Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF13 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.87,-.6998,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5921,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7087,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8194,-1.1108,-2.7556;2.0695,.862,-.0858;1.1055,.9937,-.224;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.1749;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4545;2.2835,2.5122,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3592,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520694/Gau-2653259.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520694/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF13/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 14H2O CONF13 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7273 1.7051 0.9802 0.9937 0.9591 0.971 1.9532 0.9855 0.9921 1.7427 1.6506 0.9739 0.9705 1.6399 1.8689 1.6887 1.934 0.9974 1.8769 1.8982 1.6414 0.9828 1.7671 2.0039 1.0117 0.9587 1.7508 1.5443 0.9816 0.9734 0.9725 0.9687 1.9202 0.9852 0.9581 0.9721 0.9708 1.652 0.9584 0.9958 0.9928 0.9576 1.6366 0.9902 0.9584 1.8996 0.9693 0.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 92.8055 106.9523 103.3475 106.1942 135.9732 107.6065 151.4121 105.311 106.2094 114.9281 101.4658 126.9089 99.0574 104.4242 110.7667 105.1752 160.5353 106.0051 117.0187 116.4652 98.2523 100.4032 114.6973 103.5273 112.1627 143.9828 104.7254 92.8411 93.7856 108.8177 115.1399 93.089 106.9504 108.6439 123.1735 103.7895 114.4679 103.9903 163.2931 100.2817 101.0067 104.6084 160.9045 98.5853 124.5077 107.0129 164.0144 104.0886 115.0558 109.0146 98.6426 124.5435 104.5325 120.3045 98.6518 106.4537 106.1738 108.9607 120.5366 107.0955 100.3334 124.2786 105.434 102.7835 104.9195 150.1448 159.6989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 6 4 10 4 14 12 10 6 26 4 1 1 1 6 4 10 4 14 12 10 6 26 4 1 1 5 7 8 11 13 15 18 27 31 33 36 40 42 5 7 8 11 13 15 18 27 31 33 36 40 42 4 14 20 38 12 17 17 26 29 32 35 14 32 4 14 20 38 12 17 17 26 29 32 35 14 32 2 3 3 1 2 4 1 1 2 3 2 2 2 2 3 3 1 2 4 1 1 2 3 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0691 170.7742 173.307 182.7065 175.71 167.9918 177.8872 179.6939 177.0988 168.1555 182.92 170.672 184.6928 192.3682 191.8442 180.3682 178.4698 176.8848 172.9208 166.095 173.079 180.0714 182.6203 167.2412 185.5312 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 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 11 11 19 19 2 2 19 19 27 27 2 11 27 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 25 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 26 26 26 26 26 26 38 38 38 38 38 38 19 19 19 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 24 24 32 32 32 32 41 41 39 39 41 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 28 33 28 33 28 33 39 41 39 41 39 41 17 17 17 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 34 42 34 42 38 38 12 12 35 35 -2.2886 103.3347 -147.2299 -109.5112 -3.8879 105.5475 136.3767 -117.9999 -8.5646 74.9433 -34.5686 -163.7762 -20.2169 -129.7288 101.0636 -174.0444 76.4437 -52.7639 -58.4879 50.0673 -171.0241 33.6075 154.688 137.444 -101.4755 -76.6681 44.4124 28.0493 -84.3027 142.7339 -49.9264 173.6655 51.4111 -94.4814 23.3242 118.2727 15.2486 133.0541 -131.9974 145.7266 -96.4679 -1.5194 99.2376 -6.6027 -8.4173 -114.2576 -118.3884 135.7713 118.5555 -110.7121 -21.0551 109.6773 -131.0836 -0.3511 133.1955 -103.7719 23.7904 24.2755 147.3081 -85.1296 -58.7585 57.927 3.1141 103.2552 -132.465 -107.986 -7.8449 116.4349 43.3902 160.9629 -117.0385 128.1416 -5.1097 -119.9296 96.8127 -18.0072 -126.5934 124.7265 -4.7381 -113.4181 111.3647 2.6846 130.7648 18.0156 -87.502 62.0635 178.9424 -48.0 68.8789 -141.4033 -24.5244 -161.3013 -43.4914 61.4802 -34.8129 -146.553 -160.03 88.23 63.7478 -47.9922 108.181 -4.3543 -40.1085 64.239 58.7908 -162.3448 -47.4612 -31.5577 -161.7497 -76.0433 54.7493 168.245 -60.9624 52.7387 171.8103 -43.1938 64.9326 37.6051 -72.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1301.6526189572 42 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= 476 RedAO= T EigKep= 1.50D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00215 0.00293 0.00364 0.00434 0.00493 0.00545 0.00602 0.00683 0.00705 0.00850 0.00878 0.00903 0.00944 0.01057 0.01155 0.01219 0.01438 0.01607 0.01687 0.01850 0.01999 0.02168 0.02292 0.02449 0.02748 0.02795 0.02908 0.02981 0.03178 0.03272 0.03560 0.03624 0.03679 0.03914 0.03957 0.04172 0.04335 0.04412 0.04484 0.04597 0.04684 0.04797 0.04908 0.04974 0.05036 0.05123 0.05200 0.05438 0.05537 0.05588 0.05698 0.05814 0.05840 0.05937 0.06021 0.06159 0.06233 0.06303 0.06562 0.06640 0.06841 0.06939 0.07028 0.07276 0.07486 0.07688 0.07748 0.07942 0.08085 0.08178 0.08427 0.08651 0.09052 0.09238 0.09326 0.09459 0.10215 0.10517 0.10896 0.11340 0.11752 0.12310 0.12791 0.13048 0.13318 0.13942 0.14794 0.15855 0.17246 0.17895 0.22694 0.39295 0.41315 0.42082 0.43302 0.44481 0.45224 0.46053 0.47275 0.47758 0.48019 0.48737 0.49134 0.49802 0.49957 0.50360 0.51321 0.51571 0.52057 0.52272 0.52815 0.53595 0.54154 0.55463 0.55744 0.55794 0.55866 0.55905 0.56078 -2.15435070e-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 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 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 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1.82555 2.84090 1.80265 1.76451 1.83785 2.78460 1.71989 2.18729 1.87167 2.80211 1.82816 2.08459 1.94567 1.71562 2.17525 1.80708 2.14405 1.67230 1.86411 1.87720 1.94324 2.34542 1.87148 1.77887 2.19752 1.88546 1.85094 1.82982 2.65355 2.78615 3.20076 3.08332 2.96031 2.95080 3.16117 3.02999 2.94696 3.09207 3.10495 3.04381 2.87921 3.17400 2.92370 3.24384 3.34582 3.34597 3.14896 3.12153 3.05526 3.04190 2.88575 2.96733 3.08300 3.18259 2.89756 3.28573 0.02087 1.81641 -2.57082 -1.87771 -0.08217 1.81378 2.41443 -2.07321 -0.17726 1.26970 -0.63447 -2.86732 -0.38567 -2.28984 1.76050 -3.07969 1.29932 -0.93352 -1.04383 0.89293 -2.96020 0.66919 -3.08710 2.38090 -1.37539 -1.27707 1.24983 0.50428 -1.45357 2.56992 -0.84608 2.99236 0.86563 -1.65633 0.42699 2.05144 0.24494 2.32826 -2.33048 2.51272 -1.68714 -0.06269 1.75966 -0.11034 -0.11234 -1.98233 -1.93690 2.47629 2.03999 -1.90264 -0.48644 1.85412 -2.32573 0.01483 2.29009 -1.80849 0.42997 0.28360 2.46820 -1.57652 -1.10804 1.04262 0.15949 1.87769 -2.21160 -1.84359 -0.12540 2.06851 0.81715 2.88148 -2.01727 2.16991 -0.03804 -2.13405 1.70211 -0.39390 -2.21631 2.14631 -0.02153 -1.94209 1.87089 -0.04967 2.27222 0.27199 -1.52032 1.05543 -3.06549 -0.87335 1.28892 -2.53712 -0.37485 -2.85666 -0.74642 1.07017 -0.52755 -2.55125 -2.76970 1.48978 1.12941 -0.89429 1.99958 -0.06293 -0.67131 1.17252 0.95344 -2.86786 -0.87277 -0.52578 -2.81576 -1.73880 0.99629 2.43926 -1.10883 0.93863 3.06402 -0.85508 1.11315 0.74893 -1.24367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001442 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.076038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7869 1.7364 0.9805 0.9866 0.9621 0.9747 1.916 0.9835 0.99 1.7694 1.6966 0.9767 0.9735 1.6762 1.8599 1.7285 1.9106 0.9973 1.8825 1.8916 1.6707 0.9839 1.8013 1.9217 1.0057 0.9618 1.7931 1.6033 0.9813 0.9753 0.9741 0.9723 1.9336 0.9873 0.9616 0.9749 0.974 1.69 0.9619 0.9955 0.9909 0.9598 1.7033 0.9901 0.9617 1.9033 0.9744 0.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 91.8438 109.3238 102.4819 107.7953 135.1268 106.9815 153.4305 105.2094 106.4338 116.8548 99.174 127.5052 97.6233 104.7492 114.7367 108.9535 161.953 106.7166 120.4267 119.8219 97.7115 99.532 107.9056 103.7802 113.7389 142.9742 103.8542 95.0098 91.6808 109.2777 117.5773 90.8412 107.0237 106.6748 124.1019 105.7779 119.7534 104.5992 162.7774 103.2927 101.104 105.297 159.5287 98.5179 125.3404 107.2362 160.5525 104.744 119.4718 111.4578 98.3065 124.6349 103.5272 122.8478 95.8191 106.7966 107.5468 111.3095 134.3364 107.2237 101.9242 125.9296 108.0234 106.0575 104.8394 152.0413 159.6192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 6 4 10 4 14 12 10 6 26 4 1 1 1 6 4 10 4 14 12 10 6 26 4 1 5 7 8 11 13 15 18 27 31 33 36 40 42 5 7 8 11 13 15 18 27 31 33 36 40 4 14 20 38 12 17 17 26 29 32 35 14 32 4 14 20 38 12 17 17 26 29 32 35 14 2 3 3 1 2 4 1 1 2 3 2 2 2 2 3 3 1 2 4 1 1 2 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.658 169.6214 169.1033 181.1372 173.6066 168.8514 177.1518 177.9168 174.4063 164.9692 181.851 167.5339 185.8577 191.6997 191.7087 180.4145 178.8466 175.0496 174.2784 165.3454 170.0331 176.6413 182.3726 166.031 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 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 11 11 19 19 2 2 19 19 27 27 2 11 27 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 25 27 27 28 28 36 37 11 41 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 35 35 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 26 26 26 26 26 26 38 38 38 38 38 38 19 19 19 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 24 24 32 32 32 32 41 41 39 39 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 28 33 28 33 28 33 39 41 39 41 39 41 17 17 17 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 34 42 34 42 38 38 12 12 35 1.1935 104.0754 -147.2878 -107.5963 -4.7144 103.9223 138.3294 -118.7887 -10.152 72.7617 -36.3288 -164.2797 -22.1049 -131.1954 100.8537 -176.4436 74.4659 -53.4849 -59.8073 51.1731 -169.6128 38.3655 -177.0526 136.4583 -78.9599 -73.154 71.4278 28.9181 -83.242 147.2435 -48.5167 171.3918 49.5608 -94.9011 24.4672 117.5456 14.0319 133.4002 -133.5215 143.9721 -96.6596 -3.5813 100.8094 -6.3323 -6.447 -113.5887 -111.0118 141.8465 116.8495 -109.0274 -27.8955 106.2276 -133.2888 0.8343 131.2122 -103.6334 24.65 16.2587 141.413 -90.3035 -63.5474 59.6772 9.1283 107.5857 -126.7101 -105.6431 -7.1857 118.5185 46.8685 165.1303 -115.5324 124.3895 -2.1538 -122.2319 97.5323 -22.5457 -126.9935 122.9622 -1.2309 -111.2751 107.1933 -2.8509 130.2445 15.6525 -87.0193 60.4592 -175.6256 -50.0417 73.8735 -145.3562 -21.4411 -163.6487 -42.7648 61.3016 -30.2178 -146.1895 -158.6689 85.3594 64.693 -51.2787 114.4886 -3.7105 -38.4078 67.2434 54.584 -164.3432 -50.041 -30.1316 -161.344 -99.5013 57.052 139.877 -63.5696 53.8102 175.598 -48.9773 63.7979 42.