Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF407 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:-1.439,-2.8735,-1.4597;1.5726,3.9607,.42;1.791,1.8489,-.7005;-3.0669,-1.8695,-3.4352;-3.8437,-2.4386,-3.4153;1.4196,-.5027,2.9219;1.4775,-.7038,3.861;-2.4429,-2.292,-2.8098;2.0069,.281,2.7728;1.4386,3.0346,.6444;.4663,2.9164,.7542;2.0362,1.1432,-1.3302;1.4069,.4196,-1.1504;2.4949,-2.0821,.8358;3.17,-1.4446,.5398;2.1521,-1.6783,1.6543;-.9625,-.1573,1.6238;-.1679,-.2547,2.1899;-1.0618,.8,1.4456;3.0534,1.5489,2.3519;2.4815,2.1554,1.843;3.5714,1.0964,1.6616;.3969,-1.0772,-.6305;-.1298,-.6992,.107;1.1466,-1.5236,-.1726;-1.6947,1.7619,-1.6628;-2.4417,1.1114,-1.6033;-.9182,1.231,-1.8715;-1.1606,2.4464,.8238;-1.8195,3.0633,1.159;-1.4113,2.2467,-.1198;-3.0665,-1.6858,.5965;-2.3643,-1.1849,1.0497;-2.5786,-2.2493,-.0274;4.0834,.131,.1287;3.4089,.5096,-.4843;4.9279,.2017,-.3268;-3.727,.0393,-1.4955;-3.5487,-.5083,-.7027;-.7058,-2.261,-1.2164;-3.5576,-.5731,-2.2396;-1.0616,-3.7581,-1.4439; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520733/Gau-214438.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520733/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF407/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 CONF407 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 6 9 10 10 11 12 12 13 14 14 14 15 17 17 17 17 19 20 20 22 23 23 23 26 26 26 27 29 29 32 32 32 35 35 38 38 8 34 40 42 10 10 12 5 8 41 7 9 16 18 20 11 21 29 13 36 23 15 16 25 35 18 19 24 33 29 21 22 35 24 25 40 27 28 31 38 30 31 33 34 39 36 37 39 41 1.7801 1.9339 0.9859 0.9619 0.9622 1.8273 0.977 0.9631 0.9793 1.8305 0.9622 0.9907 1.8775 1.7657 1.697 0.9856 1.8159 1.6949 0.9757 1.7324 1.879 0.9746 0.975 1.7739 1.8671 0.9805 0.9787 1.8132 1.8305 1.7627 0.9766 0.9745 1.8826 0.982 0.9854 1.7206 0.9923 0.9635 1.642 1.6772 0.9628 0.9965 0.9743 0.972 1.8185 0.987 0.9621 0.9799 0.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 8 34 34 40 5 5 8 7 7 7 9 9 16 2 2 2 3 3 11 3 3 13 15 15 16 14 6 18 18 18 19 19 24 9 9 21 20 13 13 13 24 24 25 27 27 28 11 11 11 19 19 30 33 33 34 1 15 15 15 22 22 36 27 27 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 34 40 42 40 42 42 8 41 41 9 16 18 16 18 18 3 11 21 11 21 21 13 36 36 16 25 25 35 14 19 24 33 24 33 33 21 22 22 35 24 25 40 25 40 40 28 31 31 19 30 31 30 31 31 34 39 39 32 22 36 37 36 37 37 39 41 41 97.1199 113.8035 122.2868 93.1492 121.0602 105.9935 104.2325 100.8837 93.4012 106.0538 120.3038 119.2193 99.3473 111.0707 99.141 115.2089 106.191 122.6793 101.2118 93.4894 115.7854 104.7769 98.5299 98.618 103.1526 98.5038 94.5653 163.2986 164.4288 106.5306 94.6556 138.2355 100.7554 114.4755 85.4994 103.4244 99.0095 103.3318 163.6376 100.918 94.6184 142.9691 103.4993 100.1847 109.5231 104.9833 105.4921 103.1283 102.691 119.5659 104.9595 120.9301 99.2633 106.6182 103.5768 100.9878 92.8603 163.3929 96.9155 97.2449 126.5661 97.0723 125.9074 106.1235 105.6511 102.6269 103.5366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 4 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 4 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 41 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 41 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 38 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 38 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 3 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 3 -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 -2 173.4489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4804 174.7234 174.3345 173.6406 176.8449 171.518 171.0013 182.8609 171.1924 180.5686 174.9954 171.5199 170.1272 180.6392 174.3245 175.3776 183.7632 188.7688 183.4439 188.253 186.0512 169.5627 186.2072 173.1594 172.1052 184.7172 178.8663 185.0211 175.6492 180.8218 171.1433 173.0134 188.5616 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 34 34 40 40 42 42 8 8 8 34 34 34 42 42 42 8 40 42 5 5 8 8 7 7 7 9 9 9 16 16 16 7 7 16 16 18 18 2 2 11 11 21 21 7 9 18 2 2 3 3 11 11 2 2 2 3 3 3 21 21 21 3 3 3 36 36 36 3 3 3 13 13 13 16 25 15 25 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 33 33 33 18 18 18 24 24 24 33 33 33 18 18 19 19 24 24 9 21 20 20 20 27 27 27 28 28 28 28 28 31 31 33 39 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 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 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 34 34 34 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 35 35 15 15 16 16 23 23 23 23 23 23 35 35 35 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 35 35 35 29 29 29 29 29 29 38 38 38 38 34 34 38 38 38 38 5 41 5 41 5 41 13 24 25 13 24 25 13 24 25 32 32 32 27 39 27 39 19 24 33 19 24 33 19 24 33 21 22 21 22 21 22 13 36 13 36 13 36 14 14 14 9 22 9 22 9 22 19 30 31 19 30 31 19 30 31 24 25 40 24 25 40 15 22 37 15 22 37 35 35 6 6 13 24 40 13 24 40 22 36 37 13 25 40 13 25 40 13 25 40 11 30 31 11 30 31 11 30 31 34 39 34 39 34 39 35 35 15 36 37 11 19 30 11 19 30 39 41 39 41 1 1 27 41 27 41 -70.9288 29.5499 -165.9546 -65.4759 62.0142 162.4929 -23.9196 95.8406 -156.7471 -120.6507 -0.8905 106.5218 117.067 -123.1727 -15.7604 -68.3906 46.0799 156.8899 -175.5758 76.468 79.8732 -28.0831 106.4031 -153.0551 -72.4486 -19.601 80.9407 161.5473 -121.739 -21.1972 59.4094 -130.6053 123.9211 104.5355 -0.938 2.5625 -102.911 -148.7879 111.3195 -33.3586 -133.2512 83.2679 -16.6247 -166.7659 -51.8797 61.4193 159.5902 -99.7473 -79.3091 21.3534 23.0044 123.6669 -172.6732 -34.8966 85.2707 67.5869 -154.6365 -34.4693 -28.6851 109.0915 -130.7413 1.4887 -102.6233 128.3767 101.137 -2.9749 -131.975 109.9073 12.8179 -117.8635 4.1882 -92.9012 136.4174 -41.1728 55.58 54.0538 -45.7922 -8.2879 -109.5883 144.9416 95.1927 -6.1076 -111.5778 40.922 -57.1513 -173.4367 -77.8298 18.8826 130.7365 29.7018 126.4141 -121.7319 143.9679 -119.3197 -7.4657 31.0529 -107.5616 137.7624 -65.3207 156.0648 41.3888 -152.1981 69.1875 -45.4885 -68.8083 -162.8397 118.5207 24.4893 19.85 -74.1814 53.9499 -52.2593 -60.0156 38.2091 154.0152 154.3703 49.8493 -76.45 45.4219 -59.0991 174.6016 67.5636 -40.7959 -41.1937 -149.5531 -59.9089 42.1192 17.0383 122.5751 -86.7802 18.7565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1278.2404135124 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= 1.51D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00194 0.00276 0.00298 0.00338 0.00394 0.00428 0.00456 0.00481 0.00590 0.00637 0.00663 0.00752 0.00802 0.00914 0.00998 0.01058 0.01218 0.01287 0.01428 0.01628 0.01775 0.02009 0.02154 0.02242 0.02350 0.02725 0.02801 0.02949 0.02984 0.03231 0.03403 0.03627 0.03838 0.03886 0.04008 0.04126 0.04171 0.04319 0.04403 0.04451 0.04554 0.04664 0.04790 0.04824 0.04897 0.05070 0.05105 0.05190 0.05305 0.05393 0.05480 0.05508 0.05583 0.05697 0.05717 0.05748 0.05845 0.05937 0.06056 0.06071 0.06132 0.06216 0.06303 0.06397 0.06463 0.06602 0.06730 0.06780 0.06857 0.06947 0.07071 0.07160 0.07282 0.07333 0.07585 0.07815 0.07965 0.07981 0.08153 0.08314 0.08687 0.08860 0.09059 0.09574 0.09695 0.10568 0.11283 0.11833 0.12348 0.12704 0.15716 0.37527 0.40234 0.40860 0.41693 0.44435 0.45261 0.46175 0.46562 0.47083 0.47511 0.48182 0.48474 0.48713 0.49231 0.49556 0.50845 0.51076 0.51130 0.51215 0.51484 0.52009 0.54838 0.54904 0.54983 0.55001 0.55052 0.55073 0.55640 -2.61899315e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.37874 3.58633 1.86802 1.82346 1.82350 3.49041 1.84983 1.82363 1.85636 3.47438 1.82366 1.87124 3.52606 3.39130 3.27772 1.86126 3.41826 3.30272 1.85355 3.36059 3.46634 1.84805 1.84812 3.41042 3.48945 1.85438 1.85082 