 0.00047 -0.00017 -0.00028 0.00043 -0.00021 -0.00048 0.00023 -0.00042 0.00059 0.00069 0.00054 -0.00044 -0.00033 -0.00049 -0.00062 -0.00052 -0.00067 0.00016 0.00014 0.00016 -0.00035 -0.00037 -0.00036 -0.00007 -0.00010 -0.00008 -0.00027 -0.00032 0.00037 0.00032 0.00007 0.00002 -0.00011 -0.00023 -0.00007 -0.00019 -0.00012 -0.00012 0.00004 0.00005 -0.00034 -0.00033 -0.00177 -0.00107 -0.00148 -0.00006 0.00019 0.00003 -0.00062 -0.00003 0.00026 0.00016 0.00000 -0.00070 -0.00000 -0.00042 0.00004 0.00009 -0.00021 0.00095 0.00085 0.00010 0.00008 0.00013 0.00011 -0.00078 -0.00091 0.00123 0.00114 -0.00037 -0.00061 -0.00013 0.00005 -0.00020 -0.00003 -0.00011 -0.00065 -0.00025 -0.00015 -0.00069 -0.00029 -0.00035 -0.00049 0.00020 0.00040 0.00062 0.00050 0.00061 0.00017 0.00013 0.00019 -0.00027 0.00013 -0.00043 -0.00080 0.00064 0.00091 0.00071 0.00068 0.00102 -0.00109 -0.00120 -0.00121 0.00139 0.00155 0.00016 0.00017 -0.00079 -0.00082 -0.00081 -0.00037 -0.00033 2.70868 2.68610 2.70079 2.72415 3.66694 3.82864 1.86652 3.48689 1.89469 3.09405 1.83743 1.87749 1.84644 3.50524 3.29328 3.21112 1.83919 1.82929 3.54674 3.69025 3.49381 1.81647 3.70241 1.85844 3.61715 3.42465 1.82912 1.84976 3.46459 1.83301 1.82110 3.62856 1.84231 1.84839 3.31714 3.59161 1.85598 1.84676 3.45555 3.55815 1.83889 1.84279 3.62596 1.82735 1.84204 3.62458 1.84730 1.82691 3.55602 1.85245 1.84407 1.85431 1.84484 1.86788 1.84683 1.89867 1.85101 1.93078 1.90296 1.94379 1.93393 1.83178 1.79963 2.00034 2.27130 1.47310 1.43180 2.01153 1.85783 2.17462 1.78244 2.17484 1.85026 1.47492 1.78692 1.81527 1.63837 2.61966 1.79901 1.86458 1.72986 2.12996 1.76896 2.10963 1.69090 1.79618 1.76662 2.59549 1.54324 1.93383 2.79628 1.81911 1.83478 1.71956 1.78590 1.75311 2.00551 2.77681 1.80912 1.82970 1.81622 2.83349 1.76104 1.88910 1.78973 2.80133 2.70602 1.84573 1.78506 1.81319 2.87430 2.69342 1.75182 1.91107 1.77578 2.66028 1.79986 1.68861 1.83904 2.77099 1.92964 2.14323 1.65794 2.15357 1.58322 1.77188 2.67599 1.84860 1.69260 1.80453 2.80667 1.64237 1.94803 1.78643 2.48153 1.68395 1.81636 2.98623 2.87546 2.93941 2.95327 2.89384 2.85911 2.87390 2.90243 3.13838 2.99980 3.22515 3.25364 3.00636 3.00530 3.29839 3.18227 3.27563 3.24301 2.98854 3.19561 -2.51008 -0.46545 1.63270 -2.48665 2.22921 -0.90555 1.68267 0.11534 -3.01943 -0.43883 -2.00616 1.14226 -0.93646 1.21882 -3.12926 -0.95550 -0.56047 1.37463 -2.73479 -1.94632 -0.01122 2.16254 -0.01731 2.76262 -1.57229 1.94979 -1.55347 0.39481 -2.28329 0.49664 2.44492 2.35923 -2.26790 0.34922 -2.14987 -0.49382 2.12331 -0.73567 0.92039 -2.74568 2.76441 -1.42100 1.00298 -0.62137 1.47640 -2.38280 0.92237 3.02014 -0.83907 -2.96932 -1.14456 0.41637 2.24113 -1.08458 0.74018 1.63504 -0.20757 -0.15805 -2.00065 -1.53122 0.31426 2.46055 -1.97716 0.25567 2.10114 -1.93846 1.66805 -0.17647 0.70491 -0.99224 -0.35273 -2.60764 1.41201 -0.73905 1.10089 -2.76277 0.32602 2.55785 -1.55013 0.01136 -1.67643 1.90690 1.02813 -0.86482 0.23079 -1.47877 2.07429 0.36472 1.14979 -0.92011 0.31754 -1.58418 -0.80310 1.09659 0.36376 2.18442 -1.48830 0.33236 -2.62829 1.17015 -0.78937 -0.76768 3.03075 1.07124 0.91121 -1.03789 -1.38678 0.46498 -1.39553 2.24039 0.30724 -1.43705 2.04991 0.17985 -1.35017 0.52251 1.03653 -0.88119 1.26226 -2.68219 -0.53449 -1.23195 0.61087 1.88108 -1.60831 0.21251 1.03293 -0.84429 0.84392 -0.99992 -1.59519 1.93581 0.21490 -0.68204 1.20727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001491 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.155888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 6 7 8 8 8 8 9 10 10 10 11 12 14 14 16 16 17 18 18 18 21 21 21 24 24 24 26 27 27 28 29 30 30 32 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 22 7 47 48 14 27 16 9 12 37 47 42 11 13 20 16 14 15 31 17 44 30 19 20 43 22 23 25 25 26 46 33 28 29 45 39 31 32 45 34 35 39 37 38 40 40 41 43 44 46 48 1.4334 1.4214 1.4292 1.4416 1.9404 2.0253 0.9877 1.8451 1.0026 1.6373 0.9723 0.9935 0.9771 1.855 1.7428 1.6994 0.9733 0.968 1.8768 1.953 1.8488 0.9612 1.9595 0.9834 1.9138 1.8122 0.9679 0.9788 1.8337 0.97 0.9637 1.9202 0.9749 0.9781 1.7554 1.9009 0.9821 0.9773 1.8288 1.8829 0.9731 0.9752 1.919 0.967 0.9748 1.918 0.9775 0.9668 1.8816 0.9803 0.9758 0.9812 0.9763 0.9884 0.9773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 1 1 7 7 47 9 9 9 12 12 37 11 11 13 10 6 6 6 12 12 15 7 7 7 11 11 17 16 19 19 20 22 22 23 2 25 25 26 21 6 6 28 27 27 17 17 31 14 30 26 26 34 33 37 37 38 8 29 29 29 35 35 40 36 9 9 43 16 28 28 28 32 32 46 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 11 14 14 14 14 14 14 16 16 16 16 16 16 17 18 18 18 21 21 21 22 24 24 24 25 27 27 27 28 29 30 30 30 31 32 33 33 33 35 36 36 36 37 39 39 39 39 39 39 40 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 22 7 47 48 47 48 48 12 37 47 37 47 47 13 20 20 16 12 15 31 15 31 31 11 17 44 17 44 44 30 20 43 43 23 25 25 21 26 46 46 24 28 29 29 45 39 31 32 32 30 45 34 35 35 39 38 40 40 36 35 40 41 40 41 41 39 43 44 44 42 32 46 48 46 48 48 108.7838 106.0523 110.6279 109.0348 111.3711 110.8044 104.9418 103.1598 114.6113 130.1197 84.4169 82.0268 115.2675 106.4421 124.6081 102.1171 124.6149 105.9976 84.4976 102.3833 104.005 93.8858 150.1062 103.0794 106.8292 99.1091 122.0442 101.3668 120.8573 96.8839 102.9155 101.2229 148.6782 88.4232 110.8312 160.1973 104.2254 105.1187 98.5278 102.3236 100.4422 114.9018 159.1252 103.6537 104.8289 104.0761 162.3405 100.8895 108.2319 102.5487 160.5214 155.0354 105.7367 102.2583 103.8938 164.6901 154.3189 100.3577 109.487 101.7424 152.4162 103.1261 96.7389 105.3809 158.7578 110.5463 122.822 94.9864 123.3804 90.7143 101.5218 153.3387 105.9148 96.9775 103.3951 160.8125 94.0955 111.6111 102.3588 142.1822 96.4841 104.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 14 5 8 8 10 24 18 24 5 5 14 5 8 8 10 24 18 24 5 6 7 9 12 20 26 43 46 47 48 6 7 9 12 20 26 43 46 47 27 16 42 14 18 33 42 45 8 45 27 16 42 14 18 33 42 45 8 1 9 1 7 1 1 5 1 7 6 1 9 1 7 1 1 5 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.7691 168.4196 169.2224 165.7976 163.8088 164.6633 166.3044 179.7914 171.8642 184.7891 186.3899 172.2482 172.1931 188.9896 182.3145 187.6817 185.8111 171.2328 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 7 7 7 48 48 48 1 1 1 47 47 47 48 48 48 1 1 1 7 7 7 47 47 47 9 9 9 37 37 37 47 47 47 12 12 37 37 47 47 11 11 13 13 12 12 15 15 31 31 9 12 47 13 20 10 10 10 6 12 15 7 11 44 7 11 17 16 16 19 19 20 20 23 25 22 23 26 46 25 25 46 46 25 25 25 26 26 26 6 29 6 28 27 27 27 27 27 27 17 32 17 31 30 30 30 26 34 33 33 33 38 40 37 38 29 35 41 9 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 10 10 11 11 11 14 14 14 16 16 16 16 16 16 17 17 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 29 29 29 30 30 30 30 32 32 32 33 33 35 35 35 36 36 36 36 39 39 39 42 2 2 2 5 5 5 5 5 5 5 5 5 22 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 18 18 18 18 27 27 27 27 27 27 37 37 37 11 11 16 16 16 31 31 31 17 17 17 44 44 44 30 30 42 42 42 42 22 22 25 25 25 25 33 33 33 33 45 45 45 45 45 45 28 28 29 29 45 45 45 39 39 39 31 31 32 32 45 45 45 35 35 39 39 39 37 37 40 40 40 40 40 44 22 22 22 7 47 48 7 47 48 7 47 48 21 9 12 37 9 12 37 9 12 37 11 17 44 11 17 44 11 17 44 28 32 46 28 32 46 28 32 46 6 15 31 6 15 31 6 15 31 43 44 43 44 43 44 19 43 19 43 28 29 28 29 28 29 36 36 36 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-45.9929 62.8648 20.8492 125.1552 -85.2618 19.0442 -150.5833 67.0817 -45.2133 -43.9762 173.6888 61.3938 52.2286 -59.4388 -79.4676 26.6189 -79.9932 128.3361 17.5683 -82.3463 117.4434 10.2941 -77.3436 29.9301 59.413 -50.4428 72.2854 -153.7302 -30.6646 -70.6244 34.9417 107.8403 -92.0809 12.2448 59.1029 -48.4628 48.3439 -57.3009 -91.3525 110.9604 12.3595 -39.057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0594473949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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0.2376408 0.2024659 0.1715313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 607 606 607 607 607 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= 5.30D-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= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 -1.69889457e-01 8.18435618e-01 2.15145362e-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 -0.002746673 -0.000244139 0.003333806 -0.004965747 -0.007328527 -0.005948861 0.005518045 -0.000528662 0.006506285 0.001325662 0.009686618 -0.005091486 -0.005499329 0.001574538 0.002738262 -0.001220417 -0.000858565 0.000833785 -0.000189490 -0.005699659 -0.002329095 0.000453936 -0.001771928 0.000067703 -0.000680395 -0.000893970 0.001137226 0.003566495 0.001720663 0.001564862 -0.003775647 0.000937431 0.001423967 -0.000804605 0.000718574 0.001020782 -0.001552612 -0.004630270 -0.003483818 0.001821916 0.002795114 -0.002170441 -0.001290153 0.000292391 0.003132381 0.003222466 0.003126345 0.001256818 -0.000760358 0.000845998 -0.000037342 0.001204506 0.001215825 0.003288609 -0.001087696 -0.005293500 -0.002531307 0.000029508 0.002042687 -0.002278265 -0.004619469 -0.000846418 -0.002422536 0.004635393 -0.002764547 0.004197953 0.001821511 0.003933751 0.000762842 -0.002892245 0.000907600 0.000147825 0.002300644 0.000606569 -0.002757619 0.000469002 -0.003151800 0.000097748 -0.001808558 0.000099831 