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0452263763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.87,-.6999,.8325;1.9981,-2.6124,-3.1501;2.2518,1.3567,.7296;-.5922,1.3178,-.4474;-1.0729,.5609,-.0385;.4478,.1005,3.6499;.4783,-.7086,3.1088;-.7303,2.0809,.1714;-.4807,.3807,3.6138;1.4983,-2.0364,-2.5684;1.8193,-1.1108,-2.7556;2.0695,.862,-.0858;1.1054,.9937,-.2239;.2335,-2.0769,1.8596;.9899,-2.0453,1.1885;.2201,-2.9635,2.224;2.1393,-1.8547,.175;2.2576,-.881,.1357;1.9155,-2.1016,-.7396;-.8077,3.0953,1.5193;.0796,2.9564,1.8923;-1.3977,2.5896,2.0977;-2.1878,.9483,2.9038;-2.2441,.3267,2.1416;-3.0191,.8884,3.3763;-1.243,-1.5172,-3.1586;-.3502,-1.8426,-2.9538;-1.1212,-.5639,-3.296;1.6955,2.0847,2.4546;2.2835,2.5123,3.0791;1.2898,1.3114,2.933;-3.0054,-1.8675,-1.2191;-2.3632,-1.7506,-1.9671;-3.252,-2.7928,-1.2214;-.511,1.2373,-3.0719;-.6339,1.3591,-2.0969;-.9361,1.9793,-3.5044;2.2126,.4719,-2.941;2.4423,.7863,-2.0533;-1.1732,-1.3099,1.1539;1.3545,.8852,-3.1388;-2.3845,-1.1757,.1279; 0.000000 5.872064 0.000000 4.607472 5.556055 0.000000 2.709607 5.427790 3.078078 0.000000 1.727285 5.402113 3.503801 0.985506 0.000000 3.735037 7.483524 3.655211 4.398981 4.016087 0.000000 3.270451 6.716235 3.615463 4.230679 3.731404 0.973880 0.000000 3.077098 6.364294 3.119127 0.992130 1.572231 4.172511 4.227347 0.000000 3.291382 7.800827 4.091142 4.169350 3.704374 0.970530 1.536638 3.847437 0.000000 4.969726 0.959096 4.791423 4.485545 4.444967 6.658636 5.918961 5.424613 6.926641 0.000000 5.162801 1.562763 4.292097 4.128161 4.306077 6.661741 6.029198 5.025512 6.934235 0.997417 0.000000 4.336184 4.633190 0.970968 2.724507 3.157162 4.143128 3.899318 3.064480 4.519096 3.858842 3.329036 0.000000 3.582926 4.728949 1.534609 1.742651 2.228647 4.029513 3.794525 2.169912 4.197578 3.851303 3.368666 0.982769 0.000000 2.715860 5.338297 4.140063 4.186664 3.502514 2.827087 1.868867 4.589839 3.102774 4.605264 4.974742 3.974056 3.811837 0.000000 3.180564 4.490149 3.657366 4.060736 3.543017 3.310104 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0.3876064 0.2572029 0.2361793 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 3.68605553e-01 8.20745902e-01 5.97734654e-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 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 1 1 -0.000307551 0.001488923 0.000076305 0.001626186 -0.002351083 -0.002060959 0.000411596 0.001764752 0.002422327 0.000693760 -0.000447719 -0.000910381 -0.001042798 -0.000176294 0.000617986 0.001531923 0.000898546 0.000498372 -0.000467398 -0.003027435 -0.001172451 -0.000442049 0.000163682 -0.000447350 -0.003605750 0.000653372 0.000220718 -0.002684379 -0.000435056 0.002501261 0.001220808 0.000466185 -0.001144644 0.002301870 -0.001418504 -0.002524697 -0.001817885 0.001126198 -0.000080342 -0.000989234 0.002666105 0.001542820 0.000073363 -0.001362595 0.000303829 -0.000100759 -0.003032260 0.001391077 0.001231521 -0.000556138 0.000488982 0.000849622 0.001549015 -0.000580324 -0.000044887 -0.000859438 -0.002759172 -0.000160256 0.001465689 -0.001841188 0.002721310 0.000187984 0.001545711 -0.002251757 -0.001523068 0.002806963 0.004302752 0.002962901 0.000393287 -0.001541591 -0.001981349 -0.001860876 -0.003013719 -0.000027725 0.001810887 -0.001960818 -0.000864762 0.000087990 0.003376043 -0.001188902 0.000192183 0.000905042 0.003506615 -0.001196622 -0.001031860 0.000909277 -0.004621975 0.002386682 0.001614071 0.002176570 0.000511536 -0.000590568 0.001711242 -0.001096199 0.001606456 0.000854143 0.000306630 -0.000832083 -0.001338605 -0.002107000 -0.003271023 -0.000458856 0.002179864 -0.003723047 -0.002053763 -0.000696524 0.001446033 0.001827369 -0.001521284 0.002617713 -0.001701415 0.000472583 -0.001545747 -0.000789591 0.001182315 0.001779465 0.003308652 0.000488267 -0.001639463 0.000495784 -0.002365990 0.001940777 -0.000862479 0.000476015 0.000040499 0.001131236 0.004621975 0.001727878 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69561661182 -1070.69561876116 -0.000002149338 -1070.69561875467 0.000000006496 -1070.69561879223 -0.000000037563 -1070.69561879363 -0.000000001403 -1070.69561879366 -0.000000000028 -1070.69561879 6 1.067238952187e+03 -5.119285873681e+03 1.688176254429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT24265.200S Tue Nov 5 00:08:22 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 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 H H -0.866406 0.288791 0.393681 -0.867701 0.403335 -0.628195 0.356629 0.447268 0.323805 -0.744085 0.396468 -0.789871 0.387715 -0.809914 0.451671 0.302950 -0.683434 0.370209 0.365603 -0.626587 0.349415 0.337243 -0.728423 0.371349 0.310688 -0.662393 0.361367 0.339488 -0.780688 0.299914 0.423190 -0.715097 0.428727 0.269357 -0.756563 0.414855 0.299552 -0.620240 0.329914 0.401686 0.351778 0.502953 -0.00000 -19.14751 -19.14050 -19.13929 -19.13687 -19.13553 -19.12820 -19.12565 -19.12146 -19.12074 -19.12025 -19.11795 -19.11723 -19.11278 -19.11130 -1.04098 -1.03465 -1.03113 -1.02855 -1.02690 -1.02070 -1.01768 -1.01103 -1.00763 -1.00518 -1.00368 -0.99738 -0.99438 -0.99233 -0.56741 -0.55915 -0.55717 -0.55264 -0.55035 -0.54637 -0.53816 -0.53676 -0.53580 -0.53197 -0.52870 -0.52390 -0.52302 -0.52239 -0.45581 -0.44837 -0.43595 -0.42902 -0.42384 -0.42286 -0.40386 -0.40073 -0.39768 -0.39701 -0.38648 -0.37872 -0.37376 -0.35944 -0.34353 -0.33915 -0.33755 -0.33467 -0.33090 -0.33034 -0.32817 -0.32270 -0.32026 -0.31947 -0.31696 -0.31252 -0.31138 -0.31020 -0.01065 0.01189 0.02290 0.02475 0.03508 0.03963 0.06605 0.07504 0.08415 0.08699 0.09012 0.09555 0.10048 0.10608 0.11576 0.11702 0.11986 0.12912 0.13408 0.14281 0.14403 0.15083 0.15377 0.15733 0.16640 0.16983 0.17247 0.17417 0.18259 0.18774 0.18970 0.19113 0.19727 0.20250 0.21005 0.21387 0.21742 0.22231 0.22584 0.22901 0.23164 0.23517 0.23923 0.24165 0.24362 0.24629 0.25208 0.25508 0.25641 0.26376 0.26529 0.26757 0.26857 0.27175 0.27675 0.27954 0.28436 0.28870 0.28929 0.29028 0.29400 0.29898 0.30074 0.30686 0.31002 0.31680 0.32416 0.33791 0.33977 0.35114 0.37634 0.38959 0.40717 0.42543 0.43133 0.44540 0.45006 0.45341 0.45748 0.46885 0.47881 0.48871 0.51110 0.51337 0.51898 0.52617 0.53110 0.54072 0.54623 0.54794 0.56324 0.56967 0.57089 0.57432 0.58318 0.58987 0.59725 0.60537 0.60969 0.61858 0.62535 0.62941 0.63886 0.64294 0.65407 0.66285 0.66584 0.67369 0.68314 0.69768 0.70353 0.71664 0.92317 0.93139 0.94639 0.95463 0.95952 0.96230 0.96695 0.97300 0.98409 0.98932 0.99532 1.00404 1.01350 1.02283 1.03052 1.03128 1.03660 1.04308 1.04587 1.04772 1.05592 1.05916 1.06237 1.06728 1.06881 1.07583 1.08090 1.08736 1.09291 1.09657 1.10227 1.10873 1.11173 1.12485 1.12679 1.13869 1.14681 1.16251 1.17012 1.17820 1.19067 1.21262 1.22609 1.24462 1.26070 1.26975 1.27914 1.28776 1.29312 1.30471 1.30505 1.31675 1.31936 1.32817 1.33603 1.34308 1.35213 1.35536 1.37097 1.37496 1.37704 1.38773 1.39173 1.39724 1.40781 1.42103 1.42862 1.43700 1.44263 1.45899 1.46458 1.46926 1.47546 1.49244 1.49786 1.50055 1.51791 1.52529 1.53590 1.54298 1.54852 1.56110 1.56940 1.57975 1.59194 1.59923 1.61802 1.61971 1.62265 1.63690 1.64210 1.66247 1.67554 1.68609 1.69737 1.70456 1.72149 1.73272 1.74885 1.75540 1.75940 1.76477 1.77091 1.77983 1.78772 1.80494 1.81165 1.82054 1.82422 1.85718 1.86438 1.87999 2.02174 2.02373 2.02658 2.02999 2.03668 2.04142 2.15739 2.19728 2.21631 2.22313 2.23050 2.26071 2.27037 2.27292 2.29258 2.30266 2.30539 2.30841 2.32480 2.34609 2.36478 2.37073 2.37782 2.38848 2.41000 2.41887 2.43614 2.45630 2.47302 2.49122 2.50976 2.51806 2.54019 2.54496 2.60201 2.62439 2.63674 2.65897 2.66828 2.67863 2.69692 2.70061 2.71539 2.72040 2.72636 2.74811 2.76213 2.79796 2.80269 2.80726 2.82307 2.82954 2.84254 2.87311 2.90139 2.90909 3.05627 3.06147 3.07016 3.07081 3.08332 3.09409 3.10368 3.10764 3.11821 3.12402 3.12563 3.12770 3.12919 3.13771 3.13879 3.14381 3.15141 3.15664 3.16166 3.17345 3.17852 3.18220 3.18692 3.19130 3.20310 3.21315 3.21703 3.22805 3.28988 3.29892 3.30799 3.31020 3.31242 3.31674 3.32698 3.34215 3.34741 3.35228 3.35564 3.36513 3.37901 3.39345 3.66916 3.67441 3.69403 3.70111 3.70991 3.72166 3.73588 3.74352 3.74975 3.75807 3.76152 3.76982 3.77361 3.78878 3.89236 3.89450 3.90233 3.90742 3.91248 3.91290 3.91855 3.92283 3.94002 3.94133 3.95474 3.96934 3.97744 4.01265 4.95999 4.99616 5.00906 5.01385 5.01592 5.01898 5.02297 5.02835 5.03648 5.04915 5.05612 5.08028 5.10643 5.13478 5.37423 5.38217 5.38810 5.40986 5.41581 5.42029 5.42944 5.45685 5.46977 5.48601 5.49865 5.50871 5.53232 5.54342 5.64300 5.65588 5.66209 5.66528 5.67050 5.67833 5.68336 5.69460 5.71152 5.72899 5.73221 5.74551 5.75182 5.75510 49.87993 49.89443 49.89935 49.90693 49.90998 49.91598 49.92763 49.93114 49.93873 49.94550 49.95007 49.95469 49.96237 49.97752 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 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 H H -0.832206 0.291999 0.407728 -0.826894 0.382597 -0.641783 0.358886 0.431510 0.326982 -0.747668 0.393151 -0.796426 0.379354 -0.782493 0.433950 0.304453 -0.693709 0.367897 0.374522 -0.634717 0.348179 0.335917 -0.715939 0.360563 0.315772 -0.680633 0.374582 0.345121 -0.762303 0.303357 0.411326 -0.734417 0.419161 0.291311 -0.739529 0.398119 0.304972 -0.623337 0.331940 0.389774 0.344485 0.484446 -0.00000 3.88962880e-01 9.93440239e-01 4.45576693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9886 2.5251 1.1325 2.9387 -87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168 0.0435 1.9836 -2.0271 0.6848 -0.2770 4.1168 14.0235 49.5273 8.4074 55.6786 3.6897 14.4706 -50.6363 25.2659 15.4878 -2.1496 -3057.8018 -1475.7859 -1188.0196 109.7535 -203.5385 -183.1059 31.7300 178.4542 77.8878 -649.8287 -732.3964 -527.5071 -62.4680 -61.1795 45.9908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6956188 7.782E-9 1.349E-5 -1.1415951,1.2629503,-0.1213552,2.7046418,-1.753236,-0.218892 C01 [X(H28O14)] -0.7653178 -0.6415085 0.5826745 0.000027887 -0.000006378 0.000005211 0.000001270 -0.000006393 0.000009900 -0.000002471 -0.000008645 0.000013215 -0.000005285 -0.000037688 -0.000019922 0.000004254 0.000023486 0.000000926 0.000000973 -0.000016228 -0.000023328 -0.000009248 -0.000011539 -0.000000147 0.000011533 0.000003577 0.000011840 -0.000011553 0.000030516 0.000017666 -0.000018358 0.000015665 0.000000185 -0.000004001 0.000000126 -0.000001711 -0.000005470 -0.000000217 -0.000004159 -0.000006249 0.000014406 0.000004610 0.000021928 0.000009584 0.000006483 -0.000010524 -0.000006968 0.000002484 -0.000007576 0.000001905 -0.000001913 0.000025339 -0.000008824 -0.000001294 -0.000001089 0.000011657 -0.000002694 -0.000016204 0.000000366 -0.000006280 -0.000007609 0.000015001 0.000022098 0.000003370 -0.000018980 -0.000024040 -0.000002026 -0.000006226 -0.000005216 0.000022578 -0.000015769 0.000000301 -0.000022076 0.000003961 -0.000026316 0.000003454 -0.000000122 0.000003075 -0.000031295 0.000030040 0.000005052 0.000017458 -0.000008616 0.000009139 0.000024130 0.000001548 -0.000010304 0.000013789 -0.000003915 0.000007745 -0.000006573 0.000003901 -0.000000232 0.000001916 0.000015367 -0.000004283 0.000022075 0.000011878 0.000044181 0.000005418 -0.000017748 -0.000020377 -0.000002471 0.000003313 -0.000010757 -0.000002133 -0.000016176 -0.000005508 0.000003049 0.000010323 0.000006908 0.000001990 -0.000006297 0.000000654 0.000012743 -0.000005872 -0.000010925 0.000005729 0.000000622 0.000000499 -0.000013094 0.000004710 -0.000000715 -0.000016705 0.000002295 0.000018879 -0.000028874 -0.000011645 -0.000010932 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,-.7526,.9064;2.1523,-2.65,-3.2464;2.2219,1.4009,.7076;-.6822,1.3242,-.441;-1.1454,.5612,-.028;.4454,.1514,3.5778;.467,-.6941,3.0894;-.7982,2.0738,.1953;-.4893,.423,3.562;1.6334,-2.0876,-2.6633;1.9346,-1.1508,-2.8254;2.0174,.9018,-.1042;1.05,1.0354,-.224;.2316,-2.1368,1.9394;.9436,-2.115,1.2294;.2435,-3.0186,2.3231;2.0732,-1.8559,.1215;2.1871,-.8821,.0791;1.9158,-2.1254,-.8025;-.7941,3.0806,1.6002;.1115,2.9807,1.9448;-1.3561,2.5641,2.2024;-2.21,.9764,2.9429;-2.315,.3291,2.2049;-3.0207,.9536,3.4595;-1.1219,-1.5322,-3.1132;-.2219,-1.8768,-2.9658;-1.0003,-.5776,-3.2632;1.7859,2.139,2.4211;2.421,2.5428,3.0201;1.3784,1.3723,2.908;-2.9997,-1.9067,-1.2424;-2.3246,-1.8292,-1.9636;-3.5734,-2.6444,-1.4611;-.5136,1.2496,-3.0993;-.6876,1.3978,-2.1359;-.9617,1.9511,-3.5808;2.2133,.4953,-2.8875;2.4071,.8026,-1.9834;-1.2252,-1.3682,1.2308;1.3582,.9052,-3.1125;-2.4289,-1.2338,.2146; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF13 gas EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,-.7526,.9064;2.1523,-2.65,-3.2464;2.2219,1.4009,.7076;-.6822,1.3242,-.441;-1.1454,.5612,-.028;.4454,.1514,3.5778;.467,-.6941,3.0894;-.7982,2.0738,.1953;-.4893,.423,3.562;1.6334,-2.0876,-2.6633;1.9346,-1.1508,-2.8254;2.0174,.9018,-.1042;1.05,1.0354,-.224;.2316,-2.1368,1.9394;.9436,-2.115,1.2294;.2435,-3.0186,2.3231;2.0732,-1.8559,.1215;2.1871,-.8821,.0791;1.9158,-2.1254,-.8025;-.7941,3.0806,1.6002;.1115,2.9807,1.9448;-1.3561,2.5641,2.2024;-2.21,.9764,2.9429;-2.315,.3291,2.2049;-3.0207,.9536,3.4595;-1.1219,-1.5322,-3.1132;-.2219,-1.8768,-2.9658;-1.0003,-.5776,-3.2632;1.7859,2.139,2.4211;2.421,2.5428,3.0201;1.3784,1.3723,2.908;-2.9997,-1.9067,-1.2424;-2.3246,-1.8292,-1.9636;-3.5734,-2.6444,-1.4611;-.5136,1.2496,-3.0993;-.6876,1.3978,-2.1359;-.9617,1.9511,-3.5808;2.2133,.4953,-2.8875;2.4071,.8026,-1.9834;-1.2252,-1.3682,1.2308;1.3582,.9052,-3.1125;-2.4289,-1.2338,.2146; Optimization 14H2O CONF13 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF13/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 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 12 14 14 14 15 17 17 20 20 21 23 23 26 26 26 29 29 32 32 32 35 35 35 38 38 5 24 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 27 38 13 18 39 15 16 40 17 18 19 21 22 29 24 25 27 28 33 30 31 33 34 42 36 37 41 39 41 1.7869 1.7364 0.9805 0.9866 0.9621 0.9747 1.916 0.9835 0.99 1.7694 1.6966 0.9767 0.9735 1.6762 1.8599 1.7285 1.9106 0.9973 1.8825 1.8916 1.6707 0.9839 1.8013 1.9217 1.0057 0.9618 1.7931 1.6033 0.9813 0.9753 0.9741 0.9723 1.9336 0.9873 0.9616 0.9749 0.974 1.69 0.9619 0.9955 0.9909 0.9598 1.7033 0.9901 0.9617 1.9033 0.9744 0.9746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 24 24 40 12 5 5 5 8 8 13 7 7 9 6 2 2 2 11 11 19 3 3 3 13 13 18 7 7 7 15 15 16 15 15 18 10 8 8 21 20 9 9 24 1 27 27 28 3 3 3 21 21 30 33 33 34 36 36 37 11 11 39 12 35 1 1 1 1 1 1 3 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 21 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 39 41 24 40 42 40 42 42 29 8 13 36 13 36 36 9 31 31 23 11 19 27 19 27 27 13 18 39 18 39 39 15 16 40 16 40 40 18 19 19 17 21 22 22 29 24 25 25 23 28 33 33 21 30 31 30 31 31 34 42 42 37 41 41 39 41 41 38 38 91.8438 109.3238 102.4819 107.7953 135.1268 106.9815 153.4305 105.2094 106.4338 116.8548 99.174 127.5052 97.6233 104.7492 114.7367 108.9535 161.953 106.7166 120.4267 119.8219 97.7115 99.532 107.9056 103.7802 113.7389 142.9742 103.8542 95.0098 91.6808 109.2777 117.5773 90.8412 107.0237 106.6748 124.1019 105.7779 119.7534 104.5992 162.7774 103.2927 101.104 105.297 159.5287 98.5179 125.3404 107.2362 160.5525 104.744 119.4718 111.4578 98.3065 124.6349 103.5272 122.8478 95.8191 106.7966 107.5468 111.3095 134.3364 107.2237 101.9242 125.9296 108.0234 106.0575 104.8394 152.0413 159.6192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 6 4 10 4 14 12 10 6 26 4 1 1 1 6 4 10 4 14 12 10 6 26 4 1 1 5 7 8 11 13 15 18 27 31 33 36 40 42 5 7 8 11 13 15 18 27 31 33 36 40 42 4 14 20 38 12 17 17 26 29 32 35 14 32 4 14 20 38 12 17 17 26 29 32 35 14 32 2 3 3 1 2 4 1 1 2 3 2 2 2 2 3 3 1 2 4 1 1 2 3 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.658 169.6214 169.1033 181.1372 173.6066 168.8514 177.1518 177.9168 174.4063 164.9692 181.851 167.5339 185.8577 191.6997 191.7087 180.4145 178.8466 175.0496 174.2784 165.3454 170.0331 176.6413 182.3726 166.031 188.2578 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 24 24 24 40 40 40 42 42 42 5 5 5 24 24 24 42 42 42 5 40 42 5 5 24 24 40 40 29 29 29 12 12 12 5 5 5 8 8 8 36 36 36 5 5 13 13 36 36 5 5 8 8 13 13 9 9 9 31 31 31 7 31 7 7 7 9 9 9 6 6 2 2 11 11 19 19 2 2 19 19 27 27 2 11 27 3 3 13 13 39 39 3 13 18 7 7 16 16 40 40 15 18 8 22 20 20 20 9 25 27 27 28 28 36 37 11 41 11 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 20 20 21 21 21 23 23 26 26 26 26 35 35 38 38 38 38 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 24 24 24 32 32 32 32 32 32 12 12 12 29 29 29 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 14 14 14 14 14 14 9 9 29 29 29 29 29 29 23 23 26 26 26 26 26 26 38 38 38 38 38 38 19 19 19 17 17 17 17 17 17 39 39 39 17 17 17 17 17 17 19 19 21 21 29 29 29 24 24 32 32 32 32 41 41 39 39 41 41 8 13 36 8 13 36 8 13 36 7 15 16 7 15 16 7 15 16 23 23 23 33 34 33 34 33 34 13 18 39 21 30 31 3 18 39 3 18 39 3 18 39 21 22 21 22 21 22 37 41 37 41 37 41 15 16 40 15 16 40 23 23 3 21 30 3 21 30 24 25 28 33 28 33 28 33 39 41 39 41 39 41 17 17 17 15 19 15 19 15 19 38 38 38 18 19 18 19 18 19 10 10 29 29 3 30 31 1 1 34 42 34 42 38 38 12 12 35 35 1.1935 104.0754 -147.2878 -107.5963 -4.7144 103.9223 138.3294 -118.7887 -10.152 72.7617 -36.3288 -164.2797 -22.1049 -131.1954 100.8537 -176.4436 74.4659 -53.4849 -59.8073 51.1731 -169.6128 38.3655 -177.0526 136.4583 -78.9599 -73.154 71.4278 28.9181 -83.242 147.2435 -48.5167 171.3918 49.5608 -94.9011 24.4672 117.5456 14.0319 133.4002 -133.5215 143.9721 -96.6596 -3.5813 100.8094 -6.3323 -6.447 -113.5887 -111.0118 141.8465 116.8495 -109.0274 -27.8955 106.2276 -133.2888 0.8343 131.2122 -103.6334 24.65 16.2587 141.413 -90.3035 -63.5474 59.6772 9.1283 107.5857 -126.7101 -105.6431 -7.1857 118.5185 46.8685 165.1303 -115.5324 124.3895 -2.1538 -122.2319 97.5323 -22.5457 -126.9935 122.9622 -1.2309 -111.2751 107.1933 -2.8509 130.2445 15.6525 -87.0193 60.4592 -175.6256 -50.0417 73.8735 -145.3562 -21.4411 -163.6487 -42.7648 61.3016 -30.2178 -146.1895 -158.6689 85.3594 64.693 -51.2787 114.4886 -3.7105 -38.4078 67.2434 54.584 -164.3432 -50.041 -30.1316 -161.344 -99.5013 57.052 139.877 -63.5696 53.8102 175.598 -48.9773 63.7979 42.8657 -71.2975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00035 0.00058 0.00065 0.00071 0.00073 0.00084 0.00111 0.00141 0.00164 0.00196 0.00215 0.00262 0.00291 0.00310 0.00322 0.00334 0.00378 0.00391 0.00413 0.00442 0.00489 0.00510 0.00525 0.00551 0.00573 0.00586 0.00611 0.00686 0.00697 0.00721 0.00746 0.00814 0.00835 0.00901 0.00928 0.00992 0.01033 0.01050 0.01075 0.01101 0.01155 0.01190 0.01226 0.01244 0.01286 0.01332 0.01377 0.01396 0.01448 0.01477 0.01519 0.01522 0.01577 0.01592 0.01619 0.01702 0.01780 0.01830 0.01843 0.01977 0.01988 0.02029 0.02095 0.02141 0.02243 0.02282 0.02337 0.02534 0.02619 0.02711 0.02800 0.02818 0.02907 0.03336 0.03978 0.04063 0.04176 0.04293 0.04643 0.04707 0.04969 0.05272 0.05768 0.05864 0.06231 0.07208 0.07666 0.07803 0.09479 0.10914 0.13335 0.33014 0.34753 0.35680 0.38694 0.39120 0.40282 0.41546 0.41736 0.42956 0.43137 0.44348 0.44993 0.45607 0.46016 0.46691 0.47113 0.47713 0.47840 0.48419 0.48439 0.48787 0.48985 0.53968 0.54049 0.54067 0.54183 0.54217 0.54766 Angle between quadratic step and forces= 77.96 degrees. 1 2 3 0.00145074 0.00001209 0.00000000 0.00001426 0.00000844 0.00000844 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 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 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 3.37670 3.28138 1.85287 1.86446 1.81803 1.84194 3.62067 1.85848 1.87090 3.34376 3.20603 1.84563 1.83968 3.16747 3.51475 3.26638 3.61043 1.88471 3.55740 3.57456 3.15712 1.85939 3.40403 3.63157 1.90049 1.81755 3.38841 3.02986 1.85441 1.84303 1.84085 1.83731 3.65392 1.86568 1.81711 1.84227 1.84054 3.19361 1.81765 1.88114 1.87261 1.81384 3.21878 1.87102 1.81729 3.59664 1.84127 1.84168 1.60298 1.90806 1.78865 1.88138 2.35841 1.86718 2.67787 1.83625 1.85762 2.03950 1.73091 2.22539 1.70385 1.82822 2.00253 1.90160 2.82661 1.86256 2.10184 2.09129 1.70539 1.73716 1.88331 1.81131 1.98512 2.49537 1.81260 1.65823 1.60013 1.90726 2.05211 1.58548 1.86792 1.86183 2.16599 1.84617 2.09009 1.82560 2.84100 1.80280 1.76460 1.83778 2.78430 1.71946 2.18760 1.87163 2.80217 1.82813 2.08518 1.94530 1.71577 2.17529 1.80689 2.14410 1.67236 1.86395 1.87705 1.94272 2.34461 1.87141 1.77891 2.19789 1.88536 1.85105 1.82979 2.65362 2.78588 3.20081 3.08326 2.96045 2.95141 3.16144 3.03001 2.94701 3.09188 3.10523 3.04396 2.87926 3.17390 2.92402 3.24383 3.34579 3.34595 3.14883 3.12146 3.05519 3.04173 2.88582 2.96764 3.08297 3.18300 2.89779 3.28572 0.02083 1.81646 -2.57066 -1.87791 -0.08228 1.81379 2.41430 -2.07325 -0.17719 1.26993 -0.63406 -2.86722 -0.38580 -2.28979 1.76023 -3.07952 1.29968 -0.93349 -1.04383 0.89314 -2.96030 0.66960 -3.09015 2.38165 -1.37811 -1.27678 1.24665 0.50472 -1.45285 2.56988 -0.84678 2.99135 0.86500 -1.65634 0.42703 2.05156 0.24490 2.32827 -2.33039 2.51279 -1.68703 -0.06250 1.75946 -0.11052 -0.11252 -1.98250 -1.93752 2.47569 2.03941 -1.90289 -0.48687 1.85402 -2.32633 0.01456 2.29008 -1.80874 0.43022 0.28377 2.46812 -1.57609 -1.10911 1.04156 0.15932 1.87772 -2.21151 -1.84382 -0.12541 2.06854 0.81801 2.88207 -2.01642 2.17101 -0.03759 -2.13335 1.70226 -0.39350 -2.21646 2.14610 -0.02148 -1.94212 1.87088 -0.04976 2.27320 0.27319 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0.00219 -0.00095 -0.00167 -0.00350 -0.00339 3.37684 3.28060 1.85283 1.86444 1.81804 1.84195 3.62009 1.85845 1.87094 3.34389 3.20542 1.84567 1.83971 3.16734 3.51367 3.26623 3.60959 1.88473 3.55699 3.57321 3.15703 1.85937 3.40413 3.63237 1.90047 1.81754 3.38877 3.03021 1.85443 1.84306 1.84087 1.83732 3.65335 1.86577 1.81710 1.84235 1.84056 3.19248 1.81763 1.88113 1.87272 1.81379 3.21747 1.87108 1.81728 3.59556 1.84125 1.84174 1.60292 1.90826 1.78905 1.88138 2.35801 1.86723 2.67817 1.83623 1.85778 2.03992 1.73035 2.22489 1.70435 1.82834 2.00308 1.90171 2.82617 1.86261 2.09975 2.09144 1.70506 1.73770 1.88521 1.81140 1.98506 2.49579 1.81261 1.65825 1.59961 1.90802 2.05283 1.58542 1.86795 1.86150 2.16496 1.84583 2.08903 1.82550 2.84158 1.80203 1.76423 1.83785 2.78569 1.72053 2.18716 1.87172 2.80166 1.82798 2.08221 1.94672 1.71533 2.17640 1.80669 2.14357 1.67197 1.86409 1.87747 1.94542 2.35007 1.87151 1.77843 2.19756 1.88553 1.85037 1.82975 2.65299 2.78678 3.20087 3.08283 2.96050 2.95126 3.16087 3.02981 2.94693 3.09114 3.10477 3.04330 2.87902 3.17385 2.92238 3.24403 3.34513 3.34579 3.14888 3.12164 3.05535 3.04176 2.88563 2.96727 3.08391 3.18318 2.89748 3.28548 0.02132 1.81633 -2.56987 -1.87740 -0.08239 1.81459 2.41447 -2.07371 -0.17673 1.27002 -0.63472 -2.86665 -0.38563 -2.29037 1.76088 -3.07888 1.29956 -0.93237 -1.04521 0.89195 -2.96204 0.66627 -3.07330 2.37841 -1.36115 -1.28021 1.26341 0.50296 -1.45464 2.56874 -0.84435 2.99401 0.86687 -1.65586 0.42750 2.05140 0.24523 2.32859 -2.33069 2.51261 -1.68721 -0.06331 1.75949 -0.11033 -0.11255 -1.98237 -1.93753 2.47583 2.04044 -1.90262 -0.48580 1.85432 -2.32479 0.01534 2.28963 -1.80805 0.43004 0.28272 2.46823 -1.57686 -1.10607 1.04539 0.15931 1.87711 -2.21290 -1.84422 -0.12642 2.06675 0.81457 2.87946 -2.01829 2.16916 -0.03889 -2.13462 1.70099 -0.39474 -2.21388 2.14896 -0.02148 -1.94182 1.87283 -0.04752 2.26788 0.26891 -1.52391 1.05434 -3.06753 -0.87435 1.28697 -2.53783 -0.37651 -2.85503 -0.74462 1.07164 -0.52618 -2.54919 -2.76967 1.49051 1.13035 -0.89265 2.00261 -0.05919 -0.67211 1.17121 0.95399 -2.86635 -0.87172 -0.52438 -2.81459 -1.74960 0.99866 2.42971 -1.10521 0.94191 3.06695 -0.85577 1.11181 0.74465 -1.24776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007891 0.001455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.686472e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.2195106038 42 42 42 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) -0.0444623327 0.000000 6.115284 0.000000 4.668929 5.661179 0.000000 2.765947 5.630181 3.123990 0.000000 1.786872 5.616464 3.547530 0.983465 0.000000 3.678225 7.571715 3.599320 4.335616 3.962349 0.000000 3.232207 6.841661 3.625172 4.225867 3.727434 0.976666 0.000000 3.121434 6.547097 3.136291 0.990036 1.567882 4.084538 4.199751 0.000000 3.235608 7.923098 4.056430 4.107702 3.652050 0.973516 1.544583 3.762353 0.000000 5.207950 0.962060 4.886671 4.684129 4.656454 6.736155 6.032920 5.603675 7.040114 0.000000 5.376952 1.572336 4.367607 4.319564 4.499182 6.701805 6.111256 5.195225 7.010765 0.997346 0.000000 4.385142 4.744108 0.974711 2.753148 3.181978 4.073267 3.892310 3.064439 4.467002 3.953862 3.409501 0.000000 3.642968 4.892021 1.541139 1.769444 2.254498 3.949776 3.782849 2.160948 4.132598 4.005454 3.511275 0.983948 0.000000 2.755909 5.553793 4.241915 4.298787 3.611903 2.822406 1.859925 4.672393 3.115296 4.811641 5.155126 4.074100 3.925898 0.000000 3.183926 4.666894 3.777331 4.154704 3.620356 3.301496 2.388690 4.652870 3.733054 3.953431 4.284060 3.468837 3.471144 1.005697 0.000000 3.435862 5.899051 5.104561 5.230423 4.502438 3.415307 2.457783 5.616541 3.730507 5.259537 5.731995 4.940505 4.855253 0.961804 1.582046 0.000000 4.212697 3.461143 3.312481 4.245215 4.027925 4.315677 3.569082 4.867529 4.857672 2.828832 3.033244 2.767483 3.086427 2.602896 1.603333 3.089821 0.000000 4.187550 3.766398 2.368232 3.656652 3.633147 4.042524 3.472129 4.202679 4.582189 3.046448 2.927846 1.801336 2.249841 2.976281 2.095059 3.657517 0.981311 0.000000 4.414439 2.510724 3.848274 4.333608 4.145915 5.151013 4.392577 5.098479 5.597117 1.882495 2.245519 3.108361 3.327911 3.217832 2.252533 3.655664 0.975289 1.548105 0.000000 4.053783 8.062963 3.565786 2.695226 3.020256 3.745318 4.249306 1.728496 3.317283 7.126107 6.703515 3.944273 3.303278 5.328087 5.491073 6.228983 5.897265 5.186966 6.341905 0.000000 4.373328 7.925772 2.912057 3.010992 3.365351 3.283725 3.865297 2.170467 3.085141 7.017013 6.568675 3.486074 3.060832 5.118878 5.212516 6.012692 5.528588 4.765482 6.072507 0.974136 0.000000 3.604573 8.317748 4.048433 2.996502 3.005080 3.310294 3.837461 2.140164 2.680292 7.365488 7.064547 4.411856 3.743492 4.968705 5.303695 5.808603 5.968813 5.379459 6.459579 0.972260 1.547246 0.000000 2.687561 8.395706 4.981859 3.729076 3.183102 2.852168 3.158827 3.278294 1.910556 7.455818 7.414581 5.211695 4.545382 4.081705 4.736867 4.729041 5.859031 5.566803 6.377419 2.869745 3.225387 1.948912 0.000000 1.736433 7.651688 4.896395 3.264516 2.531358 3.088109 3.093346 3.063251 2.276777 6.717841 6.749299 4.942678 4.209718 3.554750 4.188506 4.215090 5.326472 5.123905 5.741836 3.201542 3.603746 2.432023 0.987278 0.000000 3.263336 9.204040 5.937880 4.562840 3.979094 3.559742 3.875049 4.104826 2.588469 8.270278 8.275442 6.171348 5.490484 4.736952 5.486818 5.265436 6.706977 6.474358 7.212054 3.597072 4.026740 2.635307 0.961573 1.569057 0.000000 4.170807 3.462312 5.863733 3.936142 3.728483 7.075338 6.457504 4.904508 6.984345 2.846455 3.093635 4.983345 4.433625 5.265535 4.843949 5.798865 4.558157 4.643581 3.862483 6.603221 6.889943 6.714925 6.644813 5.759336 7.279028 0.000000 4.373485 2.512692 5.496370 4.102800 3.927767 6.883115 6.207952 5.092317 6.926198 1.891575 2.279820 4.574271 4.197141 4.932910 4.360558 5.430683 3.846999 4.008016 3.051464 6.764050 6.915242 6.907825 6.856070 5.998551 7.558285 0.974890 0.000000 4.272556 3.772803 5.483151 3.418031 3.432867 7.029994 6.520913 4.362550 6.917048 3.094545 3.022234 4.612420 4.005245 5.569152 5.130861 6.221929 4.747297 4.628532 4.117576 6.089203 6.404774 6.314246 6.511084 5.696544 7.184749 0.973971 1.543481 0.000000 4.935421 7.428939 1.915978 3.866125 4.132735 2.661758 3.195662 3.411136 3.069611 6.613530 6.194399 2.821636 2.959097 4.574897 4.497333 5.384181 4.618424 3.843547 5.347296 2.866504 1.933569 3.178134 4.194136 4.487723 5.058332 7.249929 7.012599 6.888693 0.000000 5.842535 8.142830 2.586686 4.805591 5.092738 3.151539 3.781530 4.308405 3.640971 7.373048 6.931710 3.552046 3.830945 5.278173 5.204235 6.013008 5.279297 4.520371 6.054687 3.555561 2.584845 3.864628 4.889303 5.290975 5.686008 8.171579 7.896095 7.805232 0.961857 0.000000 4.401600 7.392857 2.356726 3.932507 3.955709 1.676153 2.265702 3.548084 2.194816 6.563201 6.288666 3.115028 3.167214 3.816639 3.894606 4.572763 4.320707 3.706578 5.127427 3.057599 2.262725 3.065311 3.610378 3.901827 4.453333 7.137435 6.900679 6.895262 0.995457 1.571459 0.000000 2.669069 5.577780 6.481364 4.056035 3.317194 6.272055 5.679150 4.770496 5.900117 4.849411 5.236835 5.861246 5.108082 4.540700 4.658592 4.946447 5.253305 5.449622 4.939974 6.149658 6.612436 5.878391 5.143187 4.165460 5.503508 2.676959 3.269051 3.138085 7.258783 8.206678 6.866248 0.000000 3.092474 4.728843 6.183857 3.867753 3.294124 6.504096 5.883435 4.714222 6.242845 4.027620 4.398133 5.456062 4.756007 4.675738 4.578019 5.136746 4.867180 5.042307 4.406476 6.256971 6.659236 6.131427 5.653187 4.694118 6.134984 1.689985 2.329728 2.238064 7.201947 8.153012 6.906143 0.990940 0.000000 3.454245 5.997625 7.392880 5.014949 4.269138 7.025577 6.390333 5.719024 6.644742 5.372707 5.867767 6.758290 6.037161 5.128327 5.284198 5.387897 5.917043 6.217830 5.552925 7.062065 7.537992 6.742871 5.862142 4.885175 6.120695 3.158513 3.753074 3.760334 8.165458 9.106094 7.729447 0.959845 1.573778 0.000000 4.692649 4.726039 4.690292 2.664701 3.210286 6.834422 6.560471 3.408010 6.712428 3.992063 3.439556 3.936687 3.279916 6.116465 5.672883 6.942150 5.168108 4.684054 4.750576 5.051455 5.369417 5.526836 6.281796 5.676885 7.027844 2.847602 3.142851 1.898001 6.045964 6.908769 6.299453 4.426138 3.748073 5.216265 0.000000 3.922883 5.067804 4.068293 1.696558 2.313643 5.956834 5.745734 2.429761 5.784116 4.220550 3.721075 3.419170 2.608778 5.472336 5.130894 6.344681 4.827484 4.285806 4.579154 4.099064 4.449335 4.541857 5.318870 4.757498 6.078613 3.119127 3.410106 2.295836 5.237738 6.128497 5.450755 4.130868 3.622562 5.012320 0.990099 0.000000 5.325016 5.565902 5.369269 3.213979 3.819442 7.514294 7.316449 3.781616 7.319700 4.887513 4.310587 4.697117 4.019130 6.971912 6.580411 7.810720 6.116489 5.597983 5.711157 5.305398 5.722271 5.828979 6.713241 6.159305 7.402706 3.518281 3.947025 2.548909 6.603609 7.440733 6.922185 4.950178 4.331659 5.695019 0.961671 1.571298 0.000000 5.744698 3.166293 3.707466 3.880265 4.411550 6.711475 6.339406 4.589560 6.993245 2.656724 1.670677 2.819632 2.956211 5.844125 5.037357 6.586242 3.821259 3.270963 3.362146 5.989025 5.826308 6.551934 7.334233 6.816588 8.239481 3.909655 3.400531 3.408733 5.573694 6.255814 5.920691 5.970846 5.181605 6.736366 2.837198 3.129568 3.560983 0.000000 5.427556 3.685147 2.762984 3.492146 4.062273 5.932913 5.633646 4.078784 6.267779 3.068275 2.178958 1.921746 2.234170 5.362933 4.580024 6.150556 3.407317 2.672263 3.195188 5.317900 5.044284 5.897962 6.754027 6.329675 7.688257 4.379697 3.880245 3.892717 4.644566 5.297521 5.030826 6.092836 5.414380 6.922543 3.158405 3.155063 3.901235 0.974356 0.000000 0.980495 5.752929 4.452501 3.215427 2.305166 3.257077 2.602370 3.619700 3.030559 4.883981 5.146331 4.177325 3.615311 1.793067 2.293769 2.464546 3.513999 3.634036 3.817560 4.484932 4.605402 4.052652 3.065640 2.239919 3.685281 4.348343 4.344724 4.568591 4.773227 5.638417 4.135480 3.091201 3.409669 3.793355 5.109741 4.390361 5.851458 5.679517 5.313919 0.000000 5.442398 3.645240 3.947816 3.387595 3.987520 6.794218 6.466514 4.117878 6.942238 3.038819 2.154458 3.079665 2.907792 6.003679 5.305242 6.795938 4.312034 3.750759 3.851178 5.619169 5.606989 6.194171 7.028890 6.488384 7.897338 3.477343 3.202819 2.789960 5.685617 6.435841 