3.45650 3.44251 3.40989 1.85149 1.84753 3.51774 1.85775 1.86167 3.29285 1.86887 1.82586 3.24630 3.29026 1.82369 1.87275 1.84830 1.84448 3.48235 1.86542 1.82317 1.85428 1.85230 1.74939 1.91338 2.12916 1.57578 2.16096 1.85225 1.83496 1.94216 1.63079 1.85393 2.15505 2.10486 1.66470 1.88761 1.73946 2.06104 1.85536 2.11123 1.80310 1.56514 2.03969 1.83094 1.74740 1.69585 1.81495 1.68377 1.64516 2.89007 2.88873 1.86562 1.65684 2.34427 1.79634 2.06828 1.40315 1.84203 1.77113 1.81239 2.89769 1.78136 1.67299 2.50224 1.80638 1.77317 1.83784 1.83733 1.85750 1.80909 1.76567 2.12050 1.79043 2.14602 1.70585 1.86317 1.82085 1.76089 1.62118 2.85490 1.58966 1.77859 2.25149 1.67284 2.20029 1.86109 1.82900 1.80035 1.81105 3.03101 2.98645 3.01190 3.01751 3.05156 3.10654 2.95080 3.02564 3.16335 3.01952 3.15591 2.99472 3.02013 2.90021 3.12824 3.02743 3.01968 3.19130 3.25954 3.20676 3.31685 3.24485 2.96483 3.23469 3.05966 2.97939 3.21589 3.09636 3.23983 3.12111 3.14683 2.99478 3.01731 3.26791 -1.52395 0.41929 -3.13933 -1.19610 0.94668 2.88992 -0.45006 1.72779 -2.68819 -2.17711 0.00074 1.86795 1.93916 -2.16618 -0.29897 -1.07315 0.84696 2.76217 -2.92673 1.48895 1.49624 -0.37126 1.74212 -2.74254 -1.43096 -0.42938 1.36914 2.68072 -2.13376 -0.33523 0.97635 -2.21755 2.19827 1.85721 -0.01015 0.10658 -1.76078 -2.70898 1.84811 -0.64278 -2.36886 1.39988 -0.32621 -2.91079 -0.92991 0.98085 2.69517 -1.76511 -1.46349 0.35942 0.34038 2.16330 -2.93785 -0.47319 1.61070 1.17959 -2.63894 -0.55504 -0.43329 2.03137 -2.16792 0.08892 -1.73652 2.40584 1.85373 0.02828 -2.11255 1.84292 0.25430 -2.02013 -0.00018 -1.58880 2.41996 -0.97502 0.70129 0.97724 -0.72903 -0.14838 -1.94397 2.49035 1.67114 -0.12445 -1.97332 0.95710 -0.72202 -2.87177 -1.40458 0.30342 2.18349 0.48120 2.18920 -2.21392 2.53027 -2.04491 -0.16485 0.57027 -1.91811 2.37786 -1.12895 2.66587 0.67865 -2.55924 1.23557 -0.75164 -1.10876 -2.75856 2.11012 0.46033 0.38313 -1.26667 1.06436 -0.84445 -1.15247 0.62923 2.64512 2.65444 0.87637 -1.36189 0.74328 -1.03479 3.01013 1.14899 -0.74808 -0.76948 -2.66655 -1.10881 0.67166 0.27377 2.12333 -1.55199 0.29757 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 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0.00020 0.00018 -0.00010 -0.00010 0.00031 0.00023 0.00028 -0.00065 0.00010 0.00009 0.00023 0.00001 -0.00000 0.00028 -0.00015 0.00044 0.00012 0.00006 0.00011 0.00035 0.00018 0.00008 -0.00029 -0.00011 0.00011 -0.00052 -0.00016 0.00019 -0.00007 0.00004 0.00008 -0.00008 -0.00007 -0.00003 0.00022 -0.00001 0.00050 0.00012 0.00005 -0.00006 -0.00001 -0.00010 0.00007 -0.00016 -0.00000 -0.00010 0.00015 -0.00007 0.00004 -0.00018 0.00060 0.00038 0.00056 0.00041 0.00035 0.00029 0.00013 0.00008 -0.00013 -0.00029 -0.00034 0.00046 0.00028 0.00035 -0.00028 -0.00043 -0.00007 -0.00022 0.00005 -0.00016 -0.00029 -0.00005 -0.00026 -0.00039 -0.00013 -0.00034 -0.00047 -0.00013 -0.00013 -0.00023 -0.00023 -0.00016 -0.00016 0.00026 0.00031 0.00021 0.00026 -0.00003 0.00002 -0.00039 -0.00031 -0.00005 -0.00048 -0.00046 -0.00016 -0.00014 -0.00033 -0.00031 0.00006 0.00016 -0.00004 -0.00006 0.00004 -0.00016 0.00025 0.00036 0.00016 -0.00001 -0.00003 -0.00030 0.00023 0.00022 -0.00006 -0.00015 -0.00005 0.00054 -0.00012 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0.00006 -0.00003 0.00001 0.00013 -0.00011 0.00008 -0.00005 0.00018 -0.00006 -0.00024 0.00005 0.00001 0.00007 -0.00006 -0.00017 0.00003 0.00007 -0.00007 -0.00006 -0.00002 -0.00014 0.00021 -0.00017 -0.00016 0.00004 0.00004 -0.00017 -0.00000 -0.00007 0.00001 0.00011 0.00001 -0.00001 -0.00008 -0.00003 -0.00001 0.00010 -0.00016 -0.00008 -0.00005 -0.00005 0.00008 0.00012 0.00001 0.00001 0.00014 -0.00001 -0.00002 -0.00001 0.00012 0.00009 0.00015 -0.00033 0.00006 -0.00006 0.00011 0.00001 0.00029 -0.00000 0.00005 0.00012 -0.00016 -0.00004 0.00005 0.00017 0.00009 0.00003 0.00036 0.00008 0.00017 -0.00021 -0.00021 0.00003 -0.00010 -0.00007 0.00003 -0.00011 -0.00006 -0.00004 0.00019 -0.00016 0.00027 -0.00003 -0.00001 -0.00010 0.00019 -0.00011 0.00022 0.00007 0.00000 0.00006 0.00014 -0.00011 0.00008 -0.00018 0.00035 0.00010 0.00033 0.00022 0.00016 0.00018 0.00007 0.00001 0.00000 -0.00011 -0.00016 0.00016 0.00012 0.00014 -0.00015 -0.00009 -0.00007 -0.00001 -0.00001 -0.00020 -0.00024 -0.00001 -0.00021 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0.00021 -0.00016 -0.00003 0.00011 -0.00020 -0.00012 -0.00007 0.00041 -0.00018 0.00077 0.00009 0.00004 -0.00016 0.00017 -0.00022 0.00029 -0.00010 -0.00000 -0.00003 0.00029 -0.00018 0.00012 -0.00036 0.00095 0.00047 0.00089 0.00062 0.00052 0.00047 0.00020 0.00009 -0.00013 -0.00040 -0.00051 0.00062 0.00039 0.00049 -0.00043 -0.00052 -0.00015 -0.00024 0.00004 -0.00037 -0.00053 -0.00007 -0.00047 -0.00064 -0.00016 -0.00056 -0.00073 -0.00017 -0.00013 -0.00037 -0.00032 -0.00021 -0.00017 0.00051 0.00054 0.00033 0.00037 0.00010 0.00014 -0.00054 -0.00046 -0.00008 -0.00051 -0.00061 -0.00013 -0.00023 -0.00044 -0.00054 -0.00005 0.00002 -0.00026 -0.00020 -0.00013 -0.00040 0.00038 0.00045 0.00017 0.00016 0.00015 -0.00028 0.00044 0.00043 0.00000 -0.00037 -0.00026 0.00067 -0.00035 -0.00024 0.00070 -0.00296 -0.00269 0.00082 0.00055 0.00017 0.00015 0.00041 -0.00016 -0.00018 0.00008 0.00275 0.00232 0.00135 0.00012 0.00033 0.00026 -0.00005 0.00016 0.00009 -0.00048 -0.00026 -0.00034 -0.00032 -0.00003 -0.00038 0.00025 0.00054 0.00019 0.00019 0.00048 0.00013 0.00114 0.00084 0.00022 -0.00008 0.00048 0.00018 0.00214 0.00215 -0.00212 -0.00169 -0.00155 -0.00042 -0.00024 -0.00065 -0.00025 -0.00007 -0.00048 -0.00006 -0.00024 0.00046 0.00028 -0.00069 -0.00029 -0.00027 0.00007 -0.00035 -0.00001 3.37870 3.58546 1.86802 1.82347 1.82351 3.49005 1.84986 1.82364 1.85639 3.47497 1.82366 1.87129 3.52648 3.39130 3.27745 1.86124 3.41781 3.30320 1.85358 3.36101 3.46583 1.84807 1.84812 3.40963 3.48933 1.85439 1.85084 3.45688 3.44197 3.40978 1.85153 1.84757 3.51758 1.85771 1.86172 3.29297 1.86888 1.82587 3.24596 3.29003 1.82368 1.87279 1.84833 1.84452 3.48192 1.86536 1.82316 1.85431 1.85226 1.74974 1.91311 2.12861 1.57586 2.16148 1.85217 1.83488 1.94182 1.63047 1.85393 2.15515 2.10465 1.66475 1.88799 1.73927 2.06136 1.85521 2.11174 1.80293 1.56461 2.03959 1.83094 1.74771 1.69570 1.81459 1.68401 1.64541 2.88986 2.88837 1.86560 1.65639 2.34479 1.79602 2.06786 1.40328 1.84209 1.77086 1.81243 2.89740 1.78134 1.67317 2.50231 1.80636 1.77296 1.83785 1.83733 1.85784 1.80848 1.76548 2.12031 1.79034 2.14629 1.70607 1.86320 1.82088 1.76123 1.62135 2.85477 1.58956 1.77901 2.25181 1.67327 2.19931 1.86126 1.82903 1.80069 1.81106 3.03130 2.98673 3.01180 3.01806 3.05153 3.10656 2.95096 3.02616 3.16362 3.01963 3.15598 2.99468 3.02041 2.89948 3.12786 3.02764 3.01952 3.19126 3.25965 3.20657 3.31673 3.24477 2.96524 3.23451 3.06043 2.97948 3.21592 3.09620 3.24001 3.12089 3.14712 2.99468 3.01731 3.26788 -1.52366 0.41911 -3.13921 -1.19645 0.94763 2.89039 -0.44917 1.72841 -2.68767 -2.17664 0.00094 1.86804 1.93903 -2.16658 -0.29947 -1.07252 0.84736 2.76266 -2.92716 1.48843 1.49610 -0.37149 1.74216 -2.74291 -1.43149 -0.42945 1.36867 2.68008 -2.13391 -0.33580 0.97562 -2.21772 2.19814 1.85684 -0.01048 0.10637 -1.76095 -2.70848 1.84866 -0.64244 -2.36850 1.39998 -0.32607 -2.91133 -0.93037 0.98077 2.69466 -1.76572 -1.46363 0.35919 0.33994 2.16275 -2.93790 -0.47317 1.61045 1.17939 -2.63907 -0.55545 -0.43291 2.03182 -2.16775 0.08909 -1.73637 2.40556 1.85417 0.02871 -2.11254 1.84254 0.25404 -2.01946 -0.00053 -1.58903 2.42066 -0.97799 0.69860 0.97806 -0.72848 -0.14821 -1.94382 2.49076 1.67099 -0.12462 -1.97323 0.95985 -0.71970 -2.87042 -1.40446 