0.000951606 -0.000393246 0.000682079 -0.002015434 0.001741493 -0.002952976 -0.000814500 0.000453337 0.002775604 0.000026205 -0.000278344 -0.002373500 0.003407217 -0.001493887 -0.002740739 -0.002681560 -0.004335803 0.000043441 -0.002241345 0.005082732 0.001245138 -0.000988614 0.000702080 -0.000374816 0.003860092 -0.001740523 -0.002454541 0.000880742 0.000019830 0.002901917 0.001257638 0.003368753 0.000934113 -0.002922728 -0.003807913 -0.001720373 0.000341643 0.000641379 -0.001188382 0.000895739 0.002873570 0.004766487 -0.002291497 0.000581889 0.000465860 0.002571691 0.002055124 0.000664839 -0.000370152 -0.001717028 0.001891675 -0.002181515 -0.002986837 0.002076232 0.001722971 -0.000334874 0.000402038 0.000066389 0.001634846 -0.000952042 -0.001773337 0.005457731 -0.000584004 -0.000161333 0.009686618 0.002672104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39316178548 -1471.39316281836 -0.000001032873 -1471.39316281169 0.000000006665 -1471.39316283261 -0.000000020920 -1471.39316283269 -0.000000000080 -1471.39316283284 -0.000000000145 -1471.39316283 6 1.466802467851e+03 -7.769020867357e+03 2.699160257911e+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) PT43076.100S Tue Nov 5 18:46:59 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 1.281209 -0.456834 -0.514448 -0.512124 -1.254212 0.419300 0.317897 -0.882393 0.463510 -0.595347 0.331188 0.390955 0.276636 -0.769730 0.293371 -0.802188 0.451459 -0.651930 0.279976 0.360962 -0.555426 0.276107 0.262003 -0.723464 0.365354 0.365218 -0.656362 0.359693 0.330257 -0.619485 0.310833 0.327417 -0.603888 0.258857 0.343753 -0.594869 0.349925 0.259341 -0.783347 0.410425 0.363465 -0.697489 0.378378 0.326031 -0.882951 0.484729 0.559485 0.358754 -1.00000 -24.56153 -24.56034 -24.55737 -19.05587 -19.04394 -19.03920 -19.03361 -19.03246 -19.03209 -19.03138 -19.03081 -19.02876 -19.02791 -19.02738 -19.02638 -19.02177 -19.01773 -19.01719 -6.77236 -1.11358 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1.17455 1.17927 1.18455 1.19238 1.19702 1.20012 1.21200 1.21813 1.22078 1.22852 1.24246 1.24457 1.24706 1.26585 1.27132 1.28406 1.29358 1.31459 1.33541 1.34498 1.34616 1.36173 1.36505 1.37366 1.38645 1.39136 1.39408 1.40089 1.40868 1.42028 1.42115 1.42708 1.43252 1.43514 1.44364 1.44901 1.45967 1.46555 1.46888 1.47457 1.47499 1.48702 1.49115 1.49563 1.49927 1.50834 1.51099 1.52097 1.52469 1.53098 1.54217 1.54488 1.55290 1.55488 1.55944 1.57264 1.57947 1.58700 1.58990 1.59238 1.60033 1.61293 1.61823 1.62764 1.63695 1.64292 1.64967 1.65896 1.66086 1.67779 1.68052 1.68542 1.69205 1.70526 1.71480 1.72610 1.73144 1.73664 1.74481 1.76316 1.77074 1.78192 1.79389 1.79509 1.80108 1.81010 1.82194 1.82393 1.83090 1.84547 1.85187 1.87168 1.87467 1.88150 1.89160 1.90238 1.91403 1.91971 1.92452 1.94684 1.95456 1.96946 1.97948 2.04834 2.11399 2.12019 2.15464 2.19783 2.21742 2.22554 2.24916 2.27078 2.28353 2.29755 2.30224 2.30937 2.32433 2.33698 2.34255 2.34767 2.35367 2.35941 2.36470 2.39246 2.39444 2.40437 2.41122 2.42127 2.42692 2.44775 2.45451 2.46366 2.48704 2.51185 2.52153 2.53040 2.53104 2.55830 2.57653 2.61221 2.64545 2.66541 2.68812 2.71182 2.71471 2.75120 2.76265 2.77010 2.78009 2.78649 2.79384 2.80830 2.81679 2.82401 2.82953 2.84139 2.84589 2.85299 2.87229 2.88764 2.90467 2.92991 2.94368 2.95134 2.96427 2.98257 3.01920 3.06984 3.12490 3.14560 3.17653 3.18379 3.18937 3.19471 3.19778 3.19873 3.20625 3.20843 3.21225 3.21513 3.21781 3.22243 3.22761 3.23213 3.23767 3.24204 3.24738 3.24966 3.25256 3.25768 3.26175 3.26333 3.26964 3.27425 3.27895 3.28284 3.28986 3.31937 3.33388 3.39851 3.41176 3.43664 3.44009 3.44214 3.44493 3.45374 3.45402 3.45595 3.45940 3.47202 3.48036 3.48733 3.49787 3.67636 3.74212 3.77101 3.78388 3.78959 3.79301 3.80677 3.81689 3.81935 3.82593 3.83764 3.84698 3.85973 3.87933 3.88327 3.88975 3.90696 3.91688 3.92522 3.93291 3.94311 3.98729 3.99121 3.99865 4.00089 4.01057 4.01276 4.01499 4.01923 4.02140 4.02516 4.03455 4.04071 4.04387 4.05472 4.06586 4.09840 4.11733 4.13515 4.19366 4.30724 4.31278 4.49203 4.75469 4.77074 5.10105 5.10633 5.11205 5.12292 5.12943 5.13651 5.13873 5.14837 5.15106 5.16087 5.17480 5.19688 5.21252 5.24397 5.36090 5.44730 5.47203 5.47994 5.48733 5.50660 5.50871 5.52227 5.53258 5.54122 5.55149 5.56361 5.57854 5.61148 5.62295 5.63308 5.69121 5.71353 5.73776 5.74611 5.75296 5.75469 5.77273 5.77880 5.78204 5.79540 5.79870 5.80518 5.83397 5.85487 5.89929 6.47758 6.50017 6.52409 6.53929 6.58657 6.61012 6.65329 6.74457 6.79555 14.70775 49.97896 49.99206 49.99917 50.00706 50.00788 50.00992 50.01799 50.02113 50.03359 50.04284 50.04453 50.05112 50.06517 50.07901 50.09588 66.93143 66.95396 66.97401 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 1.349434 -0.472936 -0.513384 -0.534254 -1.304759 0.401124 0.311103 -0.848398 0.434604 -0.586179 0.321345 0.383868 0.275018 -0.758839 0.296943 -0.786774 0.447096 -0.654901 0.287731 0.352097 -0.555306 0.273519 0.266478 -0.698607 0.353945 0.349377 -0.645417 0.347748 0.330238 -0.634573 0.325418 0.325242 -0.595990 0.268980 0.326057 -0.588938 0.340467 0.265892 -0.765328 0.383137 0.370635 -0.679094 0.363203 0.327283 -0.860105 0.461691 0.581309 0.362798 -1.00000 -1.28484090e-01 9.43239956e-01 2.23541043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3266 2.3975 0.5682 2.4854 -195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955 -30.6725 22.0248 8.6477 -0.7176 -3.1454 0.5955 -17.8234 77.7924 -5.5214 14.8171 38.4854 15.4801 1.2706 -29.4724 26.5375 -0.5513 -5248.4411 -2800.3844 -2394.5146 -29.0338 -79.1737 19.9636 -32.5354 8.6353 14.0984 -1479.7550 -1175.0320 -955.3710 -56.6986 -12.0340 -11.6836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3931628 5.962E-9 1.339E-5 -6.8029691,-2.178335,8.9813041,-11.9542444,-13.1128212,-6.3251535 C01 [X(B1F3H29O15)] -0.4674921 -0.1811533 0.8395326 -0.000072732 0.000001126 0.000010339 0.000004442 0.000020627 0.000012944 0.000026371 0.000000467 0.000005220 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2228,-.445,-.9286;.9047,-1.5395,-1.7979;2.3809,-.7802,-.1757;1.5251,.6617,-1.7809;.1073,-.139,-.0683;-2.676,-.1622,2.6858;.1576,1.8822,.0507;.47,-.043,2.6299;1.0199,.7734,2.7649;2.5401,3.2127,-1.1021;1.7199,3.4084,-.6163;-.4231,.1664,2.9662;2.295,2.4303,-1.6167;-2.2133,.5698,3.1912;-2.6219,.6092,4.0603;.1549,2.7972,.3795;-.7843,2.9358,.6362;3.8628,1.5985,.8066;3.5579,.7425,.4732;3.5736,2.239,.1252;-.2924,-.1453,-3.9994;.246,-.7113,-3.4244;-.03,.7393,-3.7213;-2.7985,-1.0451,-2.9435;-2.0564,-.674,-3.4553;-2.471,-1.924,-2.6661;-3.292,-1.253,1.6315;-3.2649,-.7385,.7953;-2.6181,-1.9438,1.4777;-2.4982,2.5682,1.096;-2.4448,2.0294,1.9045;-2.7653,1.9313,.4075;-1.3909,-3.3452,-2.0127;-.5097,-2.9722,-2.1522;-1.443,-3.3724,-1.0397;1.394,-2.605,2.0303;1.1554,-1.758,2.456;1.975,-2.3314,1.3077;-1.0623,-2.6686,.7035;-.2782,-2.9292,1.2309;-.7626,-1.8267,.3115;1.8448,2.2515,2.6136;2.672,2.0493,2.1263;1.2678,2.6397,1.9285;-2.6281,.2895,-.5766;-2.8299,-.1124,-1.4567;.3273,-.1049,.894;-1.6608,.1859,-.4841; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF8 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:1.2228,-.445,-.9286;.9047,-1.5395,-1.7979;2.3809,-.7802,-.1757;1.5251,.6617,-1.7809;.1073,-.139,-.0683;-2.676,-.1622,2.6858;.1576,1.8822,.0507;.47,-.043,2.6299;1.0199,.7734,2.7649;2.5401,3.2127,-1.1021;1.7199,3.4084,-.6163;-.4231,.1664,2.9662;2.295,2.4303,-1.6167;-2.2133,.5698,3.1911;-2.6219,.6092,4.0603;.1549,2.7972,.3795;-.7843,2.9358,.6362;3.8628,1.5985,.8066;3.5579,.7425,.4732;3.5736,2.239,.1252;-.2924,-.1453,-3.9994;.246,-.7113,-3.4244;-.03,.7393,-3.7213;-2.7985,-1.0451,-2.9435;-2.0564,-.674,-3.4553;-2.471,-1.924,-2.6661;-3.292,-1.253,1.6315;-3.2649,-.7385,.7953;-2.6181,-1.9438,1.4777;-2.4982,2.5682,1.096;-2.4448,2.0294,1.9045;-2.7653,1.9313,.4075;-1.3909,-3.3452,-2.0127;-.5097,-2.9722,-2.1522;-1.443,-3.3724,-1.0397;1.394,-2.605,2.0303;1.1554,-1.758,2.456;1.975,-2.3314,1.3077;-1.0623,-2.6686,.7035;-.2782,-2.9292,1.2309;-.7626,-1.8267,.3115;1.8448,2.2515,2.6136;2.672,2.0493,2.1263;1.2678,2.6397,1.9285;-2.6281,.2895,-.5766;-2.8299,-.1124,-1.4567;.3273,-.1049,.894;-1.6608,.1859,-.4841; Optimization 14H2OBF3OH CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 5 5 5 6 6 7 8 8 8 8 9 10 10 10 11 12 14 14 16 16 17 18 18 18 21 21 21 24 24 24 26 27 27 28 29 30 30 32 33 33 35 36 36 36 39 39 42 42 45 45 2 3 4 5 22 7 47 48 14 27 16 9 12 37 47 42 11 13 20 16 14 15 31 17 44 30 19 20 43 22 23 25 25 26 46 33 28 29 45 39 31 32 45 34 35 39 37 38 40 40 41 43 44 46 48 1.4334 1.4214 1.4292 1.4416 1.9404 2.0253 0.9877 1.8451 1.0026 1.6373 0.9723 0.9935 0.9771 1.855 1.7428 1.6994 0.9733 0.968 1.8768 1.953 1.8488 0.9612 1.9595 0.9834 1.9138 1.8122 0.9679 0.9788 1.8337 0.97 0.9637 1.9202 0.9749 0.9781 1.7554 1.9009 0.9821 0.9773 1.8288 1.8829 0.9731 0.9752 1.919 0.967 0.9748 1.918 0.9775 0.9668 1.8816 0.9803 0.9758 0.9812 0.9763 0.9884 0.9773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 1 1 7 7 47 9 9 9 12 12 37 11 11 13 10 6 6 6 12 12 15 7 7 7 11 11 17 16 19 19 20 22 22 23 2 25 25 26 21 6 6 28 27 27 17 17 31 14 30 26 26 34 33 37 37 38 8 29 29 29 35 35 40 36 9 9 43 16 28 28 28 32 32 46 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 11 14 14 14 14 14 14 16 16 16 16 16 16 17 18 18 18 