6.038675 5.513155 4.728567 6.296632 1.903258 2.319783 2.587512 0.974576 1.544527 5.541386 0.000000 0.986627 5.913703 5.368004 3.166071 2.220003 4.635955 4.116129 3.687785 4.208600 5.051090 5.318723 4.942918 4.176641 3.296830 3.630492 3.843646 4.545914 4.631356 4.550420 4.817345 5.216274 4.418828 3.518036 2.533148 3.957759 3.587666 3.924136 3.816595 5.831709 6.756829 5.342504 1.703306 2.260526 2.471383 4.562600 3.934793 5.167329 5.844910 5.689059 1.581099 5.476029 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,2.1077,.1908;-4.1773,-1.0665,1.8951;.9333,-2.5527,-.034;.1297,.0563,-1.5527;.2875,.8142,-.9462;3.3313,-.2554,1.3542;2.574,.0418,1.8945;.9997,-.107,-1.9962;3.5071,.4841,.7459;-3.3832,-.7894,1.4281;-3.2297,-1.4561,.7024;.0217,-2.2102,.0065;.0549,-1.3907,-.537;1.0147,.778,2.5916;.2917,.0789,2.5987;1.0553,1.1501,3.4776;-.7579,-1.121,2.4282;-.4613,-1.625,1.6402;-1.6966,-.9218,2.2536;2.6634,-.4395,-2.3265;2.8572,-1.2033,-1.7538;3.0947,.3189,-1.8973;3.3017,1.7889,-.6346;2.3958,2.1056,-.4028;3.8544,2.567,-.7512;-3.3272,1.4668,-.3065;-3.4033,.7966,.3973;-3.1382,.9572,-1.1147;2.8318,-2.3563,-.2019;3.4687,-3.0646,-.0677;3.0514,-1.6434,.4572;-1.5352,3.4401,-.0597;-2.2451,2.7511,-.1183;-1.9441,4.2513,.2503;-2.3829,-.2231,-2.3949;-1.4178,-.0686,-2.2367;-2.5351,-.1299,-3.3399;-2.7281,-2.3861,-.5917;-1.7982,-2.6351,-.4415;.7765,1.7493,1.1033;-2.7053,-1.788,-1.3608;.001,2.731,.1365; 0.3876064 0.2572029 0.2361793 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= 476 RedAO= T EigKep= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69561879372 -1070.69561879 1 1.067238945303e+03 -5.119285837736e+03 1.688176225368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.21D+01 1.15D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.46D+00 1.77D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.40D-02 1.36D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.67D-05 9.66D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.24D-07 3.61D-05. 73 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.73D-11 4.71D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.33D-14 2.59D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.51D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 710 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.363 0.267 124.374 -1.222 1.276 119.370 149.072 -0.299 147.942 -1.920 1.574 144.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13910.200S Tue Nov 5 00:37:36 2024 -19.14751 -19.14050 -19.13929 -19.13687 -19.13553 -19.12820 -19.12565 -19.12146 -19.12074 -19.12025 -19.11795 -19.11723 -19.11278 -19.11130 -1.04098 -1.03465 -1.03113 -1.02855 -1.02690 -1.02070 -1.01768 -1.01103 -1.00763 -1.00518 -1.00368 -0.99738 -0.99438 -0.99233 -0.56741 -0.55915 -0.55717 -0.55264 -0.55035 -0.54637 -0.53816 -0.53676 -0.53580 -0.53197 -0.52870 -0.52390 -0.52302 -0.52239 -0.45581 -0.44837 -0.43595 -0.42902 -0.42384 -0.42286 -0.40386 -0.40073 -0.39768 -0.39701 -0.38648 -0.37872 -0.37376 -0.35944 -0.34353 -0.33915 -0.33755 -0.33467 -0.33090 -0.33034 -0.32817 -0.32270 -0.32026 -0.31947 -0.31696 -0.31252 -0.31138 -0.31020 -0.01065 0.01189 0.02290 0.02475 0.03508 0.03963 0.06605 0.07504 0.08415 0.08699 0.09012 0.09555 0.10048 0.10608 0.11576 0.11702 0.11986 0.12912 0.13408 0.14281 0.14403 0.15083 0.15377 0.15733 0.16640 0.16983 0.17247 0.17417 0.18259 0.18774 0.18970 0.19113 0.19727 0.20250 0.21005 0.21387 0.21742 0.22231 0.22584 0.22901 0.23164 0.23517 0.23923 0.24165 0.24362 0.24629 0.25208 0.25508 0.25641 0.26376 0.26529 0.26757 0.26857 0.27175 0.27675 0.27954 0.28436 0.28870 0.28929 0.29028 0.29400 0.29898 0.30074 0.30686 0.31002 0.31680 0.32416 0.33791 0.33977 0.35114 0.37634 0.38959 0.40717 0.42543 0.43133 0.44540 0.45006 0.45341 0.45748 0.46885 0.47881 0.48871 0.51110 0.51337 0.51898 0.52617 0.53110 0.54072 0.54623 0.54794 0.56324 0.56967 0.57089 0.57432 0.58318 0.58987 0.59725 0.60537 0.60969 0.61858 0.62535 0.62941 0.63886 0.64294 0.65407 0.66285 0.66584 0.67369 0.68314 0.69768 0.70353 0.71664 0.92317 0.93139 0.94639 0.95463 0.95952 0.96230 0.96695 0.97300 0.98409 0.98932 0.99532 1.00404 1.01350 1.02283 1.03052 1.03128 1.03660 1.04308 1.04587 1.04772 1.05592 1.05916 1.06237 1.06728 1.06881 1.07583 1.08090 1.08736 1.09291 1.09657 1.10227 1.10873 1.11173 1.12485 1.12679 1.13869 1.14681 1.16251 1.17012 1.17820 1.19067 1.21262 1.22609 1.24462 1.26070 1.26975 1.27914 1.28776 1.29312 1.30472 1.30505 1.31675 1.31936 1.32817 1.33603 1.34308 1.35213 1.35536 1.37097 1.37496 1.37704 1.38773 1.39173 1.39724 1.40781 1.42103 1.42862 1.43700 1.44263 1.45899 1.46458 1.46926 1.47546 1.49244 1.49786 1.50055 1.51791 1.52529 1.53590 1.54298 1.54852 1.56110 1.56940 1.57975 1.59194 1.59923 1.61802 1.61971 1.62265 1.63690 1.64210 1.66247 1.67554 1.68609 1.69737 1.70456 1.72149 1.73272 1.74885 1.75540 1.75940 1.76477 1.77091 1.77983 1.78772 1.80494 1.81165 1.82054 1.82422 1.85718 1.86438 1.87999 2.02174 2.02373 2.02658 2.02999 2.03668 2.04142 2.15739 2.19728 2.21631 2.22313 2.23050 2.26071 2.27037 2.27292 2.29258 2.30266 2.30539 2.30841 2.32480 2.34609 2.36478 2.37073 2.37782 2.38848 2.41000 2.41887 2.43614 2.45630 2.47302 2.49122 2.50976 2.51806 2.54019 2.54496 2.60201 2.62439 2.63674 2.65897 2.66828 2.67863 2.69692 2.70061 2.71539 2.72040 2.72636 2.74811 2.76213 2.79796 2.80269 2.80726 2.82307 2.82954 2.84254 2.87311 2.90139 2.90909 3.05627 3.06147 3.07016 3.07081 3.08332 3.09409 3.10368 3.10764 3.11821 3.12402 3.12563 3.12770 3.12919 3.13771 3.13879 3.14381 3.15141 3.15664 3.16166 3.17345 3.17852 3.18220 3.18692 3.19130 3.20310 3.21315 3.21703 3.22805 3.28988 3.29892 3.30799 3.31020 3.31242 3.31674 3.32698 3.34215 3.34741 3.35228 3.35564 3.36513 3.37901 3.39345 3.66916 3.67441 3.69403 3.70111 3.70991 3.72166 3.73588 3.74352 3.74975 3.75807 3.76152 3.76982 3.77361 3.78878 3.89236 3.89450 3.90233 3.90742 3.91248 3.91290 3.91855 3.92283 3.94002 3.94133 3.95474 3.96934 3.97744 4.01265 4.95999 4.99616 5.00906 5.01385 5.01592 5.01898 5.02297 5.02835 5.03648 5.04915 5.05612 5.08028 5.10643 5.13478 5.37423 5.38217 5.38810 5.40986 5.41581 5.42029 5.42944 5.45685 5.46977 5.48601 5.49865 5.50871 5.53232 5.54342 5.64300 5.65588 5.66209 5.66528 5.67050 5.67833 5.68336 5.69460 5.71152 5.72899 5.73221 5.74551 5.75182 5.75510 49.87993 49.89443 49.89935 49.90693 49.90998 49.91598 49.92763 49.93114 49.93873 49.94550 49.95007 49.95469 49.96237 49.97752 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 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 H H -0.832205 0.291999 0.407728 -0.826894 0.382597 -0.641783 0.358886 0.431510 0.326982 -0.747668 0.393151 -0.796426 0.379354 -0.782493 0.433950 0.304453 -0.693708 0.367896 0.374522 -0.634717 0.348179 0.335917 -0.715939 0.360563 0.315772 -0.680633 0.374582 0.345121 -0.762303 0.303357 0.411326 -0.734417 0.419161 0.291311 -0.739529 0.398119 0.304972 -0.623337 0.331940 0.389773 0.344485 0.484446 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.042014 -0.012786 0.044085 -0.062518 -0.009344 -0.044090 0.048710 0.049379 -0.039604 0.039070 -0.047620 -0.023944 -0.036438 0.053088 -0.00000 3.88962849e-01 9.93439603e-01 4.45576221e-01 1.32363492e+02 2.66748523e-01 1.24374357e+02 -1.22176200e+00 1.27638779e+00 1.19370350e+02 -3.2090 0.0004 0.0007 0.0011 1.3034 1.8289 42.1124 47.2617 53.2695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1110 47.2614 53.2693 55.0513 62.8883 65.0279 70.0577 73.9334 77.6800 84.3334 85.6987 89.6340 101.9854 109.9620 133.1016 145.6082 161.4385 167.8855 175.1451 179.9294 181.3115 189.2695 192.2783 195.0042 204.2389 214.2230 219.0558 231.2928 245.0858 256.6601 288.2638 291.3288 296.2649 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6956188 2.431E-9 1.349E-5 0.3592601 0.3914104 -1070.3042084 -1070.3032642 -1070.3973503 -1.141593,1.2629526,-0.1213596,2.7046381,-1.7532358,-0.2188964 C01[X(H28O14)] -0.7653174 -0.6415079 0.5826743 -0.843165 -0.0893664 -0.1113065 -0.0689928 -0.8593354 -0.093115 -0.0801835 -0.0771888 -1.0522468 0.2486207 0.0261731 0.0580074 -0.0241557 0.2953082 0.0238418 0.0517099 -0.0276877 0.25087 0.2876298 0.0493002 0.0444 0.0198658 0.3335349 0.1534507 -0.0177045 0.1491028 0.5915303 -0.8436978 -0.0236065 0.0092858 -0.0396663 -0.8893475 -0.1212077 0.0040748 -0.0881891 -1.0839009 0.3638067 0.188286 -0.1016832 0.2253494 0.6114512 -0.2217203 -0.0953593 -0.1745789 0.347025 -0.735505 -0.0411917 0.0665419 -0.0299226 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF13/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 14H2O CONF13 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 490 A 476 A 476 728 490 70 70 1293.2195106038 42 42 42 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) -0.0444623327 0.000000 6.115284 0.000000 4.668929 5.661179 0.000000 2.765947 5.630181 3.123990 0.000000 1.786872 5.616464 3.547530 0.983465 0.000000 3.678225 7.571715 3.599320 4.335616 3.962349 0.000000 3.232207 6.841661 3.625172 4.225867 3.727434 0.976666 0.000000 3.121434 6.547097 3.136291 0.990036 1.567882 4.084538 4.199751 0.000000 3.235608 7.923098 4.056430 4.107702 3.652050 0.973516 1.544583 3.762353 0.000000 5.207950 0.962060 4.886671 4.684129 4.656454 6.736155 6.032920 5.603675 7.040114 0.000000 5.376952 1.572336 4.367607 4.319564 4.499182 6.701805 6.111256 5.195225 7.010765 0.997346 0.000000 4.385142 4.744108 0.974711 2.753148 3.181978 4.073267 3.892310 3.064439 4.467002 3.953862 3.409501 0.000000 3.642968 4.892021 1.541139 1.769444 2.254498 3.949776 3.782849 2.160948 4.132598 4.005454 3.511275 0.983948 0.000000 2.755909 5.553793 4.241915 4.298787 3.611903 2.822406 1.859925 4.672393 3.115296 4.811641 5.155126 4.074100 3.925898 0.000000 3.183926 4.666894 3.777331 4.154704 3.620356 3.301496 2.388690 4.652870 3.733054 3.953431 4.284060 3.468837 3.471144 1.005697 0.000000 3.435862 5.899051 5.104561 5.230423 4.502438 3.415307 2.457783 5.616541 3.730507 5.259537 5.731995 4.940505 4.855253 0.961804 1.582046 0.000000 4.212697 3.461143 3.312481 4.245215 4.027925 4.315677 3.569082 4.867529 4.857672 2.828832 3.033244 2.767483 3.086427 2.602896 1.603333 3.089821 0.000000 4.187550 3.766398 2.368232 3.656652 3.633147 4.042524 3.472129 4.202679 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4.117878 6.942238 3.038819 2.154458 3.079665 2.907792 6.003679 5.305242 6.795938 4.312034 3.750759 3.851178 5.619169 5.606989 6.194171 7.028890 6.488384 7.897338 3.477343 3.202819 2.789960 5.685617 6.435841 6.038675 5.513155 4.728567 