0.30375 2.18375 0.48114 2.18936 -2.21383 2.52980 -2.04517 -0.16518 0.56994 -1.91813 2.37748 -1.12870 2.66641 0.67883 -2.55905 1.23606 -0.75152 -1.10763 -2.75773 2.11034 0.46024 0.38361 -1.26649 1.06649 -0.84229 -1.15459 0.62755 2.64357 2.65403 0.87613 -1.36254 0.74303 -1.03486 3.00964 1.14893 -0.74831 -0.76902 -2.66626 -1.10950 0.67137 0.27350 2.12339 -1.55234 0.29756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001646 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.119818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 6 6 6 6 9 10 10 11 12 12 13 14 14 14 15 17 17 17 17 19 20 20 22 23 23 23 26 26 26 27 29 29 32 32 32 35 35 38 38 8 34 40 42 10 10 12 5 8 41 7 9 16 18 20 11 21 29 13 36 23 15 16 25 35 18 19 24 33 29 21 22 35 24 25 40 27 28 31 38 30 31 33 34 39 36 37 39 41 1.788 1.8978 0.9885 0.9649 0.965 1.847 0.9789 0.965 0.9823 1.8386 0.965 0.9902 1.8659 1.7946 1.7345 0.9849 1.8089 1.7477 0.9809 1.7783 1.8343 0.9779 0.978 1.8047 1.8465 0.9813 0.9794 1.8291 1.8217 1.8044 0.9798 0.9777 1.8615 0.9831 0.9852 1.7425 0.989 0.9662 1.7179 1.7411 0.9651 0.991 0.9781 0.9761 1.8428 0.9871 0.9648 0.9812 0.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 8 34 34 40 5 5 8 7 7 7 9 9 16 2 2 2 3 3 11 3 3 13 15 15 16 14 6 18 18 18 19 19 24 9 9 21 20 13 13 13 24 24 25 27 27 28 11 11 11 19 19 30 33 33 34 1 15 15 15 22 22 36 27 27 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 34 40 42 40 42 42 8 41 41 9 16 18 16 18 18 3 11 21 11 21 21 13 36 36 16 25 25 35 14 19 24 33 24 33 33 21 22 22 35 24 25 40 25 40 40 28 31 31 19 30 31 30 31 31 34 39 39 32 22 36 37 36 37 37 39 41 41 100.2328 109.6285 121.9916 90.2856 123.8137 106.1261 105.1356 111.2776 93.4374 106.2225 123.4753 120.5998 95.3803 108.1518 99.6638 118.0888 106.3042 120.9644 103.3098 89.6758 116.8657 104.9052 100.1186 97.1652 103.9892 96.473 94.2605 165.5886 165.5119 106.8924 94.9301 134.3166 102.9225 118.5039 80.3948 105.5408 101.4786 103.8422 166.0253 102.0646 95.8553 143.3678 103.4982 101.5954 105.3007 105.271 106.4272 103.6531 101.1654 121.4958 102.5843 122.9581 97.738 106.752 104.3268 100.8918 92.8871 163.5738 91.0807 101.9054 129.001 95.8468 126.0671 106.6326 104.7939 103.1524 103.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 4 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 41 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 38 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 3 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 -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 -2 173.6643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1111 172.5692 172.8904 174.8417 177.9918 169.0685 173.3565 181.2464 173.0055 180.8205 171.5847 173.0408 166.1699 179.2347 173.4589 173.0151 182.8479 186.7579 183.734 190.0415 185.9161 169.8724 185.334 175.3058 170.7062 184.2568 177.4085 185.6288 178.8261 180.3 171.5881 172.879 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 34 34 40 40 42 42 8 8 8 34 34 34 42 42 42 8 40 42 5 5 8 8 7 7 7 9 9 9 16 16 16 7 7 16 16 18 18 2 2 11 11 21 21 7 9 18 2 2 3 3 11 11 2 2 2 3 3 3 21 21 21 3 3 3 36 36 36 3 3 3 13 13 13 16 25 15 25 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 33 33 33 18 18 18 24 24 24 33 33 33 18 18 19 19 24 24 9 21 20 20 20 27 27 27 28 28 28 28 28 31 31 33 39 33 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 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 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 34 34 34 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 35 35 15 15 16 16 23 23 23 23 23 23 35 35 35 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 35 35 35 29 29 29 29 29 29 38 38 38 38 34 34 38 38 38 5 41 5 41 5 41 13 24 25 13 24 25 13 24 25 32 32 32 27 39 27 39 19 24 33 19 24 33 19 24 33 21 22 21 22 21 22 13 36 13 36 13 36 14 14 14 9 22 9 22 9 22 19 30 31 19 30 31 19 30 31 24 25 40 24 25 40 15 22 37 15 22 37 35 35 6 6 13 24 40 13 24 40 22 36 37 13 25 40 13 25 40 13 25 40 11 30 31 11 30 31 11 30 31 34 39 34 39 34 39 35 35 15 36 37 11 19 30 11 19 30 39 41 39 41 1 1 27 41 27 -87.3158 24.0234 -179.8705 -68.5312 54.2409 165.5801 -25.7865 98.9949 -154.0218 -124.7391 0.0423 107.0256 111.1056 -124.1129 -17.1296 -61.4868 48.5275 158.2607 -167.6895 85.3106 85.7285 -21.2714 99.8161 -157.1362 -81.9881 -24.6019 78.4458 153.594 -122.2552 -19.2075 55.9406 -127.0564 125.9516 106.4102 -0.5818 6.1066 -100.8854 -155.2134 105.8892 -36.8284 -135.7258 80.2071 -18.6904 -166.7759 -53.2799 56.1988 154.4216 -101.1332 -83.8521 20.5932 19.5025 123.9477 -168.3263 -27.1118 92.2866 67.5854 -151.2001 -31.8017 -24.8256 116.3889 -124.2127 5.095 -99.4953 137.8443 106.2108 1.6205 -121.0399 105.5913 14.5705 -115.7448 -0.0104 -91.0313 138.6534 -55.8646 40.181 55.9917 -41.7706 -8.5014 -111.3811 142.6864 95.7495 -7.1302 -113.0627 54.8375 -41.3685 -164.5403 -80.4766 17.3846 125.1045 27.5706 125.4319 -126.8483 144.9739 -117.1648 -9.4449 32.6738 -109.8995 136.2414 -64.6838 152.7429 38.8837 -146.6336 70.7931 -43.066 -63.5276 -158.054 120.9011 26.3747 21.9516 -72.5748 60.9831 -48.3832 -66.0316 36.0523 151.5542 152.0885 50.2124 -78.0308 42.5868 -59.2892 172.4675 65.8324 -42.8616 -44.0878 -152.7819 -63.5303 38.4835 15.6858 121.6576 -88.9225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0451775651 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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0.4295266 0.2288065 0.2067964 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= 488 488 488 488 488 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= 1.60D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 2.29043163e+00 1.10695435e-01 2.72645214e-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 -0.003657271 0.000425733 -0.000322033 0.000634724 0.002660216 -0.000416957 -0.000514494 0.002270771 0.001821669 -0.000347424 0.002000152 -0.001445540 -0.002004114 -0.001349959 -0.001182518 -0.000742439 -0.001915339 -0.001471068 0.000000901 -0.000676075 0.002865689 0.001919068 -0.001182359 0.002068596 0.000527304 0.000417316 0.000404935 0.002491899 -0.001955101 0.000303876 -0.001777655 0.000246913 0.000291699 0.001315369 0.000241567 -0.002518773 -0.002713688 -0.002737178 0.000439253 0.000021060 -0.003104504 -0.000761888 0.002348136 0.001977452 -0.000700432 -0.001560174 0.001371478 0.002646158 -0.001839827 -0.001888417 -0.000643465 0.001242132 -0.000295747 0.000580340 -0.000185164 0.001972138 0.000112528 0.000856275 0.000351906 0.002087447 -0.001711451 0.002132017 -0.001698431 0.001768204 -0.001632306 -0.002179393 0.000608537 0.001524326 -0.002111092 -0.001148010 0.000179071 0.001163073 0.000241425 -0.000016408 -0.000126435 -0.000146720 0.001525707 -0.001405424 -0.000569792 -0.000195654 -0.000244776 0.002628899 -0.001303761 -0.000974643 0.000229382 -0.000222104 0.000716439 -0.001496439 0.001558640 0.001101718 -0.000491845 0.000350955 0.000485868 -0.002847164 -0.000091448 0.000697332 0.002669405 0.001988583 0.002016329 0.001756518 -0.002364438 -0.002875005 -0.000461988 -0.001456550 0.002603538 -0.000805341 0.000979752 -0.001174677 0.002651179 0.000014689 -0.001012993 -0.001894840 0.001822861 -0.000041198 -0.000050442 -0.001025484 0.001693283 0.002011939 0.001436182 0.001085727 0.000082887 -0.001203770 -0.001686389 0.000961036 -0.002831826 -0.000192369 0.003657271 0.001541908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74368721878 -1070.74368807078 -0.000000851998 -1070.74368806290 0.000000007876 -1070.74368808590 -0.000000023000 -1070.74368808610 -0.000000000201 -1070.74368808609 0.000000000019 -1070.74368809 6 1.067078382447e+03 -5.084240223695e+03 1.669599731408e+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) PT23301.800S Tue Nov 5 05:48:35 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 -0.764566 0.346898 0.381663 -0.719939 0.309792 -0.773311 0.342031 0.406028 0.412934 -0.779774 0.433264 -0.740584 0.383910 -0.724661 0.370884 0.366114 -0.846609 0.422281 0.419280 -0.712351 0.380735 0.359257 -0.862133 0.422034 0.431743 -0.745728 0.457407 0.302358 -0.819634 0.348838 0.461373 -0.734736 0.395228 0.359199 -0.771022 0.395379 0.349655 -0.789179 0.371152 0.422536 0.387012 0.345238 -0.00000 -19.13074 -19.12973 -19.12836 -19.12802 -19.12791 -19.12234 -19.12193 -19.12055 -19.11763 -19.11539 -19.11485 -19.11399 -19.11351 -19.11248 -1.03063 -1.02476 -1.02325 -1.01841 -1.01534 -1.01432 -1.00786 -1.00660 -1.00569 -1.00114 -0.99826 -0.99520 -0.99075 -0.98791 -0.54915 -0.54290 -0.54164 -0.53926 -0.53602 -0.53131 -0.53075 -0.52938 -0.52839 -0.52409 -0.52179 -0.52087 -0.51996 -0.51861 -0.44197 -0.43633 -0.42652 -0.41655 -0.41591 -0.41258 -0.40594 -0.39988 -0.39588 -0.39266 -0.38563 -0.38281 -0.37761 -0.36536 -0.33223 -0.32992 -0.32788 -0.32708 -0.32585 -0.32341 -0.32120 -0.32055 -0.31972 -0.31857 -0.31702 -0.31562 -0.31434 -0.31225 -0.00123 0.02498 0.03529 0.04445 0.05902 0.06153 0.06857 0.07837 0.08979 0.09286 0.10006 0.10845 0.11120 0.11520 0.11893 0.12489 0.12694 0.13791 0.13947 0.14695 0.14883 0.15155 0.15383 0.16182 0.16954 0.17157 0.17742 0.18037 0.18425 0.18673 0.19494 0.19543 0.20040 0.20376 0.21133 0.21413 0.21580 0.21947 0.22067 0.22827 0.23106 0.23640 0.23918 0.24534 0.24872 0.25425 0.25758 0.25791 0.26423 0.26754 0.26821 0.27310 0.27411 0.27594 0.27827 0.28352 0.28903 0.29094 0.29297 0.29680 0.29922 0.30173 0.30596 0.30832 0.31594 0.32042 0.32511 0.34819 0.35869 0.36359 0.38097 0.39933 0.42522 0.43265 0.44238 0.45118 0.46191 0.46768 0.47048 0.47926 0.48511 0.50193 0.50941 0.51260 0.52258 0.53230 0.53994 0.54194 0.54951 0.55238 0.56142 0.56872 0.58139 0.58551 0.58888 0.59636 0.60518 0.61696 0.62223 0.62657 0.62895 0.64820 0.65129 0.65384 0.65688 0.66641 0.67369 0.69371 0.69914 0.71037 0.73074 0.74235 0.91989 0.94053 0.94342 0.96712 0.97876 0.98044 0.98359 0.98891 0.99207 0.99621 0.99806 1.00444 1.01599 1.01755 1.03417 1.04108 1.04395 1.05001 1.05044 1.05955 1.06182 1.06543 1.07137 1.07870 1.07950 1.08762 1.09046 1.09501 1.10013 1.10708 1.10905 1.11404 1.12230 1.12988 1.13407 1.13950 1.14626 1.16269 1.17649 1.18131 1.19044 1.22157 1.22965 1.24451 1.25458 1.26891 1.27132 1.28150 1.28312 1.29595 1.30110 1.30951 1.31671 1.33003 1.33288 1.33853 1.34564 1.35097 1.36456 1.37202 1.38139 1.38658 1.39039 1.39804 1.41246 1.41784 1.42179 1.42500 1.42789 1.45881 1.46145 1.47149 1.47987 1.48225 1.49449 1.50017 1.51027 1.51863 1.53674 1.55147 1.55672 1.56798 1.57131 1.57640 1.58419 1.59985 1.61213 1.61550 1.62523 1.62894 1.65245 1.66055 1.66695 1.67152 1.68231 1.69763 1.70945 1.72085 1.72789 1.73117 1.75894 1.76394 1.77751 1.78433 1.78872 1.79980 1.81452 1.81709 1.83313 1.83513 1.85692 1.86597 2.02739 2.04073 2.04565 2.04893 2.05555 2.05751 2.10095 2.19326 2.22902 2.24266 2.25440 2.26501 2.28177 2.29234 2.30320 2.33075 2.33522 2.34439 2.35201 2.36027 2.39120 2.40382 2.41479 2.42125 2.44904 2.47068 2.48650 2.53082 2.54009 2.55909 2.56975 2.57718 2.58559 2.59012 2.66966 2.68021 2.68492 2.69710 2.70527 2.72121 2.72481 2.73629 2.74758 2.75312 2.77148 2.77273 2.77997 2.80568 2.81115 2.82066 2.83511 2.85436 2.85465 2.87932 2.88456 2.92101 3.07010 3.07132 3.07741 3.08078 3.09201 3.09359 3.09701 3.10476 3.10708 3.10846 3.11484 3.11897 3.12565 3.13653 3.13935 3.14329 3.15091 3.15772 3.16274 3.16603 3.17210 3.17621 3.17883 3.18465 3.18877 3.19311 3.20834 3.22032 3.29948 3.30359 3.31451 3.31685 3.32142 3.32811 3.33070 3.34812 3.35378 3.36059 3.36614 3.36884 3.37178 3.39316 3.67836 3.68784 3.69854 3.70624 3.71429 3.72249 3.72893 3.74225 3.75150 3.75270 3.75746 3.77583 3.78193 3.82269 3.90410 3.91126 3.91877 3.92424 3.92747 3.93126 3.93825 3.94112 3.94709 3.95112 3.95436 3.96301 3.97176 4.00331 4.99963 5.01325 5.02126 5.02461 5.03079 5.04020 5.04362 5.04512 5.04833 5.05443 5.06042 5.08911 5.09636 5.23287 5.36372 5.37822 5.39034 5.40762 5.42116 5.43377 5.45549 5.46166 5.46623 5.47684 5.50068 5.50375 5.51690 5.56935 5.65331 5.65516 5.66664 5.67310 5.67533 5.68587 5.69328 5.70035 5.72158 5.72784 5.75257 5.76053 5.78998 5.81737 49.87273 49.90241 49.90930 49.91120 49.92009 49.92358 49.92769 49.93241 49.93931 49.94418 49.95212 49.95455 49.97111 49.98934 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 -0.752297 0.349478 0.378239 -0.739030 0.320079 -0.768649 0.347768 0.409070 0.409492 -0.766400 0.416120 -0.746839 0.390302 -0.740914 0.381101 0.371377 -0.837491 0.420532 0.410316 -0.731484 0.388449 0.363108 -0.836235 0.415157 0.417065 -0.736734 0.438655 0.304134 -0.793366 0.355958 0.439003 -0.748534 0.400084 0.360202 -0.763416 0.383544 0.359424 -0.782290 0.369803 0.413041 0.385839 0.346339 -0.00000 2.53045895e+00 6.11522130e-03 1.38709733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4318 0.0155 0.3526 6.4415 -102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470 -7.1768 15.6066 -8.4298 23.9185 -0.2061 7.9470 -8.4347 74.2765 22.7427 13.5973 -88.7984 -59.2197 101.5443 -16.6344 9.7559 -13.2544 -3923.8113 -1401.3369 -1202.8869 302.5001 -38.3872 357.8217 110.6162 66.8746 31.9189 -834.8520 -841.4781 -423.7921 37.4633 -73.1318 -83.6586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7436881 4.314E-9 1.976E-5 -12.2590535,17.7254028,-5.4663493,4.004905,-4.4855372,13.0006144 C01[X(H28O14)] 2.0523928 0.7869834 1.2612855 -0.000028668 0.000015096 0.000014106 -0.000017730 0.000009245 0.000000402 -0.000001466 0.000011154 0.000037409 0.000021450 0.000000871 -0.000011618 -0.000009918 0.000010017 0.000003690 -0.000033979 -0.000033717 0.000006809 0.000000012 0.000008725 0.000006475 0.000020786 -0.000015676 0.000001745 0.000039223 0.000016208 -0.000004527 0.000033691 -0.000022488 0.000018757 -0.000011484 0.000005658 -0.000006597 0.000008562 -0.000008165 -0.000005306 -0.000002079 0.000005223 -0.000006104 -0.000038338 -0.000065994 -0.000063905 0.000004552 0.000025364 0.000083800 0.000033134 0.000042955 0.000001666 -0.000022600 -0.000031913 0.000020685 0.000005788 0.000002544 -0.000014107 0.000009946 -0.000019610 -0.000008005 0.000002988 0.000020513 0.000028985 -0.000017466 0.000014884 -0.000041400 -0.000003413 -0.000031095 0.000018707 0.000019872 0.000020021 0.000011371 0.000006313 0.000004073 -0.000004323 -0.000008462 -0.000006356 0.000002201 0.000002527 0.000000321 -0.000000702 -0.000019073 -0.000017530 -0.000005928 0.000004799 0.000003975 0.000004004 -0.000020509 0.000001615 -0.000009987 0.000002545 0.000002466 0.000000197 0.000009829 0.000018413 0.000003281 -0.000010696 0.000015172 -0.000009237 0.000006873 0.000017808 0.000008861 0.000007964 -0.000006337 -0.000021520 -0.000017533 0.000000827 -0.000037720 -0.000006425 -0.000009009 -0.000010747 0.000008557 0.000011339 0.000021416 0.000007953 0.000021426 -0.000021875 0.000013670 -0.000022748 0.000018306 0.000001948 -0.000008210 -0.000005728 -0.000013460 -0.000005158 -0.000007486 0.000010314 -0.000001903 -0.000016049 