21 21 21 22 24 24 24 25 27 27 27 28 29 30 30 30 31 32 33 33 33 35 36 36 36 37 39 39 39 39 39 39 40 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 22 7 47 48 47 48 48 12 37 47 37 47 47 13 20 20 16 12 15 31 15 31 31 11 17 44 17 44 44 30 20 43 43 23 25 25 21 26 46 46 24 28 29 29 45 39 31 32 32 30 45 34 35 35 39 38 40 40 36 35 40 41 40 41 41 39 43 44 44 42 32 46 48 46 48 48 108.7838 106.0523 110.6279 109.0348 111.3711 110.8044 104.9418 103.1598 114.6113 130.1197 84.4169 82.0268 115.2675 106.4421 124.6081 102.1171 124.6149 105.9976 84.4976 102.3833 104.005 93.8858 150.1062 103.0794 106.8292 99.1091 122.0442 101.3668 120.8573 96.8839 102.9155 101.2229 148.6782 88.4232 110.8312 160.1973 104.2254 105.1187 98.5278 102.3236 100.4422 114.9018 159.1252 103.6537 104.8289 104.0761 162.3405 100.8895 108.2319 102.5487 160.5214 155.0354 105.7367 102.2583 103.8938 164.6901 154.3189 100.3577 109.487 101.7424 152.4162 103.1261 96.7389 105.3809 158.7578 110.5463 122.822 94.9864 123.3804 90.7143 101.5218 153.3387 105.9148 96.9775 103.3951 160.8125 94.0955 111.6111 102.3588 142.1822 96.4841 104.0747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 14 5 8 8 10 24 18 24 5 5 14 5 8 8 10 24 18 24 5 5 6 7 9 12 20 26 43 46 47 48 6 7 9 12 20 26 43 46 47 48 27 16 42 14 18 33 42 45 8 45 27 16 42 14 18 33 42 45 8 45 1 9 1 7 1 1 5 1 7 6 1 9 1 7 1 1 5 1 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.7691 168.4196 169.2224 165.7976 163.8088 164.6633 166.3044 179.7914 171.8642 184.7891 186.3899 172.2482 172.1931 188.9896 182.3145 187.6817 185.8111 171.2328 183.1006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 7 7 7 48 48 48 1 1 1 47 47 47 48 48 48 1 1 1 7 7 7 47 47 47 9 9 9 37 37 37 47 47 47 12 12 37 37 47 47 11 11 13 13 12 12 15 15 31 31 9 12 47 13 20 10 10 10 6 12 15 7 11 44 7 11 17 16 16 19 19 20 20 23 25 22 23 26 46 25 25 46 46 25 25 25 26 26 26 6 29 6 28 27 27 27 27 27 27 17 32 17 31 30 30 30 26 34 33 33 33 38 40 37 38 29 35 41 9 43 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 10 10 11 11 11 14 14 14 16 16 16 16 16 16 17 17 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 29 29 29 30 30 30 30 32 32 32 33 33 35 35 35 36 36 36 36 39 39 39 42 42 2 2 2 5 5 5 5 5 5 5 5 5 22 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 18 18 18 18 27 27 27 27 27 27 37 37 37 11 11 16 16 16 31 31 31 17 17 17 44 44 44 30 30 42 42 42 42 22 22 25 25 25 25 33 33 33 33 45 45 45 45 45 45 28 28 29 29 45 45 45 39 39 39 31 31 32 32 45 45 45 35 35 39 39 39 37 37 40 40 40 40 40 44 44 22 22 22 7 47 48 7 47 48 7 47 48 21 9 12 37 9 12 37 9 12 37 11 17 44 11 17 44 11 17 44 28 32 46 28 32 46 28 32 46 6 15 31 6 15 31 6 15 31 43 44 43 44 43 44 19 43 19 43 28 29 28 29 28 29 36 36 36 16 16 7 17 44 30 30 30 30 30 30 42 42 42 31 32 9 44 9 44 2 2 24 24 21 21 34 35 34 35 28 32 48 28 32 48 45 45 39 39 32 46 48 35 40 41 14 14 45 45 28 46 48 39 39 29 40 41 8 8 39 39 36 36 36 16 16 -143.8045 -26.654 93.5592 -142.4889 127.6713 -51.8735 96.3958 6.5559 -172.9889 -25.1604 -115.0003 65.4549 -53.7099 69.8753 -179.2666 -54.7144 -32.1261 78.732 -156.7158 -111.5172 -0.6591 123.8931 -0.9783 158.2594 -90.0753 111.7302 -89.0321 22.6332 -130.7954 28.4423 140.1076 135.1403 -129.9805 19.9783 -123.1536 -28.2744 121.6844 -42.1154 52.7638 -157.2774 158.38 -81.4253 57.4577 -35.5818 84.6128 -136.5041 52.8519 173.0465 -48.0704 -170.1141 -65.5603 23.8352 128.389 -62.1459 42.408 93.6872 -11.8795 -9.0514 -114.6181 -87.7252 18.0122 140.9769 -113.2857 14.6684 120.4058 -110.9642 95.6339 -10.0264 40.3918 -56.8623 -20.2117 -149.3709 80.904 -42.3593 63.0676 -158.2952 18.7197 146.5543 -88.7917 0.6486 -96.0576 109.2695 58.8532 -49.5992 13.2177 -84.732 118.8404 20.8907 65.9223 -52.6662 18.123 -90.8321 -45.9929 62.8648 20.8492 125.1552 -85.2618 19.0442 -150.5833 67.0817 -45.2133 -43.9762 173.6888 61.3938 52.2286 -59.4388 -79.4676 26.6189 -79.9932 128.3361 17.5683 -82.3463 117.4434 10.2941 -77.3436 29.9301 59.413 -50.4428 72.2854 -153.7302 -30.6646 -70.6244 34.9417 107.8403 -92.0809 12.2448 59.1029 -48.4628 48.3439 -57.3009 -91.3525 110.9604 12.3595 -39.057 69.1907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00030 0.00044 0.00050 0.00060 0.00069 0.00080 0.00088 0.00093 0.00100 0.00104 0.00117 0.00136 0.00193 0.00228 0.00263 0.00279 0.00290 0.00307 0.00341 0.00351 0.00403 0.00448 0.00458 0.00489 0.00519 0.00549 0.00565 0.00632 0.00656 0.00663 0.00704 0.00742 0.00791 0.00808 0.00865 0.00886 0.00900 0.00937 0.00985 0.01035 0.01038 0.01070 0.01081 0.01109 0.01151 0.01163 0.01205 0.01249 0.01251 0.01285 0.01348 0.01353 0.01400 0.01446 0.01482 0.01559 0.01572 0.01604 0.01645 0.01783 0.01794 0.01812 0.01929 0.01945 0.01983 0.02023 0.02080 0.02130 0.02146 0.02240 0.02295 0.02392 0.02493 0.02541 0.02615 0.02788 0.02953 0.03225 0.03298 0.03505 0.03717 0.03891 0.03972 0.04216 0.04440 0.04690 0.04718 0.04912 0.05118 0.05357 0.05560 0.06724 0.07019 0.07635 0.07702 0.08225 0.08397 0.09097 0.09409 0.12454 0.13145 0.14983 0.16671 0.21869 0.23437 0.24095 0.30397 0.34845 0.36213 0.37628 0.38287 0.39088 0.39536 0.40775 0.41966 0.42687 0.43665 0.44744 0.45023 0.46049 0.46135 0.46858 0.47075 0.47554 0.47561 0.48099 0.48686 0.48973 0.49190 0.49991 0.50615 0.51246 0.51913 0.52036 0.52245 0.53607 0.54222 Angle between quadratic step and forces= 74.77 degrees. 1 2 3 0.00139454 0.00001000 0.00000000 0.00001652 0.00000285 0.00000285 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.70873 2.68608 2.70079 2.72414 3.66681 3.82734 1.86650 3.48682 1.89467 3.09411 1.83746 1.87745 1.84646 3.50544 3.29347 3.21149 1.83918 1.82929 3.54672 3.69057 3.49364 1.81648 3.70287 1.85844 3.61654 3.42463 1.82911 1.84975 3.46520 1.83302 1.82110 3.62873 1.84230 1.84836 3.31726 3.59212 1.85596 1.84676 3.45586 3.55816 1.83888 1.84277 3.62637 1.82736 1.84204 3.62457 1.84729 1.82691 3.55574 1.85246 1.84404 1.85426 1.84487 1.86786 1.84683 1.89864 1.85096 1.93082 1.90302 1.94379 1.93390 1.83158 1.80048 2.00035 2.27102 1.47335 1.43164 2.01180 1.85777 2.17482 1.78228 2.17494 1.85001 1.47476 1.78693 1.81523 1.63862 2.61985 1.79907 1.86452 1.72978 2.13007 1.76918 2.10936 1.69094 1.79621 1.76667 2.59492 1.54328 1.93437 2.79597 1.81908 1.83467 1.71963 1.78588 1.75305 2.00541 2.77726 1.80910 1.82961 1.81647 2.83338 1.76085 1.88900 1.78981 2.80163 2.70588 1.84545 1.78474 1.81329 2.87438 2.69337 1.75157 1.91091 1.77574 2.66016 1.79989 1.68841 1.83924 2.77085 1.92940 2.14365 1.65783 2.15339 1.58326 1.77189 2.67626 1.84856 1.69258 1.80459 2.80671 1.64228 1.94798 1.78650 2.48155 1.68396 1.81645 2.98623 2.87576 2.93948 2.95349 2.89371 2.85900 2.87392 2.90256 3.13795 2.99960 3.22518 3.25312 3.00630 3.00534 3.29849 3.18199 3.27566 3.24302 2.98858 3.19571 -2.50986 -0.46520 1.63292 -2.48690 2.22828 -0.90536 1.68242 0.11442 -3.01923 -0.43913 -2.00713 1.14240 -0.93741 1.21955 -3.12879 -0.95495 -0.56071 1.37413 -2.73521 -1.94634 -0.01150 2.16234 -0.01708 2.76215 -1.57211 1.95006 -1.55390 0.39502 -2.28281 0.49641 2.44534 2.35864 -2.26859 0.34869 -2.14944 -0.49348 2.12379 -0.73505 0.92090 -2.74501 2.76425 -1.42114 1.00283 -0.62102 1.47677 -2.38245 0.92244 3.02023 -0.83899 -2.96905 -1.14424 0.41600 2.24081 -1.08465 0.74016 1.63515 -0.20734 -0.15798 -2.00046 -1.53109 0.31437 2.46051 -1.97721 0.25601 2.10148 -1.93669 1.66913 -0.17499 0.70497 -0.99243 -0.35276 -2.60701 1.41204 -0.73931 1.10074 -2.76277 0.32672 2.55785 -1.54971 0.01132 -1.67652 1.90711 1.02718 -0.86567 0.23069 -1.47885 2.07416 0.36461 1.15056 -0.91920 0.31631 -1.58532 -0.80273 1.09720 0.36389 2.18437 -1.48810 0.33238 -2.62817 1.17080 -0.78912 -0.76753 3.03144 1.07152 0.91156 -1.03740 -1.38697 0.46459 -1.39614 2.23989 0.30663 -1.43721 2.04977 0.17967 -1.34990 0.52238 1.03695 -0.88039 1.26162 -2.68310 -0.53520 -1.23263 0.60985 1.88217 -1.60711 0.21371 1.03154 -0.84583 0.84376 -1.00009 -1.59440 1.93662 0.21571 -0.68167 1.20760 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00018 0.00036 -0.00029 0.00247 0.00612 0.00009 -0.00021 0.00004 -0.00033 -0.00017 0.00002 0.00004 0.00019 -0.00089 -0.00037 -0.00004 -0.00001 0.00065 0.00090 -0.00121 -0.00001 -0.00037 0.00010 0.00132 -0.00138 0.00003 -0.00005 -0.00058 -0.00006 0.00006 0.00062 -0.00001 0.00001 0.00020 -0.00022 -0.00001 -0.00004 0.00025 0.00044 -0.00002 0.00003 -0.00093 -0.00002 0.00002 -0.00062 -0.00002 -0.00002 0.00242 -0.00013 0.00013 0.00005 -0.00006 -0.00001 0.00000 -0.00002 0.00015 0.00009 -0.00031 0.00007 0.00001 0.00134 -0.00330 0.00013 0.00089 -0.00115 -0.00018 -0.00098 0.00020 -0.00064 0.00078 -0.00006 0.00043 -0.00003 -0.00007 0.00031 -0.00019 -0.00088 -0.00039 0.00005 0.00023 -0.00019 -0.00127 0.00146 -0.00024 0.00001 0.00055 0.00217 -0.00060 -0.00207 0.00099 -0.00006 -0.00092 0.00019 -0.00042 0.00007 -0.00074 -0.00494 -0.00008 0.00012 -0.00033 0.00001 0.00040 0.00025 0.00021 -0.00065 0.00035 0.00143 0.00044 0.00006 -0.00054 0.00034 0.00120 -0.00018 0.00001 0.00085 -0.00006 0.00065 -0.00008 0.00023 0.00100 -0.00100 0.00040 0.00008 -0.00042 -0.00007 -0.00201 0.00012 -0.00048 0.00002 0.00037 0.00003 0.00041 -0.00077 0.00010 0.00010 -0.00030 0.00020 -0.00193 0.00002 0.00035 -0.00042 0.00024 0.00036 -0.00085 0.00170 0.00042 0.00016 0.00171 0.00017 -0.00003 0.00048 0.00032 0.00004 -0.00019 0.00023 -0.00037 0.00006 -0.00022 -0.00007 