6.296632 1.903258 2.319783 2.587512 0.974576 1.544527 5.541386 0.000000 0.986627 5.913703 5.368004 3.166071 2.220003 4.635955 4.116129 3.687785 4.208600 5.051090 5.318723 4.942918 4.176641 3.296830 3.630492 3.843646 4.545914 4.631356 4.550420 4.817345 5.216274 4.418828 3.518036 2.533148 3.957759 3.587666 3.924136 3.816595 5.831709 6.756829 5.342504 1.703306 2.260526 2.471383 4.562600 3.934793 5.167329 5.844910 5.689059 1.581099 5.476029 0.000000 H28O14 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 0 223.99160000000003 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0.3876064 0.2572029 0.2361793 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= 476 RedAO= T EigKep= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69561879372 -1070.69561879 1 1.067238955668e+03 -5.119285837467e+03 1.688176214734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT118.100S Tue Nov 5 00:37:51 2024 -19.14751 -19.14050 -19.13929 -19.13687 -19.13553 -19.12820 -19.12565 -19.12146 -19.12074 -19.12025 -19.11795 -19.11723 -19.11278 -19.11130 -1.04098 -1.03465 -1.03113 -1.02855 -1.02690 -1.02070 -1.01768 -1.01103 -1.00763 -1.00518 -1.00368 -0.99738 -0.99438 -0.99233 -0.56741 -0.55915 -0.55717 -0.55264 -0.55035 -0.54637 -0.53816 -0.53676 -0.53580 -0.53197 -0.52870 -0.52390 -0.52302 -0.52239 -0.45581 -0.44837 -0.43595 -0.42902 -0.42384 -0.42286 -0.40386 -0.40073 -0.39768 -0.39701 -0.38648 -0.37872 -0.37376 -0.35944 -0.34353 -0.33915 -0.33755 -0.33467 -0.33090 -0.33034 -0.32817 -0.32270 -0.32026 -0.31947 -0.31696 -0.31252 -0.31138 -0.31020 -0.01065 0.01189 0.02290 0.02475 0.03508 0.03963 0.06605 0.07504 0.08415 0.08699 0.09012 0.09555 0.10048 0.10608 0.11576 0.11702 0.11986 0.12912 0.13408 0.14281 0.14403 0.15083 0.15377 0.15733 0.16640 0.16983 0.17247 0.17417 0.18259 0.18774 0.18970 0.19113 0.19727 0.20250 0.21005 0.21387 0.21742 0.22231 0.22584 0.22901 0.23164 0.23517 0.23923 0.24165 0.24362 0.24629 0.25208 0.25508 0.25641 0.26376 0.26529 0.26757 0.26857 0.27175 0.27675 0.27954 0.28436 0.28870 0.28929 0.29028 0.29400 0.29898 0.30074 0.30686 0.31002 0.31680 0.32416 0.33791 0.33977 0.35114 0.37634 0.38959 0.40717 0.42543 0.43133 0.44540 0.45006 0.45341 0.45748 0.46885 0.47881 0.48871 0.51110 0.51337 0.51898 0.52617 0.53110 0.54072 0.54623 0.54794 0.56324 0.56967 0.57089 0.57432 0.58318 0.58987 0.59725 0.60537 0.60969 0.61858 0.62535 0.62941 0.63886 0.64294 0.65407 0.66285 0.66584 0.67369 0.68314 0.69768 0.70353 0.71664 0.92317 0.93139 0.94639 0.95463 0.95952 0.96230 0.96695 0.97300 0.98409 0.98932 0.99532 1.00404 1.01350 1.02283 1.03052 1.03128 1.03660 1.04308 1.04587 1.04772 1.05592 1.05916 1.06237 1.06728 1.06881 1.07583 1.08090 1.08736 1.09291 1.09657 1.10227 1.10873 1.11173 1.12485 1.12679 1.13869 1.14681 1.16251 1.17012 1.17820 1.19067 1.21262 1.22609 1.24462 1.26070 1.26975 1.27914 1.28776 1.29312 1.30471 1.30505 1.31675 1.31936 1.32817 1.33603 1.34308 1.35213 1.35536 1.37097 1.37496 1.37704 1.38773 1.39173 1.39724 1.40781 1.42103 1.42862 1.43700 1.44263 1.45899 1.46458 1.46926 1.47546 1.49244 1.49786 1.50055 1.51791 1.52529 1.53590 1.54298 1.54852 1.56110 1.56940 1.57975 1.59194 1.59923 1.61802 1.61971 1.62265 1.63690 1.64210 1.66247 1.67554 1.68609 1.69737 1.70456 1.72149 1.73272 1.74885 1.75540 1.75940 1.76477 1.77091 1.77983 1.78772 1.80494 1.81165 1.82054 1.82422 1.85718 1.86438 1.87999 2.02174 2.02373 2.02658 2.02999 2.03668 2.04142 2.15739 2.19728 2.21631 2.22313 2.23050 2.26071 2.27037 2.27292 2.29258 2.30266 2.30539 2.30841 2.32480 2.34609 2.36478 2.37073 2.37782 2.38848 2.41000 2.41887 2.43614 2.45630 2.47302 2.49122 2.50976 2.51806 2.54019 2.54496 2.60201 2.62439 2.63674 2.65897 2.66828 2.67863 2.69692 2.70061 2.71539 2.72040 2.72636 2.74811 2.76213 2.79796 2.80269 2.80726 2.82307 2.82954 2.84254 2.87311 2.90139 2.90909 3.05627 3.06147 3.07016 3.07081 3.08332 3.09409 3.10368 3.10764 3.11821 3.12402 3.12563 3.12770 3.12919 3.13771 3.13879 3.14381 3.15141 3.15664 3.16166 3.17345 3.17852 3.18220 3.18692 3.19130 3.20310 3.21315 3.21703 3.22805 3.28988 3.29892 3.30799 3.31020 3.31242 3.31674 3.32698 3.34215 3.34741 3.35228 3.35564 3.36513 3.37901 3.39345 3.66916 3.67441 3.69403 3.70111 3.70991 3.72166 3.73588 3.74352 3.74975 3.75807 3.76152 3.76982 3.77361 3.78878 3.89236 3.89450 3.90233 3.90742 3.91248 3.91290 3.91855 3.92283 3.94002 3.94133 3.95474 3.96934 3.97744 4.01265 4.95999 4.99616 5.00906 5.01385 5.01592 5.01898 5.02297 5.02835 5.03648 5.04915 5.05612 5.08028 5.10643 5.13478 5.37423 5.38217 5.38810 5.40986 5.41581 5.42029 5.42944 5.45685 5.46977 5.48601 5.49865 5.50871 5.53232 5.54342 5.64300 5.65588 5.66209 5.66528 5.67050 5.67833 5.68336 5.69460 5.71152 5.72899 5.73221 5.74551 5.75182 5.75510 49.87993 49.89443 49.89935 49.90693 49.90998 49.91598 49.92763 49.93114 49.93873 49.94550 49.95007 49.95469 49.96237 49.97752 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 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 H H -0.832206 0.291999 0.407728 -0.826894 0.382597 -0.641784 0.358886 0.431510 0.326983 -0.747668 0.393151 -0.796426 0.379354 -0.782493 0.433950 0.304453 -0.693709 0.367897 0.374522 -0.634717 0.348179 0.335917 -0.715939 0.360563 0.315772 -0.680633 0.374582 0.345121 -0.762303 0.303357 0.411326 -0.734417 0.419161 0.291311 -0.739528 0.398119 0.304972 -0.623338 0.331940 0.389774 0.344485 0.484446 -0.00000 0.9886 2.5251 1.1325 2.9387 -87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168 0.0435 1.9836 -2.0271 0.6848 -0.2770 4.1168 14.0235 49.5273 8.4075 55.6786 3.6897 14.4706 -50.6363 25.2659 15.4878 -2.1496 -3057.8020 -1475.7859 -1188.0197 109.7535 -203.5385 -183.1060 31.7300 178.4542 77.8878 -649.8288 -732.3965 -527.5071 -62.4680 -61.1795 45.9908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6956188 RMSD=2.543e-09 Dipole=-0.7653179,-0.6415085,0.5826745 Quadrupole=-1.1415982,1.2629528,-0.1213546,2.7046434,-1.7532356,-0.2188913 PG=C01 [X(H28O14)] 0 -1.9159153736 -0.752551151 0.9064316699 0 2.1523151973 -2.6499733487 -3.2463968871 0 2.2219398728 1.4009390014 0.7076145575 0 -0.6822168992 1.3242020996 -0.4409913884 0 -1.1453648429 0.5612296913 -0.0279892212 0 0.4454370744 0.151441534 3.5777888065 0 0.4670065686 -0.6940787781 3.0894167 0 -0.7981732497 2.0737989258 0.1952707503 0 -0.4893004039 0.4230105516 3.5619890956 0 1.6333561033 -2.0876177392 -2.6633042663 0 1.9345988504 -1.1507731435 -2.8253999259 0 2.0174145013 0.9018153489 -0.1042391406 0 1.0499665877 1.0354081239 -0.2240370539 0 0.2316453434 -2.1367617739 1.9393773335 0 0.9435976021 -2.1149989183 1.2293937767 0 0.2435052988 -3.0186235296 2.3231047586 0 2.0732386493 -1.8558814837 0.1214918855 0 2.187057318 -0.8821138116 0.0791432344 0 1.9158085724 -2.1253966503 -0.8025028857 0 -0.7941238604 3.0806413704 1.6002436552 0 0.1115421225 2.9807044501 1.9448045479 0 -1.3561178625 2.5640734756 2.2024151788 0 -2.2099921806 0.9763722562 2.9429302839 0 -2.3150077888 0.3290655648 2.2049036535 0 -3.020737085 0.9535619949 3.4594517735 0 -1.121909108 -1.5322472396 -3.1131774315 0 -0.2219488972 -1.8768449592 -2.9657521931 0 -1.000315029 -0.5776123925 -3.2631975696 0 1.7858570743 2.1389876682 2.4211158713 0 2.4209582672 2.5427769529 3.0200897804 0 1.3784446202 1.3722677745 2.9080348395 0 -2.999678804 -1.9066751964 -1.2423776793 0 -2.3245966366 -1.829152986 -1.9636386387 0 -3.5734380017 -2.6444119194 -1.4611183337 0 -0.5136188362 1.249591892 -3.099306694 0 -0.6875579101 1.3978223683 -2.1359432488 0 -0.9617214412 1.9511357806 -3.5808154378 0 2.2132714055 0.4953265389 -2.8875338257 0 2.4070973133 0.8026120432 -1.9834451642 0 -1.2252017675 -1.3682154256 1.2308422921 0 1.3581730952 0.9051907897 -3.112515328 0 -2.4289432237 -1.2337640834 0.2145721649 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,-.7526,.9064;2.1523,-2.65,-3.2464;2.2219,1.4009,.7076;-.6822,1.3242,-.441;-1.1454,.5612,-.028;.4454,.1514,3.5778;.467,-.6941,3.0894;-.7982,2.0738,.1953;-.4893,.423,3.562;1.6334,-2.0876,-2.6633;1.9346,-1.1508,-2.8254;2.0174,.9018,-.1042;1.05,1.0354,-.224;.2316,-2.1368,1.9394;.9436,-2.115,1.2294;.2435,-3.0186,2.3231;2.0732,-1.8559,.1215;2.1871,-.8821,.0791;1.9158,-2.1254,-.8025;-.7941,3.0806,1.6002;.1115,2.9807,1.9448;-1.3561,2.5641,2.2024;-2.21,.9764,2.9429;-2.315,.3291,2.2049;-3.0207,.9536,3.4595;-1.1219,-1.5322,-3.1132;-.2219,-1.8768,-2.9658;-1.0003,-.5776,-3.2632;1.7859,2.139,2.4211;2.421,2.5428,3.0201;1.3784,1.3723,2.908;-2.9997,-1.9067,-1.2424;-2.3246,-1.8292,-1.9636;-3.5734,-2.6444,-1.4611;-.5136,1.2496,-3.0993;-.6876,1.3978,-2.1359;-.9617,1.9511,-3.5808;2.2133,.4953,-2.8875;2.4071,.8026,-1.9834;-1.2252,-1.3682,1.2308;1.3582,.9052,-3.1125;-2.4289,-1.2338,.2146; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF13/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 14H2O CONF13 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 490 A 476 A 476 728 490 70 70 1293.2195106038 42 42 42 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) -0.0444623327 0.000000 6.115284 0.000000 4.668929 5.661179 0.000000 2.765947 5.630181 3.123990 0.000000 1.786872 5.616464 3.547530 0.983465 0.000000 3.678225 7.571715 3.599320 4.335616 3.962349 0.000000 3.232207 6.841661 3.625172 4.225867 3.727434 0.976666 0.000000 3.121434 6.547097 3.136291 0.990036 1.567882 4.084538 4.199751 0.000000 3.235608 7.923098 4.056430 4.107702 3.652050 0.973516 1.544583 3.762353 0.000000 5.207950 0.962060 4.886671 4.684129 4.656454 6.736155 6.032920 5.603675 7.040114 0.000000 5.376952 1.572336 4.367607 4.319564 4.499182 6.701805 6.111256 5.195225 7.010765 0.997346 0.000000 4.385142 4.744108 0.974711 2.753148 3.181978 4.073267 3.892310 3.064439 4.467002 3.953862 3.409501 0.000000 3.642968 4.892021 1.541139 1.769444 2.254498 3.949776 3.782849 2.160948 4.132598 4.005454 3.511275 0.983948 0.000000 2.755909 5.553793 4.241915 4.298787 3.611903 2.822406 1.859925 4.672393 3.115296 4.811641 5.155126 4.074100 3.925898 0.000000 3.183926 4.666894 3.777331 4.154704 3.620356 3.301496 2.388690 4.652870 3.733054 3.953431 4.284060 3.468837 3.471144 1.005697 0.000000 3.435862 5.899051 5.104561 5.230423 4.502438 3.415307 2.457783 5.616541 3.730507 5.259537 5.731995 4.940505 4.855253 0.961804 1.582046 0.000000 4.212697 3.461143 3.312481 4.245215 4.027925 4.315677 3.569082 4.867529 4.857672 2.828832 3.033244 2.767483 3.086427 2.602896 1.603333 3.089821 0.000000 4.187550 3.766398 2.368232 3.656652 3.633147 4.042524 3.472129 4.202679 