Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF180 water EM64L-G16RevC.01 5-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 scrf=(smd,Solvent=Water) 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:2.5442,1.3731,-2.7672;-2.3753,2.3981,2.4812;-1.41,-.8299,-2.0592;-1.9384,-1.564,-.6319;-2.2324,-2.4749,-.736;-1.1538,-.7842,3.4597;-1.5128,.0757,3.1795;-2.6591,-1.0992,-.1241;-.571,-1.0295,2.7209;-2.1603,1.5359,2.113;-1.3369,1.6586,1.5855;-.9988,-.37,-2.8279;-1.6349,-.4302,-3.5472;-.054,2.0687,-1.9041;.8652,1.9684,-2.2129;-.4945,1.268,-2.2501;-3.7745,-.3646,.8489;-3.2893,.3886,1.2363;-3.7804,-1.0279,1.5718;2.7045,2.1917,1.439;2.8453,1.7322,2.2724;1.7678,1.9991,1.2083;1.6654,-1.1558,-3.1439;1.919,-1.4525,-2.25;.7099,-.9656,-3.079;3.8957,.5975,-.449;3.541,.9551,-1.2847;3.5023,1.1681,.2472;.2286,-1.165,1.0073;1.0494,-1.4167,.53;-.515,-1.3952,.4124;-3.4564,-2.1764,2.9107;-4.072,-1.9212,3.6045;-2.6117,-1.7405,3.1604;2.4555,-1.6399,-.4739;3.0323,-.8328,-.4072;3.021,-2.3883,-.2589;.1577,1.5413,.7353;.063,1.7384,-.2295;2.949,1.7323,-3.5627;.2262,.5592,.7996;2.2587,.4561,-3.0002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520744/Gau-226121.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520744/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF180/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF180 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 12 14 14 14 17 17 19 20 20 20 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 27 40 42 10 4 12 5 8 31 7 9 34 10 17 29 11 18 38 13 16 25 15 16 39 18 19 32 21 22 28 38 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8656 1.8347 0.9621 0.9884 0.9618 1.6897 0.9857 0.9628 0.9966 1.7735 0.973 0.9724 1.7691 1.9207 1.6525 1.8958 0.9855 1.8329 1.7235 0.9621 1.8087 1.8268 0.9748 0.9772 1.7109 0.9761 0.9812 1.7935 0.962 0.9837 1.7621 1.7394 0.9754 0.9764 1.7236 1.8647 0.9757 0.9823 1.6712 0.9823 0.9797 1.7367 1.7421 0.962 0.9828 0.9942 0.9624 0.9893 0.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 27 27 40 3 3 3 5 5 8 7 7 9 6 6 2 2 2 7 7 11 3 3 3 13 13 16 15 15 16 8 8 18 21 21 22 24 24 25 27 27 28 9 9 9 30 30 31 19 19 33 24 24 24 30 30 36 11 11 11 22 22 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 5 8 31 8 31 31 9 34 34 10 29 7 11 18 11 18 18 13 16 25 16 25 25 16 39 39 18 19 19 22 28 28 25 42 42 28 36 36 30 31 41 31 41 41 33 34 34 30 36 37 36 37 37 22 39 41 39 41 41 108.7588 120.3477 96.0959 121.6344 97.8213 105.8365 114.5301 116.9928 101.8301 105.9901 113.505 103.6529 103.0199 97.1758 103.2322 162.969 163.237 122.9745 106.2654 127.3363 96.3227 89.8486 109.6689 106.1424 106.8397 110.2015 118.676 119.6899 94.4923 103.2127 103.0463 102.6626 103.9635 97.8928 103.4355 104.424 104.0158 99.1342 104.6483 96.8064 98.5755 104.389 98.4713 105.8113 144.0883 104.2161 92.0982 106.1964 101.3872 99.1841 104.6524 93.493 104.4261 107.6851 98.5825 117.3828 109.0025 116.4341 105.9895 130.592 112.6154 95.4997 107.5381 100.372 105.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 1 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 1 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 42 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 42 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 23 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 23 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 2 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6509 172.5659 180.781 177.5456 178.109 175.9935 177.0335 179.2719 176.4749 171.6262 176.6918 173.8569 177.8227 174.8339 178.183 180.4895 184.7775 171.5694 177.9163 181.1778 188.7983 192.7908 169.0552 167.8004 169.6301 176.3705 192.3574 188.5862 169.6185 178.7679 173.0707 171.6844 185.6783 173.3444 178.4577 178.4739 184.0201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 27 27 40 40 42 42 15 15 27 27 40 40 15 15 40 40 42 42 5 5 5 8 8 8 31 31 31 3 3 5 5 31 31 3 3 3 5 5 5 8 8 8 9 34 7 34 7 7 9 9 6 6 6 6 6 6 2 2 7 7 11 11 2 2 2 7 7 7 18 18 18 3 3 13 13 25 25 3 3 13 13 16 16 15 15 15 16 16 16 8 8 18 18 21 21 22 22 21 21 21 28 28 28 25 25 25 42 42 42 27 27 27 28 28 28 9 9 9 31 31 31 41 41 41 9 9 9 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 7 7 7 9 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 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 7 7 9 9 32 32 32 32 10 10 10 29 29 29 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 26 26 26 26 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 16 39 16 39 16 39 24 25 24 25 24 25 28 36 28 36 28 36 13 16 25 13 16 25 13 16 25 18 19 18 19 18 19 9 30 41 9 30 41 9 30 41 10 10 29 29 19 33 19 33 2 11 18 30 31 41 8 19 8 19 8 19 22 39 41 22 39 41 22 39 41 15 39 15 39 15 39 24 42 24 42 24 42 11 22 41 11 22 41 33 34 33 34 27 36 27 36 11 39 41 11 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 11 22 39 11 22 39 11 22 39 -109.261 -5.0995 100.0664 -155.7721 -10.3732 93.7883 -93.1876 12.1702 15.8688 121.2265 142.5116 -112.1306 -28.5095 77.8837 120.5984 -133.0083 -126.1766 -19.7834 53.5704 -177.9408 -78.6574 -73.6716 54.8172 154.1006 175.5502 -55.961 43.3224 -71.6137 -177.0301 157.0756 51.6592 38.6191 -66.7974 149.1608 -47.5163 56.0874 -86.094 77.2289 -179.1674 28.3444 -168.3327 -64.729 31.446 -73.9748 -23.7262 76.998 31.9394 -72.8637 -72.5633 -177.3665 -173.167 -59.1004 50.6761 160.0883 -52.7293 47.2935 152.0623 -108.4647 -76.6953 22.7777 18.597 118.0701 56.1929 -90.8689 161.2813 -69.8267 143.1115 35.2618 -159.59 53.3482 -54.5015 125.8639 21.1303 -111.8954 143.371 14.4332 -90.3005 -24.2636 -122.031 -150.1357 112.097 84.3616 -13.4057 179.3312 28.5737 -77.4878 -73.7993 135.4433 29.3818 -178.4697 76.4803 76.7191 -28.331 165.7325 63.2923 58.4584 -43.9818 53.1328 -162.1097 -52.6594 159.3717 -55.8707 53.5795 -1.7478 -113.4182 134.7168 96.8825 -14.7879 -126.6529 13.1594 -97.3045 134.3547 120.0315 9.5677 -118.7732 -179.6975 -75.3404 45.3157 25.9046 130.2617 -109.0822 -75.2975 29.0596 149.7157 -35.1593 97.2926 -149.7415 178.3473 -49.2008 63.765 69.307 -158.2411 -45.2752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1274.9573071800 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= 1.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 36 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00079 0.00204 0.00245 0.00304 0.00356 0.00396 0.00410 0.00445 0.00479 0.00506 0.00537 0.00587 0.00706 0.00772 0.00843 0.00853 0.00946 0.01011 0.01085 0.01223 0.01372 0.01695 0.01882 0.02022 0.02289 0.02490 0.02549 0.02906 0.03017 0.03169 0.03215 0.03324 0.03339 0.03449 0.03550 0.03715 0.03838 0.03856 0.03963 0.04061 0.04101 0.04220 0.04277 0.04340 0.04476 0.04559 0.04641 0.04733 0.04904 0.05034 0.05121 0.05215 0.05290 0.05314 0.05508 0.05532 0.05578 0.05627 0.05634 0.05762 0.05868 0.05955 0.05977 0.06067 0.06135 0.06286 0.06334 0.06491 0.06517 0.06559 0.06603 0.06742 0.06822 0.06849 0.06886 0.07056 0.07176 0.07273 0.07417 0.07617 0.07725 0.07961 0.08006 0.08375 0.08437 0.08707 0.09581 0.10024 0.10131 0.10631 0.15349 0.36767 0.38773 0.40822 0.41236 0.43420 0.45021 0.45294 0.46330 0.46494 0.48008 0.48172 0.48488 0.48884 0.49019 0.49421 0.49705 0.49988 0.50932 0.51188 0.51709 0.52841 0.54893 0.54983 0.55023 0.55031 0.55064 0.55079 0.59066 -4.49061593e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.51561 3.46917 1.82357 1.86892 1.82285 3.28805 1.86210 1.82415 1.87414 3.40586 1.84510 1.84864 3.36975 3.58949 3.26021 3.46991 1.86550 3.45194 3.29948 1.82349 3.43494 3.44977 1.84797 1.85149 3.32594 1.85058 1.85277 3.47463 1.82363 1.86365 3.41005 3.32277 1.84963 1.85085 3.31413 3.47609 1.85003 1.85584 3.27659 1.85520 1.85287 3.33481 3.35301 1.82356 1.86250 1.87216 1.82354 1.86507 1.86386 1.90162 2.11472 1.62843 2.11811 1.72416 1.85430 2.03272 2.07462 1.64758 1.85241 2.05021 1.79546 1.80481 1.72282 1.81866 2.86310 2.92462 2.21061 1.86180 2.20750 1.63802 1.49695 1.96514 1.85393 2.00137 1.92362 2.07816 2.05633 1.53997 1.81561 1.80548 1.73922 1.82838 1.73062 1.81430 1.83395 1.93629 1.72915 1.84060 1.71328 1.77759 1.82960 1.72278 1.87613 2.44185 1.87974 1.50465 1.86995 1.82652 1.79670 1.96780 1.59156 1.83533 1.70568 1.74642 2.12012 1.89423 2.10122 1.85887 2.20182 2.00850 1.69580 1.88781 1.76189 1.83735 3.01901 3.05321 2.98183 3.12620 3.07104 3.10743 3.05054 3.05908 3.17814 3.14055 3.04250 3.07356 3.08729 3.15401 2.99960 3.06931 3.10684 3.20840 2.94839 3.07103 3.13625 3.33966 3.35879 3.02879 2.98327 2.94762 3.10345 3.33929 3.25353 2.96836 3.11406 3.00196 2.92117 3.23072 2.99845 3.10440 3.14544 3.21687 -1.85557 -0.08806 1.78325 -2.73243 -0.12655 1.64096 -1.72532 0.13687 0.17559 2.03778 2.39754 -2.02346 -0.47901 1.41646 2.15328 -2.23443 -2.13986 -0.24439 0.83440 -3.07343 -1.42049 -1.46654 0.90882 2.56176 2.97006 -0.93777 0.71517 -1.06165 -2.92159 2.84513 0.98520 0.69888 -1.16106 2.49688 -0.94054 0.96755 -1.60939 1.23638 -3.13871 0.39838 -3.03904 -1.13095 0.40529 -1.46147 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0.00002 0.00001 -0.00023 -0.00012 -0.00013 -0.00013 -0.00016 -0.00009 -0.00012 -0.00044 -0.00037 -0.00048 -0.00041 -0.00033 -0.00009 0.00001 -0.00011 0.00013 0.00023 -0.00003 0.00011 -0.00015 -0.00005 0.00009 -0.00017 -0.00013 0.00031 0.00039 -0.00017 0.00028 0.00035 -0.00016 -0.00018 -0.00029 0.00020 0.00018 0.00007 0.00016 0.00014 0.00003 0.00009 -0.00061 -0.00026 0.00027 -0.00042 -0.00007 0.00014 -0.00055 -0.00020 3.51571 3.46938 1.82358 1.86895 1.82286 3.28799 1.86212 1.82416 1.87416 3.40575 1.84510 1.84867 3.36970 3.58973 3.26016 3.46977 1.86551 3.45211 3.29955 1.82350 3.43493 3.44975 1.84799 1.85151 3.32607 1.85059 1.85278 3.47470 1.82363 1.86366 3.41015 3.32273 1.84962 1.85086 3.31407 3.47626 1.85003 1.85585 3.27677 1.85522 1.85289 3.33475 3.35280 1.82357 1.86252 1.87216 1.82355 1.86507 1.86388 1.90182 2.11449 1.62831 2.11825 1.72413 1.85427 2.03285 2.07473 1.64743 1.85241 2.04991 1.79565 1.80471 1.72277 1.81864 2.86320 2.92472 2.21086 1.86180 2.20742 1.63794 1.49711 1.96490 1.85394 2.00146 1.92377 2.07792 2.05640 1.53995 1.81561 1.80515 1.73897 1.82833 1.73076 1.81428 1.83397 1.93652 1.72904 1.84061 1.71330 1.77758 1.82962 1.72272 1.87603 2.44162 1.87978 1.50475 1.87001 1.82672 1.79661 1.96790 1.59162 1.83533 1.70525 1.74653 2.12049 1.89415 2.10120 1.85890 2.20122 2.00875 1.69581 1.88820 1.76177 1.83737 3.01902 3.05317 2.98188 3.12615 3.07102 3.10750 3.05041 3.05909 3.17826 3.14061 3.04264 3.07364 3.08755 3.15399 2.99965 3.06924 3.10676 3.20841 2.94856 3.07089 3.13626 3.33975 3.35872 3.02884 2.98309 2.94758 3.10348 3.33940 3.25346 2.96836 3.11406 3.00191 2.92091 3.23062 2.99843 3.10441 3.14574 3.21676 -1.85532 -0.08812 1.78327 -2.73271 -0.12636 1.64084 -1.72565 0.13657 0.17546 2.03768 2.39753 -2.02344 -0.47872 1.41664 2.15370 -2.23412 -2.13946 -0.24410 0.83467 -3.07335 -1.42036 -1.46656 0.90860 2.56159 2.96988 -0.93814 0.71485 -1.06147 -2.92140 2.84500 0.98507 0.69901 -1.16092 2.49703 -0.94061 0.96765 -1.60931 1.23623 -3.13869 0.39843 -3.03920 -1.13095 0.40610 -1.46062 -0.45071 1.34275 0.55590 -1.40514 -1.28137 3.04077 -2.95556 -0.96384 0.99776 2.82374 -0.85472 0.93219 2.62906 -1.88012 -1.34508 0.42893 0.24805 2.02205 1.07410 -1.47756 2.91088 -1.16903 2.56249 0.66774 -2.63497 1.09656 -0.79819 2.17092 0.33593 -1.85839 2.58981 0.24386 -1.59113 -0.45308 -2.21443 -2.61399 1.90784 1.55455 -0.20679 3.10574 0.51500 -1.34468 -1.31487 2.37759 0.51791 -3.05113 1.38868 1.38621 -0.45717 2.90768 1.10698 0.99292 -0.80778 0.81556 -2.96851 -1.05766 2.80408 -0.97999 0.93087 -0.02261 -1.93931 2.34024 1.76976 -0.14694 -2.15058 0.12502 -1.61293 2.33796 2.00043 0.26247 -2.06983 -2.98228 -1.19360 0.95212 0.55897 2.34766 -1.78981 -1.30816 0.48053 2.62625 -0.66883 1.57241 -2.73219 -3.12297 -0.88173 1.09686 1.19890 -2.84305 -0.86446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001797 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.184993e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 12 14 14 14 17 17 19 20 20 20 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 27 40 42 10 4 12 5 8 31 7 9 34 10 17 29 11 18 38 13 16 25 15 16 39 18 19 32 21 22 28 38 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8604 1.8358 0.965 0.989 0.9646 1.74 0.9854 0.9653 0.9918 1.8023 0.9764 0.9783 1.7832 1.8995 1.7252 1.8362 0.9872 1.8267 1.746 0.9649 1.8177 1.8255 0.9779 0.9798 1.76 0.9793 0.9804 1.8387 0.965 0.9862 1.8045 1.7583 0.9788 0.9794 1.7538 1.8395 0.979 0.9821 1.7339 0.9817 0.9805 1.7647 1.7743 0.965 0.9856 0.9907 0.965 0.987 0.