0.00032 0.00310 -0.00249 0.00023 0.00301 -0.00258 0.00057 0.00335 -0.00224 0.01399 -0.00318 -0.00233 -0.00248 0.00067 0.00152 0.00137 0.00079 0.00164 0.00149 -0.00099 0.00203 -0.00033 -0.00107 0.00195 -0.00041 -0.00157 0.00145 -0.00091 0.00315 0.00313 0.00297 -0.00150 -0.00152 -0.00169 -0.00274 -0.00276 -0.00292 0.00029 -0.00022 0.00038 -0.00129 -0.00180 -0.00120 -0.00088 -0.00140 -0.00079 -0.00084 -0.00094 0.00053 0.00044 -0.00004 -0.00013 -0.00051 0.00047 -0.00040 0.00058 0.00010 0.00056 0.00056 0.00101 -0.00120 -0.00075 -0.00211 -0.00071 -0.00120 -0.00181 -0.00167 0.00100 -0.00173 0.00148 -0.00093 -0.00156 -0.00184 -0.00225 0.00056 -0.00213 -0.00015 0.00022 -0.00058 0.00365 0.00296 0.00048 0.00092 0.00035 0.00079 -0.01447 -0.01356 0.00611 0.00682 -0.00003 -0.00038 -0.00062 -0.00016 -0.00070 -0.00025 -0.00005 -0.00258 -0.00113 -0.00029 -0.00282 -0.00137 0.00069 0.00023 -0.00052 0.00009 0.00036 -0.00018 0.00039 0.00173 0.00143 0.00153 0.00119 0.00219 -0.00002 -0.00174 0.00052 0.00159 0.00128 -0.00009 0.00118 -0.00109 -0.00104 -0.00140 0.00136 0.00128 -0.00031 -0.00044 -0.00056 -0.00103 -0.00048 -0.00095 -0.00096 -0.00027 0.00018 0.00036 -0.00029 0.00246 0.00612 0.00009 -0.00021 0.00004 -0.00033 -0.00017 0.00002 0.00004 0.00019 -0.00089 -0.00037 -0.00004 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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:.254,-1.4994,.6276;-.9561,-2.1622,1.0159;1.1421,-1.481,1.7373;.8246,-2.2961,-.4128;-.0259,-.1661,.1565;-.9782,3.6177,-.1736;1.2826,.0671,-1.3718;1.2843,1.9558,1.2528;2.217,1.851,.927;3.3398,-2.0419,-1.6807;3.062,-1.1889,-2.0581;.9082,2.72,.7739;2.5017,-2.4153,-1.3724;-.0212,3.867,-.3389;.0368,4.8224,-.2499;1.9586,.4204,-1.9749;1.4777,1.1348,-2.4498;3.9928,-1.2221,.9461;3.1348,-1.416,1.35;3.9273,-1.6042,.0473;-1.7628,-3.3137,-1.4834;-1.5163,-3.1451,-.5605;-.9378,-3.1428,-1.9512;-3.6809,-1.19,-1.6111;-3.1228,-1.9805,-1.7293;-3.8827,-1.1909,-.654;-2.4638,2.9511,-.0023;-2.4408,2.2639,-.7036;-2.4672,2.4183,.817;.2197,2.3827,-2.8296;.2283,3.0029,-2.0798;-.6095,1.8835,-2.7111;-3.7466,-1.3017,1.2388;-2.9521,-1.8463,1.3243;-3.4402,-.447,1.5933;.1541,.7678,3.5085;.6587,1.3201,2.8794;.4617,-.1271,3.3107;-2.1008,.8985,1.8663;-1.5134,.9234,2.6508;-1.523,.4751,1.2036;3.6395,1.4116,.1076;3.9178,.5532,.493;3.217,1.1552,-.7343;-1.8751,.8453,-1.7096;-2.5865,.1673,-1.8153;.505,.5439,.5919;-1.2242,.4169,-1.1197; 0.2376408 0.2024659 0.1715313 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= 5.30D-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= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39316283277 -1471.39316283 1 1.466802477681e+03 -7.769020903331e+03 2.699160284055e+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= 800000000 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 76.71% 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= 7.44D+01 1.19D+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= 5.33D+00 2.20D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.03D-02 2.62D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.68D-04 1.28D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.47D-07 3.75D-05. 99 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.74D-10 1.36D-06. 7 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.77D-13 5.99D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.38D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 829 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.645 0.014 150.560 0.132 0.878 143.374 179.655 0.268 179.149 -0.876 0.468 176.942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28316S Tue Nov 5 19:46:14 2024 -24.56153 -24.56034 -24.55737 -19.05587 -19.04394 -19.03920 -19.03361 -19.03246 -19.03209 -19.03138 -19.03081 -19.02876 -19.02791 -19.02738 -19.02638 -19.02177 -19.01773 -19.01719 -6.77236 -1.11358 -1.07244 -1.06806 -0.94877 -0.93848 -0.93518 -0.93221 -0.92832 -0.92437 -0.92024 -0.91977 -0.91814 -0.91466 -0.91198 -0.90854 -0.90645 -0.89956 -0.89684 -0.49521 -0.47112 -0.45432 -0.45204 -0.44848 -0.44707 -0.44577 -0.44386 -0.43838 -0.43573 -0.43363 -0.43181 -0.43072 -0.42698 -0.42654 -0.42559 -0.41399 -0.41060 -0.36289 -0.35638 -0.34664 -0.34062 -0.33659 -0.33178 -0.32672 -0.32179 -0.32027 -0.31551 -0.31303 -0.30837 -0.30574 -0.30201 -0.29799 -0.29620 -0.28681 -0.28652 -0.28182 -0.28011 -0.26690 -0.25267 -0.24149 -0.24044 -0.23749 -0.23639 -0.23233 -0.23134 -0.22718 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0.67324 0.67889 0.68848 0.69100 0.69621 0.70601 0.71313 0.71454 0.72447 0.72751 0.73560 0.73802 0.74643 0.75287 0.75540 0.76090 0.76893 0.77468 0.78876 0.78968 0.80634 0.83763 0.84054 0.86119 0.96828 1.02551 1.03678 1.04054 1.04938 1.05954 1.06639 1.07339 1.08117 1.09009 1.09625 1.09940 1.10030 1.10540 1.10908 1.11364 1.11575 1.12021 1.12491 1.12805 1.13251 1.13491 1.14355 1.14580 1.15731 1.15874 1.15916 1.16379 1.17227 1.17455 1.17927 1.18455 1.19238 1.19702 1.20012 1.21200 1.21813 1.22078 1.22852 1.24246 1.24457 1.24706 1.26585 1.27132 1.28406 1.29358 1.31459 1.33541 1.34498 1.34616 1.36173 1.36505 1.37366 1.38645 1.39136 1.39408 1.40089 1.40868 1.42028 1.42115 1.42708 1.43252 1.43514 1.44364 1.44901 1.45967 1.46555 1.46888 1.47457 1.47499 1.48702 1.49115 1.49563 1.49927 1.50834 1.51099 1.52097 1.52469 1.53098 1.54217 1.54488 1.55290 1.55488 1.55944 1.57264 1.57947 1.58700 1.58990 1.59238 1.60033 1.61293 1.61823 1.62764 1.63695 1.64292 1.64967 1.65896 1.66086 1.67779 1.68052 1.68542 1.69205 1.70526 1.71480 1.72610 1.73144 1.73664 1.74481 1.76316 1.77074 1.78192 1.79389 1.79509 1.80108 1.81010 1.82194 1.82393 1.83090 1.84547 1.85187 1.87168 1.87467 1.88150 1.89160 1.90238 1.91403 1.91971 1.92452 1.94684 1.95456 1.96946 1.97948 2.04834 2.11399 2.12019 2.15464 2.19783 2.21742 2.22554 2.24916 2.27078 2.28353 2.29755 2.30224 2.30937 2.32433 2.33698 2.34255 2.34767 2.35367 2.35941 2.36470 2.39246 2.39444 2.40437 2.41122 2.42127 2.42692 2.44775 2.45451 2.46366 2.48704 2.51185 2.52153 2.53040 2.53104 2.55830 2.57653 2.61221 2.64545 2.66541 2.68812 2.71182 2.71471 2.75120 2.76265 2.77010 2.78009 2.78649 2.79384 2.80830 2.81679 2.82401 2.82953 2.84139 2.84589 2.85299 2.87229 2.88764 2.90467 2.92991 2.94368 2.95134 2.96427 2.98257 3.01920 3.06984 3.12490 3.14560 3.17653 3.18379 3.18937 3.19471 3.19778 3.19873 3.20625 3.20843 3.21225 3.21513 3.21781 3.22243 3.22761 3.23213 3.23767 3.24204 3.24738 3.24966 3.25256 3.25768 3.26175 3.26333 3.26964 3.27425 3.27895 3.28284 3.28986 3.31937 3.33388 3.39851 3.41176 3.43664 3.44009 3.44214 3.44493 3.45374 3.45402 3.45595 3.45940 3.47202 3.48036 3.48733 3.49787 3.67636 3.74212 3.77101 3.78388 3.78959 3.79301 3.80677 3.81689 3.81935 3.82593 3.83764 3.84698 3.85973 3.87933 3.88327 3.88975 3.90696 3.91688 3.92522 3.93291 3.94311 3.98729 3.99121 3.99865 4.00089 4.01057 4.01276 4.01499 4.01923 4.02140 4.02516 4.03455 4.04071 4.04387 4.05472 4.06586 4.09840 4.11733 4.13515 4.19366 4.30724 4.31278 4.49203 4.75469 4.77074 5.10105 5.10633 5.11205 5.12292 5.12943 5.13651 5.13873 5.14837 5.15106 5.16087 5.17480 5.19687 5.21252 5.24397 5.36090 5.44730 5.47203 5.47994 5.48733 5.50660 5.50871 5.52227 5.53258 5.54122 5.55149 5.56361 5.57854 5.61148 5.62295 5.63308 5.69121 5.71353 5.73776 5.74611 5.75296 5.75469 5.77273 5.77880 5.78204 5.79540 5.79870 5.80518 5.83397 5.85487 5.89929 6.47758 6.50017 6.52409 6.53929 6.58657 6.61012 6.65329 6.74457 6.79555 14.70775 49.97896 49.99206 49.99917 50.00706 50.00788 50.00992 50.01799 50.02113 50.03359 50.04284 50.04453 50.05112 50.06517 50.07901 50.09588 66.93143 66.95396 66.97401 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 1.349435 -0.472936 -0.513384 -0.534254 -1.304759 0.401124 0.311103 -0.848398 0.434605 -0.586179 0.321345 0.383868 0.275018 -0.758838 0.296943 -0.786774 0.447096 -0.654901 0.287731 0.352097 -0.555306 0.273519 0.266478 -0.698607 0.353945 0.349377 -0.645417 0.347748 0.330238 -0.634573 0.325418 0.325242 -0.595990 0.268980 0.326057 -0.588938 0.340467 0.265892 -0.765328 0.383137 0.370635 -0.679094 0.363203 0.327282 -0.860106 0.461691 0.581309 0.362798 -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 1.349435 -0.472936 -0.513384 -0.534254 -0.723450 -0.029926 0.010184 -0.060771 -0.028574 -0.015074 -0.015309 0.004716 0.032569 0.016087 -0.000954 0.017421 -0.011555 0.011392 -0.035616 -1.00000 -1.28484105e-01 9.43239745e-01 2.23541376e-01 1.54645028e+02 1.42917446e-02 1.50560322e+02 1.31643621e-01 8.78488693e-01 1.43373696e+02 -4.1803 -0.0007 -0.0006 -0.0004 1.5802 3.2347 33.5932 40.6421 49.6020 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 33.5874 40.6408 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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=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF8/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 CONF8 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 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2.550918 5.930228 5.453046 5.521587 3.454273 3.391306 2.590135 1.881619 2.219856 2.332398 0.980280 0.000000 2.718209 2.704093 3.348736 3.975391 1.936294 3.474094 3.830244 3.174242 3.994622 6.188854 5.867701 3.336939 5.584696 4.017463 4.841949 4.714588 4.773588 5.776774 5.029254 5.947024 4.651065 4.027214 