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,2.1077,.1908;-4.1773,-1.0665,1.8951;.9333,-2.5527,-.034;.1297,.0563,-1.5527;.2875,.8142,-.9462;3.3313,-.2554,1.3542;2.574,.0418,1.8945;.9997,-.107,-1.9962;3.5071,.4841,.7459;-3.3832,-.7894,1.4281;-3.2297,-1.4561,.7024;.0217,-2.2102,.0065;.0549,-1.3907,-.537;1.0147,.778,2.5916;.2917,.0789,2.5987;1.0553,1.1501,3.4776;-.7579,-1.121,2.4282;-.4613,-1.625,1.6402;-1.6966,-.9218,2.2536;2.6634,-.4395,-2.3265;2.8572,-1.2033,-1.7538;3.0947,.3189,-1.8973;3.3017,1.7889,-.6346;2.3958,2.1056,-.4028;3.8544,2.567,-.7512;-3.3272,1.4668,-.3065;-3.4033,.7966,.3973;-3.1382,.9572,-1.1147;2.8318,-2.3563,-.2019;3.4687,-3.0646,-.0677;3.0514,-1.6434,.4572;-1.5352,3.4401,-.0597;-2.2451,2.7511,-.1183;-1.9441,4.2513,.2503;-2.3829,-.2231,-2.3949;-1.4178,-.0686,-2.2367;-2.5351,-.1299,-3.3399;-2.7281,-2.3861,-.5917;-1.7982,-2.6351,-.4415;.7765,1.7493,1.1033;-2.7053,-1.788,-1.3608;.001,2.731,.1365; 0.3876064 0.2572029 0.2361793 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= 476 RedAO= T EigKep= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69561879372 -1070.69561879 1 1.067238955668e+03 -5.119285837467e+03 1.688176214734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT9832.500S Tue Nov 5 01:01:17 2024 -19.14751 -19.14050 -19.13929 -19.13687 -19.13553 -19.12820 -19.12565 -19.12146 -19.12074 -19.12025 -19.11795 -19.11723 -19.11278 -19.11130 -1.04098 -1.03465 -1.03113 -1.02855 -1.02690 -1.02070 -1.01768 -1.01103 -1.00763 -1.00518 -1.00368 -0.99738 -0.99438 -0.99233 -0.56741 -0.55915 -0.55717 -0.55264 -0.55035 -0.54637 -0.53816 -0.53676 -0.53580 -0.53197 -0.52870 -0.52390 -0.52302 -0.52239 -0.45581 -0.44837 -0.43595 -0.42902 -0.42384 -0.42286 -0.40386 -0.40073 -0.39768 -0.39701 -0.38648 -0.37872 -0.37376 -0.35944 -0.34353 -0.33915 -0.33755 -0.33467 -0.33090 -0.33034 -0.32817 -0.32270 -0.32026 -0.31947 -0.31696 -0.31252 -0.31138 -0.31020 -0.01065 0.01189 0.02290 0.02475 0.03508 0.03963 0.06605 0.07504 0.08415 0.08699 0.09012 0.09555 0.10048 0.10608 0.11576 0.11702 0.11986 0.12912 0.13408 0.14281 0.14403 0.15083 0.15377 0.15733 0.16640 0.16983 0.17247 0.17417 0.18259 0.18774 0.18970 0.19113 0.19727 0.20250 0.21005 0.21387 0.21742 0.22231 0.22584 0.22901 0.23164 0.23517 0.23923 0.24165 0.24362 0.24629 0.25208 0.25508 0.25641 0.26376 0.26529 0.26757 0.26857 0.27175 0.27675 0.27954 0.28436 0.28870 0.28929 0.29028 0.29400 0.29898 0.30074 0.30686 0.31002 0.31680 0.32416 0.33791 0.33977 0.35114 0.37634 0.38959 0.40717 0.42543 0.43133 0.44540 0.45006 0.45341 0.45748 0.46885 0.47881 0.48871 0.51110 0.51337 0.51898 0.52617 0.53110 0.54072 0.54623 0.54794 0.56324 0.56967 0.57089 0.57432 0.58318 0.58987 0.59725 0.60537 0.60969 0.61858 0.62535 0.62941 0.63886 0.64294 0.65407 0.66285 0.66584 0.67369 0.68314 0.69768 0.70353 0.71664 0.92317 0.93139 0.94639 0.95463 0.95952 0.96230 0.96695 0.97300 0.98409 0.98932 0.99532 1.00404 1.01350 1.02283 1.03052 1.03128 1.03660 1.04308 1.04587 1.04772 1.05592 1.05916 1.06237 1.06728 1.06881 1.07583 1.08090 1.08736 1.09291 1.09657 1.10227 1.10873 1.11173 1.12485 1.12679 1.13869 1.14681 1.16251 1.17012 1.17820 1.19067 1.21262 1.22609 1.24462 1.26070 1.26975 1.27914 1.28776 1.29312 1.30471 1.30505 1.31675 1.31936 1.32817 1.33603 1.34308 1.35213 1.35536 1.37097 1.37496 1.37704 1.38773 1.39173 1.39724 1.40781 1.42103 1.42862 1.43700 1.44263 1.45899 1.46458 1.46926 1.47546 1.49244 1.49786 1.50055 1.51791 1.52529 1.53590 1.54298 1.54852 1.56110 1.56940 1.57975 1.59194 1.59923 1.61802 1.61971 1.62265 1.63690 1.64210 1.66247 1.67554 1.68609 1.69737 1.70456 1.72149 1.73272 1.74885 1.75540 1.75940 1.76477 1.77091 1.77983 1.78772 1.80494 1.81165 1.82054 1.82422 1.85718 1.86438 1.87999 2.02174 2.02373 2.02658 2.02999 2.03668 2.04142 2.15739 2.19728 2.21631 2.22313 2.23050 2.26071 2.27037 2.27292 2.29258 2.30266 2.30539 2.30841 2.32480 2.34609 2.36478 2.37073 2.37782 2.38848 2.41000 2.41887 2.43614 2.45630 2.47302 2.49122 2.50976 2.51806 2.54019 2.54496 2.60201 2.62439 2.63674 2.65897 2.66828 2.67863 2.69692 2.70061 2.71539 2.72040 2.72636 2.74811 2.76213 2.79796 2.80269 2.80726 2.82307 2.82954 2.84254 2.87311 2.90139 2.90909 3.05627 3.06147 3.07016 3.07081 3.08332 3.09409 3.10368 3.10764 3.11821 3.12402 3.12563 3.12770 3.12919 3.13771 3.13879 3.14381 3.15141 3.15664 3.16166 3.17345 3.17852 3.18220 3.18692 3.19130 3.20310 3.21315 3.21703 3.22805 3.28988 3.29892 3.30799 3.31020 3.31242 3.31674 3.32698 3.34215 3.34741 3.35228 3.35564 3.36513 3.37901 3.39345 3.66916 3.67441 3.69403 3.70111 3.70991 3.72166 3.73588 3.74352 3.74975 3.75807 3.76152 3.76982 3.77361 3.78878 3.89236 3.89450 3.90233 3.90742 3.91248 3.91290 3.91855 3.92283 3.94002 3.94133 3.95474 3.96934 3.97744 4.01265 4.95999 4.99616 5.00906 5.01385 5.01592 5.01898 5.02297 5.02835 5.03648 5.04915 5.05612 5.08028 5.10643 5.13478 5.37423 5.38217 5.38810 5.40986 5.41581 5.42029 5.42944 5.45685 5.46977 5.48601 5.49865 5.50871 5.53232 5.54342 5.64300 5.65588 5.66209 5.66528 5.67050 5.67833 5.68336 5.69460 5.71152 5.72899 5.73221 5.74551 5.75182 5.75510 49.87993 49.89443 49.89935 49.90693 49.90998 49.91598 49.92763 49.93114 49.93873 49.94550 49.95007 49.95469 49.96237 49.97752 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 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 H H -0.832206 0.291999 0.407728 -0.826894 0.382597 -0.641784 0.358886 0.431510 0.326983 -0.747668 0.393151 -0.796426 0.379354 -0.782493 0.433950 0.304453 -0.693709 0.367897 0.374522 -0.634717 0.348179 0.335917 -0.715939 0.360563 0.315772 -0.680633 0.374582 0.345121 -0.762303 0.303357 0.411326 -0.734417 0.419161 0.291311 -0.739528 0.398119 0.304972 -0.623338 0.331940 0.389774 0.344485 0.484446 -0.00000 0.9886 2.5251 1.1325 2.9387 -87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168 0.0435 1.9836 -2.0271 0.6848 -0.2770 4.1168 14.0235 49.5273 8.4075 55.6786 3.6897 14.4706 -50.6363 25.2659 15.4878 -2.1496 -3057.8020 -1475.7859 -1188.0197 109.7535 -203.5385 -183.1060 31.7300 178.4542 77.8878 -649.8288 -732.3965 -527.5071 -62.4680 -61.1795 45.9908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6956188 RMSD=2.543e-09 Dipole=-0.7653179,-0.6415085,0.5826745 Quadrupole=-1.1415982,1.2629528,-0.1213546,2.7046434,-1.7532356,-0.2188913 PG=C01 [X(H28O14)] 0 -1.9159153736 -0.752551151 0.9064316699 0 2.1523151973 -2.6499733487 -3.2463968871 0 2.2219398728 1.4009390014 0.7076145575 0 -0.6822168992 1.3242020996 -0.4409913884 0 -1.1453648429 0.5612296913 -0.0279892212 0 0.4454370744 0.151441534 3.5777888065 0 0.4670065686 -0.6940787781 3.0894167 0 -0.7981732497 2.0737989258 0.1952707503 0 -0.4893004039 0.4230105516 3.5619890956 0 1.6333561033 -2.0876177392 -2.6633042663 0 1.9345988504 -1.1507731435 -2.8253999259 0 2.0174145013 0.9018153489 -0.1042391406 0 1.0499665877 1.0354081239 -0.2240370539 0 0.2316453434 -2.1367617739 1.9393773335 0 0.9435976021 -2.1149989183 1.2293937767 0 0.2435052988 -3.0186235296 2.3231047586 0 2.0732386493 -1.8558814837 0.1214918855 0 2.187057318 -0.8821138116 0.0791432344 0 1.9158085724 -2.1253966503 -0.8025028857 0 -0.7941238604 3.0806413704 1.6002436552 0 0.1115421225 2.9807044501 1.9448045479 0 -1.3561178625 2.5640734756 2.2024151788 0 -2.2099921806 0.9763722562 2.9429302839 0 -2.3150077888 0.3290655648 2.2049036535 0 -3.020737085 0.9535619949 3.4594517735 0 -1.121909108 -1.5322472396 -3.1131774315 0 -0.2219488972 -1.8768449592 -2.9657521931 0 -1.000315029 -0.5776123925 -3.2631975696 0 1.7858570743 2.1389876682 2.4211158713 0 2.4209582672 2.5427769529 3.0200897804 0 1.3784446202 1.3722677745 2.9080348395 0 -2.999678804 -1.9066751964 -1.2423776793 0 -2.3245966366 -1.829152986 -1.9636386387 0 -3.5734380017 -2.6444119194 -1.4611183337 0 -0.5136188362 1.249591892 -3.099306694 0 -0.6875579101 1.3978223683 -2.1359432488 0 -0.9617214412 1.9511357806 -3.5808154378 0 2.2132714055 0.4953265389 -2.8875338257 0 2.4070973133 0.8026120432 -1.9834451642 0 -1.2252017675 -1.3682154256 1.2308422921 0 1.3581730952 0.9051907897 -3.112515328 0 -2.4289432237 -1.2337640834 0.2145721649 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9159,-.7526,.9064;2.1523,-2.65,-3.2464;2.2219,1.4009,.7076;-.6822,1.3242,-.441;-1.1454,.5612,-.028;.4454,.1514,3.5778;.467,-.6941,3.0894;-.7982,2.0738,.1953;-.4893,.423,3.562;1.6334,-2.0876,-2.6633;1.9346,-1.1508,-2.8254;2.0174,.9018,-.1042;1.05,1.0354,-.224;.2316,-2.1368,1.9394;.9436,-2.115,1.2294;.2435,-3.0186,2.3231;2.0732,-1.8559,.1215;2.1871,-.8821,.0791;1.9158,-2.1254,-.8025;-.7941,3.0806,1.6002;.1115,2.9807,1.9448;-1.3561,2.5641,2.2024;-2.21,.9764,2.9429;-2.315,.3291,2.2049;-3.0207,.9536,3.4595;-1.1219,-1.5322,-3.1132;-.2219,-1.8768,-2.9658;-1.0003,-.5776,-3.2632;1.7859,2.139,2.4211;2.421,2.5428,3.0201;1.3784,1.3723,2.908;-2.9997,-1.9067,-1.2424;-2.3246,-1.8292,-1.9636;-3.5734,-2.6444,-1.4611;-.5136,1.2496,-3.0993;-.6876,1.3978,-2.1359;-.9617,1.9511,-3.5808;2.2133,.4953,-2.8875;2.4071,.8026,-1.9834;-1.2252,-1.3682,1.2308;1.3582,.9052,-3.1125;-2.4289,-1.2338,.2146; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF13/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 14H2O CONF13 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 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 1 1 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 1.0078250 1.0078250 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 1 1 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 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 882 A 798 A 798 1120 882 70 70 1293.2195106038 42 42 42 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) -0.0444623327 0.000000 6.115284 0.000000 4.668929 5.661179 0.000000 2.765947 5.630181 3.123990 0.000000 1.786872 5.616464 3.547530 0.983465 0.000000 3.678225 7.571715 3.599320 4.335616 3.962349 0.000000 3.232207 6.841661 3.625172 4.225867 3.727434 0.976666 0.000000 3.121434 6.547097 3.136291 0.990036 1.567882 4.084538 4.199751 0.000000 3.235608 7.923098 4.056430 4.107702 3.652050 0.973516 1.544583 3.762353 0.000000 5.207950 0.962060 4.886671 4.684129 4.656454 6.736155 6.032920 5.603675 7.040114 0.000000 5.376952 1.572336 4.367607 4.319564 4.499182 6.701805 6.111256 5.195225 7.010765 0.997346 0.000000 4.385142 4.744108 0.974711 2.753148 3.181978 4.073267 3.892310 3.064439 4.467002 3.953862 3.409501 0.000000 3.642968 4.892021 1.541139 1.769444 2.254498 3.949776 3.782849 2.160948 4.132598 4.005454 3.511275 0.983948 0.000000 2.755909 5.553793 4.241915 4.298787 3.611903 