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4251,-2.9428,-1.3909;1.6291,4.0115,.489;1.7157,1.8817,-.7266;-2.8792,-1.8751,-3.4778;-3.5789,-2.4909,-3.7277;1.3956,-.5496,2.9888;1.4736,-.7112,3.937;-2.3447,-2.3529,-2.8062;1.9986,.2095,2.7871;1.4347,3.0802,.6504;.4638,3.0233,.806;1.9076,1.1733,-1.3744;1.2875,.4483,-1.1464;2.4289,-2.0899,.86;3.1027,-1.4587,.5375;2.1042,-1.6859,1.6894;-1.0016,-.0729,1.6946;-.2028,-.2057,2.249;-1.0944,.8922,1.5559;3.0659,1.4452,2.2019;2.4943,2.0806,1.7229;3.5388,.9722,1.4888;.3177,-1.0081,-.596;-.2116,-.6349,.1436;1.0647,-1.4595,-.1393;-1.6337,1.7867,-1.6135;-2.3573,1.1129,-1.5933;-.8225,1.2845,-1.7663;-1.2222,2.5809,.933;-1.8856,3.2075,1.2471;-1.4587,2.3601,-.0037;-3.006,-1.7012,.6258;-2.3121,-1.1714,1.0668;-2.5142,-2.2844,.017;4.0229,.0329,-.0437;3.3613,.4617,-.6377;4.8737,.0835,-.4958;-3.6805,-.017,-1.5293;-3.51,-.5573,-.7281;-.7203,-2.2902,-1.1574;-3.4866,-.6297,-2.2694;-1.0015,-3.8097,-1.3816; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2O CONF407 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:-1.4251,-2.9428,-1.3909;1.6291,4.0115,.489;1.7157,1.8817,-.7266;-2.8792,-1.8751,-3.4778;-3.5789,-2.4909,-3.7277;1.3956,-.5496,2.9888;1.4736,-.7112,3.937;-2.3447,-2.3529,-2.8062;1.9986,.2095,2.7871;1.4347,3.0802,.6504;.4638,3.0233,.806;1.9076,1.1733,-1.3744;1.2875,.4483,-1.1464;2.4289,-2.0899,.86;3.1027,-1.4587,.5375;2.1042,-1.6859,1.6894;-1.0016,-.0729,1.6946;-.2028,-.2057,2.249;-1.0944,.8922,1.5559;3.0659,1.4452,2.2019;2.4943,2.0806,1.7229;3.5388,.9722,1.4888;.3177,-1.0081,-.596;-.2116,-.6349,.1436;1.0647,-1.4595,-.1393;-1.6337,1.7867,-1.6135;-2.3573,1.1129,-1.5933;-.8225,1.2845,-1.7663;-1.2222,2.5809,.933;-1.8856,3.2075,1.2471;-1.4587,2.3601,-.0037;-3.006,-1.7012,.6258;-2.3121,-1.1714,1.0668;-2.5142,-2.2844,.017;4.0229,.0329,-.0437;3.3613,.4617,-.6377;4.8737,.0835,-.4958;-3.6805,-.017,-1.5293;-3.51,-.5573,-.7281;-.7203,-2.2902,-1.1574;-3.4866,-.6297,-2.2694;-1.0015,-3.8097,-1.3816; Optimization 14H2O CONF407 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/CONF407/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 6 9 10 10 11 12 12 13 14 14 14 15 17 17 17 17 19 20 20 22 23 23 23 26 26 26 27 29 29 32 32 32 35 35 38 38 8 34 40 42 10 10 12 5 8 41 7 9 16 18 20 11 21 29 13 36 23 15 16 25 35 18 19 24 33 29 21 22 35 24 25 40 27 28 31 38 30 31 33 34 39 36 37 39 41 1.788 1.8978 0.9885 0.9649 0.965 1.847 0.9789 0.965 0.9823 1.8386 0.965 0.9902 1.8659 1.7946 1.7345 0.9849 1.8089 1.7477 0.9809 1.7783 1.8343 0.9779 0.978 1.8047 1.8465 0.9813 0.9794 1.8291 1.8217 1.8044 0.9798 0.9777 1.8615 0.9831 0.9852 1.7425 0.989 0.9662 1.7179 1.7411 0.9651 0.991 0.9781 0.9761 1.8428 0.9871 0.9648 0.9812 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 8 34 34 40 5 5 8 7 7 7 9 9 16 2 2 2 3 3 11 3 3 13 15 15 16 14 6 18 18 18 19 19 24 9 9 21 20 13 13 13 24 24 25 27 27 28 11 11 11 19 19 30 33 33 34 1 15 15 15 22 22 36 27 27 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 16 17 17 17 17 17 17 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 34 40 42 40 42 42 8 41 41 9 16 18 16 18 18 3 11 21 11 21 21 13 36 36 16 25 25 35 14 19 24 33 24 33 33 21 22 22 35 24 25 40 25 40 40 28 31 31 19 30 31 30 31 31 34 39 39 32 22 36 37 36 37 37 39 41 41 100.2328 109.6285 121.9916 90.2856 123.8137 106.1261 105.1356 111.2776 93.4374 106.2225 123.4753 120.5998 95.3803 108.1518 99.6638 118.0888 106.3042 120.9644 103.3098 89.6758 116.8657 104.9052 100.1186 97.1652 103.9892 96.473 94.2605 165.5886 165.5119 106.8924 94.9301 134.3166 102.9225 118.5039 80.3948 105.5408 101.4786 103.8422 166.0253 102.0646 95.8553 143.3678 103.4982 101.5954 105.3007 105.271 106.4272 103.6531 101.1654 121.4958 102.5843 122.9581 97.738 106.752 104.3268 100.8918 92.8871 163.5738 91.0807 101.9054 129.001 95.8468 126.0671 106.6326 104.7939 103.1524 103.7652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 4 10 1 6 10 12 6 17 10 17 14 26 26 17 12 32 1 4 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 41 3 8 9 11 13 18 19 21 24 25 27 31 33 36 39 40 41 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 38 12 4 20 29 23 17 29 20 23 23 38 29 32 35 38 23 38 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 3 6 2 13 6 9 2 4 1 2 2 6 3 26 6 2 27 3 -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 -2 173.6643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1111 172.5692 172.8904 174.8417 177.9918 169.0685 173.3565 181.2464 173.0055 180.8205 171.5847 173.0408 166.1699 179.2347 173.4589 173.0151 182.8479 186.7579 183.734 190.0415 185.9161 169.8724 185.334 175.3058 170.7062 184.2568 177.4085 185.6288 178.8261 180.3 171.5881 172.879 187.2374 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 34 34 40 40 42 42 8 8 8 34 34 34 42 42 42 8 40 42 5 5 8 8 7 7 7 9 9 9 16 16 16 7 7 16 16 18 18 2 2 11 11 21 21 7 9 18 2 2 3 3 11 11 2 2 2 3 3 3 21 21 21 3 3 3 36 36 36 3 3 3 13 13 13 16 25 15 25 15 15 15 16 16 16 14 14 14 18 18 18 19 19 19 33 33 33 18 18 18 24 24 24 33 33 33 18 18 19 19 24 24 9 21 20 20 20 27 27 27 28 28 28 28 28 31 31 33 39 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 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 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 22 22 22 26 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 4 4 4 4 4 4 23 23 23 23 23 23 23 23 23 34 34 34 38 38 38 38 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 16 16 16 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 35 35 35 35 35 35 15 15 16 16 23 23 23 23 23 23 35 35 35 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 22 22 35 35 35 29 29 29 29 29 29 38 38 38 38 34 34 38 38 38 38 5 41 5 41 5 41 13 24 25 13 24 25 13 24 25 32 32 32 27 39 27 39 19 24 33 19 24 33 19 24 33 21 22 21 22 21 22 13 36 13 36 13 36 14 14 14 9 22 9 22 9 22 19 30 31 19 30 31 19 30 31 24 25 40 24 25 40 15 22 37 15 22 37 35 35 6 6 13 24 40 13 24 40 22 36 37 13 25 40 13 25 40 13 25 40 11 30 31 11 30 31 11 30 31 34 39 34 39 34 39 35 35 15 36 37 11 19 30 11 19 30 39 41 39 41 1 1 27 41 27 41 -87.3158 24.0234 -179.8705 -68.5312 54.2409 165.5801 -25.7865 98.9949 -154.0218 -124.7391 0.0423 107.0256 111.1056 -124.1129 -17.1296 -61.4868 48.5275 158.2607 -167.6895 85.3106 85.7285 -21.2714 99.8161 -157.1362 -81.9881 -24.6019 78.4458 153.594 -122.2552 -19.2075 55.9406 -127.0564 125.9516 106.4102 -0.5818 6.1066 -100.8854 -155.2134 105.8892 -36.8284 -135.7258 80.2071 -18.6904 -166.7759 -53.2799 56.1988 154.4216 -101.1332 -83.8521 20.5932 19.5025 123.9477 -168.3263 -27.1118 92.2866 67.5854 -151.2001 -31.8017 -24.8256 116.3889 -124.2127 5.095 -99.4953 137.8443 106.2108 1.6205 -121.0399 105.5913 14.5705 -115.7448 -0.0104 -91.0313 138.6534 -55.8646 40.181 55.9917 -41.7706 -8.5014 -111.3811 142.6864 95.7495 -7.1302 -113.0627 54.8375 -41.3685 -164.5403 -80.4766 17.3846 125.1045 27.5706 125.4319 -126.8483 144.9739 -117.1648 -9.4449 32.6738 -109.8995 136.2414 -64.6838 152.7429 38.8837 -146.6336 70.7931 -43.066 -63.5276 -158.054 120.9011 26.3747 21.9516 -72.5748 60.9831 -48.3832 -66.0316 36.0523 151.5542 152.0885 50.2124 -78.0308 42.5868 -59.2892 172.4675 65.8324 -42.8616 -44.0878 -152.7819 -63.5303 38.4835 15.6858 121.6576 -88.9225 17.0493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00023 0.00034 0.00036 0.00042 0.00059 0.00077 0.00093 0.00110 0.00120 0.00129 0.00145 0.00158 0.00190 0.00207 0.00224 0.00247 0.00256 0.00284 0.00312 0.00369 0.00384 0.00405 0.00415 0.00453 0.00488 0.00521 0.00536 0.00545 0.00583 0.00624 0.00640 0.00669 0.00684 0.00733 0.00758 0.00792 0.00802 0.00825 0.00839 0.00857 0.00876 0.00911 0.00922 0.00951 0.00972 0.01027 0.01033 0.01078 0.01085 0.01138 0.01155 0.01195 0.01207 0.01220 0.01242 0.01290 0.01306 0.01317 0.01332 0.01389 0.01438 0.01474 0.01537 0.01558 0.01634 0.01691 0.01748 0.01777 0.01815 0.01880 0.01897 0.01910 0.01917 0.01948 0.02096 0.02143 0.03132 0.03357 0.03515 0.03756 0.03933 0.04219 0.04308 0.04505 0.04624 0.04850 0.05332 0.05532 0.05539 0.06115 0.06410 0.31350 0.34297 0.34633 0.35935 0.39205 0.40153 0.40733 0.41442 0.41833 0.42479 0.43408 0.43762 0.43932 0.44445 0.44980 0.46009 0.46144 0.46494 0.46733 0.46807 0.47531 0.52632 0.52699 0.52739 0.52743 0.52766 0.52773 0.52809 Angle between quadratic step and forces= 72.59 degrees. 