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 27 27 40 3 3 3 5 5 8 7 7 9 6 6 2 2 2 7 7 11 3 3 3 13 13 16 15 15 16 8 8 18 21 21 22 24 24 25 27 27 28 9 9 9 30 30 31 19 19 33 24 24 24 30 30 36 11 11 11 22 22 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 5 8 31 8 31 31 9 34 34 10 29 7 11 18 11 18 18 13 16 25 16 25 25 16 39 39 18 19 19 22 28 28 25 42 42 28 36 36 30 31 41 31 41 41 33 34 34 30 36 37 36 37 37 22 39 41 39 41 41 108.9551 121.1646 93.3023 121.3589 98.7871 106.2434 116.4664 118.8671 94.3996 106.1353 117.4685 102.8721 103.4081 98.7105 104.2013 164.0438 167.5686 126.6585 106.6735 126.4806 93.8514 85.7689 112.5941 106.2226 114.6702 110.2155 119.07 117.8192 88.2339 104.0265 103.4462 99.6498 104.7584 99.1573 103.952 105.0777 110.941 99.073 105.4585 98.1637 101.8485 104.8286 98.708 107.4946 139.9075 107.7011 86.2101 107.1402 104.6521 102.9436 112.7466 91.1898 105.1566 97.7284 100.0625 121.4739 108.5314 120.3909 106.5052 126.1549 115.0783 97.1624 108.1636 100.949 105.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 1 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 42 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 23 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 2 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.936 170.8464 179.1181 175.9579 178.0428 174.7829 175.2723 182.0938 179.9405 174.3222 176.1019 176.8885 180.7114 171.8642 175.8587 178.009 183.8276 168.9301 175.9571 179.6939 191.3483 192.4443 173.5369 170.9289 168.8861 177.8144 191.3271 186.4138 170.0745 178.4226 171.9999 167.3705 185.1067 171.7984 177.8688 180.2205 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 27 27 40 40 42 42 15 15 27 27 40 40 15 15 40 40 42 42 5 5 5 8 8 8 31 31 31 3 3 5 5 31 31 3 3 3 5 5 5 8 8 8 9 34 7 34 7 7 9 9 6 6 6 6 6 6 2 2 7 7 11 11 2 2 2 7 7 7 18 18 18 3 3 13 13 25 25 3 3 13 13 16 16 15 15 15 16 16 16 8 8 18 18 21 21 22 22 21 21 21 28 28 28 25 25 25 42 42 42 27 27 27 28 28 28 9 9 9 31 31 31 41 41 41 9 9 9 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 7 7 7 9 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 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 7 7 9 9 32 32 32 32 10 10 10 29 29 29 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 26 26 26 26 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 16 39 16 39 16 39 24 25 24 25 24 25 28 36 28 36 28 36 13 16 25 13 16 25 13 16 25 18 19 18 19 18 19 9 30 41 9 30 41 9 30 41 10 10 29 29 19 33 19 33 2 11 18 30 31 41 8 19 8 19 8 19 22 39 41 22 39 41 22 39 41 15 39 15 39 15 39 24 42 24 42 24 42 11 22 41 11 22 41 33 34 33 34 27 36 27 36 11 39 41 11 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 11 22 39 11 22 39 11 22 -106.3161 -5.0456 102.1728 -156.5567 -7.2506 94.0198 -98.8536 7.8418 10.0608 116.7563 137.3688 -115.9358 -27.4454 81.1574 123.3738 -128.0234 -122.6051 -14.0023 47.8076 -176.0945 -81.388 -84.0263 52.0715 146.7781 170.1717 -53.7304 40.9761 -60.8283 -167.3945 163.0142 56.448 40.0426 -66.5236 143.0607 -53.8891 55.4367 -92.211 70.8392 -179.835 22.8254 -174.1244 -64.7986 23.2217 -83.7363 -25.8602 76.9028 31.8489 -80.5017 -73.4255 174.2239 -169.2952 -55.18 57.2244 161.8193 -48.9238 53.4622 150.6467 -107.7165 -77.0786 24.5582 14.202 115.8389 61.507 -84.6807 166.7636 -67.003 146.8094 38.2537 -150.986 62.8264 -45.7294 124.3917 19.2323 -106.4613 148.3793 13.9888 -91.1706 -25.9746 -126.8904 -149.7759 109.3084 89.0484 -11.8674 177.95 29.506 -77.0451 -75.3233 136.2326 29.6816 -174.8096 79.5745 79.429 -26.1869 166.6233 63.4463 56.9179 -46.2591 46.7468 -170.0782 -60.5996 160.6683 -56.1567 53.3219 -1.2938 -111.1204 134.0943 101.4028 -8.4238 -123.2091 7.1711 -92.432 133.933 114.6259 15.0228 -118.6122 -170.8631 -68.3779 54.5695 32.0152 134.5004 -102.5522 -74.9613 27.5239 150.4713 -38.3259 90.1271 -156.5281 -178.9483 -50.4953 62.8495 68.6838 -162.8632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0442309849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.4287880 0.2235343 0.1993774 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= 484 484 484 484 484 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= 1.19D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 -5.59818058e-01 -1.42198753e+00 4.08202522e-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 -0.000420241 0.001055721 0.002432232 -0.001077902 0.002486290 0.001048791 -0.000936236 -0.000971338 0.001469532 0.000907854 0.000497091 0.000016411 -0.000733427 -0.002648948 -0.000452155 -0.000414774 -0.001496963 0.002600466 -0.001368933 0.003406277 -0.001208146 0.000201061 -0.000293982 -0.000172488 0.002696540 -0.000776987 -0.003293262 -0.001694112 -0.002896248 0.001079474 0.002086681 0.000532011 -0.001173720 0.002542923 0.001455284 -0.000623069 -0.001791015 -0.000127068 -0.002302344 -0.001187001 0.002756267 0.000495733 0.003340971 0.000125291 -0.001116465 -0.001266886 -0.002607732 -0.001379000 -0.002579873 0.000508527 -0.001106288 0.001436529 0.002624689 0.001192792 -0.000388876 -0.001285665 0.000807901 0.002182018 0.001727989 -0.000767880 0.001028611 -0.000784674 0.003416101 -0.003112285 -0.000362729 -0.000923479 0.001130757 -0.000433555 -0.001873159 0.001103851 -0.001102142 0.002963248 -0.003244740 0.000588682 0.000085673 0.002394431 -0.000753013 0.000738913 -0.000997837 0.001225427 -0.002863919 -0.000022826 0.001324120 0.001008074 0.000238434 0.000037356 0.003312972 0.000688915 -0.000252924 -0.000800836 -0.001286816 -0.000726482 -0.001428860 -0.000925717 -0.001972065 -0.001883686 -0.002539182 -0.000052657 0.002493526 0.002534716 0.000905218 0.000825484 -0.001311497 -0.000168775 -0.001338351 0.000348592 -0.000161079 -0.000047545 0.001363782 -0.002460419 0.000537119 0.000019209 0.001230860 0.000555601 0.000069866 0.000204222 0.000227162 0.001338156 0.001535835 -0.002117368 -0.000301976 -0.000895569 0.000389263 -0.000051741 -0.000996139 -0.000824449 0.003416101 0.001569981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74422588339 -1070.74422612784 -0.000000244451 -1070.74422612713 0.000000000706 -1070.74422613110 -0.000000003973 -1070.74422613117 -0.000000000067 -1070.74422613 5 1.067091649674e+03 -5.064547678800e+03 1.660053069747e+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) PT33369.900S Tue Nov 5 08:00:12 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 -0.757998 0.351831 0.436868 -0.786249 0.329929 -0.670293 0.331332 0.442649 0.355724 -0.762492 0.402000 -0.778019 0.346267 -0.762728 0.376622 0.381978 -0.744317 0.372290 0.389208 -0.743147 0.307620 0.415822 -0.738594 0.372169 0.385605 -0.763130 0.356698 0.418776 -0.841659 0.435157 0.406286 -0.751563 0.319496 0.411372 -0.771544 0.424201 0.338403 -0.900223 0.471368 0.339728 0.448007 0.404550 -0.00000 -19.13043 -19.12949 -19.12851 -19.12773 -19.12690 -19.12125 -19.12072 -19.11752 -19.11663 -19.11575 -19.11481 -19.11397 -19.11372 -19.11258 -1.02987 -1.02359 -1.02224 -1.01831 -1.01533 -1.01252 -1.01047 -1.00882 -1.00320 -0.99958 -0.99506 -0.99411 -0.99083 -0.98826 -0.54495 -0.54262 -0.54137 -0.54021 -0.53714 -0.53173 -0.53122 -0.52960 -0.52774 -0.52554 -0.52257 -0.52073 -0.52023 -0.51829 -0.44271 -0.43774 -0.43347 -0.42377 -0.41178 -0.41006 -0.40201 -0.39837 -0.39491 -0.39172 -0.38340 -0.37925 -0.37479 -0.36224 -0.33179 -0.32964 -0.32820 -0.32676 -0.32608 -0.32260 -0.32128 -0.32035 -0.31895 -0.31805 -0.31726 -0.31546 -0.31474 -0.31415 -0.00055 0.02565 0.03435 0.04513 0.05304 0.06110 0.07253 0.07936 0.08406 0.09431 0.10232 0.10944 0.11114 0.11490 0.11981 0.12131 0.12362 0.13491 0.13929 0.14381 0.14516 0.15482 0.15853 0.16048 0.16290 0.17023 0.17949 0.18289 0.18392 0.18590 0.18858 0.19366 0.19632 0.20370 0.20626 0.20957 0.21320 0.22088 0.22239 0.22739 0.23323 0.23645 0.24106 0.24162 0.24614 0.24791 0.25104 0.26004 0.26432 0.26814 0.27110 0.27413 0.27710 0.27824 0.28218 0.28593 0.28742 0.28880 0.29362 0.29655 0.30170 0.30423 0.30767 0.31453 0.32215 0.32534 0.32728 0.33485 0.35689 0.36319 0.36880 0.38464 0.41541 0.41967 0.44170 0.44863 0.45408 0.46292 0.46806 0.47987 0.49013 0.50184 0.51197 0.51710 0.52523 0.53323 0.53940 0.54641 0.55474 0.55736 0.56360 0.56580 0.57555 0.58616 0.58840 0.59176 0.59691 0.60346 0.61091 0.62390 0.62655 0.64122 0.64501 0.65196 0.66345 0.66985 0.67668 0.68578 0.69291 0.69949 0.71752 0.72973 0.93731 0.94418 0.96452 0.97306 0.97611 0.98272 0.99497 0.99726 1.00055 1.00767 1.01668 1.02138 1.02321 1.02647 1.03571 1.04393 1.04773 1.05256 1.05368 1.05851 1.06671 1.07268 1.07584 1.08089 1.08296 1.08640 1.09089 1.09611 1.09952 1.10874 1.11749 1.12020 1.12535 1.12833 1.13994 1.14660 1.15004 1.15616 1.16019 1.16959 1.19337 1.20490 1.22363 1.23852 1.25762 1.25967 1.26367 1.27920 1.28450 1.28460 1.30024 1.30686 1.31323 1.32395 1.32609 1.33554 1.34008 1.34082 1.35449 1.36329 1.37715 1.38712 1.39134 1.39783 1.40698 1.41199 1.42006 1.43352 1.43700 1.44151 1.45437 1.46680 1.47326 1.47988 1.48824 1.49417 1.50169 1.52691 1.53025 1.53576 1.55316 1.55471 1.57133 1.58444 1.59287 1.60015 1.60936 1.62075 1.62508 1.62638 1.63708 1.64869 1.67261 1.68563 1.68768 1.70668 1.71535 1.71764 1.72848 1.72956 1.74426 1.76438 1.77609 1.78121 1.78949 1.80009 1.81189 1.81550 1.83163 1.84514 1.85540 1.87821 2.03398 2.03809 2.04154 2.04512 2.04896 2.05486 2.06135 2.18659 2.21866 2.24367 2.24956 2.26775 2.28930 2.30002 2.31082 2.31437 2.33420 2.34623 2.36348 2.36698 2.37421 2.39599 2.41836 2.43752 2.44835 2.45490 2.48161 2.50893 2.54318 2.56182 2.57526 2.58104 2.58512 2.59744 2.60796 2.67977 2.69111 2.70566 2.71366 2.72219 2.72833 2.73039 2.74162 2.75039 2.76264 2.76516 2.77996 2.79424 2.81017 2.82107 2.83171 2.84422 2.87476 2.88071 2.89719 2.91110 3.06610 3.07102 3.07484 3.08124 3.08736 3.08833 3.09198 3.09846 3.10287 3.10683 3.11452 3.11903 3.12347 3.12594 3.13895 3.14816 3.15124 3.15520 3.16205 3.16613 3.16776 3.17248 3.17304 3.17969 3.18681 3.19250 3.20203 3.21161 3.30090 3.30392 3.30427 3.30977 3.31617 3.32103 3.32493 3.33243 3.33558 3.34216 3.35623 3.37054 3.38054 3.39441 3.68689 3.69260 3.70207 3.71942 3.72538 3.72936 3.73114 3.73506 3.74189 3.74784 3.75438 3.76014 3.76893 3.79295 3.90724 3.91379 3.92117 3.92430 3.92795 3.93105 3.93374 3.93825 3.94097 3.94674 3.94993 3.96040 3.98469 4.00668 5.00314 5.00605 5.01295 5.01889 5.02323 5.03217 5.03921 5.04300 5.05541 5.06267 5.06928 5.07701 5.12564 5.20127 5.36515 5.37385 5.39154 5.42141 5.43015 5.44724 5.45540 5.46235 5.46861 5.48161 5.49158 5.50972 5.51719 5.54235 5.65492 5.65649 5.66856 5.67451 5.67484 5.68576 5.68940 5.70402 5.70595 5.72688 5.74098 5.75227 5.78256 5.78822 49.87079 49.88863 49.89954 49.90340 49.90871 49.92090 49.92665 49.93624 49.93758 49.94256 49.96007 49.96238 49.97027 49.98859 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 -0.750516 0.355398 0.428702 -0.766040 0.332376 -0.689458 0.333021 0.422113 0.370911 -0.765993 0.400049 -0.773094 0.348967 -0.772646 0.376752 0.388988 -0.738369 0.379927 0.375875 -0.741498 0.309887 0.409898 -0.766152 0.388235 0.394459 -0.762968 0.362935 0.408997 -0.839004 0.444886 0.400406 -0.752378 0.324713 0.403962 -0.768501 0.411903 0.347314 -0.861681 0.454408 0.342654 0.427873 0.402689 -0.00000 -5.02368421e-01 -1.49917899e+00 5.24660500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2769 -3.8105 1.3336 4.2343 -100.9488 -90.5568 -96.7022 -13.9698 6.0748 -2.4086 -4.8795 5.5125 -0.6330 -13.9698 6.0748 -2.4086 -13.8257 -77.6463 44.7888 -40.8521 0.6348 -44.7025 3.4379 12.8743 -8.8949 51.2220 -3505.5868 -1447.9634 -994.8778 -460.2794 -210.7954 -12.8626 85.2528 234.2583 -56.6479 -1216.4513 -936.1864 -481.3629 -41.2611 -29.5969 -37.