4.835756 3.918065 4.146280 3.434296 2.910254 2.771209 2.194755 4.789884 4.498615 4.259438 2.846476 2.728739 2.162817 2.865472 2.877884 2.956583 0.975825 1.515031 0.000000 4.495083 5.892115 4.154444 4.684190 3.990762 5.125267 3.090565 2.674846 1.699447 3.900522 3.433117 3.100868 4.257975 4.430486 4.973996 2.853913 3.360086 2.786396 3.129451 3.030053 7.351496 6.913205 6.777368 7.956757 7.785205 7.996031 6.295404 6.193131 6.229651 4.611406 4.353466 5.120727 7.949547 7.452779 7.468882 4.912112 4.071369 4.767174 6.025542 5.767005 5.360026 0.000000 4.201730 5.603765 3.659274 4.301984 4.022798 5.814248 3.264715 3.078982 2.182990 3.434126 3.205523 3.719014 3.781159 5.214326 5.817203 3.153828 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3.736301 4.664178 3.295664 3.095957 5.845578 5.334815 5.655529 3.786792 3.617506 3.666763 2.976389 3.118352 3.141599 3.034291 2.250453 3.049774 2.978775 3.117501 2.249715 3.857232 3.752506 3.607985 4.841796 4.511488 4.771389 3.149059 3.815288 2.343157 5.113817 5.390680 4.518598 0.977298 1.549819 2.436382 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:.254,-1.4994,.6276;-.9561,-2.1622,1.0159;1.1421,-1.481,1.7373;.8246,-2.2961,-.4128;-.0259,-.1661,.1565;-.9782,3.6177,-.1736;1.2826,.0671,-1.3718;1.2843,1.9558,1.2528;2.217,1.851,.927;3.3398,-2.0419,-1.6807;3.062,-1.1889,-2.0581;.9082,2.72,.7739;2.5017,-2.4153,-1.3724;-.0212,3.867,-.3389;.0368,4.8224,-.2499;1.9586,.4204,-1.9749;1.4777,1.1348,-2.4498;3.9928,-1.2221,.9461;3.1348,-1.416,1.35;3.9273,-1.6042,.0473;-1.7628,-3.3137,-1.4834;-1.5163,-3.1451,-.5605;-.9378,-3.1428,-1.9512;-3.6809,-1.19,-1.6111;-3.1228,-1.9805,-1.7293;-3.8827,-1.1909,-.654;-2.4638,2.9511,-.0023;-2.4408,2.2639,-.7036;-2.4672,2.4183,.817;.2197,2.3827,-2.8296;.2283,3.0029,-2.0798;-.6095,1.8835,-2.7111;-3.7466,-1.3017,1.2388;-2.9521,-1.8463,1.3243;-3.4402,-.447,1.5933;.1541,.7678,3.5085;.6587,1.3201,2.8794;.4617,-.1271,3.3107;-2.1008,.8985,1.8663;-1.5134,.9234,2.6508;-1.523,.4751,1.2036;3.6395,1.4116,.1076;3.9178,.5532,.493;3.217,1.1552,-.7343;-1.8751,.8453,-1.7096;-2.5865,.1673,-1.8153;.505,.5439,.5919;-1.2242,.4169,-1.1197; 0.2376408 0.2024659 0.1715313 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= 5.30D-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= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39316283276 -1471.39316283 1 1.466802463738e+03 -7.769020897106e+03 2.699160291773e+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. PT180S Tue Nov 5 19:46:37 2024 -24.56153 -24.56034 -24.55737 -19.05587 -19.04394 -19.03920 -19.03361 -19.03246 -19.03209 -19.03138 -19.03081 -19.02876 -19.02791 -19.02738 -19.02638 -19.02177 -19.01773 -19.01719 -6.77236 -1.11358 -1.07244 -1.06806 -0.94877 -0.93848 -0.93518 -0.93221 -0.92832 -0.92437 -0.92024 -0.91977 -0.91814 -0.91466 -0.91198 -0.90854 -0.90645 -0.89956 -0.89684 -0.49521 -0.47112 -0.45432 -0.45204 -0.44848 -0.44707 -0.44577 -0.44386 -0.43838 -0.43573 -0.43363 -0.43181 -0.43072 -0.42698 -0.42654 -0.42559 -0.41399 -0.41060 -0.36289 -0.35638 -0.34664 -0.34062 -0.33659 -0.33178 -0.32672 -0.32179 -0.32027 -0.31551 -0.31303 -0.30837 -0.30574 -0.30201 -0.29799 -0.29620 -0.28681 -0.28652 -0.28182 -0.28011 -0.26690 -0.25267 -0.24149 -0.24044 -0.23749 -0.23639 -0.23233 -0.23134 -0.22718 -0.22692 -0.22439 -0.22433 -0.22115 -0.21781 -0.21196 -0.21128 0.07577 0.09370 0.10470 0.10839 0.12577 0.14666 0.14830 0.15470 0.16015 0.16836 0.18605 0.18790 0.19126 0.19483 0.19850 0.20133 0.20406 0.21396 0.22445 0.22914 0.23178 0.23318 0.23432 0.23982 0.24110 0.24399 0.24751 0.24808 0.25225 0.26013 0.26426 0.26732 0.27227 0.27526 0.28227 0.28386 0.28662 0.28948 0.29284 0.29649 0.29768 0.30067 0.30208 0.30493 0.30674 0.30964 0.31598 0.31947 0.32162 0.32445 0.32740 0.32851 0.33240 0.33423 0.33619 0.33963 0.34212 0.34496 0.34983 0.35144 0.35237 0.35435 0.35669 0.35810 0.36307 0.36446 0.36664 0.37094 0.37158 0.37369 0.38098 0.38600 0.39151 0.39880 0.40313 0.40799 0.41152 0.42407 0.42745 0.43926 0.44469 0.45120 0.45777 0.46355 0.46637 0.47546 0.47820 0.48925 0.50085 0.50905 0.51923 0.52407 0.52860 0.54646 0.55864 0.56007 0.58172 0.58297 0.58662 0.59339 0.59953 0.60230 0.60826 0.61278 0.61571 0.62378 0.62658 0.62764 0.63289 0.63683 0.63965 0.64673 0.65299 0.65448 0.66016 0.66222 0.66619 0.67324 0.67889 0.68848 0.69100 0.69621 0.70601 0.71313 0.71454 0.72447 0.72751 0.73560 0.73802 0.74643 0.75287 0.75540 0.76090 0.76893 0.77468 0.78876 0.78968 0.80634 0.83763 0.84054 0.86119 0.96828 1.02551 1.03678 1.04054 1.04938 1.05954 1.06639 1.07339 1.08117 1.09009 1.09625 1.09940 1.10030 1.10540 1.10908 1.11364 1.11575 1.12021 1.12491 1.12805 1.13251 1.13491 1.14355 1.14580 1.15731 1.15874 1.15916 1.16379 1.17227 1.17455 1.17927 1.18455 1.19238 1.19702 1.20012 1.21200 1.21813 1.22078 1.22852 1.24246 1.24457 1.24706 1.26585 1.27132 1.28406 1.29358 1.31459 1.33541 1.34498 1.34616 1.36173 1.36505 1.37366 1.38645 1.39136 1.39408 1.40089 1.40868 1.42028 1.42115 1.42708 1.43252 1.43514 1.44364 1.44901 1.45967 1.46555 1.46888 1.47457 1.47499 1.48702 1.49115 1.49563 1.49927 1.50834 1.51099 1.52097 1.52469 1.53098 1.54217 1.54488 1.55290 1.55488 1.55944 1.57264 1.57947 1.58700 1.58990 1.59238 1.60033 1.61293 1.61823 1.62764 1.63695 1.64292 1.64967 1.65896 1.66086 1.67779 1.68052 1.68542 1.69205 1.70526 1.71480 1.72610 1.73144 1.73664 1.74481 1.76316 1.77074 1.78192 1.79389 1.79509 1.80108 1.81010 1.82194 1.82393 1.83090 1.84547 1.85187 1.87168 1.87467 1.88150 1.89160 1.90238 1.91403 1.91971 1.92452 1.94684 1.95456 1.96946 1.97948 2.04834 2.11399 2.12019 2.15464 2.19783 2.21742 2.22554 2.24916 2.27078 2.28353 2.29755 2.30224 2.30937 2.32433 2.33698 2.34255 2.34767 2.35367 2.35941 2.36470 2.39246 2.39444 2.40437 2.41122 2.42127 2.42692 2.44775 2.45451 2.46366 2.48704 2.51185 2.52153 2.53040 2.53104 2.55830 2.57653 2.61221 2.64545 2.66541 2.68812 2.71182 2.71471 2.75120 2.76265 2.77010 2.78009 2.78649 2.79384 2.80830 2.81679 2.82401 2.82953 2.84139 2.84589 2.85299 2.87229 2.88764 2.90467 2.92991 2.94368 2.95134 2.96427 2.98257 3.01920 3.06984 3.12490 3.14560 3.17653 3.18379 3.18937 3.19471 3.19778 3.19873 3.20625 3.20843 3.21225 3.21513 3.21781 3.22243 3.22761 3.23213 3.23767 3.24204 3.24738 3.24966 3.25256 3.25768 3.26175 3.26333 3.26964 3.27425 3.27895 3.28284 3.28986 3.31937 3.33388 3.39851 3.41176 3.43664 3.44009 3.44214 3.44493 3.45374 3.45402 3.45595 3.45940 3.47202 3.48036 3.48733 3.49787 3.67636 3.74212 3.77101 3.78388 3.78959 3.79301 3.80677 3.81689 3.81935 3.82593 3.83764 3.84698 3.85973 3.87933 3.88327 3.88975 3.90696 3.91688 3.92522 3.93291 3.94311 3.98729 3.99121 3.99864 4.00089 4.01057 4.01276 4.01499 4.01923 4.02140 4.02516 4.03455 4.04071 4.04387 4.05472 4.06586 4.09840 4.11733 4.13515 4.19366 4.30724 4.31278 4.49203 4.75469 4.77074 5.10105 5.10633 5.11205 5.12292 5.12943 5.13651 5.13873 5.14837 5.15106 5.16087 5.17480 5.19688 5.21252 5.24397 5.36090 5.44730 5.47203 5.47994 5.48733 5.50660 5.50871 5.52227 5.53258 5.54122 5.55149 5.56361 5.57854 5.61149 5.62295 5.63308 5.69121 5.71353 5.73776 5.74611 5.75296 5.75469 5.77273 5.77880 5.78204 5.79540 5.79870 5.80518 5.83397 5.85487 5.89929 6.47759 6.50017 6.52409 6.53929 6.58657 6.61012 6.65329 6.74457 6.79555 14.70775 49.97896 49.99206 49.99917 50.00706 50.00788 50.00992 50.01799 50.02113 50.03359 50.04284 50.04453 50.05112 50.06517 50.07901 50.09588 66.93143 66.95396 66.97401 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 1.349434 -0.472936 -0.513384 -0.534254 -1.304759 0.401124 0.311103 -0.848397 0.434604 -0.586179 0.321345 0.383867 0.275018 -0.758839 0.296943 -0.786773 0.447096 -0.654901 0.287731 0.352097 -0.555306 0.273519 0.266478 -0.698606 0.353945 0.349377 -0.645417 0.347748 0.330238 -0.634573 0.325418 0.325242 -0.595990 0.268980 0.326057 -0.588938 0.340467 0.265892 -0.765328 0.383137 0.370635 -0.679094 0.363203 0.327283 -0.860105 0.461691 0.581309 0.362798 -1.00000 -0.3266 2.3975 0.5682 2.4854 -195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955 -30.6725 22.0248 8.6477 -0.7176 -3.1454 0.5955 -17.8234 77.7924 -5.5214 14.8170 38.4854 15.4801 1.2706 -29.4724 26.5375 -0.5513 -5248.4412 -2800.3843 -2394.5146 -29.0338 -79.1737 19.9635 -32.5354 8.6353 14.0984 -1479.7550 -1175.0320 -955.3711 -56.6986 -12.0340 -11.6836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3931628 RMSD=2.266e-09 Dipole=-0.4674918,-0.1811534,0.8395325 Quadrupole=-6.8029667,-2.1783356,8.9813023,-11.9542444,-13.1128216,-6.3251561 PG=C01 [X(B1F3H29O15)] 0 1.2227938823 -0.4450456453 -0.9286264834 0 0.9047041423 -1.5394559891 -1.7979437637 0 2.3809039822 -0.7802316521 -0.1757337756 0 1.5250802835 0.6616855203 -1.7809050747 0 0.1073147519 -0.1390436326 -0.0683082347 0 -2.6760190987 -0.1621683567 2.6858089059 0 0.1576373869 1.8821751777 0.050655862 0 0.4700454709 -0.042997889 2.6298565203 0 1.0199018459 0.7733737737 2.7649194739 0 2.5401467632 3.2126870522 -1.1020954258 0 1.7198537982 3.4084155306 -0.6162675059 0 -0.4231283401 0.1663657977 2.966219454 0 2.2949831103 2.4302920346 -1.6166980657 0 -2.2132598078 0.5697658682 3.1911504486 0 -2.6218644351 0.6092265029 4.0603245119 0 0.1549192426 2.7972264425 0.3794697775 0 -0.7842645531 2.9357597018 0.6361966258 0 3.8627686875 1.5984910579 0.8066476266 0 