2.822406 1.859925 4.672393 3.115296 4.811641 5.155126 4.074100 3.925898 0.000000 3.183926 4.666894 3.777331 4.154704 3.620356 3.301496 2.388690 4.652870 3.733054 3.953431 4.284060 3.468837 3.471144 1.005697 0.000000 3.435862 5.899051 5.104561 5.230423 4.502438 3.415307 2.457783 5.616541 3.730507 5.259537 5.731995 4.940505 4.855253 0.961804 1.582046 0.000000 4.212697 3.461143 3.312481 4.245215 4.027925 4.315677 3.569082 4.867529 4.857672 2.828832 3.033244 2.767483 3.086427 2.602896 1.603333 3.089821 0.000000 4.187550 3.766398 2.368232 3.656652 3.633147 4.042524 3.472129 4.202679 4.582189 3.046448 2.927846 1.801336 2.249841 2.976281 2.095059 3.657517 0.981311 0.000000 4.414439 2.510724 3.848274 4.333608 4.145915 5.151013 4.392577 5.098479 5.597117 1.882495 2.245519 3.108361 3.327911 3.217832 2.252533 3.655664 0.975289 1.548105 0.000000 4.053783 8.062963 3.565786 2.695226 3.020256 3.745318 4.249306 1.728496 3.317283 7.126107 6.703515 3.944273 3.303278 5.328087 5.491073 6.228983 5.897265 5.186966 6.341905 0.000000 4.373328 7.925772 2.912057 3.010992 3.365351 3.283725 3.865297 2.170467 3.085141 7.017013 6.568675 3.486074 3.060832 5.118878 5.212516 6.012692 5.528588 4.765482 6.072507 0.974136 0.000000 3.604573 8.317748 4.048433 2.996502 3.005080 3.310294 3.837461 2.140164 2.680292 7.365488 7.064547 4.411856 3.743492 4.968705 5.303695 5.808603 5.968813 5.379459 6.459579 0.972260 1.547246 0.000000 2.687561 8.395706 4.981859 3.729076 3.183102 2.852168 3.158827 3.278294 1.910556 7.455818 7.414581 5.211695 4.545382 4.081705 4.736867 4.729041 5.859031 5.566803 6.377419 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4.117878 6.942238 3.038819 2.154458 3.079665 2.907792 6.003679 5.305242 6.795938 4.312034 3.750759 3.851178 5.619169 5.606989 6.194171 7.028890 6.488384 7.897338 3.477343 3.202819 2.789960 5.685617 6.435841 6.038675 5.513155 4.728567 6.296632 1.903258 2.319783 2.587512 0.974576 1.544527 5.541386 0.000000 0.986627 5.913703 5.368004 3.166071 2.220003 4.635955 4.116129 3.687785 4.208600 5.051090 5.318723 4.942918 4.176641 3.296830 3.630492 3.843646 4.545914 4.631356 4.550420 4.817345 5.216274 4.418828 3.518036 2.533148 3.957759 3.587666 3.924136 3.816595 5.831709 6.756829 5.342504 1.703306 2.260526 2.471383 4.562600 3.934793 5.167329 5.844910 5.689059 1.581099 5.476029 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7639,2.1077,.1908;-4.1773,-1.0665,1.8951;.9333,-2.5527,-.034;.1297,.0563,-1.5527;.2875,.8142,-.9462;3.3313,-.2554,1.3542;2.574,.0418,1.8945;.9997,-.107,-1.9962;3.5071,.4841,.7459;-3.3832,-.7894,1.4281;-3.2297,-1.4561,.7024;.0217,-2.2102,.0065;.0549,-1.3907,-.537;1.0147,.778,2.5916;.2917,.0789,2.5987;1.0553,1.1501,3.4776;-.7579,-1.121,2.4282;-.4613,-1.625,1.6402;-1.6966,-.9218,2.2536;2.6634,-.4395,-2.3265;2.8572,-1.2033,-1.7538;3.0947,.3189,-1.8973;3.3017,1.7889,-.6346;2.3958,2.1056,-.4028;3.8544,2.567,-.7512;-3.3272,1.4668,-.3065;-3.4033,.7966,.3973;-3.1382,.9572,-1.1147;2.8318,-2.3563,-.2019;3.4687,-3.0646,-.0677;3.0514,-1.6434,.4572;-1.5352,3.4401,-.0597;-2.2451,2.7511,-.1183;-1.9441,4.2513,.2503;-2.3829,-.2231,-2.3949;-1.4178,-.0686,-2.2367;-2.5351,-.1299,-3.3399;-2.7281,-2.3861,-.5917;-1.7982,-2.6351,-.4415;.7765,1.7493,1.1033;-2.7053,-1.788,-1.3608;.001,2.731,.1365; 0.3876064 0.2572029 0.2361793 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= 798 RedAO= T EigKep= 8.82D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70704953715 -1070.73559513454 -0.028545597393 -1070.73574849458 -0.000153360039 -1070.73583773480 -0.000089240212 -1070.73585415236 -0.000016417566 -1070.73585472615 -0.000000573787 -1070.73585478772 -0.000000061569 -1070.73585479750 -0.000000009781 -1070.73585479760 -0.000000000102 -1070.73585479766 -0.000000000063 -1070.73585480 10 1.067125058167e+03 -5.119449680490e+03 1.688413719255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 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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1.91345 1.92961 1.93956 1.96239 1.97606 1.99484 2.00953 2.03186 2.03869 2.04361 2.07664 2.08789 2.09590 2.10652 2.12563 2.12988 2.14524 2.15542 2.16917 2.19202 2.20510 2.23023 2.24467 2.25939 2.26950 2.27538 2.30116 2.31518 2.32381 2.32890 2.35450 2.42105 2.68487 2.70037 2.70843 2.71463 2.72835 2.74166 2.74904 2.75391 2.76839 2.78962 2.79927 2.81615 2.81749 2.83170 2.84611 2.85310 2.87931 2.88636 2.89332 2.90899 2.94792 2.97643 2.99163 3.00018 3.02047 3.06028 3.08162 3.10724 3.12223 3.13852 3.16162 3.17348 3.17551 3.18781 3.20268 3.20854 3.21558 3.22043 3.22387 3.22977 3.23584 3.24355 3.26055 3.27925 3.28464 3.28888 3.30672 3.31295 3.32014 3.33144 3.33743 3.34696 3.35681 3.36340 3.37046 3.37817 3.38473 3.38898 3.39299 3.39889 3.40194 3.41273 3.41687 3.42367 3.43006 3.43432 3.44010 3.44541 3.45064 3.45695 3.45848 3.46108 3.46974 3.47547 3.48387 3.49107 3.49435 3.49950 3.50967 3.51131 3.51792 3.52511 3.53337 3.53456 3.54297 3.54372 3.55419 3.56291 3.56931 3.58146 3.58729 3.59565 3.60314 3.61385 3.61652 3.64196 3.65850 3.68626 3.80563 3.81107 3.81534 3.82324 3.82954 3.86157 3.88017 3.90986 3.91850 3.95611 3.97611 3.98569 3.99723 4.00535 4.01765 4.03345 4.04144 4.04966 4.05570 4.07493 4.10087 4.11976 4.13120 4.13475 4.15283 4.15543 4.15842 4.16837 4.17338 4.17883 4.18714 4.20238 4.21367 4.22874 4.24602 4.24954 4.25863 4.26986 4.28565 4.29971 4.30450 4.32416 4.32851 4.33303 4.33613 4.34899 4.35647 4.36307 4.37017 4.38372 4.39068 4.39841 4.41568 4.43547 4.45418 4.47727 4.63659 4.64100 4.64407 4.64852 4.65332 4.66065 4.69963 4.70537 4.73751 4.74565 4.75446 4.76130 4.77547 4.78010 4.82374 4.83454 4.84239 4.84950 4.86092 4.86644 4.87649 4.88632 4.89614 4.90386 4.91117 4.91316 4.92058 4.95100 5.05264 5.06694 5.08338 5.10190 5.11310 5.12309 5.13143 5.14322 5.15227 5.15810 5.16206 5.16793 5.17244 5.18649 5.19252 5.20107 5.20623 5.21210 5.22094 5.23262 5.24024 5.24654 5.25409 5.25718 5.26073 5.26399 5.27268 5.27403 5.28067 5.29011 5.30069 5.30316 5.31094 5.31299 5.32290 5.32372 5.32958 5.34448 5.34832 5.35225 5.36267 5.36999 5.37406 5.38466 5.38576 5.39444 5.40405 5.40457 5.41030 5.42331 5.43085 5.43834 5.44440 5.44667 5.45021 5.45579 5.46202 5.47244 5.47616 5.49109 5.49544 5.50318 5.50854 5.51564 5.53382 5.53587 5.54127 5.54504 5.54915 5.55483 5.56616 5.57206 5.57246 5.57879 5.58502 5.59062 5.59714 5.59771 5.60816 5.60932 5.61679 5.61845 5.62737 5.63024 5.63584 5.64375 5.65321 5.67327 5.67963 5.68522 5.70202 5.73218 5.73431 5.74419 5.75690 5.76702 5.76857 5.77279 5.78704 5.79222 5.80237 5.81887 5.83050 5.83850 5.86630 5.87762 5.89000 5.90540 5.93189 5.93393 5.94062 5.97943 6.89184 6.92684 6.93492 6.95450 6.95963 6.96738 6.97858 6.99592 6.99833 7.00612 7.01222 7.01281 7.01849 7.02034 7.03278 7.03663 7.04720 7.07059 7.07450 7.07653 7.08517 7.09403 7.11122 7.12697 7.14165 7.14773 7.17376 7.19432 14.34615 14.35038 14.35461 14.35743 14.36239 14.37471 14.38144 14.38899 14.39217 14.39698 14.40228 14.40289 14.40552 14.40811 14.41284 14.41821 14.41954 14.42286 14.42804 14.43327 14.43677 14.44157 14.44440 14.44680 14.45573 14.45638 14.46329 14.46696 14.47048 14.47581 14.47764 14.47795 14.48978 14.49047 14.49748 14.50205 14.50643 14.50991 14.51775 14.53033 14.54129 14.57406 14.66316 14.66655 14.67031 14.67261 14.67438 14.68101 14.68183 14.68853 14.69619 14.69669 14.69903 14.70144 14.71053 14.71892 15.02397 15.03741 15.04160 15.04447 15.04663 15.06428 15.07262 15.08012 15.08439 15.08564 15.08786 15.08856 15.09770 15.10897 50.00877 50.01444 50.02047 50.02700 50.03242 50.03979 50.04722 50.05829 50.07179 50.07761 50.08258 50.09052 50.10745 50.16268 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 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 H H -0.834188 0.254989 0.359674 -0.882471 0.420599 -0.692864 0.372082 0.447995 0.325406 -0.764843 0.486120 -0.812552 0.476812 -0.790971 0.530030 0.256535 -0.788092 0.396083 0.389304 -0.646028 0.331696 0.310181 -0.664790 0.390317 0.267745 -0.711224 0.382079 0.338220 -0.735787 0.264781 0.475521 -0.718084 0.474789 0.231268 -0.714046 0.457341 0.262055 -0.648803 0.306745 0.399230 0.333575 0.463568 -0.00000 0.9141 2.3642 1.0649 2.7493 -86.6440 -85.0130 -88.6615 0.7071 -0.3983 3.8984 0.1288 1.7598 -1.8887 0.7071 -0.3983 3.8984 12.5291 46.8853 7.9509 53.5190 3.0063 13.7156 -48.5955 24.0900 14.6363 -2.1547 -3037.6792 -1470.1230 -1177.7474 108.8070 -196.1339 -177.0109 29.9903 170.3973 75.7314 -647.7695 -724.7567 -526.0305 -60.7781 -59.6155 44.0458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7358548 RMSD=1.181e-09 Dipole=-0.7153838,-0.603725,0.5419855 Quadrupole=-1.1337753,1.2536624,-0.1198871,2.4829873,-1.7292729,-0.1405931 PG=C01 [X(H28O14)] 0 -1.9159153736 -0.752551151 0.9064316699 0 2.1523151973 -2.6499733487 -3.2463968871 0 2.2219398728 1.4009390014 0.7076145575 0 -0.6822168992 1.3242020996 -0.4409913884 0 -1.1453648429 0.5612296913 -0.0279892212 0 0.4454370744 0.151441534 3.5777888065 0 0.4670065686 -0.6940787781 3.0894167 0 -0.7981732497 2.0737989258 0.1952707503 0 -0.4893004039 0.4230105516 3.5619890956 0 1.6333561033 -2.0876177392 -2.6633042663 0 1.9345988504 -1.1507731435 -2.8253999259 0 2.0174145013 0.9018153489 -0.1042391406 0 1.0499665877 1.0354081239 -0.2240370539 0 0.2316453434 -2.1367617739 1.9393773335 0 0.9435976021 -2.1149989183 1.2293937767 0 0.2435052988 -3.0186235296 2.3231047586 0 2.0732386493 -1.8558814837 0.1214918855 0 2.187057318 -0.8821138116 0.0791432344 0 1.9158085724 -2.1253966503 -0.8025028857 0 -0.7941238604 3.0806413704 1.6002436552 0 0.1115421225 2.9807044501 1.9448045479 0 -1.3561178625 2.5640734756 2.2024151788 0 -2.2099921806 0.9763722562 2.9429302839 0 -2.3150077888 0.3290655648 2.2049036535 0 -3.020737085 0.9535619949 3.4594517735 0 -1.121909108 -1.5322472396 -3.1131774315 0 -0.2219488972 -1.8768449592 -2.9657521931 0 -1.000315029 -0.5776123925 -3.2631975696 0 1.7858570743 2.1389876682 2.4211158713 0 2.4209582672 2.5427769529 3.0200897804 0 1.3784446202 1.3722677745 2.9080348395 0 -2.999678804 -1.9066751964 -1.2423776793 0 -2.3245966366 -1.829152986 -1.9636386387 0 -3.5734380017 -2.6444119194 -1.4611183337 0 -0.5136188362 1.249591892 -3.099306694 0 -0.6875579101 1.3978223683 -2.1359432488 0 -0.9617214412 1.9511357806 -3.5808154378 0 2.2132714055 0.4953265389 -2.8875338257 0 2.4070973133 0.8026120432 -1.9834451642 0 -1.2252017675 -1.3682154256 1.2308422921 0 1.3581730952 0.9051907897 -3.112515328 0 -2.4289432237 -1.2337640834 0.2145721649