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7442261 5.065E-9 7.752E-6 -7.1814287,-2.1050028,9.2864315,-6.1568867,-1.454255,5.9518669 C01 [X(H28O14)] -0.9153461 -1.1416845 -0.7961647 0.000004770 0.000001294 0.000013040 0.000002156 0.000003350 0.000004129 -0.000005816 0.000000691 0.000007577 -0.000003235 0.000010333 -0.000004085 -0.000002509 0.000003596 -0.000000261 -0.000004006 0.000010994 0.000009840 0.000016240 0.000007528 -0.000006049 -0.000008159 0.000009084 0.000006530 -0.000006499 -0.000025582 -0.000013498 0.000002705 0.000004251 0.000019572 0.000011550 -0.000002293 -0.000003029 0.000013832 0.000013333 -0.000001066 -0.000007894 0.000011233 -0.000001088 -0.000001505 0.000007691 0.000009738 0.000019940 -0.000002206 -0.000003328 -0.000003392 -0.000000784 -0.000003211 -0.000004302 0.000013783 -0.000002591 0.000001151 0.000010335 -0.000001999 0.000006343 0.000003372 -0.000008108 0.000010643 -0.000012069 0.000000942 0.000006162 -0.000009740 0.000003755 -0.000005454 -0.000003539 0.000002824 0.000005525 0.000001943 0.000001117 -0.000012278 -0.000002108 -0.000013330 -0.000008894 0.000001968 0.000001211 0.000005302 -0.000013173 -0.000002487 -0.000002628 -0.000004436 -0.000006200 0.000001284 -0.000007416 0.000004161 0.000006064 0.000004414 0.000016419 -0.000002117 -0.000004434 -0.000007396 -0.000014334 -0.000007756 -0.000012955 -0.000011113 0.000005259 -0.000000496 -0.000001740 -0.000000623 0.000003601 -0.000004097 0.000003989 -0.000004221 0.000004892 -0.000011522 0.000000848 -0.000007327 -0.000004886 -0.000002431 -0.000010521 -0.000010301 -0.000000558 0.000006250 -0.000012096 0.000002721 0.000009674 0.000003756 -0.000003898 -0.000000712 0.000000670 -0.000003716 -0.000003537 0.000009989 -0.000000199 -0.000002410 -0.000007893 -0.000001824 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:2.6792,1.3779,-2.7402;-2.4678,2.469,2.3947;-1.5184,-.7916,-2.0894;-2.1088,-1.6426,-.6913;-2.4319,-2.5402,-.8386;-1.0394,-.6719,3.3056;-1.4646,.1673,3.0442;-2.7792,-1.2004,-.1093;-.5276,-.924,2.5109;-2.2141,1.6036,2.0525;-1.401,1.7408,1.5098;-1.0613,-.3073,-2.8157;-1.6367,-.3733,-3.5876;.0521,2.129,-2.029;.9829,2.0033,-2.3013;-.399,1.3185,-2.3442;-3.8373,-.4243,1.0106;-3.3318,.3482,1.3372;-3.7853,-1.0694,1.7472;2.6333,2.166,1.5514;2.7105,1.7936,2.4383;1.7056,1.9786,1.2743;1.6103,-1.1123,-3.0637;1.88,-1.44,-2.1817;.6584,-.8967,-2.9822;3.9164,.5901,-.3527;3.5761,.953,-1.1958;3.5027,1.1441,.3447;.1595,-1.1813,.8276;.9927,-1.4631,.3916;-.5789,-1.4525,.2424;-3.3084,-2.2286,3.0924;-3.8347,-2.1086,3.8923;-2.4746,-1.729,3.2553;2.5144,-1.7332,-.4802;3.0874,-.9327,-.3688;3.0668,-2.4968,-.273;.1124,1.5626,.6575;.0828,1.7965,-.3009;3.1464,1.7057,-3.5183;.1528,.5775,.6833;2.3482,.4762,-2.9756; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF180 water 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:2.6792,1.3779,-2.7402;-2.4678,2.469,2.3947;-1.5184,-.7916,-2.0894;-2.1088,-1.6426,-.6913;-2.4319,-2.5402,-.8386;-1.0394,-.6719,3.3056;-1.4646,.1673,3.0442;-2.7792,-1.2004,-.1093;-.5276,-.924,2.5109;-2.2141,1.6036,2.0525;-1.401,1.7408,1.5098;-1.0613,-.3073,-2.8157;-1.6367,-.3733,-3.5876;.0521,2.129,-2.029;.9829,2.0033,-2.3013;-.399,1.3185,-2.3442;-3.8373,-.4243,1.0106;-3.3318,.3482,1.3372;-3.7853,-1.0694,1.7472;2.6333,2.166,1.5514;2.7105,1.7936,2.4383;1.7056,1.9786,1.2743;1.6103,-1.1123,-3.0637;1.88,-1.44,-2.1817;.6584,-.8967,-2.9822;3.9164,.5901,-.3527;3.5761,.953,-1.1958;3.5027,1.1441,.3447;.1595,-1.1813,.8276;.9927,-1.4631,.3916;-.5789,-1.4525,.2424;-3.3084,-2.2286,3.0924;-3.8347,-2.1086,3.8923;-2.4746,-1.729,3.2553;2.5144,-1.7332,-.4802;3.0874,-.9327,-.3688;3.0668,-2.4968,-.273;.1124,1.5626,.6575;.0828,1.7965,-.3009;3.1464,1.7057,-3.5183;.1528,.5775,.6833;2.3482,.4762,-2.9756; Optimization 14H2O CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/water/CONF180/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 12 14 14 14 17 17 19 20 20 20 22 23 23 23 24 26 26 26 29 29 29 30 32 32 35 35 38 38 15 27 40 42 10 4 12 5 8 31 7 9 34 10 17 29 11 18 38 13 16 25 15 16 39 18 19 32 21 22 28 38 24 25 42 35 27 28 36 30 31 41 35 33 34 36 37 39 41 1.8604 1.8358 0.965 0.989 0.9646 1.74 0.9854 0.9653 0.9918 1.8023 0.9764 0.9783 1.7832 1.8995 1.7252 1.8362 0.9872 1.8267 1.746 0.9649 1.8177 1.8255 0.9779 0.9798 1.76 0.9793 0.9804 1.8387 0.965 0.9862 1.8045 1.7583 0.9788 0.9794 1.7538 1.8395 0.979 0.9821 1.7339 0.9817 0.9805 1.7647 1.7743 0.965 0.9856 0.9907 0.965 0.987 0.9863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 27 27 40 3 3 3 5 5 8 7 7 9 6 6 2 2 2 7 7 11 3 3 3 13 13 16 15 15 16 8 8 18 21 21 22 24 24 25 27 27 28 9 9 9 30 30 31 19 19 33 24 24 24 30 30 36 11 11 11 22 22 39 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 27 40 42 40 42 42 5 8 31 8 31 31 9 34 34 10 29 7 11 18 11 18 18 13 16 25 16 25 25 16 39 39 18 19 19 22 28 28 25 42 42 28 36 36 30 31 41 31 41 41 33 34 34 30 36 37 36 37 37 22 39 41 39 41 41 108.9551 121.1646 93.3023 121.3589 98.7871 106.2434 116.4664 118.8671 94.3996 106.1353 117.4685 102.8721 103.4081 98.7105 104.2013 164.0438 167.5686 126.6585 106.6735 126.4806 93.8514 85.7689 112.5941 106.2226 114.6702 110.2155 119.07 117.8192 88.2339 104.0265 103.4462 99.6498 104.7584 99.1573 103.952 105.0777 110.941 99.073 105.4585 98.1637 101.8485 104.8286 98.708 107.4946 139.9075 107.7011 86.2101 107.1402 104.6521 102.9436 112.7466 91.1898 105.1566 97.7284 100.0625 121.4739 108.5314 120.3909 106.5052 126.1549 115.0783 97.1624 108.1636 100.949 105.2725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 1 4 4 10 1 12 10 17 20 23 12 1 20 29 4 6 26 14 29 1 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 42 3 8 11 15 16 18 19 22 24 25 27 28 30 31 34 36 39 41 42 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 23 12 17 38 14 14 17 32 38 35 23 26 26 35 29 32 35 38 38 23 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 2 20 6 4 20 6 1 5 1 3 9 2 3 3 1 3 2 4 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.936 170.8464 179.1181 175.9579 178.0428 174.7829 175.2723 182.0938 179.9405 174.3222 176.1019 176.8885 180.7114 171.8642 175.8587 178.009 183.8276 168.9301 175.9571 179.6939 191.3483 192.4443 173.5369 170.9289 168.8861 177.8144 191.3271 186.4138 170.0745 178.4226 171.9999 167.3705 185.1067 171.7984 177.8688 180.2205 184.3133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 27 27 40 40 42 42 15 15 27 27 40 40 15 15 40 40 42 42 5 5 5 8 8 8 31 31 31 3 3 5 5 31 31 3 3 3 5 5 5 8 8 8 9 34 7 34 7 7 9 9 6 6 6 6 6 6 2 2 7 7 11 11 2 2 2 7 7 7 18 18 18 3 3 13 13 25 25 3 3 13 13 16 16 15 15 15 16 16 16 8 8 18 18 21 21 22 22 21 21 21 28 28 28 25 25 25 42 42 42 27 27 27 28 28 28 9 9 9 31 31 31 41 41 41 9 9 9 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 7 7 7 9 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 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 23 23 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 7 7 9 9 32 32 32 32 10 10 10 29 29 29 17 17 17 17 17 17 38 38 38 38 38 38 38 38 38 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 32 32 32 32 26 26 26 26 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 16 39 16 39 16 39 24 25 24 25 24 25 28 36 28 36 28 36 13 16 25 13 16 25 13 16 25 18 19 18 19 18 19 9 30 41 9 30 41 9 30 41 10 10 29 29 19 33 19 33 2 11 18 30 31 41 8 19 8 19 8 19 22 39 41 22 39 41 22 39 41 15 39 15 39 15 39 24 42 24 42 24 42 11 22 41 11 22 41 33 34 33 34 27 36 27 36 11 39 41 11 39 41 30 36 37 30 36 37 24 30 37 24 30 37 24 36 37 24 36 37 24 36 37 11 22 39 11 22 39 11 22 39 -106.3161 -5.0456 102.1728 -156.5567 -7.2506 94.0198 -98.8536 7.8418 10.0608 116.7563 137.3688 -115.9358 -27.4454 81.1574 123.3738 -128.0234 -122.6051 -14.0023 47.8076 -176.0945 -81.388 -84.0263 52.0715 146.7781 170.1717 -53.7304 40.9761 -60.8283 -167.3945 163.0142 56.448 40.0426 -66.5236 143.0607 -53.8891 55.4367 -92.211 70.8392 -179.835 22.8254 -174.1244 -64.7986 23.2217 -83.7363 -25.8602 76.9028 31.8489 -80.5017 -73.4255 174.2239 -169.2952 -55.18 57.2244 161.8193 -48.9238 53.4622 150.6467 -107.7165 -77.0786 24.5582 14.202 115.8389 61.507 -84.6807 166.7636 -67.003 146.8094 38.2537 -150.986 62.8264 -45.7294 124.3917 19.2323 -106.4613 148.3793 13.9888 -91.1706 -25.9746 -126.8904 -149.7759 109.3084 89.0484 -11.8674 177.95 29.506 -77.0451 -75.3233 136.2326 29.6816 -174.8096 79.5745 79.429 -26.1869 166.6233 63.4463 56.9179 -46.2591 46.7468 -170.0782 -60.5996 160.6683 -56.1567 53.3219 -1.2938 -111.1204 134.0943 101.4028 -8.4238 -123.2091 7.1711 -92.432 133.933 114.6259 15.0228 -118.6122 -170.8631 -68.3779 54.5695 32.0152 134.5004 -102.5522 -74.9613 27.5239 150.4713 -38.3259 90.1271 -156.5281 -178.9483 -50.4953 62.8495 68.6838 -162.8632 -49.5185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00027 0.00035 0.00057 0.00065 0.00070 0.00079 0.00107 0.00120 0.00144 0.00155 0.00159 0.00170 0.00191 0.00211 0.00227 0.00270 0.00296 0.00314 0.00333 0.00345 0.00372 0.00410 0.00415 0.00449 0.00472 0.00476 0.00516 0.00531 0.00550 0.00572 0.00613 0.00636 0.00667 0.00685 0.00706 0.00733 0.00764 0.00820 0.00837 0.00841 0.00877 0.00913 0.00937 0.00947 0.00957 0.00998 0.01036 0.01040 0.01087 0.01108 0.01124 0.01160 0.01191 0.01194 0.01235 0.01246 0.01269 0.01293 0.01326 0.01332 0.01365 0.01390 0.01437 0.01501 0.01526 0.01543 0.01582 0.01602 0.01639 0.01711 0.01752 0.01838 0.01879 0.01945 0.01969 0.02047 0.02194 0.03414 0.03573 0.03795 0.03938 0.04028 0.04341 0.04444 0.04565 0.04625 0.04679 0.04791 0.05363 0.06111 0.06247 0.30315 0.32680 0.35142 0.35698 0.37944 0.39988 0.40195 0.41197 0.42237 0.42820 0.43190 0.43781 0.43926 0.44090 0.44668 0.45096 0.45348 0.46012 0.46596 0.46934 0.47289 0.52682 0.52692 0.52703 0.52718 0.52756 0.52765 0.52868 Angle between quadratic step and forces= 72.97 degrees. 1 2 3 0.00142660 0.00000214 0.00000000 0.00000227 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.51561 3.46917 1.82357 1.86892 1.82285 3.28805 1.86210 1.82415 1.87414 3.40586 1.84510 1.84864 3.36975 3.58949 3.26021 3.46991 1.86550 3.45194 3.29948 1.82349 3.43494 3.44977 1.84797 1.85149 3.32594 1.85058 1.85277 3.47463 1.82363 1.86365 3.41005 3.32277 1.84963 1.85085 3.31413 3.47609 1.85003 1.85584 3.27659 1.85520 1.85287 3.33481 3.35301 1.82356 1.86250 1.87216 1.82354 1.86507 1.86386 1.90162 2.11472 1.62843 2.11811 1.72416 1.85430 2.03272 2.07462 1.64758 1.85241 2.05021 1.79546 1.80481 1.72282 1.81866 2.86310 2.92462 2.21061 1.86180 2.20750 1.63802 1.49695 1.96514 1.85393 2.00137 1.92362 2.07816 2.05633 1.53997 1.81561 1.80548 1.73922 1.82838 1.73062 1.81430 1.83395 1.93629 1.72915 1.84060 1.71328 1.77759 1.82960 1.72278 1.87613 2.44185 1.87974 1.50465 1.86995 1.82652 1.79670 1.96780 1.59156 1.83533 1.70568 1.74642 2.12012 1.89423 2.10122 1.85887 2.20182 2.00850 1.69580 1.88781 1.76189 1.83735 3.01901 3.05321 2.98183 3.12620 3.07104 3.10743 3.05054 3.05908 3.17814 3.14055 3.04250 3.07356 3.08729 3.15401 2.99960 3.06931 3.10684 3.20840 2.94839 3.07103 3.13625 3.33966 3.35879 3.02879 2.98327 2.94762 3.10345 3.33929 3.25353 2.96836 3.11406 3.00196 2.92117 3.23072 2.99845 3.10440 3.14544 3.21687 -1.85557 -0.08806 1.78325 -2.73243 -0.12655 1.64096 -1.72532 0.13687 0.17559 2.03778 2.39754 -2.02346 -0.47901 1.41646 2.15328 -2.23443 -2.13986 -0.24439 0.83440 -3.07343 -1.42049 -1.46654 0.90882 2.56176 2.97006 -0.93777 0.71517 -1.06165 -2.92159 2.84513 0.98520 0.69888 -1.16106 2.49688 -0.94054 0.96755 -1.60939 1.23638 -3.13871 0.39838 -3.03904 -1.13095 0.40529 -1.46147 -0.45135 1.34221 0.55587 -1.40502 -1.28152 3.04078 -2.95476 -0.96307 0.99875 2.82428 -0.85388 0.93309 2.62928 -1.88001 -1.34528 0.42862 0.24787 2.02177 1.07350 -1.47796 2.91057 -1.16942 2.56231 0.66765 -2.63520 1.09653 -0.79813 2.17105 0.33567 -1.85810 2.58971 0.24415 -1.59123 -0.45334 -2.21465 -2.61408 1.90779 1.55419 -0.20713 3.10581 0.51498 -1.34469 -1.31464 2.37771 0.51804 -3.05100 1.38884 1.38630 -0.45705 2.90813 1.10735 0.99341 -0.80737 0.81589 -2.96842 -1.05766 2.80419 -0.98012 0.93064 -0.02258 -1.93942 2.34039 1.76981 -0.14702 -2.15040 0.12516 -1.61324 2.33757 2.00060 0.26220 -2.07017 -2.98212 -1.19342 0.95242 0.55877 2.34747 -1.78987 -1.30832 0.48038 2.62622 -0.66891 1.57302 -2.73193 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-0.00000 0.00004 0.00012 -0.00050 -0.00007 0.00002 -0.00022 0.00078 0.00001 0.00001 0.00017 0.00003 0.00004 0.00012 -0.00023 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00068 -0.00142 0.00017 0.00072 -0.00011 -0.00001 0.00057 0.00037 -0.00063 0.00007 -0.00056 -0.00001 0.00002 0.00037 -0.00074 0.00059 -0.00009 0.00161 0.00006 -0.00066 0.00037 0.00099 -0.00207 -0.00007 -0.00003 0.00043 -0.00083 0.00024 0.00044 -0.00004 -0.00063 -0.00050 0.00074 -0.00048 -0.00009 0.00003 0.00038 -0.00017 -0.00001 0.00045 -0.00001 0.00003 0.00024 0.00013 -0.00104 0.00013 0.00130 0.00012 0.00053 -0.00051 0.00140 0.00010 0.00002 -0.00064 -0.00002 0.00185 -0.00066 -0.00070 0.00009 -0.00343 0.00208 0.00041 0.00106 -0.00018 0.00016 0.00025 0.00011 -0.00029 -0.00033 -0.00035 0.00044 0.00020 -0.00023 -0.00020 0.00015 0.00030 0.00004 0.00057 -0.00008 -0.00001 -0.00002 -0.00018 0.00033 0.00008 0.00019 0.00012 0.00034 -0.00014 -0.00025 -0.00065 -0.00021 -0.00034 0.00066 0.00031 -0.00011 -0.00015 -0.00018 -0.00095 -0.00047 -0.00011 -0.00023 0.00073 -0.00022 0.00064 0.00002 0.00048 -0.00014 0.00063 0.00001 -0.00114 -0.00105 -0.00044 -0.00035 0.00033 0.00042 0.00033 0.00056 -0.00007 0.00016 0.00010 0.00032 0.00025 -0.00111 -0.00033 -0.00084 -0.00220 -0.00142 -0.00056 -0.00191 -0.00113 -0.00016 -0.00010 -0.00138 -0.00131 -0.00075 -0.00069 0.00182 0.00042 0.00070 0.00192 0.00053 0.00080 0.00163 0.00023 0.00051 0.00552 0.00619 0.00653 0.00671 0.00035 -0.00124 0.00033 -0.00125 -0.00615 -0.00510 -0.00715 -0.00662 -0.00860 -0.00873 -0.00088 -0.00135 0.00180 0.00133 0.00271 0.00225 0.00199 0.00193 0.00112 0.00001 -0.00005 -0.00086 -0.00130 -0.00136 -0.00217 -0.00016 0.00069 -0.00109 -0.00025 -0.00077 0.00007 0.00134 0.00090 0.00078 0.00034 0.00150 0.00105 -0.00108 0.00039 0.00023 -0.00144 0.00003 -0.00013 0.00041 0.00025 -0.00025 -0.00041 -0.00093 -0.00124 -0.00100 -0.00131 -0.00111 -0.00032 0.00004 -0.00085 -0.00006 0.00030 -0.00065 0.00018 -0.00067 -0.00065 0.00019 -0.00067 -0.00006 0.00074 0.00213 0.00007 0.00087 0.00226 -0.00170 -0.00200 -0.00325 0.00049 0.00019 -0.00106 0.00071 0.00041 -0.00084 0.00177 -0.00191 -0.00078 0.00237 -0.00130 -0.00017 0.00215 -0.00152 -0.00039 -0.00092 -0.00015 0.00001 0.00004 0.00000 -0.00012 0.00002 -0.00000 0.00002 -0.00041 0.00001 0.00007 0.00002 -0.00078 -0.00009 -0.00102 0.00002 0.00028 -0.00030 0.00001 -0.00008 -0.00020 0.00008 0.00003 -0.00020 0.00002 -0.00001 0.00019 -0.00000 0.00004 0.00012 -0.00050 -0.00007 0.00002 -0.00022 0.00078 0.00001 0.00001 0.00017 0.00003 0.00004 0.00012 -0.00023 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00068 -0.00142 0.00017 0.00072 -0.00011 -0.00001 0.00057 0.00037 -0.00063 0.00007 -0.00056 -0.00001 0.00002 0.00037 -0.00074 0.00059 -0.00010 0.00161 0.00006 -0.00066 0.00037 0.00099 -0.00207 -0.00007 -0.00003 0.00043 -0.00083 0.00024 0.00044 -0.00004 -0.00063 -0.00050 0.00074 -0.00048 -0.00009 0.00003 0.00038 -0.00017 -0.00001 0.00045 -0.00002 0.00003 0.00024 0.00013 -0.00104 0.00013 0.00130 0.00012 0.00053 -0.00051 0.00140 0.00011 0.00002 -0.00064 -0.00002 0.00185 -0.00066 -0.00070 0.00009 -0.00343 0.00208 0.00041 0.00106 -0.00018 0.00016 0.00025 0.00011 -0.00029 -0.00033 -0.00035 0.00044 0.00020 -0.00023 -0.00020 0.00015 0.00030 0.00004 0.00057 -0.00008 -0.00001 -0.00002 -0.00018 0.00033 0.00008 0.00019 0.00012 0.00034 -0.00014 -0.00025 -0.00065 -0.00021 -0.00034 0.00066 0.00031 -0.00011 -0.00015 -0.00018 -0.00095 -0.00047 -0.00011 -0.00023 0.00073 -0.00022 0.00064 0.00002 0.00048 -0.00014 0.00063 0.00001 -0.00114 -0.00105 -0.00044 -0.00035 0.00033 0.00042 0.00033 0.00056 -0.00007 0.00016 0.00010 0.00032 0.00025 -0.00111 -0.00033 -0.00084 -0.00220 -0.00142 -0.00056 -0.00191 -0.00113 -0.00016 -0.00010 -0.00138 -0.00131 -0.00075 -0.00069 0.00182 0.00042 0.00070 0.00193 0.00053 0.00080 0.00163 0.00023 0.00051 0.00552 0.00619 0.00653 0.00671 0.00035 -0.00124 0.00033 -0.00125 -0.00615 -0.00510 -0.00715 -0.00662 -0.00860 -0.00873 -0.00088 -0.00135 0.00180 0.00133 0.00271 0.00225 0.00199 0.00193 0.00112 0.00001 -0.00005 -0.00087 -0.00130 -0.00136 -0.00217 -0.00016 0.00069 -0.00109 -0.00025 -0.00077 0.00007 0.00134 0.00090 0.00078 0.00034 0.00150 0.00105 -0.00108 0.00039 0.00023 -0.00144 0.00003 -0.00013 0.00041 0.00025 -0.00025 -0.00041 -0.00093 -0.00124 -0.00100 -0.00131 -0.00111 -0.00032 0.00004 -0.00085 -0.00006 0.00030 -0.00065 0.00019 -0.00067 -0.00065 0.00019 -0.00067 -0.00006 0.00074 0.00213 0.00007 0.00087 0.00226 -0.00170 -0.00200 -0.00325 0.00049 0.00019 -0.00106 0.00071 0.00041 -0.00084 0.00177 -0.00191 -0.00077 0.00238 -0.00130 -0.00017 0.00215 -0.00152 -0.00039 3.51469 3.46902 1.82358 1.86896 1.82286 3.28793 1.86212 1.82415 1.87416 3.40545 1.84511 1.84872 3.36977 3.58870 3.26012 3.46889 1.86552 3.45222 3.29917 1.82350 3.43486 3.44957 1.84805 1.85151 3.32575 1.85060 1.85276 3.47482 1.82363 1.86369 3.41017 3.32227 1.84956 1.85087 3.31391 3.47687 1.85004 1.85585 3.27676 1.85522 1.85292 3.33493 3.35278 1.82356 1.86251 1.87215 1.82354 1.86509 1.86383 1.90231 2.11330 1.62860 2.11883 1.72405 1.85429 2.03329 2.07499 1.64696 1.85248 2.04965 1.79544 1.80483 1.72319 1.81791 2.86369 2.92453 2.21222 1.86186 2.20684 1.63839 1.49794 1.96307 1.85386 2.00134 1.92405 2.07733 2.05657 1.54041 1.81557 1.80485 1.73872 1.82912 1.73014 1.81422 1.83398 1.93667 1.72898 1.84059 1.71373 1.77758 1.82963 1.72302 1.87626 2.44081 1.87987 1.50595 1.87007 1.82706 1.79619 1.96920 1.59167 1.83535 1.70504 1.74640 2.12197 1.89357 2.10052 1.85895 2.19839 2.01058 1.69621 1.88887 1.76171 1.83751 3.01927 3.05332 2.98155 3.12587 3.07069 3.10787 3.05074 3.05885 3.17794 3.14070 3.04280 3.07359 3.08786 3.15393 2.99959 3.06929 3.10667 3.20873 2.94846 3.07122 3.13637 3.34000 3.35864 3.02854 2.98262 2.94741 3.10310 3.33995 3.25385 2.96825 3.11391 3.00178 2.92022 3.23025 2.99834 3.10417 3.14617 3.21665 -1.85492 -0.08804 1.78373 -2.73257 -0.12591 1.64097 -1.72646 0.13581 0.17516 2.03743 2.39787 -2.02304 -0.47868 1.41702 2.15321 -2.23427 -2.13976 -0.24406 0.83465 -3.07454 -1.42082 -1.46738 0.90662 2.56034 2.96950 -0.93969 0.71404 -1.06182 -2.92169 2.84376 0.98389 0.69813 -1.16174 2.49870 -0.94012 0.96825 -1.60746 1.23690 -3.13791 0.40001 -3.03881 -1.13044 0.41081 -1.45528 -0.44481 1.34891 0.55621 -1.40626 -1.28119 3.03953 -2.96090 -0.96817 0.99160 2.81766 -0.86248 0.92436 2.62840 -1.88135 -1.34348 0.42996 0.25059 2.02402 1.07549 -1.47602 2.91169 -1.16942 2.56225 0.66679 -2.63650 1.09517 -0.80030 2.17089 0.33636 -1.85919 2.58946 0.24338 -1.59115 -0.45200 -2.21376 -2.61330 1.90813 1.55568 -0.20607 3.10474 0.51537 -1.34446 -1.31608 2.37774 0.51791 -3.05060 1.38908 1.38605 -0.45746 2.90720 1.10611 0.99240 -0.80868 0.81477 -2.96875 -1.05763 2.80334 -0.98018 0.93094 -0.02323 -1.93923 2.33972 1.76916 -0.14684 -2.15107 0.12510 -1.61250 2.33970 2.00067 0.26307 -2.06791 -2.98382 -1.19542 0.94917 0.55926 2.34767 -1.79093 -1.30761 0.48079 2.62538 -0.66715 1.57111 -2.73271 -3.12086 -0.88261 1.09676 1.20091 -2.84402 -0.86465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.007123 0.001428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543226e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1266.6875748379 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) -0.0434948843 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.351757 0.000000 4.769698 5.624950 0.000000 6.020426 5.153381 1.739962 0.000000 6.714893 5.962200 2.335884 0.965298 0.000000 7.387828 3.568681 5.417522 4.249760 4.754350 0.000000 7.217694 2.593522 5.222663 4.200498 4.831382 0.976384 0.000000 6.584989 4.453297 2.382690 0.991751 1.564439 3.868807 3.680130 0.000000 6.569310 3.910325 4.707638 3.642802 4.178183 0.978259 1.534044 3.465722 0.000000 6.853082 0.964613 4.834920 4.251704 5.057360 2.850904 1.899474 3.585422 3.072931 0.000000 5.902659 1.565707 4.402382 4.097898 4.990440 3.029301 2.198733 3.629260 2.977629 0.987182 0.000000 4.103283 6.069135 0.985382 2.719060 3.282206 6.132154 5.892900 3.327604 5.388657 5.355382 4.797913 0.000000 4.734054 6.675070 1.559929 3.197248 3.589468 6.925380 6.655958 3.753303 6.222866 6.004322 5.523371 0.964950 0.000000 2.823337 5.102389 3.316655 4.547938 5.421107 6.123209 5.646755 4.773479 5.501580 4.697932 3.845135 2.791841 3.397451 0.000000 1.860383 5.846052 3.756743 5.044118 5.868847 6.533230 6.159174 5.405694 5.831635 5.416302 4.502902 3.127706 3.763637 0.977906 0.000000 3.104133 5.297234 2.402123 3.797759 4.613898 6.024229 5.612079 4.123606 5.349489 4.765193 4.004438 1.817693 2.437125 0.979766 1.542946 0.000000 7.731812 3.487476 3.888762 2.714514 3.141986 3.627162 3.180410 1.725230 3.668018 2.798682 3.297330 4.728717 5.097918 5.557554 6.332197 5.110176 0.000000 7.335991 2.522405 4.040948 3.094160 3.726535 3.189045 2.536297 2.190023 3.295341 1.826690 2.386830 4.778238 5.258074 5.094444 5.881721 4.805754 0.979286 0.000000 8.241013 3.830843 4.464869 3.014170 3.268236 3.182229 2.932093 2.115674 3.349131 3.115524 3.692995 5.368467 5.793110 6.262151 6.969000 5.823021 0.980443 1.543782 0.000000 4.363548 5.179195 6.264169 6.482454 7.315500 4.961817 4.797531 6.586769 4.523352 4.905567 4.056854 6.232106 7.147688 4.413919 4.194427 5.008897 6.990778 6.239585 7.190578 0.000000 5.195171 5.222336 6.713172 6.695243 7.480856 4.570805 4.521431 6.752058 4.228011 4.943306 4.215352 6.800329 7.739737 5.209183 5.048940 5.724240 7.059085 6.309539 7.132260 0.965022 0.000000 4.174247 4.348889 5.420569 5.614757 6.480909 4.322743 4.057530 5.668619 3.865457 4.013732 3.124547 5.441420 6.351323 3.697009 3.647929 4.237754 6.047065 5.295000 6.297883 0.986200 1.548867 0.000000 2.729197 7.697488 3.292602 4.443103 4.829995 6.912485 6.956935 5.291828 5.973459 6.941050 6.174565 2.801300 3.371006 3.742330 3.268385 3.234804 6.837428 6.776858 7.229025 5.752684 6.318732 5.327393 0.000000 2.981782 7.424791 3.461010 4.262985 4.648311 6.262838 6.409365 5.104917 5.299381 6.629775 5.874498 3.215054 3.934671 4.012771 3.560270 3.581838 6.626529 6.537865 6.904297 5.244696 5.699970 4.864262 0.978781 0.000000 3.052187 7.071923 2.355156 3.669051 4.104348 6.516816 6.477385 4.490250 5.619717 6.312768 5.601371 1.825538 2.430615 3.229717 2.996501 2.536150 6.031372 6.010727 6.491767 5.816685 6.389826 5.242269 0.979429 1.558310 0.000000 2.802106 7.199787 5.870543 6.434481 7.094762 6.287709 6.377533 6.935128 5.499282 6.662995 5.750484 5.625850 6.498454 4.484572 3.794749 4.808355 7.937775 7.446539 8.153503 2.784877 3.269853 3.076182 3.945412 3.407862 4.442946 0.000000 1.835806 7.191555 5.458633 6.269728 6.958862 6.648694 6.633508 6.797568 5.839801 6.670911 5.719459 5.071338 5.886674 3.807311 3.008317 4.153825 7.856469 7.382466 8.181753 3.147565 3.829100 3.263715 3.408709 3.094388 3.889182 0.978993 0.000000 3.201462 6.450163 5.906235 6.350378 7.084714 5.717943 5.737189 6.720448 5.021248 5.984088 5.075396 5.738046 6.646682 4.302428 3.753521 4.741758 7.535184 6.951872 7.744736 1.804519 2.330736 2.188640 4.504440 3.961479 4.829401 0.982069 1.554029 0.000000 5.062355 4.762719 3.387734 2.768589 3.367251 2.799453 3.060971 3.084509 1.836198 3.858746 3.382202 3.940617 4.834598 4.373794 4.539830 4.076945 4.072017 3.845568 4.052115 4.224701 4.236903 3.546100 4.153575 3.476107 3.852897 4.318018 4.508063 4.100910 0.000000 4.552270 5.607969 3.593377 3.290017 3.794939 3.639608 3.966473 3.814074 2.663359 4.737809 4.152740 3.980181 4.892361 4.432502 4.389495 4.142294 4.979134 4.782947 4.982187 4.148148 4.212516 3.623884 3.527535 2.722080 3.437301 3.649294 3.876996 3.619313 0.981728 0.000000 5.246155 4.855776 2.599403 1.802304 2.405217 3.194409 3.355304 2.242379 2.329769 3.910221 3.532592 3.300951 4.117304 4.287734 4.566447 3.794880 3.502063 3.466902 3.562554 5.012554 5.116543 4.249262 3.979813 3.452978 3.498288 4.973388 5.011915 4.838640 0.980499 1.578776 0.000000 9.103662 4.822951 5.667468 4.012328 4.039623 2.759929 3.023583 3.404177 3.126145 4.118742 4.679612 6.606546 7.131519 7.517329 8.088029 7.113543 2.805133 3.117844 1.838695 7.549265 7.268616 6.793093 7.958497 7.440319 7.376342 8.485980 8.712509 8.081830 4.272306 5.136190 4.021802 0.000000 9.928554 5.006629 6.548330 4.919880 4.953379 3.197255 3.393604 4.237003 3.774716 4.448767 5.139795 7.478889 7.986918 8.253885 8.858788 7.902070 3.337789 3.580138 2.384135 8.098648 7.757659 7.365769 8.889715 8.366554 8.301547 9.240306 9.496458 8.775154 5.119189 5.998015 4.934813 0.964987 0.000000 8.494651 4.285333 5.509863 3.964403 4.173719 1.783193 2.158807 3.419472 2.234432 3.552508 4.029733 6.393375 7.025967 7.013676 7.533900 6.704392 2.932163 2.954397 2.104152 6.645673 6.321462 5.928269 7.549576 6.971874 7.029532 7.696775 7.975955 7.242497 3.623789 4.504855 3.570331 0.985594 1.549172 0.000000 3.848837 7.123570 4.442963 4.628857 5.024458 5.299734 5.644907 5.333185 4.342211 6.317170 5.599861 4.502620 5.360652 4.835069 4.429809 4.612485 6.654295 6.466269 6.714716 4.398306 4.581856 4.184426 2.806685 1.839466 3.225605 2.716505 2.975727 3.152101 2.749584 1.774334 3.188959 6.849362 7.718197 6.232431 0.000000 3.336063 7.075954 4.918808 5.254374 5.767789 5.531656 5.794755 5.878418 4.621800 6.356215 5.551814 4.857057 5.743780 4.619918 4.096837 4.596271 7.079079 6.764428 7.192362 3.673626 3.931164 3.617309 3.078464 2.236504 3.568133 1.733896 2.116320 2.234868 3.172662 2.290662 3.753122 7.386872 8.213139 6.686076 