3.5578706502 0.7425122998 0.473154063 0 3.5736133884 2.2389659086 0.1252373417 0 -0.2923846132 -0.1452915868 -3.9994271224 0 0.2459985464 -0.7113252434 -3.4244202659 0 -0.0299985025 0.7392914025 -3.7212931368 0 -2.7985347794 -1.0451380344 -2.9435323 0 -2.0563987624 -0.6739805262 -3.455308516 0 -2.4709841449 -1.924035722 -2.6661275358 0 -3.2920091599 -1.2529531414 1.6314849083 0 -3.264861816 -0.7385441858 0.7952877624 0 -2.6181494195 -1.9438318518 1.4777339117 0 -2.4982317861 2.568171643 1.0959731115 0 -2.4448342893 2.029409535 1.9045470893 0 -2.7652569107 1.9313192079 0.4074659909 0 -1.3908884906 -3.3452037247 -2.0126910779 0 -0.5097082999 -2.9722016438 -2.1522255937 0 -1.4430075653 -3.3723789301 -1.0397006527 0 1.3940059346 -2.6049837762 2.0303313469 0 1.1553520859 -1.7579815746 2.4560360777 0 1.9749936976 -2.3314483447 1.3076558734 0 -1.0623377853 -2.6685898646 0.7034714771 0 -0.2782051089 -2.9291810321 1.2308963563 0 -0.7625799381 -1.8267235229 0.3115014379 0 1.8447509316 2.2514999926 2.6136302707 0 2.6720443879 2.0493058278 2.1262738266 0 1.2677515727 2.6397122154 1.9284630117 0 -2.6281400617 0.2895474079 -0.5765654512 0 -2.8298969244 -0.1124216779 -1.4567414017 0 0.3272806673 -0.1048694063 0.8939888545 0 -1.6607633791 0.1859106443 -0.4840837478 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=checkguess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2228,-.445,-.9286;.9047,-1.5395,-1.7979;2.3809,-.7802,-.1757;1.5251,.6617,-1.7809;.1073,-.139,-.0683;-2.676,-.1622,2.6858;.1576,1.8822,.0507;.47,-.043,2.6299;1.0199,.7734,2.7649;2.5401,3.2127,-1.1021;1.7199,3.4084,-.6163;-.4231,.1664,2.9662;2.295,2.4303,-1.6167;-2.2133,.5698,3.1911;-2.6219,.6092,4.0603;.1549,2.7972,.3795;-.7843,2.9358,.6362;3.8628,1.5985,.8066;3.5579,.7425,.4732;3.5736,2.239,.1252;-.2924,-.1453,-3.9994;.246,-.7113,-3.4244;-.03,.7393,-3.7213;-2.7985,-1.0451,-2.9435;-2.0564,-.674,-3.4553;-2.471,-1.924,-2.6661;-3.292,-1.253,1.6315;-3.2649,-.7385,.7953;-2.6181,-1.9438,1.4777;-2.4982,2.5682,1.096;-2.4448,2.0294,1.9045;-2.7653,1.9313,.4075;-1.3909,-3.3452,-2.0127;-.5097,-2.9722,-2.1522;-1.443,-3.3724,-1.0397;1.394,-2.605,2.0303;1.1554,-1.758,2.456;1.975,-2.3314,1.3077;-1.0623,-2.6686,.7035;-.2782,-2.9292,1.2309;-.7626,-1.8267,.3115;1.8448,2.2515,2.6136;2.672,2.0493,2.1263;1.2678,2.6397,1.9285;-2.6281,.2895,-.5766;-2.8299,-.1124,-1.4567;.3273,-.1049,.894;-1.6608,.1859,-.4841; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF8/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 CONF8 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 2131.7258418722 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) -0.0608631106 0.000000 1.433397 0.000000 1.421413 2.321024 0.000000 1.429199 2.286959 2.321235 0.000000 1.441554 2.364027 2.364714 2.363094 0.000000 5.323993 5.901062 5.843193 6.187043 3.915692 0.000000 2.740348 3.960175 3.476000 2.591160 2.025342 4.376412 0.000000 3.659382 4.694010 3.473648 4.589607 2.724131 3.148818 3.233600 0.000000 3.894611 5.116852 3.593530 4.575172 3.113278 3.813309 3.056169 0.993502 0.000000 3.891596 5.073632 4.102061 2.828206 4.268663 7.276418 2.962338 5.367706 4.818215 0.000000 3.897922 5.151918 4.263311 2.989790 3.935099 6.555645 2.283575 4.900163 4.343478 0.973252 0.000000 4.272319 5.231655 4.316308 5.155196 3.095643 2.293923 3.432463 0.977104 1.578390 5.883218 5.285591 0.000000 3.144932 4.210062 3.520117 1.935893 3.712801 7.067056 2.765637 5.242212 4.854872 0.968020 1.512733 5.789354 0.000000 5.459750 6.249926 5.853609 6.221332 4.063440 1.002619 4.148045 2.809031 3.267486 6.929060 6.166340 1.848755 6.848446 0.000000 6.386119 7.167484 6.700931 7.163788 5.005391 1.577110 5.042169 3.468651 3.868783 7.750803 6.968249 2.495522 7.727888 0.961238 0.000000 3.655653 4.910206 4.249878 3.332431 2.970598 4.700152 0.972340 3.637364 3.245696 2.838477 1.952963 3.734547 2.949441 4.298302 5.103583 0.000000 4.231643 5.367049 4.948345 4.043126 3.278057 4.168549 1.529731 3.797495 3.530211 3.761656 2.839486 3.637165 3.848740 3.764006 4.529258 0.983446 0.000000 3.762537 5.037932 2.969734 3.610792 4.229422 7.027582 3.792097 4.186782 3.549301 2.828119 3.145250 5.008358 3.003739 6.607742 7.322262 3.920152 4.838622 0.000000 2.971173 4.171877 2.031023 3.036372 3.602313 6.676501 3.610945 3.847474 3.419712 3.101441 3.416458 4.732407 2.968327 6.381480 7.146655 3.976268 4.867346 0.967926 0.000000 3.720336 5.009808 3.260168 3.212115 4.208042 7.167976 3.435368 4.594846 3.954406 1.876841 2.313842 5.323607 2.169295 6.758251 7.518305 3.473292 4.442713 0.978846 1.536446 0.000000 3.437359 2.867620 4.708530 2.979300 3.951391 7.097491 4.551518 6.673767 6.951433 5.262489 5.303179 6.973841 4.359530 7.476996 8.423501 5.294642 5.587829 6.588204 5.967968 6.135428 0.000000 2.693329 1.940392 3.887999 2.494464 3.407378 6.795194 4.337073 6.095172 6.411800 5.104330 5.199061 6.485241 4.163647 7.173209 8.123417 5.175694 5.554393 6.026459 5.317257 5.690106 0.969991 0.000000 3.281940 3.125001 4.548889 2.487850 3.759605 6.990351 3.945756 6.418654 6.570723 4.425328 4.452796 6.723512 3.562912 7.251017 8.202942 4.591900 4.937723 6.032753 5.519620 5.480040 0.963687 1.506186 0.000000 4.537735 3.907775 5.878560 4.791513 4.187109 5.699485 5.125747 6.538392 7.104496 7.072587 6.757672 6.483476 6.307379 6.370620 7.198760 5.876138 5.720078 8.088609 7.434604 7.797882 2.864512 3.100301 3.384360 0.000000 4.146039 3.502005 5.518746 4.173083 4.054576 6.193481 4.871106 6.618934 7.088702 6.463128 6.243893 6.679055 5.652568 6.763647 7.645333 5.625365 5.602586 7.639695 6.997092 7.280289 1.920240 2.302907 2.484831 0.974904 0.000000 4.341695 3.506696 5.572357 4.841292 4.072160 5.638212 5.364495 6.343138 6.997040 7.344627 7.085202 6.347190 6.540330 6.371277 7.189252 6.201721 6.112935 8.036466 7.301552 7.852354 3.112541 3.070451 3.763655 0.978112 1.535358 0.000000 5.252650 5.427289 5.972558 6.206013 3.960492 1.637331 4.922206 4.076002 4.897270 7.837630 7.204132 3.467919 7.438513 2.630316 3.133061 5.463773 4.982439 7.746092 7.228033 7.848506 6.475479 6.194597 6.577384 4.606244 5.266632 4.426500 0.000000 4.816334 4.975097 5.728812 5.616134 3.532248 2.062284 4.374488 4.218881 4.952226 7.273955 6.636049 3.688801 6.838938 2.925355 3.590320 4.936545 4.436122 7.500999 6.989061 7.488610 5.672465 5.489337 5.748725 3.780243 4.419516 3.743932 0.982130 0.000000 4.773864 4.827430 5.392444 5.879949 3.616028 2.153397 4.937598 3.804932 4.719690 7.736487 7.200671 3.389195 7.269618 3.068861 3.631514 5.601226 5.280316 7.416246 6.809468 7.593614 6.216367 5.809779 6.397465 4.515283 5.124743 4.146521 0.977261 1.528623 0.000000 5.198511 6.068553 6.052686 5.300770 3.933629 3.164481 2.935459 4.240480 4.287650 5.534633 4.629257 3.684094 5.509311 2.909399 3.555296 2.757726 1.812236 6.440987 6.355888 6.157760 6.179947 6.222528 5.713408 5.428056 5.605438 5.859528 3.939270 3.407712 4.529713 0.000000 5.253694 6.137153 5.958977 5.586900 3.886877 2.338125 3.198664 3.649311 3.784477 5.940546 5.059722 2.947096 5.918255 1.959473 2.587593 3.110325 2.277647 6.416925 6.303765 6.279456 6.649758 6.568874 6.256670 5.751680 6.015584 6.043300 3.400908 3.092648 3.999857 0.973092 0.000000 4.830818 5.511690 5.845990 4.980756 3.572734 3.095400 2.945002 4.393646 4.607152 5.662860 4.831776 3.892023 5.472864 3.147607 3.887398 3.045982 2.232834 6.648372 6.434246 6.352604 5.463343 5.543878 5.094038 4.482142 4.712865 4.939366 3.451852 2.743753 4.022923 0.975154 1.534127 0.000000 4.051845 2.928581 4.917307 4.961024 4.037908 5.818864 5.829307 5.993404 6.752789 7.699880 7.565586 6.169054 6.862857 6.563783 7.350805 6.770628 6.843617 7.745302 6.883245 7.771742 3.923426 3.407300 4.631894 2.852759 3.107971 1.900869 4.612135 4.265114 3.956397 6.771854 6.733649 5.965546 0.000000 3.299284 2.044221 4.131209 4.181313 3.570744 5.999647 5.372431 5.692843 6.367681 6.975474 6.931262 6.004713 6.110648 6.633196 7.475534 6.335417 6.538707 6.983174 6.102206 7.001187 3.383904 2.702061 4.057989 3.094910 3.061388 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3.736301 4.664178 3.295664 3.095957 5.845578 5.334815 5.655529 3.786792 3.617506 3.666763 2.976389 3.118352 3.141599 3.034291 2.250453 3.049774 2.978775 3.117501 2.249715 3.857232 3.752506 3.607985 4.841796 4.511488 4.771389 3.149059 3.815288 2.343157 5.113817 5.390680 4.518598 0.977298 1.549819 2.436382 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:.254,-1.4994,.6276;-.9561,-2.1622,1.0159;1.1421,-1.481,1.7373;.8246,-2.2961,-.4128;-.0259,-.1661,.1565;-.9782,3.6177,-.1736;1.2826,.0671,-1.3718;1.2843,1.9558,1.2528;2.217,1.851,.927;3.3398,-2.0419,-1.6807;3.062,-1.1889,-2.0581;.9082,2.72,.7739;2.5017,-2.4153,-1.3724;-.0212,3.867,-.3389;.0368,4.8224,-.2499;1.9586,.4204,-1.9749;1.4777,1.1348,-2.4498;3.9928,-1.2221,.9461;3.1348,-1.416,1.35;3.9273,-1.6042,.0473;-1.7628,-3.3137,-1.4834;-1.5163,-3.1451,-.5605;-.9378,-3.1428,-1.9512;-3.6809,-1.19,-1.6111;-3.1228,-1.9805,-1.7293;-3.8827,-1.1909,-.654;-2.4638,2.9511,-.0023;-2.4408,2.2639,-.7036;-2.4672,2.4183,.817;.2197,2.3827,-2.8296;.2283,3.0029,-2.0798;-.6095,1.8835,-2.7111;-3.7466,-1.3017,1.2388;-2.9521,-1.8463,1.3243;-3.4402,-.447,1.5933;.1541,.7678,3.5085;.6587,1.3201,2.8794;.4617,-.1271,3.3107;-2.1008,.8985,1.8663;-1.5134,.9234,2.6508;-1.523,.4751,1.2036;3.6395,1.4116,.1076;3.9178,.5532,.493;3.217,1.1552,-.7343;-1.8751,.8453,-1.7096;-2.5865,.1673,-1.8153;.505,.5439,.5919;-1.2242,.4169,-1.1197; 