1 2 3 0.00261257 0.00000638 0.00000000 0.00001242 0.00000392 0.00000392 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 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 3.37874 3.58633 1.86802 1.82346 1.82350 3.49041 1.84983 1.82363 1.85636 3.47438 1.82366 1.87124 3.52606 3.39130 3.27772 1.86126 3.41826 3.30272 1.85355 3.36059 3.46634 1.84805 1.84812 3.41042 3.48945 1.85438 1.85082 3.45650 3.44251 3.40989 1.85149 1.84753 3.51774 1.85775 1.86167 3.29285 1.86887 1.82586 3.24630 3.29026 1.82369 1.87275 1.84830 1.84448 3.48235 1.86542 1.82317 1.85428 1.85230 1.74939 1.91338 2.12916 1.57578 2.16096 1.85225 1.83496 1.94216 1.63079 1.85393 2.15505 2.10486 1.66470 1.88761 1.73946 2.06104 1.85536 2.11123 1.80310 1.56514 2.03969 1.83094 1.74740 1.69585 1.81495 1.68377 1.64516 2.89007 2.88873 1.86562 1.65684 2.34427 1.79634 2.06828 1.40315 1.84203 1.77113 1.81239 2.89769 1.78136 1.67299 2.50224 1.80638 1.77317 1.83784 1.83733 1.85750 1.80909 1.76567 2.12050 1.79043 2.14602 1.70585 1.86317 1.82085 1.76089 1.62118 2.85490 1.58966 1.77859 2.25149 1.67284 2.20029 1.86109 1.82900 1.80035 1.81105 3.03101 2.98645 3.01190 3.01751 3.05156 3.10654 2.95080 3.02564 3.16335 3.01952 3.15591 2.99472 3.02013 2.90021 3.12824 3.02743 3.01968 3.19130 3.25954 3.20676 3.31685 3.24485 2.96483 3.23469 3.05966 2.97939 3.21589 3.09636 3.23983 3.12111 3.14683 2.99478 3.01731 3.26791 -1.52395 0.41929 -3.13933 -1.19610 0.94668 2.88992 -0.45006 1.72779 -2.68819 -2.17711 0.00074 1.86795 1.93916 -2.16618 -0.29897 -1.07315 0.84696 2.76217 -2.92673 1.48895 1.49624 -0.37126 1.74212 -2.74254 -1.43096 -0.42938 1.36914 2.68072 -2.13376 -0.33523 0.97635 -2.21755 2.19827 1.85721 -0.01015 0.10658 -1.76078 -2.70898 1.84811 -0.64278 -2.36886 1.39988 -0.32621 -2.91079 -0.92991 0.98085 2.69517 -1.76511 -1.46349 0.35942 0.34038 2.16330 -2.93785 -0.47319 1.61070 1.17959 -2.63894 -0.55504 -0.43329 2.03137 -2.16792 0.08892 -1.73652 2.40584 1.85373 0.02828 -2.11255 1.84292 0.25430 -2.02013 -0.00018 -1.58880 2.41996 -0.97502 0.70129 0.97724 -0.72903 -0.14838 -1.94397 2.49035 1.67114 -0.12445 -1.97332 0.95710 -0.72202 -2.87177 -1.40458 0.30342 2.18349 0.48120 2.18920 -2.21392 2.53027 -2.04491 -0.16485 0.57027 -1.91811 2.37786 -1.12895 2.66587 0.67865 -2.55924 1.23557 -0.75164 -1.10876 -2.75856 2.11012 0.46033 0.38313 -1.26667 1.06436 -0.84445 -1.15247 0.62923 2.64512 2.65444 0.87637 -1.36189 0.74328 -1.03479 3.01013 1.14899 -0.74808 -0.76948 -2.66655 -1.10881 0.67166 0.27377 2.12333 -1.55199 0.29757 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 -0.00059 -0.00002 0.00003 0.00002 -0.00081 0.00008 0.00001 0.00012 0.00061 0.00001 0.00014 -0.00002 0.00014 -0.00056 0.00009 -0.00179 -0.00028 0.00001 -0.00002 -0.00046 -0.00007 0.00003 -0.00044 0.00075 0.00002 -0.00004 0.00140 -0.00059 0.00080 0.00011 0.00006 0.00054 -0.00009 0.00001 0.00068 0.00012 -0.00000 0.00013 -0.00123 0.00000 -0.00003 0.00004 0.00002 -0.00219 -0.00004 -0.00001 0.00016 0.00001 0.00239 -0.00222 -0.00299 0.00004 0.00304 -0.00014 -0.00002 -0.00405 -0.00063 -0.00012 0.00115 -0.00045 -0.00094 0.00061 -0.00032 -0.00062 -0.00015 0.00166 -0.00128 -0.00168 0.00133 -0.00009 0.00017 -0.00139 -0.00049 0.00017 0.00037 -0.00120 -0.00042 -0.00012 -0.00113 0.00315 -0.00230 -0.00256 -0.00065 0.00006 -0.00084 0.00006 0.00075 0.00066 0.00155 -0.00073 -0.00003 -0.00047 -0.00080 0.00004 0.00138 -0.00052 -0.00033 -0.00160 0.00002 0.00072 0.00183 0.00003 -0.00001 0.00273 0.00004 -0.00136 -0.00300 0.00342 0.00512 0.00023 -0.00569 0.00032 -0.00062 0.00037 0.00021 0.00100 0.00008 -0.00006 0.00080 -0.00027 0.00043 0.00036 0.00119 0.00013 0.00040 -0.00025 -0.00003 0.00056 -0.00127 0.00006 0.00003 0.00070 -0.00119 0.00113 -0.00006 -0.00064 -0.00007 0.00122 -0.00129 0.00225 -0.00043 -0.00006 0.00018 -0.00004 -0.00028 0.00007 0.00126 -0.00016 -0.00056 0.00276 -0.00197 0.00237 -0.00237 0.00736 0.00262 0.00500 0.00459 0.00419 0.00240 0.00200 0.00160 -0.00086 -0.00126 -0.00167 0.00296 0.00088 0.00148 0.00124 0.00160 0.00196 0.00233 -0.00005 -0.00261 -0.00461 0.00016 -0.00239 -0.00440 0.00103 -0.00153 -0.00353 0.00127 0.00147 0.00043 0.00063 0.00101 0.00121 0.00056 0.00174 -0.00136 -0.00018 -0.00039 0.00078 -0.00122 -0.00164 -0.00126 -0.00121 -0.00164 -0.00212 -0.00255 -0.00395 -0.00438 -0.00015 -0.00113 -0.00208 0.00134 0.00036 -0.00059 0.00335 0.00238 0.00142 0.00288 0.00247 0.00208 0.00260 0.00220 0.00180 -0.00318 -0.00009 0.00653 -0.00281 0.00028 0.00690 -0.01506 -0.01469 0.00289 0.00267 -0.00011 -0.00112 -0.00038 -0.00053 -0.00155 -0.00080 0.01525 0.01551 0.00724 -0.00025 0.00142 0.00039 -0.00100 0.00067 -0.00037 -0.00370 -0.00203 -0.00307 -0.00240 -0.00005 -0.00196 -0.00049 0.00187 -0.00004 0.00110 0.00345 0.00154 0.00712 0.00632 0.00135 0.00054 0.00397 0.00317 0.01110 0.01129 -0.01288 -0.00975 -0.01174 -0.00146 -0.00144 -0.00339 -0.00169 -0.00167 -0.00363 0.00362 0.00353 0.00367 0.00358 -0.00378 -0.00093 -0.00338 -0.00279 -0.00360 -0.00301 -0.00111 -0.00059 -0.00002 0.00003 0.00002 -0.00081 0.00008 0.00001 0.00012 0.00061 0.00001 0.00015 -0.00002 0.00014 -0.00055 0.00009 -0.00179 -0.00028 0.00001 -0.00002 -0.00047 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-0.00129 0.00225 -0.00043 -0.00005 0.00018 -0.00003 -0.00029 0.00007 0.00125 -0.00017 -0.00056 0.00276 -0.00197 0.00237 -0.00237 0.00735 0.00261 0.00500 0.00459 0.00419 0.00241 0.00200 0.00159 -0.00086 -0.00126 -0.00167 0.00296 0.00088 0.00148 0.00124 0.00160 0.00196 0.00233 -0.00005 -0.00260 -0.00462 0.00016 -0.00239 -0.00440 0.00103 -0.00152 -0.00354 0.00127 0.00148 0.00043 0.00063 0.00101 0.00121 0.00056 0.00174 -0.00135 -0.00018 -0.00039 0.00079 -0.00122 -0.00164 -0.00126 -0.00121 -0.00164 -0.00212 -0.00255 -0.00395 -0.00438 -0.00015 -0.00113 -0.00208 0.00134 0.00036 -0.00059 0.00336 0.00238 0.00143 0.00288 0.00247 0.00208 0.00260 0.00220 0.00180 -0.00319 -0.00008 0.00653 -0.00282 0.00028 0.00690 -0.01506 -0.01470 0.00289 0.00267 -0.00009 -0.00111 -0.00037 -0.00053 -0.00155 -0.00080 0.01525 0.01552 0.00721 -0.00025 0.00142 0.00039 -0.00100 0.00066 -0.00037 -0.00370 -0.00203 -0.00306 -0.00240 -0.00004 -0.00195 -0.00049 0.00187 -0.00004 0.00109 0.00345 0.00154 0.00713 0.00633 0.00135 0.00055 0.00397 0.00317 0.01109 0.01129 -0.01287 -0.00975 -0.01176 -0.00146 -0.00144 -0.00339 -0.00169 -0.00167 -0.00363 0.00362 0.00353 0.00367 0.00358 -0.00378 -0.00093 -0.00337 -0.00279 -0.00360 -0.00301 3.37763 3.58574 1.86800 1.82349 1.82352 3.48960 1.84991 1.82364 1.85648 3.47499 1.82367 1.87139 3.52604 3.39144 3.27717 1.86134 3.41647 3.30245 1.85356 3.36057 3.46587 1.84798 1.84815 3.40998 3.49019 1.85440 1.85078 3.45790 3.44193 3.41069 1.85160 1.84760 3.51828 1.85766 1.86167 3.29353 1.86899 1.82586 3.24643 3.28903 1.82369 1.87272 1.84834 1.84450 3.48017 1.86539 1.82315 1.85444 1.85230 1.75179 1.91116 2.12616 1.57583 2.16400 1.85210 1.83494 1.93810 1.63016 1.85381 2.15620 2.10442 1.66376 1.88821 1.73914 2.06042 1.85521 2.11288 1.80182 1.56346 2.04102 1.83084 1.74757 1.69446 1.81445 1.68394 1.64553 2.88885 2.88830 1.86550 1.65571 2.34741 1.79403 2.06572 1.40250 1.84209 1.77030 1.81245 2.89842 1.78203 1.67454 2.50151 1.80635 1.77270 1.83705 1.83737 1.85888 1.80857 1.76534 2.11890 1.79045 2.14674 1.70769 1.86320 1.82084 1.76363 1.62123 2.85354 1.58666 1.78200 2.25660 