0.990706 0.000000 4.609818 7.899838 5.218361 5.262219 5.527834 5.744293 6.215656 5.990186 4.810749 7.078735 6.410653 5.319819 6.133365 5.793924 5.357930 5.554980 7.321847 7.185294 7.284875 5.025763 5.087730 4.927079 3.438894 2.483617 3.962360 3.202641 3.607231 3.718545 3.375498 2.410774 3.827189 7.213959 8.070392 6.613993 0.964977 1.567127 0.000000 4.262188 3.239893 3.968263 4.126230 5.054141 3.651303 3.182818 4.072247 3.166727 2.713004 1.746008 4.115467 4.982667 2.746151 3.115472 3.054695 4.435385 3.714714 4.827691 2.741933 3.158282 1.758337 4.821436 4.494558 4.426439 4.054261 3.975353 3.430329 2.749598 3.162365 3.121071 5.657198 6.286643 4.927034 4.233891 4.016304 5.106160 0.000000 3.586942 3.771494 3.529988 4.096649 5.041765 4.512094 4.029717 4.148358 3.959815 3.294193 2.341672 3.472628 4.297258 1.760014 2.203267 2.153067 4.692486 4.054678 5.231628 3.173737 3.795775 2.268872 4.292743 4.152379 3.843668 4.019329 3.703431 3.540928 3.185424 3.454343 3.359928 6.262284 6.941192 5.622794 4.289894 4.059689 5.228498 0.986955 0.000000 0.964991 8.189314 5.480753 6.842478 7.504984 8.350949 8.166634 7.428206 7.534225 7.731694 6.779479 4.717061 5.215815 3.460011 2.500062 3.754794 8.591862 8.208857 9.136405 5.116305 5.973112 5.011876 3.241531 3.644908 3.640033 3.443663 2.478951 3.919831 6.011922 5.474160 6.164007 10.042117 10.872057 9.448455 4.631989 4.109043 5.310272 5.163564 4.443552 0.000000 4.329355 3.657116 3.515060 3.454422 4.326297 3.139802 2.891023 3.519343 2.461187 2.920605 2.109687 3.807936 4.727242 3.126349 3.410281 3.165384 4.126987 3.552849 4.399168 3.070781 3.331694 2.173328 4.361197 3.906639 3.983073 3.903603 3.923115 3.414266 1.764704 2.225851 2.202430 5.065354 5.780422 4.340273 3.502794 3.464012 4.342421 0.986311 1.568349 5.280886 0.000000 0.988990 7.483726 4.164591 5.438048 6.042728 7.228249 7.132432 6.108743 6.350834 6.882475 5.981232 3.502084 4.120151 2.983322 2.156641 2.942058 7.413666 7.133015 7.893905 4.840545 5.583649 4.553252 1.753762 2.126311 2.177229 3.058160 2.214271 3.578224 4.690709 4.115383 4.758571 8.725520 9.595775 8.182094 3.337095 3.054060 4.081549 4.402139 3.745612 1.563080 4.268276 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:3.9953,-.3841,-.7553;-2.801,1.6242,-2.7111;-.148,-2.6982,-.2783;-1.5999,-2.1925,.5365;-1.9583,-2.8013,1.1943;-2.86,1.854,.8496;-2.8682,1.7574,-.1219;-2.3719,-1.8872,-.0061;-2.0503,1.3752,1.1184;-2.5851,1.1501,-1.8993;-1.6014,1.1618,-1.8175;.7337,-2.8728,-.682;.7116,-3.7858,-.9935;1.6699,-.8002,-2.3014;2.5351,-.6162,-1.8844;1.3256,-1.5709,-1.804;-3.6903,-1.2163,-.8938;-3.3177,-.4248,-1.3338;-4.2101,-.8495,-.1478;1.6468,3.292,-.6473;1.1174,3.8925,-.1084;1.0355,2.5564,-.8877;2.8156,-2.0882,1.0202;2.4503,-1.3823,1.5914;2.0628,-2.3999,.4766;3.4274,1.8075,.8958;3.722,1.1118,.2733;2.8147,2.3695,.3731;-.5904,.2742,1.2856;.2596,.223,1.7743;-.892,-.6462,1.1333;-4.8542,.0112,1.3439;-5.7061,.4376,1.19;-4.1854,.7283,1.2442;1.9067,.1614,2.4311;2.4627,.8252,1.9498;2.0624,.3044,3.3727;.0473,1.1461,-1.2429;.6265,.4598,-1.6524;4.8821,-.6536,-1.024;-.1427,.8165,-.333;3.6807,-1.068,-.114; 0.4287880 0.2235343 0.1993774 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= 1.19D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74422613113 -1070.74422613 1 1.067091637420e+03 -5.064547688067e+03 1.660053091268e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12874 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340219. 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= 6.14D+01 1.11D+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= 1.90D+00 1.41D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.92D-02 1.04D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.09D-05 5.80D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.11D-07 2.54D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.06D-10 7.93D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.00D-14 2.45D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.59D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.061 1.145 155.642 -0.697 -0.402 153.888 148.811 0.667 144.015 -0.813 -0.587 142.880 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12518.800S Tue Nov 5 08:26:39 2024 -19.13043 -19.12949 -19.12851 -19.12773 -19.12690 -19.12125 -19.12072 -19.11752 -19.11663 -19.11575 -19.11481 -19.11397 -19.11372 -19.11258 -1.02987 -1.02359 -1.02224 -1.01831 -1.01533 -1.01252 -1.01047 -1.00882 -1.00320 -0.99958 -0.99506 -0.99411 -0.99083 -0.98826 -0.54495 -0.54262 -0.54137 -0.54021 -0.53714 -0.53173 -0.53122 -0.52960 -0.52774 -0.52554 -0.52257 -0.52073 -0.52024 -0.51829 -0.44271 -0.43774 -0.43347 -0.42377 -0.41178 -0.41006 -0.40201 -0.39837 -0.39491 -0.39172 -0.38340 -0.37925 -0.37479 -0.36224 -0.33179 -0.32964 -0.32820 -0.32676 -0.32608 -0.32260 -0.32128 -0.32035 -0.31895 -0.31805 -0.31726 -0.31546 -0.31474 -0.31415 -0.00055 0.02565 0.03435 0.04513 0.05304 0.06110 0.07253 0.07936 0.08406 0.09431 0.10232 0.10944 0.11114 0.11490 0.11981 0.12131 0.12362 0.13491 0.13929 0.14381 0.14516 0.15482 0.15853 0.16048 0.16290 0.17023 0.17949 0.18289 0.18392 0.18590 0.18858 0.19366 0.19632 0.20370 0.20626 0.20957 0.21320 0.22088 0.22239 0.22739 0.23323 0.23645 0.24106 0.24162 0.24614 0.24791 0.25104 0.26004 0.26432 0.26814 0.27110 0.27413 0.27710 0.27824 0.28218 0.28593 0.28742 0.28880 0.29362 0.29655 0.30170 0.30423 0.30767 0.31453 0.32215 0.32534 0.32728 0.33485 0.35689 0.36319 0.36880 0.38464 0.41541 0.41967 0.44170 0.44863 0.45408 0.46292 0.46806 0.47987 0.49013 0.50184 0.51197 0.51710 0.52523 0.53323 0.53940 0.54641 0.55474 0.55736 0.56360 0.56580 0.57555 0.58616 0.58840 0.59176 0.59691 0.60346 0.61091 0.62390 0.62655 0.64122 0.64501 0.65196 0.66345 0.66985 0.67668 0.68578 0.69291 0.69949 0.71752 0.72973 0.93731 0.94418 0.96452 0.97306 0.97611 0.98272 0.99497 0.99726 1.00055 1.00767 1.01668 1.02138 1.02321 1.02647 1.03571 1.04393 1.04773 1.05256 1.05368 1.05851 1.06671 1.07268 1.07584 1.08089 1.08296 1.08640 1.09089 1.09611 1.09952 1.10874 1.11749 1.12020 1.12535 1.12833 1.13994 1.14660 1.15004 1.15616 1.16019 1.16959 1.19337 1.20490 1.22363 1.23852 1.25762 1.25967 1.26367 1.27920 1.28450 1.28460 1.30024 1.30686 1.31323 1.32395 1.32609 1.33554 1.34008 1.34082 1.35449 1.36329 1.37715 1.38712 1.39134 1.39783 1.40698 1.41199 1.42006 1.43352 1.43700 1.44151 1.45437 1.46680 1.47326 1.47988 1.48824 1.49417 1.50169 1.52691 1.53025 1.53576 1.55316 1.55471 1.57133 1.58444 1.59287 1.60015 1.60936 1.62075 1.62508 1.62638 1.63708 1.64869 1.67261 1.68563 1.68768 1.70668 1.71535 1.71764 1.72848 1.72956 1.74426 1.76438 1.77609 1.78121 1.78949 1.80009 1.81189 1.81550 1.83163 1.84514 1.85540 1.87821 2.03398 2.03809 2.04154 2.04512 2.04896 2.05486 2.06135 2.18659 2.21866 2.24367 2.24956 2.26775 2.28930 2.30002 2.31082 2.31437 2.33420 2.34623 2.36348 2.36698 2.37421 2.39599 2.41836 2.43752 2.44835 2.45490 2.48161 2.50893 2.54318 2.56182 2.57526 2.58104 2.58512 2.59744 2.60796 2.67977 2.69111 2.70566 2.71366 2.72219 2.72833 2.73039 2.74162 2.75039 2.76264 2.76516 2.77996 2.79424 2.81017 2.82107 2.83171 2.84422 2.87476 2.88071 2.89719 2.91110 3.06610 3.07102 3.07484 3.08124 3.08736 3.08833 3.09198 3.09846 3.10287 3.10683 3.11452 3.11903 3.12347 3.12594 3.13895 3.14816 3.15124 3.15520 3.16205 3.16613 3.16776 3.17248 3.17304 3.17969 3.18681 3.19250 3.20203 3.21161 3.30090 3.30392 3.30427 3.30977 3.31617 3.32103 3.32493 3.33243 3.33558 3.34216 3.35623 3.37054 3.38054 3.39441 3.68689 3.69260 3.70207 3.71942 3.72538 3.72936 3.73114 3.73506 3.74189 3.74784 3.75438 3.76014 3.76893 3.79295 3.90724 3.91379 3.92117 3.92430 3.92795 3.93105 3.93374 3.93825 3.94097 3.94674 3.94993 3.96040 3.98469 4.00668 5.00314 5.00605 5.01295 5.01889 5.02323 5.03217 5.03921 5.04300 5.05541 5.06267 5.06928 5.07701 5.12564 5.20127 5.36515 5.37385 5.39154 5.42141 5.43015 5.44724 5.45540 5.46235 5.46861 5.48161 5.49158 5.50972 5.51719 5.54235 5.65492 5.65649 5.66856 5.67451 5.67484 5.68576 5.68940 5.70402 5.70595 5.72688 5.74098 5.75227 5.78256 5.78822 49.87079 49.88863 49.89954 49.90340 49.90871 49.92091 49.92665 49.93624 49.93758 49.94256 49.96007 49.96238 49.97027 49.98859 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 -0.750515 0.355398 0.428702 -0.766040 0.332377 -0.689458 0.333021 0.422113 0.370910 -0.765994 0.400049 -0.773094 0.348966 -0.772646 0.376752 0.388988 -0.738369 0.379927 0.375875 -0.741498 0.309888 0.409898 -0.766153 0.388235 0.394459 -0.762969 0.362936 0.408997 -0.839004 0.444886 0.400406 -0.752378 0.324713 0.403962 -0.768501 0.411903 0.347314 -0.861681 0.454407 0.342653 0.427872 0.402688 -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 -0.005173 -0.011550 0.014474 -0.010547 0.004575 -0.006905 0.017433 -0.021712 0.016542 0.008964 0.006288 -0.023703 -0.009283 0.020599 0.00000 -5.02369063e-01 -1.49917800e+00 5.24659371e-01 1.61060809e+02 1.14494433e+00 1.55641577e+02 -6.97004247e-01 -4.02384069e-01 1.53888176e+02 -7.2354 -4.6648 -0.0006 0.0005 0.0012 6.5645 18.8242 28.4813 32.9883 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 18.7236 28.4076 32.8851 43.6251 49.7447 51.8418 54.2550 57.4312 59.6717 61.6930 70.4593 75.8196 77.0673 87.9748 97.4416 138.8319 149.5043 157.2188 174.4863 177.1912 187.8906 189.8054 194.0791 196.0994 201.8353 203.4258 208.6932 217.4825 221.3698 231.3487 234.4324 242.7731 247.0056 251.1756 253.9198 257.5693 264.8929 272.9643 274.0577 276.8092 288.5556 293.2252 297.5169 417.5316 424.4664 428.9085 434.3184 446.0065 480.2293 489.0541 514.5179 515.6077 539.1100 570.7217 574.3632 587.2466 592.4541 597.6848 619.5218 631.8746 650.4825 661.8295 676.3369 691.3667 703.2057 713.2228 723.0249 728.2175 732.8079 764.2335 773.0736 787.5021 821.4023 852.0460 866.8987 868.2040 901.6834 915.2742 1598.3217 1599.8826 1602.4633 1604.3369 1616.0612 1618.7232 1621.1641 1633.3211 1636.6860 1640.7299 1643.7408 1652.3039 1657.2063 1659.8655 3236.7991 3255.6867 3294.5480 3301.5425 3327.0788 3349.9772 3370.1295 3380.5556 3409.5132 3449.3408 3458.5242 3490.8572 3494.1364 3497.6545 3515.3700 3523.1360 3524.7861 3543.3746 3551.6254 3556.2526 3593.5953 3829.3872 3829.7503 3830.3401 3830.9934 3832.7970 3833.0347 3837.0330 6.0169 6.1246 5.7684 6.3261 6.0458 5.8186 6.0320 6.5136 6.5944 6.4388 6.2598 6.7222 6.7486 6.9189 7.1717 3.8514 2.6944 4.9370 5.0793 4.2695 3.8204 4.8220 3.9952 3.8296 4.6118 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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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF180/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1266.6875748379 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) -0.0434948843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.351757 0.000000 4.769698 5.624950 0.000000 6.020426 5.153381 1.739962 0.000000 6.714893 5.962200 2.335884 0.965298 0.000000 7.387828 3.568681 5.417522 4.249760 4.754350 0.000000 7.217694 2.593522 5.222663 4.200498 4.831382 0.976384 0.000000 6.584989 4.453297 2.382690 0.991751 1.564439 3.868807 3.680130 0.000000 6.569310 3.910325 4.707638 3.642802 4.178183 0.978259 1.534044 3.465722 0.000000 6.853082 0.964613 4.834920 4.251704 5.057360 2.850904 1.899474 3.585422 3.072931 0.000000 5.902659 1.565707 4.402382 4.097898 4.990440 3.029301 2.198733 3.629260 2.977629 0.987182 0.000000 4.103283 6.069135 0.985382 2.719060 3.282206 6.132154 5.892900 3.327604 5.388657 5.355382 4.797913 0.000000 4.734054 6.675070 1.559929 3.197248 3.589468 6.925380 6.655958 3.753303 6.222866 6.004322 5.523371 0.964950 0.000000 2.823337 5.102389 3.316655 4.547938 5.421107 6.123209 5.646755 4.773479 5.501580 4.697932 3.845135 2.791841 3.397451 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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:3.9953,-.3841,-.7553;-2.801,1.6242,-2.7111;-.148,-2.6982,-.2783;-1.5999,-2.1925,.5365;-1.9583,-2.8013,1.1943;-2.86,1.854,.8496;-2.8682,1.7574,-.1219;-2.3719,-1.8872,-.0061;-2.0503,1.3752,1.1184;-2.5851,1.1501,-1.8993;-1.6014,1.1618,-1.8175;.7337,-2.8728,-.682;.7116,-3.7858,-.9935;1.6699,-.8002,-2.3014;2.5351,-.6162,-1.8844;1.3256,-1.5709,-1.804;-3.6903,-1.2163,-.8938;-3.3177,-.4248,-1.3338;-4.2101,-.8495,-.1478;1.6468,3.292,-.6473;1.1174,3.8925,-.1084;1.0355,2.5564,-.8877;2.8156,-2.0882,1.0202;2.4503,-1.3823,1.5914;2.0628,-2.3999,.4766;3.4274,1.8075,.8958;3.722,1.1118,.2733;2.8147,2.3695,.3731;-.5904,.2742,1.2856;.2596,.223,1.7743;-.892,-.6462,1.1333;-4.8542,.0112,1.3439;-5.7061,.4376,1.19;-4.1854,.7283,1.2442;1.9067,.1614,2.4311;2.4627,.8252,1.9498;2.0624,.3044,3.3727;.0473,1.1461,-1.2429;.6265,.4598,-1.6524;4.8821,-.6536,-1.024;-.1427,.8165,-.333;3.6807,-1.068,-.114; 