0.2376408 0.2024659 0.1715313 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= 5.30D-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= 606 606 606 606 606 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39316283276 -1471.39316283 1 1.466802463738e+03 -7.769020897106e+03 2.699160291773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.349434 -0.472936 -0.513384 -0.534254 -1.304759 0.401124 0.311103 -0.848397 0.434604 -0.586179 0.321345 0.383867 0.275018 -0.758839 0.296943 -0.786773 0.447096 -0.654901 0.287731 0.352097 -0.555306 0.273519 0.266478 -0.698606 0.353945 0.349377 -0.645417 0.347748 0.330238 -0.634573 0.325418 0.325242 -0.595990 0.268980 0.326057 -0.588938 0.340467 0.265892 -0.765328 0.383137 0.370635 -0.679094 0.363203 0.327283 -0.860105 0.461691 0.581309 0.362798 -1.00000 -0.3266 2.3975 0.5682 2.4854 -195.7982 -143.1010 -156.4781 -0.7176 -3.1454 0.5955 -30.6725 22.0248 8.6477 -0.7176 -3.1454 0.5955 -17.8234 77.7924 -5.5214 14.8170 38.4854 15.4801 1.2706 -29.4724 26.5375 -0.5513 -5248.4412 -2800.3843 -2394.5146 -29.0338 -79.1737 19.9635 -32.5354 8.6353 14.0984 -1479.7550 -1175.0320 -955.3711 -56.6986 -12.0340 -11.6836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3931628 RMSD=2.266e-09 Dipole=-0.4674918,-0.1811534,0.8395325 Quadrupole=-6.8029667,-2.1783356,8.9813023,-11.9542444,-13.1128216,-6.3251561 PG=C01 [X(B1F3H29O15)] 0 1.2227938823 -0.4450456453 -0.9286264834 0 0.9047041423 -1.5394559891 -1.7979437637 0 2.3809039822 -0.7802316521 -0.1757337756 0 1.5250802835 0.6616855203 -1.7809050747 0 0.1073147519 -0.1390436326 -0.0683082347 0 -2.6760190987 -0.1621683567 2.6858089059 0 0.1576373869 1.8821751777 0.050655862 0 0.4700454709 -0.042997889 2.6298565203 0 1.0199018459 0.7733737737 2.7649194739 0 2.5401467632 3.2126870522 -1.1020954258 0 1.7198537982 3.4084155306 -0.6162675059 0 -0.4231283401 0.1663657977 2.966219454 0 2.2949831103 2.4302920346 -1.6166980657 0 -2.2132598078 0.5697658682 3.1911504486 0 -2.6218644351 0.6092265029 4.0603245119 0 0.1549192426 2.7972264425 0.3794697775 0 -0.7842645531 2.9357597018 0.6361966258 0 3.8627686875 1.5984910579 0.8066476266 0 3.5578706502 0.7425122998 0.473154063 0 3.5736133884 2.2389659086 0.1252373417 0 -0.2923846132 -0.1452915868 -3.9994271224 0 0.2459985464 -0.7113252434 -3.4244202659 0 -0.0299985025 0.7392914025 -3.7212931368 0 -2.7985347794 -1.0451380344 -2.9435323 0 -2.0563987624 -0.6739805262 -3.455308516 0 -2.4709841449 -1.924035722 -2.6661275358 0 -3.2920091599 -1.2529531414 1.6314849083 0 -3.264861816 -0.7385441858 0.7952877624 0 -2.6181494195 -1.9438318518 1.4777339117 0 -2.4982317861 2.568171643 1.0959731115 0 -2.4448342893 2.029409535 1.9045470893 0 -2.7652569107 1.9313192079 0.4074659909 0 -1.3908884906 -3.3452037247 -2.0126910779 0 -0.5097082999 -2.9722016438 -2.1522255937 0 -1.4430075653 -3.3723789301 -1.0397006527 0 1.3940059346 -2.6049837762 2.0303313469 0 1.1553520859 -1.7579815746 2.4560360777 0 1.9749936976 -2.3314483447 1.3076558734 0 -1.0623377853 -2.6685898646 0.7034714771 0 -0.2782051089 -2.9291810321 1.2308963563 0 -0.7625799381 -1.8267235229 0.3115014379 0 1.8447509316 2.2514999926 2.6136302707 0 2.6720443879 2.0493058278 2.1262738266 0 1.2677515727 2.6397122154 1.9284630117 0 -2.6281400617 0.2895474079 -0.5765654512 0 -2.8298969244 -0.1124216779 -1.4567414017 0 0.3272806673 -0.1048694063 0.8939888545 0 -1.6607633791 0.1859106443 -0.4840837478 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:1.2228,-.445,-.9286;.9047,-1.5395,-1.7979;2.3809,-.7802,-.1757;1.5251,.6617,-1.7809;.1073,-.139,-.0683;-2.676,-.1622,2.6858;.1576,1.8822,.0507;.47,-.043,2.6299;1.0199,.7734,2.7649;2.5401,3.2127,-1.1021;1.7199,3.4084,-.6163;-.4231,.1664,2.9662;2.295,2.4303,-1.6167;-2.2133,.5698,3.1911;-2.6219,.6092,4.0603;.1549,2.7972,.3795;-.7843,2.9358,.6362;3.8628,1.5985,.8066;3.5579,.7425,.4732;3.5736,2.239,.1252;-.2924,-.1453,-3.9994;.246,-.7113,-3.4244;-.03,.7393,-3.7213;-2.7985,-1.0451,-2.9435;-2.0564,-.674,-3.4553;-2.471,-1.924,-2.6661;-3.292,-1.253,1.6315;-3.2649,-.7385,.7953;-2.6181,-1.9438,1.4777;-2.4982,2.5682,1.096;-2.4448,2.0294,1.9045;-2.7653,1.9313,.4075;-1.3909,-3.3452,-2.0127;-.5097,-2.9722,-2.1522;-1.443,-3.3724,-1.0397;1.394,-2.605,2.0303;1.1554,-1.758,2.456;1.975,-2.3314,1.3077;-1.0623,-2.6686,.7035;-.2782,-2.9292,1.2309;-.7626,-1.8267,.3115;1.8448,2.2515,2.6136;2.672,2.0493,2.1263;1.2678,2.6397,1.9285;-2.6281,.2895,-.5766;-2.8299,-.1124,-1.4567;.3273,-.1049,.894;-1.6608,.1859,-.4841; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF8/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 CONF8 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 2131.7258418722 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) -0.0608631106 0.000000 1.433397 0.000000 1.421413 2.321024 0.000000 1.429199 2.286959 2.321235 0.000000 1.441554 2.364027 2.364714 2.363094 0.000000 5.323993 5.901062 5.843193 6.187043 3.915692 0.000000 2.740348 3.960175 3.476000 2.591160 2.025342 4.376412 0.000000 3.659382 4.694010 3.473648 4.589607 2.724131 3.148818 3.233600 0.000000 3.894611 5.116852 3.593530 4.575172 3.113278 3.813309 3.056169 0.993502 0.000000 3.891596 5.073632 4.102061 2.828206 4.268663 7.276418 2.962338 5.367706 4.818215 0.000000 3.897922 5.151918 4.263311 2.989790 3.935099 6.555645 2.283575 4.900163 4.343478 0.973252 0.000000 4.272319 5.231655 4.316308 5.155196 3.095643 2.293923 3.432463 0.977104 1.578390 5.883218 5.285591 0.000000 3.144932 4.210062 3.520117 1.935893 3.712801 7.067056 2.765637 5.242212 4.854872 0.968020 1.512733 5.789354 0.000000 5.459750 6.249926 5.853609 6.221332 4.063440 1.002619 4.148045 2.809031 3.267486 6.929060 6.166340 1.848755 6.848446 0.000000 6.386119 7.167484 6.700931 7.163788 5.005391 1.577110 5.042169 3.468651 3.868783 7.750803 6.968249 2.495522 7.727888 0.961238 0.000000 3.655653 4.910206 4.249878 3.332431 2.970598 4.700152 0.972340 3.637364 3.245696 2.838477 1.952963 3.734547 2.949441 4.298302 5.103583 0.000000 4.231643 5.367049 4.948345 4.043126 3.278057 4.168549 1.529731 3.797495 3.530211 3.761656 2.839486 3.637165 3.848740 3.764006 4.529258 0.983446 0.000000 3.762537 5.037932 2.969734 3.610792 4.229422 7.027582 3.792097 4.186782 3.549301 2.828119 3.145250 5.008358 3.003739 6.607742 7.322262 3.920152 4.838622 0.000000 2.971173 4.171877 2.031023 3.036372 3.602313 6.676501 3.610945 3.847474 3.419712 3.101441 3.416458 4.732407 2.968327 6.381480 7.146655 3.976268 4.867346 0.967926 0.000000 3.720336 5.009808 3.260168 3.212115 4.208042 7.167976 3.435368 4.594846 3.954406 1.876841 2.313842 5.323607 2.169295 6.758251 7.518305 3.473292 4.442713 0.978846 1.536446 0.000000 3.437359 2.867620 4.708530 2.979300 3.951391 7.097491 4.551518 6.673767 6.951433 5.262489 5.303179 6.973841 4.359530 7.476996 8.423501 5.294642 5.587829 6.588204 5.967968 6.135428 0.000000 2.693329 1.940392 3.887999 2.494464 3.407378 6.795194 4.337073 6.095172 6.411800 5.104330 5.199061 6.485241 4.163647 7.173209 8.123417 5.175694 5.554393 6.026459 5.317257 5.690106 0.969991 0.000000 3.281940 3.125001 4.548889 2.487850 3.759605 6.990351 3.945756 6.418654 6.570723 4.425328 4.452796 6.723512 3.562912 7.251017 8.202942 4.591900 4.937723 6.032753 5.519620 5.480040 0.963687 1.506186 0.000000 4.537735 3.907775 5.878560 4.791513 4.187109 5.699485 5.125747 6.538392 7.104496 7.072587 6.757672 6.483476 6.307379 6.370620 7.198760 5.876138 5.720078 8.088609 7.434604 7.797882 2.864512 3.100301 3.384360 0.000000 4.146039 3.502005 5.518746 4.173083 4.054576 6.193481 4.871106 6.618934 7.088702 6.463128 6.243893 6.679055 5.652568 6.763647 7.645333 5.625365 5.602586 7.639695 6.997092 7.280289 1.920240 2.302907 2.484831 0.974904 0.000000 4.341695 3.506696 5.572357 4.841292 4.072160 5.638212 5.364495 6.343138 6.997040 7.344627 7.085202 6.347190 6.540330 6.371277 7.189252 6.201721 6.112935 8.036466 7.301552 7.852354 3.112541 3.070451 3.763655 0.978112 1.535358 0.000000 5.252650 5.427289 5.972558 6.206013 3.960492 1.637331 4.922206 4.076002 4.897270 7.837630 7.204132 3.467919 7.438513 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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:.254,-1.4994,.6276;-.9561,-2.1622,1.0159;1.1421,-1.481,1.7373;.8246,-2.2961,-.4128;-.0259,-.1661,.1565;-.9782,3.6177,-.1736;1.2826,.0671,-1.3718;1.2843,1.9558,1.2528;2.217,1.851,.927;3.3398,-2.0419,-1.6807;3.062,-1.1889,-2.0581;.9082,2.72,.7739;2.5017,-2.4153,-1.3724;-.0212,3.867,-.3389;.0368,4.8224,-.2499;1.9586,.4204,-1.9749;1.4777,1.1348,-2.4498;3.9928,-1.2221,.9461;3.1348,-1.416,1.35;3.9273,-1.6042,.0473;-1.7628,-3.3137,-1.4834;-1.5163,-3.1451,-.5605;-.9378,-3.1428,-1.9512;-3.6809,-1.19,-1.6111;-3.1228,-1.9805,-1.7293;-3.8827,-1.1909,-.654;-2.4638,2.9511,-.0023;-2.4408,2.2639,-.7036;-2.4672,2.4183,.817;.2197,2.3827,-2.8296;.2283,3.0029,-2.0798;-.6095,1.8835,-2.7111;-3.7466,-1.3017,1.2388;-2.9521,-1.8463,1.3243;-3.4402,-.447,1.5933;.1541,.7678,3.5085;.6587,1.3201,2.8794;.4617,-.1271,3.3107;-2.1008,.8985,1.8663;-1.5134,.9234,2.6508;-1.523,.4751,1.2036;3.6395,1.4116,.1076;3.9178,.5532,.493;3.217,1.1552,-.7343;-1.8751,.8453,-1.7096;-2.5865,.1673,-1.8153;.505,.5439,.5919;-1.2242,.4169,-1.1197; 0.2376408 0.2024659 0.1715313 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= 1.27D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1105 1105 1105 1105 1105 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40442010867 -1471.45937685866 -0.054956749992 -1471.45968417996 -0.000307321299 -1471.46019478842 -0.000510608461 -1471.46023076517 -0.000035976753 -1471.46023233656 -0.000001571393 -1471.46023246414 -0.000000127572 -1471.46023248432 -0.000000020181 -1471.46023248486 -0.000000000543 -1471.46023248489 -0.000000000031 -1471.46023248 10 1.466592662602e+03 -7.769654517388e+03 2.699936643539e+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. 