1.67307 2.19461 1.86139 1.82838 1.80072 1.81125 3.03201 2.98653 3.01184 3.01830 3.05130 3.10698 2.95117 3.02684 3.16347 3.01992 3.15566 2.99469 3.02069 2.89895 3.12830 3.02745 3.02039 3.19010 3.26067 3.20670 3.31621 3.24479 2.96605 3.23340 3.06191 2.97896 3.21584 3.09654 3.23980 3.12082 3.14690 2.99603 3.01714 3.26735 -1.52118 0.41731 -3.13696 -1.19846 0.95403 2.89253 -0.44506 1.73238 -2.68400 -2.17470 0.00274 1.86954 1.93830 -2.16744 -0.30064 -1.07018 0.84785 2.76365 -2.92550 1.49056 1.49820 -0.36893 1.74207 -2.74515 -1.43558 -0.42922 1.36675 2.67632 -2.13273 -0.33676 0.97281 -2.21628 2.19975 1.85763 -0.00952 0.10759 -1.75957 -2.70842 1.84985 -0.64413 -2.36904 1.39949 -0.32542 -2.91200 -0.93155 0.97959 2.69396 -1.76674 -1.46561 0.35687 0.33643 2.15892 -2.93800 -0.47432 1.60862 1.18093 -2.63858 -0.55564 -0.42993 2.03375 -2.16649 0.09180 -1.73405 2.40791 1.85633 0.03048 -2.11074 1.83973 0.25422 -2.01359 -0.00300 -1.58851 2.42686 -0.99009 0.68659 0.98013 -0.72636 -0.14847 -1.94508 2.48998 1.67061 -0.12599 -1.97412 0.97234 -0.70649 -2.86456 -1.40483 0.30484 2.18387 0.48020 2.18986 -2.21429 2.52657 -2.04694 -0.16791 0.56787 -1.91815 2.37591 -1.12943 2.66773 0.67861 -2.55815 1.23902 -0.75011 -1.10164 -2.75223 2.11147 0.46087 0.38709 -1.26350 1.07545 -0.83315 -1.16534 0.61948 2.63336 2.65299 0.87493 -1.36529 0.74159 -1.03646 3.00650 1.15261 -0.74455 -0.76581 -2.66297 -1.11259 0.67073 0.27039 2.12054 -1.55559 0.29456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.014238 0.002612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.188444e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.8496189170 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) -0.0449760882 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.824583 0.000000 5.794998 2.453787 0.000000 2.758527 8.409046 6.541834 0.000000 3.209920 9.337289 7.493935 0.965024 0.000000 5.732827 5.206389 4.451736 7.864308 8.580519 0.000000 6.462829 5.849485 5.341471 8.676385 9.351015 0.965038 0.000000 1.787953 8.194868 6.224486 0.982345 1.546389 7.129112 7.921188 0.000000 6.254146 4.457827 3.901590 8.208961 8.991272 0.990217 1.563891 7.530989 0.000000 6.972941 0.964954 1.847043 7.759312 8.679946 4.317932 5.017732 7.466706 3.622673 0.000000 6.632386 1.560405 2.284578 7.315778 8.203908 4.289348 4.976907 7.059745 3.767981 0.984935 0.000000 5.296177 3.406583 0.978890 6.052282 7.004702 4.718858 5.652475 5.706719 4.272581 2.821275 3.203245 0.000000 4.349447 3.935400 1.553785 5.309868 6.243691 4.255277 5.217297 4.878010 4.004394 3.190158 3.334795 0.980857 0.000000 4.543944 6.164755 4.335921 6.858468 7.569774 2.823418 3.504413 6.024781 3.030859 5.268992 5.478101 3.989146 3.430952 0.000000 5.140236 5.665415 3.831525 7.216556 7.993790 3.122359 3.843048 6.454011 3.010419 4.837013 5.208117 3.465767 3.125303 0.977948 0.000000 4.850144 5.841749 4.326162 7.181187 7.892408 1.865912 2.529694 6.359891 2.192865 4.923689 5.064341 4.195259 3.641908 0.977985 1.541183 0.000000 4.235123 5.005569 4.131158 5.790294 6.472337 2.765605 3.400268 5.221175 3.205331 4.119162 3.538828 4.408497 3.685517 4.066085 4.483782 3.499653 0.000000 4.715315 4.923269 4.110094 6.538031 7.234682 1.794600 2.432088 5.895220 2.303984 4.004298 3.599113 4.414149 3.765366 3.522129 3.927552 2.797577 0.981296 0.000000 4.847727 4.276142 3.753098 6.015151 6.747971 3.214338 3.851586 5.578804 3.398275 3.464592 2.744430 4.204450 3.629478 4.668068 4.917259 4.110383 0.979412 1.575033 0.000000 7.234100 3.403542 3.254239 8.867234 9.736880 2.718130 3.193162 8.293525 1.734493 2.782272 3.348146 3.769043 3.920211 3.834525 3.347315 3.315298 4.371076 3.662340 4.246312 0.000000 7.091637 2.449334 2.577935 8.459807 9.353635 3.118867 3.706532 7.974005 2.208853 1.808865 2.419156 3.280284 3.514743 4.259310 3.781785 3.786724 4.105980 3.574725 3.783989 0.979767 0.000000 6.946911 3.726032 3.009788 8.600220 9.479741 3.026334 3.618360 8.007425 2.153887 3.094077 3.758790 3.301362 3.505278 3.317180 2.646615 3.027112 4.663568 3.995621 4.634293 0.977673 1.540824 0.000000 2.722517 5.300307 3.212893 4.390446 5.214316 3.771339 4.687466 3.712387 3.969081 4.417640 4.270734 2.809316 1.834308 2.783489 3.040454 2.978950 2.803946 3.001493 3.199373 4.626034 4.433378 4.317806 0.000000 3.025466 5.009647 3.287161 4.665655 5.456188 3.268876 4.151552 4.025315 3.547705 4.095040 3.778569 3.172538 2.254984 3.098818 3.437801 2.976065 1.829101 2.148734 2.259670 4.393857 4.146079 4.296239 0.983080 0.000000 3.156871 5.535809 3.454393 5.183886 5.958480 3.274476 4.164490 4.419841 3.495930 4.622730 4.620661 3.027846 2.168850 1.804716 2.147399 2.115586 3.091219 2.980386 3.614727 4.233627 4.247778 3.832070 0.985151 1.545667 0.000000 4.739328 4.473988 3.466173 4.293643 5.152791 5.984695 6.833974 4.366323 5.920031 4.026680 3.432626 3.601969 3.247000 6.136104 6.131362 6.077835 3.847292 4.575660 3.337153 6.063098 5.315878 6.086247 3.557267 3.312730 4.471373 0.000000 4.166339 5.350675 4.234597 3.570934 4.362917 6.151738 6.970443 3.671961 6.243228 4.825390 4.167148 4.270927 3.731756 6.259767 6.400411 6.205973 3.748952 4.598262 3.400218 6.627659 5.955808 6.654529 3.556484 3.267357 4.521269 0.988961 0.000000 4.286510 4.305015 2.807158 4.140328 5.069377 5.558280 6.463895 4.077961 5.463265 3.762989 3.360720 2.760317 2.352791 5.371787 5.314151 5.415745 3.721868 4.327510 3.356301 5.558092 4.879448 5.451023 2.815235 2.775787 3.706565 0.966205 1.554010 0.000000 5.996081 3.220836 3.445968 6.485133 7.280084 4.569372 5.208554 6.291671 4.408460 2.718172 1.747726 4.135330 3.894960 5.928957 5.931264 5.462820 2.769694 3.245975 1.804435 4.613894 3.832312 5.056038 4.194063 3.462085 4.764991 2.699106 3.134651 3.021019 0.000000 6.707985 3.684321 4.315382 7.010309 7.751609 5.283551 5.820330 6.896291 5.142623 3.375901 2.397543 5.039636 4.838433 6.843061 6.867339 6.329245 3.426770 3.935222 2.466176 5.341825 4.547514 5.871845 5.101244 4.334066 5.692780 3.203932 3.560586 3.729357 0.965054 0.000000 5.481399 3.536160 3.290621 5.658969 6.472676 5.056472 5.793068 5.554452 4.936180 3.052581 2.188926 3.823451 3.535834 5.971735 5.973458 5.650669 3.002056 3.638012 2.172475 5.116023 4.322624 5.397026 3.853668 3.247577 4.579882 1.717866 2.211333 2.160599 0.991017 1.569957 0.000000 2.847434 7.357887 6.079614 4.109295 4.461514 5.126809 5.657757 3.555464 5.776523 6.525565 5.864614 6.033864 5.118200 5.453818 6.114141 5.219738 2.794961 3.567767 3.353445 7.018027 6.764547 7.122214 3.608365 3.029567 4.149072 4.366234 3.642097 4.405078 4.649007 5.073198 4.391460 0.000000 3.156702 6.536769 5.362965 4.633560 5.131538 4.222354 4.772978 4.049369 4.842408 5.682271 5.036806 5.409519 4.525390 4.833618 5.448205 4.489595 1.821700 2.603707 2.445555 6.087589 5.840166 6.245474 3.115676 2.356317 3.597339 4.049033 3.506558 4.034415 3.909672 4.403323 3.787533 0.978076 0.000000 1.897804 7.551730 5.983500 3.537551 3.898556 5.208467 5.808930 2.829138 5.853112 6.691389 6.137054 5.783106 4.824379 5.018263 5.701076 4.948236 3.161287 3.826930 3.804677 7.058490 6.859199 7.029249 3.166134 2.835297 3.676105 4.473048 3.762904 4.333507 5.116647 5.663030 4.762989 0.976059 1.543305 0.000000 6.352231 4.673651 3.034444 7.941822 8.816407 4.054350 4.785256 7.339663 3.484583 4.057895 4.725647 2.747014 2.978455 2.804294 1.846536 3.104689 5.317742 4.813584 5.429914 2.820146 3.106499 1.861509 3.888157 4.290979 3.314736 6.126828 6.653962 5.292661 5.912512 6.830436 5.955275 7.270601 6.543436 6.935999 0.000000 5.921814 4.107400 2.175412 7.243659 8.150613 4.247104 5.085966 6.721873 3.694545 3.496779 4.128136 1.778347 2.135354 3.102175 