0.4287880 0.2235343 0.1993774 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= 1.19D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74422613119 -1070.74422613 1 1.067091655140e+03 -5.064547692924e+03 1.660053078405e+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. PT156.900S Tue Nov 5 08:27:00 2024 -19.13043 -19.12949 -19.12851 -19.12773 -19.12690 -19.12125 -19.12072 -19.11752 -19.11663 -19.11575 -19.11482 -19.11397 -19.11372 -19.11258 -1.02987 -1.02359 -1.02224 -1.01831 -1.01533 -1.01252 -1.01047 -1.00882 -1.00320 -0.99958 -0.99506 -0.99411 -0.99083 -0.98826 -0.54495 -0.54262 -0.54137 -0.54021 -0.53714 -0.53173 -0.53122 -0.52960 -0.52774 -0.52554 -0.52257 -0.52073 -0.52023 -0.51829 -0.44271 -0.43774 -0.43347 -0.42377 -0.41178 -0.41006 -0.40201 -0.39837 -0.39491 -0.39172 -0.38340 -0.37925 -0.37479 -0.36224 -0.33179 -0.32964 -0.32820 -0.32676 -0.32608 -0.32260 -0.32128 -0.32035 -0.31895 -0.31805 -0.31726 -0.31546 -0.31474 -0.31415 -0.00055 0.02565 0.03435 0.04513 0.05304 0.06110 0.07253 0.07936 0.08406 0.09431 0.10232 0.10944 0.11114 0.11490 0.11981 0.12131 0.12362 0.13491 0.13929 0.14381 0.14516 0.15482 0.15853 0.16048 0.16290 0.17023 0.17949 0.18289 0.18392 0.18590 0.18858 0.19366 0.19632 0.20370 0.20626 0.20957 0.21320 0.22088 0.22239 0.22739 0.23323 0.23645 0.24106 0.24162 0.24614 0.24791 0.25104 0.26004 0.26432 0.26814 0.27110 0.27413 0.27710 0.27824 0.28218 0.28593 0.28742 0.28880 0.29362 0.29655 0.30170 0.30423 0.30767 0.31453 0.32215 0.32534 0.32728 0.33485 0.35689 0.36319 0.36880 0.38464 0.41541 0.41967 0.44170 0.44863 0.45408 0.46292 0.46806 0.47987 0.49013 0.50184 0.51197 0.51710 0.52523 0.53323 0.53940 0.54641 0.55474 0.55736 0.56360 0.56580 0.57555 0.58616 0.58840 0.59176 0.59691 0.60346 0.61091 0.62390 0.62655 0.64122 0.64501 0.65196 0.66345 0.66985 0.67668 0.68578 0.69291 0.69949 0.71752 0.72973 0.93731 0.94418 0.96452 0.97306 0.97611 0.98272 0.99497 0.99726 1.00055 1.00767 1.01668 1.02138 1.02321 1.02647 1.03571 1.04393 1.04773 1.05256 1.05368 1.05851 1.06671 1.07268 1.07584 1.08089 1.08296 1.08640 1.09089 1.09611 1.09952 1.10874 1.11749 1.12020 1.12535 1.12833 1.13994 1.14660 1.15004 1.15616 1.16019 1.16959 1.19337 1.20490 1.22363 1.23852 1.25762 1.25967 1.26367 1.27920 1.28450 1.28460 1.30024 1.30686 1.31323 1.32395 1.32609 1.33554 1.34008 1.34082 1.35449 1.36329 1.37715 1.38712 1.39134 1.39783 1.40698 1.41199 1.42006 1.43352 1.43700 1.44151 1.45437 1.46680 1.47326 1.47988 1.48824 1.49417 1.50169 1.52691 1.53025 1.53576 1.55316 1.55471 1.57133 1.58444 1.59287 1.60015 1.60936 1.62075 1.62507 1.62638 1.63708 1.64869 1.67261 1.68563 1.68768 1.70668 1.71535 1.71764 1.72848 1.72956 1.74426 1.76438 1.77609 1.78121 1.78949 1.80009 1.81189 1.81550 1.83163 1.84514 1.85540 1.87821 2.03398 2.03809 2.04154 2.04512 2.04896 2.05486 2.06135 2.18659 2.21866 2.24367 2.24956 2.26775 2.28930 2.30002 2.31082 2.31437 2.33420 2.34623 2.36348 2.36698 2.37421 2.39599 2.41836 2.43752 2.44835 2.45490 2.48161 2.50893 2.54318 2.56182 2.57526 2.58104 2.58512 2.59744 2.60796 2.67977 2.69111 2.70566 2.71366 2.72219 2.72833 2.73039 2.74162 2.75039 2.76264 2.76516 2.77996 2.79424 2.81017 2.82107 2.83171 2.84422 2.87476 2.88071 2.89719 2.91110 3.06610 3.07102 3.07484 3.08124 3.08736 3.08833 3.09198 3.09846 3.10287 3.10683 3.11452 3.11903 3.12347 3.12594 3.13895 3.14816 3.15124 3.15520 3.16205 3.16613 3.16776 3.17248 3.17304 3.17969 3.18681 3.19250 3.20203 3.21161 3.30090 3.30392 3.30427 3.30977 3.31617 3.32103 3.32493 3.33243 3.33558 3.34216 3.35623 3.37054 3.38054 3.39441 3.68689 3.69260 3.70207 3.71942 3.72538 3.72936 3.73114 3.73506 3.74189 3.74784 3.75438 3.76014 3.76893 3.79295 3.90724 3.91379 3.92117 3.92430 3.92795 3.93105 3.93374 3.93825 3.94097 3.94674 3.94993 3.96040 3.98469 4.00668 5.00314 5.00605 5.01295 5.01889 5.02323 5.03217 5.03921 5.04300 5.05541 5.06267 5.06928 5.07701 5.12564 5.20127 5.36515 5.37385 5.39154 5.42141 5.43015 5.44724 5.45540 5.46235 5.46861 5.48161 5.49158 5.50972 5.51719 5.54235 5.65492 5.65649 5.66856 5.67451 5.67484 5.68576 5.68940 5.70402 5.70595 5.72688 5.74098 5.75227 5.78256 5.78822 49.87079 49.88863 49.89954 49.90340 49.90871 49.92090 49.92665 49.93624 49.93758 49.94256 49.96007 49.96238 49.97027 49.98859 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 -0.750517 0.355398 0.428703 -0.766039 0.332376 -0.689459 0.333022 0.422113 0.370911 -0.765993 0.400049 -0.773095 0.348967 -0.772645 0.376752 0.388988 -0.738369 0.379927 0.375875 -0.741498 0.309887 0.409898 -0.766152 0.388235 0.394459 -0.762968 0.362935 0.408997 -0.839003 0.444886 0.400405 -0.752379 0.324713 0.403962 -0.768501 0.411903 0.347314 -0.861682 0.454408 0.342654 0.427873 0.402689 -0.00000 -1.2769 -3.8105 1.3336 4.2343 -100.9487 -90.5567 -96.7022 -13.9698 6.0748 -2.4086 -4.8795 5.5125 -0.6330 -13.9698 6.0748 -2.4086 -13.8257 -77.6464 44.7887 -40.8520 0.6348 -44.7024 3.4379 12.8743 -8.8949 51.2220 -3505.5860 -1447.9632 -994.8778 -460.2796 -210.7955 -12.8627 85.2528 234.2583 -56.6478 -1216.4512 -936.1863 -481.3629 -41.2611 -29.5969 -37.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7442261 RMSD=6.331e-09 Dipole=-0.9153457,-1.1416854,-0.7961652 Quadrupole=-7.1814246,-2.1050104,9.2864351,-6.1568878,-1.4542583,5.9518692 PG=C01 [X(H28O14)] 0 2.6791569375 1.3779228655 -2.740160565 0 -2.4677961907 2.4690286635 2.3946897427 0 -1.518439604 -0.7915782105 -2.0894180279 0 -2.108770595 -1.6425680627 -0.6912792148 0 -2.4318681968 -2.5401705607 -0.8386470011 0 -1.0393838329 -0.6719024244 3.3055548827 0 -1.4645991072 0.1672677307 3.0441891255 0 -2.7791533417 -1.2003999266 -0.1093474046 0 -0.5276349544 -0.9240410696 2.5108660633 0 -2.2140815045 1.6035553682 2.0525457746 0 -1.4009987719 1.7407945985 1.5097850539 0 -1.0613322316 -0.3072972838 -2.8157110692 0 -1.6366917064 -0.3732605594 -3.5875518558 0 0.0521250292 2.1290167589 -2.0289691648 0 0.9829046387 2.0033298964 -2.3012781666 0 -0.3990441122 1.3184529643 -2.3442051682 0 -3.8373113853 -0.4242987956 1.0106474531 0 -3.3317781808 0.3482163728 1.3372320441 0 -3.7852879691 -1.069371405 1.7471544254 0 2.6332910638 2.1660469808 1.5513788926 0 2.7104893483 1.7935607099 2.4382622297 0 1.7055697259 1.9786098411 1.2742681814 0 1.6103127995 -1.1123389442 -3.0637129035 0 1.8800373359 -1.4399795309 -2.1817193782 0 0.6584052802 -0.8966811939 -2.9822008993 0 3.9164454564 0.5900653181 -0.3526523471 0 3.5761077546 0.9530298551 -1.1957739175 0 3.5026943319 1.1440917015 0.3447165043 0 0.1595324628 -1.1813142617 0.8276450132 0 0.9927457937 -1.4630881968 0.3915854698 0 -0.5789307336 -1.4525042124 0.2424044646 0 -3.3084299206 -2.2285657558 3.0923958319 0 -3.8347334587 -2.1086374822 3.8922839081 0 -2.4745814016 -1.7289999157 3.2552638977 0 2.5143825954 -1.7331561602 -0.4801641917 0 3.0874344084 -0.9327203325 -0.3687569953 0 3.0667793396 -2.4967829788 -0.2730119245 0 0.1123854385 1.5626070317 0.6574589684 0 0.0827986961 1.7964990752 -0.3009242485 0 3.1463854898 1.7057056209 -3.5182755935 0 0.1528457766 0.5774664628 0.6833372434 0 2.348238925 0.4761794436 -2.9756471852 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:2.6792,1.3779,-2.7402;-2.4678,2.469,2.3947;-1.5184,-.7916,-2.0894;-2.1088,-1.6426,-.6913;-2.4319,-2.5402,-.8386;-1.0394,-.6719,3.3056;-1.4646,.1673,3.0442;-2.7792,-1.2004,-.1093;-.5276,-.924,2.5109;-2.2141,1.6036,2.0525;-1.401,1.7408,1.5098;-1.0613,-.3073,-2.8157;-1.6367,-.3733,-3.5876;.0521,2.129,-2.029;.9829,2.0033,-2.3013;-.399,1.3185,-2.3442;-3.8373,-.4243,1.0106;-3.3318,.3482,1.3372;-3.7853,-1.0694,1.7472;2.6333,2.166,1.5514;2.7105,1.7936,2.4383;1.7056,1.9786,1.2743;1.6103,-1.1123,-3.0637;1.88,-1.44,-2.1817;.6584,-.8967,-2.9822;3.9164,.5901,-.3527;3.5761,.953,-1.1958;3.5027,1.1441,.3447;.1595,-1.1813,.8276;.9927,-1.4631,.3916;-.5789,-1.4525,.2424;-3.3084,-2.2286,3.0924;-3.8347,-2.1086,3.8923;-2.4746,-1.729,3.2553;2.5144,-1.7332,-.4802;3.0874,-.9327,-.3688;3.0668,-2.4968,-.273;.1124,1.5626,.6575;.0828,1.7965,-.3009;3.1464,1.7057,-3.5183;.1528,.5775,.6833;2.3482,.4762,-2.9756; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF180/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1266.6875748379 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) -0.0434948843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.351757 0.000000 4.769698 5.624950 0.000000 6.020426 5.153381 1.739962 0.000000 6.714893 5.962200 2.335884 0.965298 0.000000 7.387828 3.568681 5.417522 4.249760 4.754350 0.000000 7.217694 2.593522 5.222663 4.200498 4.831382 0.976384 0.000000 6.584989 4.453297 2.382690 0.991751 1.564439 3.868807 3.680130 0.000000 6.569310 3.910325 4.707638 3.642802 4.178183 0.978259 1.534044 3.465722 0.000000 6.853082 0.964613 4.834920 4.251704 5.057360 2.850904 1.899474 3.585422 3.072931 0.000000 5.902659 1.565707 4.402382 4.097898 4.990440 3.029301 2.198733 3.629260 2.977629 0.987182 0.000000 4.103283 6.069135 0.985382 2.719060 3.282206 6.132154 5.892900 3.327604 5.388657 5.355382 4.797913 0.000000 4.734054 6.675070 1.559929 3.197248 3.589468 6.925380 6.655958 3.753303 6.222866 6.004322 5.523371 0.964950 0.000000 2.823337 5.102389 3.316655 4.547938 5.421107 6.123209 5.646755 4.773479 5.501580 4.697932 3.845135 2.791841 3.397451 0.000000 1.860383 5.846052 3.756743 5.044118 5.868847 6.533230 6.159174 5.405694 5.831635 5.416302 4.502902 3.127706 3.763637 0.977906 0.000000 3.104133 5.297234 2.402123 3.797759 4.613898 6.024229 5.612079 4.123606 5.349489 4.765193 4.004438 1.817693 2.437125 0.979766 1.542946 0.000000 7.731812 3.487476 3.888762 2.714514 3.141986 3.627162 3.180410 1.725230 3.668018 2.798682 3.297330 4.728717 5.097918 5.557554 6.332197 5.110176 0.000000 7.335991 2.522405 4.040948 3.094160 3.726535 3.189045 2.536297 2.190023 3.295341 1.826690 2.386830 4.778238 5.258074 5.094444 5.881721 4.805754 0.979286 0.000000 8.241013 3.830843 4.464869 3.014170 3.268236 3.182229 2.932093 2.115674 3.349131 3.115524 3.692995 5.368467 5.793110 6.262151 6.969000 5.823021 0.980443 1.543782 0.000000 4.363548 5.179195 6.264169 6.482454 7.315500 4.961817 4.797531 6.586769 4.523352 4.905567 4.056854 6.232106 7.147688 4.413919 4.194427 5.008897 6.990778 6.239585 7.190578 0.000000 5.195171 5.222336 6.713172 6.695243 7.480856 4.570805 4.521431 6.752058 4.228011 4.943306 4.215352 6.800329 7.739737 5.209183 5.048940 5.724240 7.059085 6.309539 7.132260 0.965022 0.000000 4.174247 4.348889 5.420569 5.614757 6.480909 4.322743 4.057530 5.668619 3.865457 4.013732 3.124547 5.441420 6.351323 3.697009 3.647929 4.237754 6.047065 5.295000 6.297883 0.986200 1.548867 0.000000 2.729197 7.697488 3.292602 4.443103 4.829995 6.912485 6.956935 5.291828 5.973459 6.941050 6.174565 2.801300 3.371006 3.742330 3.268385 3.234804 6.837428 6.776858 7.229025 5.752684 6.318732 5.327393 0.000000 2.981782 7.424791 3.461010 4.262985 4.648311 6.262838 6.409365 5.104917 5.299381 6.629775 5.874498 3.215054 3.934671 4.012771 3.560270 3.581838 6.626529 6.537865 6.904297 5.244696 5.699970 4.864262 0.978781 0.000000 3.052187 7.071923 2.355156 3.669051 4.104348 6.516816 6.477385 4.490250 5.619717 6.312768 5.601371 1.825538 2.430615 3.229717 2.996501 2.536150 6.031372 6.010727 6.491767 5.816685 6.389826 5.242269 0.979429 1.558310 0.000000 2.802106 7.199787 5.870543 6.434481 7.094762 6.287709 6.377533 6.935128 5.499282 6.662995 5.750484 5.625850 6.498454 4.484572 3.794749 4.808355 7.937775 7.446539 8.153503 2.784877 3.269853 3.076182 3.945412 3.407862 4.442946 0.000000 1.835806 7.191555 5.458633 6.269728 6.958862 6.648694 6.633508 6.797568 5.839801 6.670911 5.719459 5.071338 5.886674 3.807311 3.008317 4.153825 7.856469 7.382466 8.181753 3.147565 3.829100 3.263715 3.408709 3.094388 3.889182 0.978993 0.000000 3.201462 6.450163 5.906235 6.350378 7.084714 5.717943 5.737189 6.720448 5.021248 5.984088 5.075396 5.738046 6.646682 4.302428 3.753521 4.741758 7.535184 6.951872 7.744736 1.804519 2.330736 2.188640 4.504440 3.961479 4.829401 0.982069 1.554029 0.000000 5.062355 4.762719 3.387734 2.768589 3.367251 2.799453 3.060971 3.084509 1.836198 3.858746 3.382202 3.940617 4.834598 4.373794 4.539830 4.076945 4.072017 3.845568 4.052115 4.224701 4.236903 3.546100 4.153575 