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1.37067 1.37666 1.37903 1.38263 1.38391 1.39405 1.39565 1.39824 1.40624 1.41364 1.41653 1.42184 1.42733 1.42825 1.43854 1.44155 1.44521 1.45807 1.46174 1.46674 1.47195 1.47958 1.48166 1.48636 1.49026 1.50095 1.50455 1.51019 1.51599 1.51838 1.53455 1.53877 1.54907 1.55197 1.55491 1.56037 1.56243 1.57349 1.57943 1.58498 1.58641 1.59174 1.59749 1.60548 1.60752 1.61473 1.61661 1.62215 1.62429 1.63548 1.65134 1.65458 1.66310 1.66785 1.66938 1.67480 1.68046 1.68706 1.69584 1.70073 1.70785 1.71108 1.73019 1.73573 1.74189 1.75946 1.76772 1.76929 1.77651 1.79199 1.79882 1.79976 1.81259 1.82152 1.82656 1.84011 1.84718 1.86066 1.86463 1.87056 1.88743 1.90097 1.91908 1.93325 1.95447 1.98193 1.98994 1.99743 2.01982 2.02360 2.03496 2.05102 2.05814 2.07686 2.07965 2.08990 2.09810 2.11320 2.12189 2.12683 2.13583 2.14737 2.16825 2.16996 2.17476 2.18239 2.18474 2.19674 2.20975 2.21374 2.22859 2.23669 2.25701 2.25957 2.26733 2.27096 2.27836 2.29495 2.30286 2.30891 2.31964 2.32563 2.34322 2.35817 2.36939 2.37747 2.39850 2.40228 2.41599 2.42465 2.45391 2.48954 2.52277 2.54442 2.55124 2.64512 2.66766 2.76163 2.78268 2.79282 2.80071 2.80810 2.81048 2.82006 2.82510 2.83568 2.83814 2.85027 2.85661 2.86739 2.88051 2.88572 2.89320 2.90065 2.92968 2.93447 2.95039 2.96020 2.97306 2.99395 3.00177 3.00776 3.01324 3.05941 3.08242 3.10347 3.12766 3.14683 3.17985 3.19361 3.22398 3.24894 3.26119 3.27529 3.27700 3.28553 3.28906 3.29173 3.30054 3.30672 3.31793 3.32726 3.32936 3.34011 3.35101 3.36136 3.36219 3.37507 3.38256 3.39184 3.40451 3.41298 3.42091 3.42505 3.43008 3.44125 3.45577 3.46030 3.46725 3.47138 3.47940 3.48056 3.49021 3.50227 3.50735 3.51213 3.51624 3.52492 3.53229 3.53740 3.54618 3.54666 3.55231 3.56201 3.56393 3.57000 3.57760 3.57852 3.58702 3.59257 3.60234 3.60798 3.61173 3.62052 3.62700 3.63284 3.64239 3.65125 3.65345 3.65747 3.66421 3.66666 3.67047 3.68041 3.68824 3.70582 3.70872 3.71788 3.72074 3.72973 3.75262 3.75863 3.77022 3.77956 3.81467 3.87347 3.89466 3.91207 3.94859 3.96115 3.97874 4.00524 4.01605 4.01788 4.02721 4.04594 4.05505 4.07423 4.08056 4.11189 4.11679 4.13806 4.16096 4.17642 4.18762 4.21602 4.21760 4.22733 4.23726 4.24263 4.24683 4.25476 4.25695 4.26280 4.27145 4.27931 4.28073 4.28957 4.30150 4.31384 4.32160 4.32764 4.34021 4.34774 4.36143 4.36723 4.37374 4.38929 4.39386 4.39814 4.40758 4.42868 4.43169 4.43765 4.43821 4.44339 4.44972 4.45939 4.46478 4.47409 4.48424 4.49392 4.51776 4.54099 4.54515 4.56717 4.59532 4.72518 4.73161 4.73298 4.76742 4.77607 4.78950 4.80201 4.80421 4.81446 4.82116 4.83167 4.83350 4.84293 4.85165 4.85681 4.86317 4.86692 4.87365 4.89605 4.90104 4.90969 4.92015 4.93225 4.93469 4.94764 4.95196 4.96199 4.96783 4.97583 4.98455 4.98761 4.99686 4.99867 5.00629 5.01260 5.02322 5.04315 5.05622 5.06323 5.09592 5.10509 5.11276 5.12450 5.12883 5.13109 5.13971 5.14150 5.14829 5.15754 5.16338 5.16992 5.19175 5.19331 5.20838 5.22378 5.22493 5.24068 5.25305 5.26593 5.27654 5.28401 5.29182 5.29772 5.30026 5.30424 5.31120 5.31629 5.32272 5.32966 5.33116 5.34177 5.34972 5.35551 5.36181 5.36421 5.36905 5.37536 5.37932 5.38502 5.38839 5.39258 5.40145 5.40370 5.40603 5.41064 5.41639 5.42298 5.42612 5.42729 5.42920 5.43854 5.44230 5.45158 5.46121 5.47062 5.47498 5.48138 5.49241 5.49315 5.49736 5.50553 5.50717 5.51315 5.53193 5.53872 5.54457 5.54972 5.55540 5.55832 5.56284 5.56722 5.57196 5.57813 5.58579 5.59274 5.59792 5.61137 5.62365 5.63378 5.64859 5.65465 5.66423 5.67131 5.67796 5.68312 5.68532 5.69590 5.69852 5.70094 5.70446 5.70801 5.71058 5.71387 5.72483 5.72882 5.73535 5.73730 5.74167 5.74675 5.75791 5.76559 5.76779 5.77641 5.77991 5.79085 5.80660 5.80831 5.81529 5.82483 5.83445 5.84413 5.85124 5.85910 5.87121 5.89304 5.90724 5.91847 5.92067 5.92652 5.94586 5.95672 5.97617 5.99080 6.00170 6.01521 6.03756 6.05149 6.08987 6.15385 6.27659 6.59913 6.63955 6.67277 6.68645 6.71235 6.73299 6.74457 6.74748 6.75673 6.76647 6.81197 6.83785 6.84797 6.85800 6.88552 6.95827 6.96148 6.99243 7.01258 7.05365 7.06472 7.07316 7.07606 7.08540 7.08989 7.09620 7.10572 7.11108 7.11995 7.12358 7.12686 7.12930 7.13464 7.14019 7.14808 7.15233 7.16129 7.17282 7.17710 7.17907 7.18789 7.20035 7.20230 7.20927 7.21819 7.22440 7.22927 7.23838 7.26634 7.27810 7.35505 7.41870 7.47578 7.51349 7.55040 7.56620 7.81556 8.15850 8.18908 14.44644 14.45946 14.46221 14.46668 14.46731 14.47215 14.47244 14.47486 14.47810 14.47941 14.48220 14.48775 14.48995 14.49125 14.49347 14.49387 14.50283 14.50767 14.51037 14.51120 14.51485 14.51843 14.52713 14.52924 14.53355 14.53825 14.54305 14.54681 14.54869 14.55362 14.55432 14.56109 14.56293 14.57008 14.57078 14.57699 14.59672 14.60181 14.61932 14.62579 14.63005 14.66086 14.67396 14.71391 14.74572 14.74733 14.76368 14.76681 14.77529 14.77994 14.78255 14.78592 14.78743 14.79170 14.79284 14.79671 14.80092 14.81073 14.82116 14.86710 15.08852 15.11617 15.15512 15.17319 15.18495 15.18596 15.18731 15.19001 15.19174 15.19590 15.19731 15.20111 15.20948 15.21331 15.21657 16.17472 19.45205 19.46906 19.48875 19.49825 19.50234 19.52348 19.52673 19.54920 19.58609 19.59847 19.61179 19.65993 19.70483 19.74572 19.79781 50.10581 50.11554 50.12732 50.13399 50.13531 50.15273 50.15336 50.15934 50.16373 50.16768 50.17715 50.18782 50.19758 50.22028 50.34632 67.12709 67.16578 67.18567 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 1.340087 -0.460803 -0.475935 -0.475788 -1.433648 0.482347 0.357520 -0.862543 0.442077 -0.601907 0.286612 0.364541 0.306616 -0.752065 0.254584 -0.740507 0.394592 -0.629283 0.277233 0.337129 -0.580185 0.291093 0.260540 -0.673030 0.331986 0.332094 -0.695856 0.344523 0.323269 -0.616212 0.317802 0.290117 -0.618652 0.295627 0.323196 -0.636402 0.357429 0.271242 -0.804884 0.351336 0.441756 -0.719147 0.357759 0.331215 -0.893622 0.439109 0.668913 0.498128 -1.00000 -0.3339 2.4409 0.5040 2.5147 -191.8772 -142.0837 -154.2807 -0.5992 -3.0378 0.6289 -29.1300 20.6635 8.4665 -0.5992 -3.0378 0.6289 -16.4442 75.4054 -5.3279 14.5278 37.1781 14.3367 0.8608 -27.7205 25.1360 -1.0789 -5148.0632 -2791.8608 -2360.3096 -31.0364 -73.0498 22.2233 -30.2524 7.3103 13.2094 -1457.1013 -1157.7957 -945.6851 -52.4072 -13.3378 -11.2460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF8 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4602325 RMSD=3.624e-09 Dipole=-0.4907066,-0.1616441,0.8437264 Quadrupole=-6.5598867,-1.9161037,8.4759904,-11.4037152,-12.3170761,-6.068846 PG=C01 [X(B1F3H29O15)] 0 1.2227938823 -0.4450456453 -0.9286264834 0 0.9047041423 -1.5394559891 -1.7979437637 0 2.3809039822 -0.7802316521 -0.1757337756 0 1.5250802835 0.6616855203 -1.7809050747 0 0.1073147519 -0.1390436326 -0.0683082347 0 -2.6760190987 -0.1621683567 2.6858089059 0 0.1576373869 1.8821751777 0.050655862 0 0.4700454709 -0.042997889 2.6298565203 0 1.0199018459 0.7733737737 2.7649194739 0 2.5401467632 3.2126870522 -1.1020954258 0 1.7198537982 3.4084155306 -0.6162675059 0 -0.4231283401 0.1663657977 2.966219454 0 2.2949831103 2.4302920346 -1.6166980657 0 -2.2132598078 0.5697658682 3.1911504486 0 -2.6218644351 0.6092265029 4.0603245119 0 0.1549192426 2.7972264425 0.3794697775 0 -0.7842645531 2.9357597018 0.6361966258 0 3.8627686875 1.5984910579 0.8066476266 0 3.5578706502 0.7425122998 0.473154063 0 3.5736133884 2.2389659086 0.1252373417 0 -0.2923846132 -0.1452915868 -3.9994271224 0 0.2459985464 -0.7113252434 -3.4244202659 0 -0.0299985025 0.7392914025 -3.7212931368 0 -2.7985347794 -1.0451380344 -2.9435323 0 -2.0563987624 -0.6739805262 -3.455308516 0 -2.4709841449 -1.924035722 -2.6661275358 0 -3.2920091599 -1.2529531414 1.6314849083 0 -3.264861816 -0.7385441858 0.7952877624 0 -2.6181494195 -1.9438318518 1.4777339117 0 -2.4982317861 2.568171643 1.0959731115 0 -2.4448342893 2.029409535 1.9045470893 0 -2.7652569107 1.9313192079 0.4074659909 0 -1.3908884906 -3.3452037247 -2.0126910779 0 -0.5097082999 -2.9722016438 -2.1522255937 0 -1.4430075653 -3.3723789301 -1.0397006527 0 1.3940059346 -2.6049837762 2.0303313469 0 1.1553520859 -1.7579815746 2.4560360777 0 1.9749936976 -2.3314483447 1.3076558734 0 -1.0623377853 -2.6685898646 0.7034714771 0 -0.2782051089 -2.9291810321 1.2308963563 0 -0.7625799381 -1.8267235229 0.3115014379 0 1.8447509316 2.2514999926 2.6136302707 0 2.6720443879 2.0493058278 2.1262738266 0 1.2677515727 2.6397122154 1.9284630117 0 -2.6281400617 0.2895474079 -0.5765654512 0 -2.8298969244 -0.1124216779 -1.4567414017 0 0.3272806673 -0.1048694063 0.8939888545 0 -1.6607633791 0.1859106443 -0.4840837478