3.476107 3.852897 4.318018 4.508063 4.100910 0.000000 4.552270 5.607969 3.593377 3.290017 3.794939 3.639608 3.966473 3.814074 2.663359 4.737809 4.152740 3.980181 4.892361 4.432502 4.389495 4.142294 4.979134 4.782947 4.982187 4.148148 4.212516 3.623884 3.527535 2.722080 3.437301 3.649294 3.876996 3.619313 0.981728 0.000000 5.246155 4.855776 2.599403 1.802304 2.405217 3.194409 3.355304 2.242379 2.329769 3.910221 3.532592 3.300951 4.117304 4.287734 4.566447 3.794880 3.502063 3.466902 3.562554 5.012554 5.116543 4.249262 3.979813 3.452978 3.498288 4.973388 5.011915 4.838640 0.980499 1.578776 0.000000 9.103662 4.822951 5.667468 4.012328 4.039623 2.759929 3.023583 3.404177 3.126145 4.118742 4.679612 6.606546 7.131519 7.517329 8.088029 7.113543 2.805133 3.117844 1.838695 7.549265 7.268616 6.793093 7.958497 7.440319 7.376342 8.485980 8.712509 8.081830 4.272306 5.136190 4.021802 0.000000 9.928554 5.006629 6.548330 4.919880 4.953379 3.197255 3.393604 4.237003 3.774716 4.448767 5.139795 7.478889 7.986918 8.253885 8.858788 7.902070 3.337789 3.580138 2.384135 8.098648 7.757659 7.365769 8.889715 8.366554 8.301547 9.240306 9.496458 8.775154 5.119189 5.998015 4.934813 0.964987 0.000000 8.494651 4.285333 5.509863 3.964403 4.173719 1.783193 2.158807 3.419472 2.234432 3.552508 4.029733 6.393375 7.025967 7.013676 7.533900 6.704392 2.932163 2.954397 2.104152 6.645673 6.321462 5.928269 7.549576 6.971874 7.029532 7.696775 7.975955 7.242497 3.623789 4.504855 3.570331 0.985594 1.549172 0.000000 3.848837 7.123570 4.442963 4.628857 5.024458 5.299734 5.644907 5.333185 4.342211 6.317170 5.599861 4.502620 5.360652 4.835069 4.429809 4.612485 6.654295 6.466269 6.714716 4.398306 4.581856 4.184426 2.806685 1.839466 3.225605 2.716505 2.975727 3.152101 2.749584 1.774334 3.188959 6.849362 7.718197 6.232431 0.000000 3.336063 7.075954 4.918808 5.254374 5.767789 5.531656 5.794755 5.878418 4.621800 6.356215 5.551814 4.857057 5.743780 4.619918 4.096837 4.596271 7.079079 6.764428 7.192362 3.673626 3.931164 3.617309 3.078464 2.236504 3.568133 1.733896 2.116320 2.234868 3.172662 2.290662 3.753122 7.386872 8.213139 6.686076 0.990706 0.000000 4.609818 7.899838 5.218361 5.262219 5.527834 5.744293 6.215656 5.990186 4.810749 7.078735 6.410653 5.319819 6.133365 5.793924 5.357930 5.554980 7.321847 7.185294 7.284875 5.025763 5.087730 4.927079 3.438894 2.483617 3.962360 3.202641 3.607231 3.718545 3.375498 2.410774 3.827189 7.213959 8.070392 6.613993 0.964977 1.567127 0.000000 4.262188 3.239893 3.968263 4.126230 5.054141 3.651303 3.182818 4.072247 3.166727 2.713004 1.746008 4.115467 4.982667 2.746151 3.115472 3.054695 4.435385 3.714714 4.827691 2.741933 3.158282 1.758337 4.821436 4.494558 4.426439 4.054261 3.975353 3.430329 2.749598 3.162365 3.121071 5.657198 6.286643 4.927034 4.233891 4.016304 5.106160 0.000000 3.586942 3.771494 3.529988 4.096649 5.041765 4.512094 4.029717 4.148358 3.959815 3.294193 2.341672 3.472628 4.297258 1.760014 2.203267 2.153067 4.692486 4.054678 5.231628 3.173737 3.795775 2.268872 4.292743 4.152379 3.843668 4.019329 3.703431 3.540928 3.185424 3.454343 3.359928 6.262284 6.941192 5.622794 4.289894 4.059689 5.228498 0.986955 0.000000 0.964991 8.189314 5.480753 6.842478 7.504984 8.350949 8.166634 7.428206 7.534225 7.731694 6.779479 4.717061 5.215815 3.460011 2.500062 3.754794 8.591862 8.208857 9.136405 5.116305 5.973112 5.011876 3.241531 3.644908 3.640033 3.443663 2.478951 3.919831 6.011922 5.474160 6.164007 10.042117 10.872057 9.448455 4.631989 4.109043 5.310272 5.163564 4.443552 0.000000 4.329355 3.657116 3.515060 3.454422 4.326297 3.139802 2.891023 3.519343 2.461187 2.920605 2.109687 3.807936 4.727242 3.126349 3.410281 3.165384 4.126987 3.552849 4.399168 3.070781 3.331694 2.173328 4.361197 3.906639 3.983073 3.903603 3.923115 3.414266 1.764704 2.225851 2.202430 5.065354 5.780422 4.340273 3.502794 3.464012 4.342421 0.986311 1.568349 5.280886 0.000000 0.988990 7.483726 4.164591 5.438048 6.042728 7.228249 7.132432 6.108743 6.350834 6.882475 5.981232 3.502084 4.120151 2.983322 2.156641 2.942058 7.413666 7.133015 7.893905 4.840545 5.583649 4.553252 1.753762 2.126311 2.177229 3.058160 2.214271 3.578224 4.690709 4.115383 4.758571 8.725520 9.595775 8.182094 3.337095 3.054060 4.081549 4.402139 3.745612 1.563080 4.268276 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:3.9953,-.3841,-.7553;-2.801,1.6242,-2.7111;-.148,-2.6982,-.2783;-1.5999,-2.1925,.5365;-1.9583,-2.8013,1.1943;-2.86,1.854,.8496;-2.8682,1.7574,-.1219;-2.3719,-1.8872,-.0061;-2.0503,1.3752,1.1184;-2.5851,1.1501,-1.8993;-1.6014,1.1618,-1.8175;.7337,-2.8728,-.682;.7116,-3.7858,-.9935;1.6699,-.8002,-2.3014;2.5351,-.6162,-1.8844;1.3256,-1.5709,-1.804;-3.6903,-1.2163,-.8938;-3.3177,-.4248,-1.3338;-4.2101,-.8495,-.1478;1.6468,3.292,-.6473;1.1174,3.8925,-.1084;1.0355,2.5564,-.8877;2.8156,-2.0882,1.0202;2.4503,-1.3823,1.5914;2.0628,-2.3999,.4766;3.4274,1.8075,.8958;3.722,1.1118,.2733;2.8147,2.3695,.3731;-.5904,.2742,1.2856;.2596,.223,1.7743;-.892,-.6462,1.1333;-4.8542,.0112,1.3439;-5.7061,.4376,1.19;-4.1854,.7283,1.2442;1.9067,.1614,2.4311;2.4627,.8252,1.9498;2.0624,.3044,3.3727;.0473,1.1461,-1.2429;.6265,.4598,-1.6524;4.8821,-.6536,-1.024;-.1427,.8165,-.333;3.6807,-1.068,-.114; 0.4287880 0.2235343 0.1993774 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= 1.19D-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= 484 484 484 484 484 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74422613118 -1070.74422613 1 1.067091655140e+03 -5.064547692924e+03 1.660053078405e+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. PT9952.500S Tue Nov 5 08:50:43 2024 -19.13043 -19.12949 -19.12851 -19.12773 -19.12690 -19.12125 -19.12072 -19.11752 -19.11663 -19.11575 -19.11482 -19.11397 -19.11372 -19.11258 -1.02987 -1.02359 -1.02224 -1.01831 -1.01533 -1.01252 -1.01047 -1.00882 -1.00320 -0.99958 -0.99506 -0.99411 -0.99083 -0.98826 -0.54495 -0.54262 -0.54137 -0.54021 -0.53714 -0.53173 -0.53122 -0.52960 -0.52774 -0.52554 -0.52257 -0.52073 -0.52023 -0.51829 -0.44271 -0.43774 -0.43347 -0.42377 -0.41178 -0.41006 -0.40201 -0.39837 -0.39491 -0.39172 -0.38340 -0.37925 -0.37479 -0.36224 -0.33179 -0.32964 -0.32820 -0.32676 -0.32608 -0.32260 -0.32128 -0.32035 -0.31895 -0.31805 -0.31726 -0.31546 -0.31474 -0.31415 -0.00055 0.02565 0.03435 0.04513 0.05304 0.06110 0.07253 0.07936 0.08406 0.09431 0.10232 0.10944 0.11114 0.11490 0.11981 0.12131 0.12362 0.13491 0.13929 0.14381 0.14516 0.15482 0.15853 0.16048 0.16290 0.17023 0.17949 0.18289 0.18392 0.18590 0.18858 0.19366 0.19632 0.20370 0.20626 0.20957 0.21320 0.22088 0.22239 0.22739 0.23323 0.23645 0.24106 0.24162 0.24614 0.24791 0.25104 0.26004 0.26432 0.26814 0.27110 0.27413 0.27710 0.27824 0.28218 0.28593 0.28742 0.28880 0.29362 0.29655 0.30170 0.30423 0.30767 0.31453 0.32215 0.32534 0.32728 0.33485 0.35689 0.36319 0.36880 0.38464 0.41541 0.41967 0.44170 0.44863 0.45408 0.46292 0.46806 0.47987 0.49013 0.50184 0.51197 0.51710 0.52523 0.53323 0.53940 0.54641 0.55474 0.55736 0.56360 0.56580 0.57555 0.58616 0.58840 0.59176 0.59691 0.60346 0.61091 0.62390 0.62655 0.64122 0.64501 0.65196 0.66345 0.66985 0.67668 0.68578 0.69291 0.69949 0.71752 0.72973 0.93731 0.94418 0.96452 0.97306 0.97611 0.98272 0.99497 0.99726 1.00055 1.00767 1.01668 1.02138 1.02321 1.02647 1.03571 1.04393 1.04773 1.05256 1.05368 1.05851 1.06671 1.07268 1.07584 1.08089 1.08296 1.08640 1.09089 1.09611 1.09952 1.10874 1.11749 1.12020 1.12535 1.12833 1.13994 1.14660 1.15004 1.15616 1.16019 1.16959 1.19337 1.20490 1.22363 1.23852 1.25762 1.25967 1.26367 1.27920 1.28450 1.28460 1.30024 1.30686 1.31323 1.32395 1.32609 1.33554 1.34008 1.34082 1.35449 1.36329 1.37715 1.38712 1.39134 1.39783 1.40698 1.41199 1.42006 1.43352 1.43700 1.44151 1.45437 1.46680 1.47326 1.47988 1.48824 1.49417 1.50169 1.52691 1.53025 1.53576 1.55316 1.55471 1.57133 1.58444 1.59287 1.60015 1.60936 1.62075 1.62507 1.62638 1.63708 1.64869 1.67261 1.68563 1.68768 1.70668 1.71535 1.71764 1.72848 1.72956 1.74426 1.76438 1.77609 1.78121 1.78949 1.80009 1.81189 1.81550 1.83163 1.84514 1.85540 1.87821 2.03398 2.03809 2.04154 2.04512 2.04896 2.05486 2.06135 2.18659 2.21866 2.24367 2.24956 2.26775 2.28930 2.30002 2.31082 2.31437 2.33420 2.34623 2.36348 2.36698 2.37421 2.39599 2.41836 2.43752 2.44835 2.45490 2.48161 2.50893 2.54318 2.56182 2.57526 2.58104 2.58512 2.59744 2.60796 2.67977 2.69111 2.70566 2.71366 2.72219 2.72833 2.73039 2.74162 2.75039 2.76264 2.76516 2.77996 2.79424 2.81017 2.82107 2.83171 2.84422 2.87476 2.88071 2.89719 2.91110 3.06610 3.07102 3.07484 3.08124 3.08736 3.08833 3.09198 3.09846 3.10287 3.10683 3.11452 3.11903 3.12347 3.12594 3.13895 3.14816 3.15124 3.15520 3.16205 3.16613 3.16776 3.17248 3.17304 3.17969 3.18681 3.19250 3.20203 3.21161 3.30090 3.30392 3.30427 3.30977 3.31617 3.32103 3.32493 3.33243 3.33558 3.34216 3.35623 3.37054 3.38054 3.39441 3.68689 3.69260 3.70207 3.71942 3.72538 3.72936 3.73114 3.73506 3.74189 3.74784 3.75438 3.76014 3.76893 3.79295 3.90724 3.91379 3.92117 3.92430 3.92795 3.93105 3.93374 3.93825 3.94097 3.94674 3.94993 3.96040 3.98469 4.00668 5.00314 5.00605 5.01295 5.01889 5.02323 5.03217 5.03921 5.04300 5.05541 5.06267 5.06928 5.07701 5.12564 5.20127 5.36515 5.37385 5.39154 5.42141 5.43015 5.44724 5.45540 5.46235 5.46861 5.48161 5.49158 5.50972 5.51719 5.54235 5.65492 5.65649 5.66856 5.67451 5.67484 5.68576 5.68940 5.70402 5.70595 5.72688 5.74098 5.75227 5.78256 5.78822 49.87079 49.88863 49.89954 49.90340 49.90871 49.92090 49.92665 49.93624 49.93758 49.94256 49.96007 49.96238 49.97027 49.98859 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 -0.750517 0.355398 0.428703 -0.766039 0.332376 -0.689459 0.333022 0.422113 0.370911 -0.765993 0.400049 -0.773095 0.348967 -0.772645 0.376752 0.388988 -0.738369 0.379927 0.375875 -0.741498 0.309887 0.409898 -0.766152 0.388235 0.394459 -0.762968 0.362935 0.408997 -0.839003 0.444886 0.400405 -0.752379 0.324713 0.403962 -0.768501 0.411903 0.347314 -0.861682 0.454408 0.342654 0.427873 0.402689 -0.00000 -1.2769 -3.8105 1.3336 4.2343 -100.9487 -90.5567 -96.7022 -13.9698 6.0748 -2.4086 -4.8795 5.5125 -0.6330 -13.9698 6.0748 -2.4086 -13.8257 -77.6464 44.7887 -40.8520 0.6348 -44.7024 3.4379 12.8743 -8.8949 51.2220 -3505.5860 -1447.9632 -994.8778 -460.2796 -210.7955 -12.8627 85.2528 234.2583 -56.6478 -1216.4512 -936.1863 -481.3629 -41.2611 -29.5969 -37.0805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7442261 RMSD=6.331e-09 Dipole=-0.9153457,-1.1416854,-0.7961652 Quadrupole=-7.1814246,-2.1050104,9.2864351,-6.1568878,-1.4542583,5.9518692 PG=C01 [X(H28O14)] 0 2.6791569375 1.3779228655 -2.740160565 0 -2.4677961907 2.4690286635 2.3946897427 0 -1.518439604 -0.7915782105 -2.0894180279 0 -2.108770595 -1.6425680627 -0.6912792148 0 -2.4318681968 -2.5401705607 -0.8386470011 0 -1.0393838329 -0.6719024244 3.3055548827 0 -1.4645991072 0.1672677307 3.0441891255 0 -2.7791533417 -1.2003999266 -0.1093474046 0 -0.5276349544 -0.9240410696 2.5108660633 0 -2.2140815045 1.6035553682 2.0525457746 0 -1.4009987719 1.7407945985 1.5097850539 0 -1.0613322316 -0.3072972838 -2.8157110692 0 -1.6366917064 -0.3732605594 -3.5875518558 0 0.0521250292 2.1290167589 -2.0289691648 0 0.9829046387 2.0033298964 -2.3012781666 0 -0.3990441122 1.3184529643 -2.3442051682 0 -3.8373113853 -0.4242987956 1.0106474531 0 -3.3317781808 0.3482163728 1.3372320441 0 -3.7852879691 -1.069371405 1.7471544254 0 2.6332910638 2.1660469808 1.5513788926 0 2.7104893483 1.7935607099 2.4382622297 0 1.7055697259 1.9786098411 1.2742681814 0 1.6103127995 -1.1123389442 -3.0637129035 0 1.8800373359 -1.4399795309 -2.1817193782 0 0.6584052802 -0.8966811939 -2.9822008993 0 3.9164454564 0.5900653181 -0.3526523471 0 3.5761077546 0.9530298551 -1.1957739175 0 3.5026943319 1.1440917015 0.3447165043 0 0.1595324628 -1.1813142617 0.8276450132 0 0.9927457937 -1.4630881968 0.3915854698 0 -0.5789307336 -1.4525042124 0.2424044646 0 -3.3084299206 -2.2285657558 3.0923958319 0 -3.8347334587 -2.1086374822 3.8922839081 0 -2.4745814016 -1.7289999157 3.2552638977 0 2.5143825954 -1.7331561602 -0.4801641917 0 3.0874344084 -0.9327203325 -0.3687569953 0 3.0667793396 -2.4967829788 -0.2730119245 0 0.1123854385 1.5626070317 0.6574589684 0 0.0827986961 1.7964990752 -0.3009242485 0 3.1463854898 1.7057056209 -3.5182755935 0 0.1528457766 0.5774664628 0.6833372434 0 2.348238925 0.4761794436 -2.9756471852 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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:2.6792,1.3779,-2.7402;-2.4678,2.469,2.3947;-1.5184,-.7916,-2.0894;-2.1088,-1.6426,-.6913;-2.4319,-2.5402,-.8386;-1.0394,-.6719,3.3056;-1.4646,.1673,3.0442;-2.7792,-1.2004,-.1093;-.5276,-.924,2.5109;-2.2141,1.6036,2.0525;-1.401,1.7408,1.5098;-1.0613,-.3073,-2.8157;-1.6367,-.3733,-3.5876;.0521,2.129,-2.029;.9829,2.0033,-2.3013;-.399,1.3185,-2.3442;-3.8373,-.4243,1.0106;-3.3318,.3482,1.3372;-3.7853,-1.0694,1.7472;2.6333,2.166,1.5514;2.7105,1.7936,2.4383;1.7056,1.9786,1.2743;1.6103,-1.1123,-3.0637;1.88,-1.44,-2.1817;.6584,-.8967,-2.9822;3.9164,.5901,-.3527;3.5761,.953,-1.1958;3.5027,1.1441,.3447;.1595,-1.1813,.8276;.9927,-1.4631,.3916;-.5789,-1.4525,.2424;-3.3084,-2.2286,3.0924;-3.8347,-2.1086,3.8923;-2.4746,-1.729,3.2553;2.5144,-1.7332,-.4802;3.0874,-.9327,-.3688;3.0668,-2.4968,-.273;.1124,1.5626,.6575;.0828,1.7965,-.3009;3.1464,1.7057,-3.5183;.1528,.5775,.6833;2.3482,.4762,-2.9756; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF180/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF180 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1266.6875748379 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) -0.0434948843 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.351757 0.000000 4.769698 5.624950 0.000000 6.020426 5.153381 1.739962 0.000000 6.714893 5.962200 2.335884 0.965298 0.000000 7.387828 3.568681 5.417522 4.249760 4.754350 0.000000 7.217694 2.593522 5.222663 4.200498 4.831382 0.976384 0.000000 6.584989 4.453297 2.382690 0.991751 1.564439 3.868807 3.680130 0.000000 6.569310 3.910325 4.707638 3.642802 4.178183 0.978259 1.534044 3.465722 0.000000 6.853082 0.964613 4.834920 4.251704 5.057360 2.850904 1.899474 3.585422 3.072931 0.000000 5.902659 1.565707 4.402382 4.097898 4.990440 3.029301 2.198733 3.629260 2.977629 0.987182 0.000000 4.103283 6.069135 0.985382 2.719060 3.282206 6.132154 5.892900 3.327604 5.388657 5.355382 4.797913 0.000000 4.734054 6.675070 1.559929 3.197248 3.589468 6.925380 6.655958 3.753303 6.222866 6.004322 5.523371 0.964950 0.000000 2.823337 5.102389 3.316655 4.547938 5.421107 6.123209 5.646755 4.773479 5.501580 4.697932 3.845135 2.791841 3.397451 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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:3.9953,-.3841,-.7553;-2.801,1.6242,-2.7111;-.148,-2.6982,-.2783;-1.5999,-2.1925,.5365;-1.9583,-2.8013,1.1943;-2.86,1.854,.8496;-2.8682,1.7574,-.1219;-2.3719,-1.8872,-.0061;-2.0503,1.3752,1.1184;-2.5851,1.1501,-1.8993;-1.6014,1.1618,-1.8175;.7337,-2.8728,-.682;.7116,-3.7858,-.9935;1.6699,-.8002,-2.3014;2.5351,-.6162,-1.8844;1.3256,-1.5709,-1.804;-3.6903,-1.2163,-.8938;-3.3177,-.4248,-1.3338;-4.2101,-.8495,-.1478;1.6468,3.292,-.6473;1.1174,3.8925,-.1084;1.0355,2.5564,-.8877;2.8156,-2.0882,1.0202;2.4503,-1.3823,1.5914;2.0628,-2.3999,.4766;3.4274,1.8075,.8958;3.722,1.1118,.2733;2.8147,2.3695,.3731;-.5904,.2742,1.2856;.2596,.223,1.7743;-.892,-.6462,1.1333;-4.8542,.0112,1.3439;-5.7061,.4376,1.19;-4.1854,.7283,1.2442;1.9067,.1614,2.4311;2.4627,.8252,1.9498;2.0624,.3044,3.3727;.0473,1.1461,-1.2429;.6265,.4598,-1.6524;4.8821,-.6536,-1.024;-.1427,.8165,-.333;3.6807,-1.068,-.114; 0.4287880 0.2235343 0.1993774 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= 6.65D-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= 864 864 864 864 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75520094711 -1070.78126161335 -0.026060666240 -1070.78136722148 -0.000105608126 -1070.78138617637 -0.000018954892 -1070.78139630374 -0.000010127370 -1070.78139638720 -0.000000083457 -1070.78139640270 -0.000000015501 -1070.78139640319 -0.000000000491 -1070.78139640 8 1.066996190049e+03 -5.064850522282e+03 1.660414202582e+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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0.22811 0.23308 0.23653 0.23798 0.24263 0.24386 0.24789 0.25678 0.25935 0.26448 0.26882 0.27080 0.27356 0.27571 0.27888 0.28159 0.28313 0.28502 0.29132 0.29346 0.29786 0.29937 0.30366 0.30842 0.31220 0.31524 0.31890 0.32596 0.34065 0.35209 0.36060 0.37243 0.38246 0.40170 0.42041 0.42478 0.43916 0.44686 0.45370 0.45762 0.46886 0.47387 0.47783 0.48815 0.49336 0.49473 0.50046 0.51387 0.51686 0.51980 0.52693 0.52843 0.53186 0.53352 0.54263 0.54878 0.55541 0.55873 0.56211 0.56723 0.57381 0.57984 0.58220 0.59374 0.59650 0.60590 0.61354 0.61514 0.62618 0.63669 0.63769 0.64387 0.65016 0.65280 0.65636 0.66186 0.66804 0.67511 0.68326 0.69724 0.70570 0.71592 0.71934 0.72675 0.73351 0.73601 0.73960 0.74745 0.75572 0.76724 0.76853 0.77097 0.77729 0.79150 0.80049 0.80552 0.81861 0.82207 0.82596 0.83353 0.84003 0.85015 0.85578 0.85979 0.86637 0.86689 0.87154 0.87327 0.88167 0.89144 0.89401 0.89772 0.90092 0.90368 0.91159 0.91720 0.91937 0.92405 0.93079 0.93328 0.94187 0.94290 0.95033 0.95460 0.96162 0.96288 0.96546 0.97358 0.97987 0.98323 0.99027 0.99614 1.00106 1.00553 1.00766 1.01285 1.01476 1.02082 1.02747 1.03057 1.03384 1.03815 1.04519 1.04728 1.05843 1.06159 1.06431 1.06768 1.07181 1.07570 1.07803 1.07944 1.08791 1.09257 1.09462 1.09740 1.10220 1.10705 1.11723 1.12292 1.12472 1.12783 1.13516 1.14039 1.15031 1.15376 1.16125 1.16528 1.17561 1.17796 1.18483 1.18761 1.20189 1.21683 1.21772 1.22672 1.23654 1.24188 1.24363 1.25143 1.25400 1.26347 1.27226 1.27473 1.27933 1.28606 1.30030 1.30522 1.30965 1.32182 1.32678 1.33089 1.33828 1.34842 1.35721 1.36172 1.36501 1.37596 1.38450 1.39524 1.40539 1.41134 1.42005 1.42872 1.43654 1.44543 1.45165 1.45324 1.46260 1.48090 1.48452 1.49170 1.49904 1.50481 1.50868 1.51377 1.52466 1.53067 1.53779 1.54582 1.55668 1.56289 1.56529 1.58197 1.58844 1.58893 1.59566 1.60023 1.61128 1.62263 1.62501 1.63737 1.63877 1.64716 1.65984 1.69349 1.69845 1.70901 1.72541 1.73993 1.76301 1.77493 1.78853 1.80942 1.81140 1.82846 1.84192 1.85345 1.87187 1.89369 1.91531 1.92076 1.94185 1.96340 1.97838 2.00251 2.02356 2.04967 2.05418 2.08466 2.10901 2.11733 2.13466 2.15332 2.16843 2.18682 2.19650 2.22034 2.23192 2.23738 2.25039 2.26507 2.28496 2.29087 2.31142 2.31261 2.33456 2.35692 2.36688 2.38947 2.39346 2.42044 2.68900 2.70453 2.72433 2.74058 2.74689 2.76106 2.76632 2.76839 2.77597 2.78310 2.79846 2.79910 2.82188 2.83093 2.84019 2.84921 2.85684 2.87169 2.88143 2.90686 2.92408 2.94563 2.95647 2.97955 2.99301 3.01927 3.03007 3.09584 3.10480 3.13125 3.14252 3.15068 3.15544 3.16230 3.17659 3.19758 3.20620 3.21269 3.22844 3.23474 3.24245 3.25652 3.26007 3.26987 3.27536 3.28386 3.29373 3.29888 3.31088 3.31855 3.32437 3.33135 3.33568 3.34611 3.35122 3.35689 3.36106 3.38265 3.39404 3.40320 3.41346 3.41638 3.42031 3.42489 3.43310 3.44004 3.44380 3.44610 3.45138 3.46279 3.47093 3.47443 3.47967 3.48535 3.48885 3.49363 3.49689 3.50810 3.51108 3.51856 3.53072 3.53614 3.53788 3.54341 3.55003 3.56437 3.56818 3.57273 3.57798 3.59103 3.60268 3.61577 3.62733 3.63296 3.64075 3.65099 3.68003 3.73856 3.82324 3.82558 3.83040 3.83382 3.84240 3.87622 3.88874 3.91035 3.92380 3.93769 3.97845 3.98353 3.99654 4.00018 4.02102 4.02118 4.04321 4.04841 4.06319 4.07671 4.08555 4.11184 4.12749 4.13578 4.14248 4.15225 4.16230 4.16509 4.17686 4.18559 4.19658 4.20745 4.21153 4.22444 4.23511 4.23861 4.25330 4.26309 4.27657 4.28087 4.30125 4.31741 4.32314 4.33352 4.34224 4.34978 4.35857 4.36220 4.38312 4.38785 4.39774 4.40949 4.42289 4.43010 4.43500 4.50292 4.64158 4.64445 4.64874 4.65126 4.65907 4.66395 4.66614 4.71814 4.73634 4.74063 4.76587 4.77387 4.80399 4.81480 4.83444 4.85419 4.86367 4.87213 4.88406 4.88865 4.89091 4.89477 4.89949 4.90453 4.91672 4.93531 4.95604 4.97434 5.02450 5.02782 5.03822 5.03970 5.04673 5.05074 5.06052 5.12849 5.13913 5.15498 5.16144 5.16870 5.17121 5.18461 5.18884 5.19625 5.20060 5.21409 5.22502 5.22651 5.24755 5.25160 5.26063 5.26776 5.27731 5.28607 5.28706 5.29291 5.29412 5.29794 5.30671 5.30895 5.31923 5.32367 5.33946 5.34409 5.35650 5.36201 5.36649 5.37350 5.37406 5.37790 5.38666 5.39156 5.39738 5.40942 5.41510 5.41950 5.42194 5.42556 5.42780 5.43353 5.43813 5.44554 5.44830 5.46180 5.46681 5.47545 5.48084 5.48649 5.49394 5.49747 5.50566 5.53000 5.53584 5.54146 5.55618 5.57074 5.57241 5.57756 5.58047 5.58521 5.58727 5.58989 5.59543 5.59986 5.60290 5.60676 5.61085 5.61362 5.61909 5.62500 5.62648 5.65033 5.66061 5.67504 5.68401 5.69532 5.69971 5.70774 5.71694 5.72535 5.73120 5.74413 5.75366 5.75664 5.76371 5.78555 5.80654 5.82797 5.83933 5.85660 5.89084 5.91500 5.91834 5.92829 5.93488 5.96245 5.96923 5.99599 6.01114 6.02686 6.93354 6.94048 6.95033 6.95682 6.96154 6.96948 6.98149 6.98540 6.98899 6.99489 7.00596 7.01210 7.01696 7.02213 7.03044 7.03671 7.03717 7.05810 7.06821 7.07455 7.08022 7.09335 7.09768 7.12376 7.13436 7.14321 7.16303 7.20960 14.35285 14.36689 14.37138 14.37467 14.37977 14.38055 14.38567 14.38879 14.39092 14.39624 14.39815 14.40024 14.40328 14.40662 14.40877 14.40990 14.41465 14.41738 14.42127 14.42784 14.43079 14.43954 14.44085 14.44741 14.45089 14.45262 14.46012 14.46527 14.46593 14.47494 14.47643 14.48130 14.48519 14.49213 14.49662 14.50011 14.50590 14.52747 14.52822 14.53471 14.54764 14.59487 14.66936 14.67106 14.67665 14.67948 14.68098 14.68245 14.68579 14.69185 14.69690 14.70593 14.70696 14.71919 14.73156 14.74482 15.05201 15.05302 15.05560 15.06065 15.06536 15.06836 15.06889 15.07293 15.07640 15.07849 15.08195 15.08486 15.08699 15.10213 50.00741 50.02348 50.02531 50.02758 50.03477 50.03794 50.05222 50.05969 50.06651 50.07699 50.07982 50.10813 50.11295 50.14323 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 -0.769279 0.312516 0.491909 -0.809147 0.291811 -0.752438 0.353055 0.508273 0.394372 -0.768214 0.482441 -0.781849 0.304776 -0.862859 0.408932 0.432855 -0.827256 0.403390 0.417344 -0.817672 0.289973 0.511136 -0.867440 0.428717 0.438150 -0.866135 0.414002 0.456920 -0.891329 0.466000 0.431130 -0.793400 0.292951 0.477307 -0.785665 0.480801 0.311467 -1.020855 0.500751 0.299714 0.536102 0.476742 -0.00000 -1.1798 -3.7516 1.2878 4.1382 -99.5529 -89.5187 -95.4278 -13.1243 5.8383 -2.3883 -4.7197 5.3144 -0.5947 -13.1243 5.8383 -2.3883 -11.7386 -75.6642 43.3168 -39.3485 -0.2414 -42.9422 3.7450 12.7851 -8.4336 49.7965 -3483.4428 -1436.6256 -984.7835 -440.8434 -207.6078 -10.6207 84.3877 229.6315 -55.6080 -1196.2447 -923.9683 -476.9213 -42.2493 -28.3140 -34.3811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF180 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7813964 RMSD=7.331e-09 Dipole=-0.8809755,-1.1087091,-0.80334 Quadrupole=-6.7615741,-1.9417162,8.7032902,-5.817372,-1.3255974,5.7486503 PG=C01 [X(H28O14)] 0 2.6791569375 1.3779228655 -2.740160565 0 -2.4677961907 2.4690286635 2.3946897427 0 -1.518439604 -0.7915782105 -2.0894180279 0 -2.108770595 -1.6425680627 -0.6912792148 0 -2.4318681968 -2.5401705607 -0.8386470011 0 -1.0393838329 -0.6719024244 3.3055548827 0 -1.4645991072 0.1672677307 3.0441891255 0 -2.7791533417 -1.2003999266 -0.1093474046 0 -0.5276349544 -0.9240410696 2.5108660633 0 -2.2140815045 1.6035553682 2.0525457746 0 -1.4009987719 1.7407945985 1.5097850539 0 -1.0613322316 -0.3072972838 -2.8157110692 0 -1.6366917064 -0.3732605594 -3.5875518558 0 0.0521250292 2.1290167589 -2.0289691648 0 0.9829046387 2.0033298964 -2.3012781666 0 -0.3990441122 1.3184529643 -2.3442051682 0 -3.8373113853 -0.4242987956 1.0106474531 0 -3.3317781808 0.3482163728 1.3372320441 0 -3.7852879691 -1.069371405 1.7471544254 0 2.6332910638 2.1660469808 1.5513788926 0 2.7104893483 1.7935607099 2.4382622297 0 1.7055697259 1.9786098411 1.2742681814 0 1.6103127995 -1.1123389442 -3.0637129035 0 1.8800373359 -1.4399795309 -2.1817193782 0 0.6584052802 -0.8966811939 -2.9822008993 0 3.9164454564 0.5900653181 -0.3526523471 0 3.5761077546 0.9530298551 -1.1957739175 0 3.5026943319 1.1440917015 0.3447165043 0 0.1595324628 -1.1813142617 0.8276450132 0 0.9927457937 -1.4630881968 0.3915854698 0 -0.5789307336 -1.4525042124 0.2424044646 0 -3.3084299206 -2.2285657558 3.0923958319 0 -3.8347334587 -2.1086374822 3.8922839081 0 -2.4745814016 -1.7289999157 3.2552638977 0 2.5143825954 -1.7331561602 -0.4801641917 0 3.0874344084 -0.9327203325 -0.3687569953 0 3.0667793396 -2.4967829788 -0.2730119245 0 0.1123854385 1.5626070317 0.6574589684 0 0.0827986961 1.7964990752 -0.3009242485 0 3.1463854898 1.7057056209 -3.5182755935 0 0.1528457766 0.5774664628 0.6833372434 0 2.348238925 0.4761794436 -2.9756471852