2.266321 3.406993 4.975965 4.634855 4.985032 3.019596 2.990762 2.194092 3.380228 3.818241 3.035451 5.259126 5.834386 4.410815 5.288380 6.214651 5.219017 6.842367 6.144951 6.518587 0.987140 0.000000 7.045166 5.189047 3.641407 8.534342 9.408421 4.963884 5.642897 7.961112 4.365726 4.703261 5.457501 3.279866 3.662946 3.541065 2.565699 3.946608 6.272252 5.778330 6.362516 3.521396 3.817395 2.551602 4.686043 5.175464 4.125077 6.818852 7.385906 5.958474 6.740835 7.647566 6.747147 8.156794 7.460071 7.775044 0.964779 1.565390 0.000000 3.696777 6.963775 5.776545 2.809179 3.311147 6.816398 7.544928 2.978547 7.136825 6.364686 5.645540 5.715539 5.004409 6.879714 7.236141 6.826966 4.192051 5.138583 4.127123 7.846912 7.287264 7.886994 4.223562 3.900430 5.150738 2.729425 1.741131 3.149308 4.342256 4.618129 3.593652 2.817118 3.153469 2.982006 7.845523 7.114164 8.616977 0.000000 3.236745 6.983278 5.766911 3.113718 3.569445 6.154731 6.828091 2.983428 6.579485 6.291461 5.564689 5.723907 4.919606 6.335756 6.792804 6.215897 3.520910 4.463669 3.626770 7.472508 7.001261 7.545812 3.856395 3.412524 4.699895 3.130330 2.206098 3.419468 4.223982 4.551280 3.639232 1.842781 2.243571 2.128314 7.586972 6.947085 8.411376 0.981242 0.000000 0.988512 6.923998 4.850237 3.196468 3.849455 4.969670 5.767047 2.315458 5.403708 6.062481 5.787107 4.353026 3.395721 3.745324 4.263691 4.055495 3.623533 4.026976 4.198836 6.290776 6.142741 5.982058 1.742501 2.165962 2.216488 4.202842 3.801455 3.627671 5.324462 6.112668 4.847846 2.958309 2.955147 2.144183 5.397703 4.950013 6.112653 3.750846 3.312097 0.000000 3.220581 7.437763 5.979283 1.838562 2.366282 7.175745 7.945395 2.135859 7.507341 6.819717 6.197451 5.757555 5.021515 6.849766 7.210085 6.931445 4.711606 5.601707 4.761548 8.199639 7.684745 8.126879 4.173259 4.067962 5.093231 3.114868 2.183800 3.318863 5.068643 5.445452 4.264359 3.124383 3.578118 2.985192 7.860439 7.123781 8.576093 0.980192 1.543155 3.412738 0.000000 0.964935 8.461081 6.340693 3.415035 3.726442 5.956053 6.634272 2.440480 6.521704 7.585167 7.322742 5.770016 4.839981 4.444097 5.104313 4.856622 4.840169 5.177618 5.544901 7.549796 7.520197 7.191611 3.194717 3.609618 3.366863 5.636781 5.110271 5.111852 6.800455 7.545393 6.338277 3.534644 3.830561 2.563383 6.465300 6.150791 7.103440 4.645817 4.159069 1.561449 4.132406 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:-2.7494,-2.2389,-.1103;2.8631,3.1409,-.9939;1.7093,1.098,-1.7124;-4.5598,-.7664,-1.5812;-5.4525,-1.0863,-1.402;2.3362,-.9404,2.1953;2.7758,-1.0936,3.0407;-3.9646,-1.3896,-1.1097;2.9909,-.464,1.6254;2.4762,2.3524,-.5944;1.7179,2.6629,-.048;1.3522,.3515,-2.2353;.7059,-.0863,-1.6414;1.7501,-2.811,.1633;2.3687,-2.4829,-.5193;1.9808,-2.2931,.9602;-.0935,.3537,1.9294;.7797,-.05,2.1231;.0748,1.2805,1.6612;4.0128,.2729,.4332;3.5233,1.0613,.119;3.9358,-.3607,-.3074;-.3207,-1.0652,-.4784;-.3108,-.5027,.3279;.3639,-1.7483,-.2905;-1.5143,2.2244,-1.1174;-2.324,1.8668,-.6763;-1.0663,1.4538,-1.4904;.227,2.8791,.8382;.0146,3.7149,1.2713;-.4617,2.7359,.1401;-2.7659,-.4463,2.102;-1.8197,-.1989,2.112;-2.8153,-1.1864,1.4675;3.3513,-1.4538,-1.6962;2.6692,-.827,-2.0372;3.8741,-1.7338,-2.4571;-3.7598,1.3086,.1351;-3.4299,.7656,.8829;-1.8481,-1.8873,-.3132;-4.1262,.6478,-.4892;-2.6684,-3.2005,-.1113; 0.4295266 0.2288065 0.2067964 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= 1.60D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74368808614 -1070.74368809 1 1.067078385700e+03 -5.084240233480e+03 1.669599737939e+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. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. 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 1.25D+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= 1.86D+00 1.28D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.79D-02 1.06D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.62D-05 4.42D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.43D-08 2.01D-05. 72 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.08D-10 5.38D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.38D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.961 0.433 157.013 0.378 0.730 154.136 147.286 0.220 146.595 -0.169 1.242 142.861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13662.100S Tue Nov 5 06:17:14 2024 -19.13074 -19.12973 -19.12836 -19.12802 -19.12791 -19.12235 -19.12193 -19.12055 -19.11763 -19.11539 -19.11485 -19.11399 -19.11351 -19.11248 -1.03063 -1.02476 -1.02325 -1.01841 -1.01534 -1.01432 -1.00786 -1.00660 -1.00569 -1.00114 -0.99826 -0.99520 -0.99075 -0.98791 -0.54915 -0.54290 -0.54164 -0.53926 -0.53602 -0.53131 -0.53075 -0.52938 -0.52839 -0.52409 -0.52179 -0.52087 -0.51996 -0.51861 -0.44197 -0.43633 -0.42652 -0.41655 -0.41591 -0.41258 -0.40594 -0.39988 -0.39588 -0.39266 -0.38563 -0.38281 -0.37761 -0.36536 -0.33223 -0.32992 -0.32788 -0.32708 -0.32585 -0.32341 -0.32120 -0.32055 -0.31972 -0.31857 -0.31702 -0.31562 -0.31434 -0.31225 -0.00123 0.02498 0.03529 0.04445 0.05902 0.06153 0.06857 0.07837 0.08979 0.09286 0.10006 0.10845 0.11120 0.11520 0.11893 0.12489 0.12694 0.13791 0.13947 0.14695 0.14883 0.15155 0.15383 0.16182 0.16954 0.17157 0.17742 0.18037 0.18425 0.18673 0.19494 0.19543 0.20040 0.20376 0.21133 0.21413 0.21580 0.21947 0.22067 0.22827 0.23106 0.23640 0.23918 0.24534 0.24872 0.25425 0.25758 0.25791 0.26423 0.26754 0.26821 0.27310 0.27411 0.27594 0.27827 0.28352 0.28903 0.29094 0.29297 0.29680 0.29922 0.30173 0.30596 0.30832 0.31594 0.32042 0.32511 0.34819 0.35869 0.36359 0.38097 0.39933 0.42522 0.43265 0.44238 0.45118 0.46191 0.46768 0.47048 0.47926 0.48511 0.50193 0.50941 0.51260 0.52258 0.53230 0.53994 0.54194 0.54951 0.55238 0.56142 0.56872 0.58139 0.58551 0.58888 0.59636 0.60518 0.61696 0.62223 0.62657 0.62895 0.64820 0.65129 0.65384 0.65688 0.66641 0.67369 0.69371 0.69914 0.71037 0.73074 0.74235 0.91989 0.94053 0.94342 0.96712 0.97876 0.98044 0.98359 0.98891 0.99207 0.99621 0.99806 1.00444 1.01599 1.01755 1.03417 1.04108 1.04395 1.05001 1.05044 1.05955 1.06182 1.06543 1.07137 1.07870 1.07950 1.08762 1.09046 1.09501 1.10013 1.10708 1.10905 1.11404 1.12230 1.12988 1.13407 1.13950 1.14626 1.16269 1.17649 1.18131 1.19044 1.22157 1.22965 1.24451 1.25458 1.26891 1.27132 1.28150 1.28312 1.29595 1.30110 1.30951 1.31671 1.33003 1.33288 1.33853 1.34564 1.35097 1.36456 1.37202 1.38139 1.38658 1.39039 1.39804 1.41246 1.41784 1.42179 1.42500 1.42789 1.45881 1.46145 1.47149 1.47987 1.48225 1.49449 1.50017 1.51027 1.51863 1.53674 1.55147 1.55672 1.56798 1.57131 1.57640 1.58419 1.59985 1.61213 1.61550 1.62523 1.62894 1.65245 1.66055 1.66695 1.67152 1.68231 1.69763 1.70945 1.72085 1.72789 1.73117 1.75894 1.76394 1.77751 1.78433 1.78872 1.79980 1.81452 1.81709 1.83313 1.83513 1.85692 1.86597 2.02739 2.04073 2.04565 2.04893 2.05555 2.05751 2.10095 2.19326 2.22902 2.24266 2.25440 2.26501 2.28177 2.29234 2.30320 2.33075 2.33522 2.34439 2.35201 2.36027 2.39120 2.40382 2.41479 2.42125 2.44904 2.47068 2.48650 2.53082 2.54009 2.55909 2.56975 2.57718 2.58559 2.59012 2.66966 2.68021 2.68492 2.69710 2.70527 2.72121 2.72481 2.73629 2.74758 2.75312 2.77148 2.77273 2.77997 2.80568 2.81115 2.82066 2.83511 2.85436 2.85465 2.87932 2.88456 2.92101 3.07010 3.07132 3.07741 3.08078 3.09201 3.09359 3.09701 3.10476 3.10708 3.10846 3.11484 3.11897 3.12565 3.13653 3.13935 3.14329 3.15091 3.15772 3.16274 3.16603 3.17210 3.17621 3.17883 3.18465 3.18877 3.19311 3.20834 3.22032 3.29948 3.30359 3.31451 3.31685 3.32142 3.32811 3.33070 3.34812 3.35378 3.36059 3.36614 3.36884 3.37178 3.39316 3.67836 3.68784 3.69854 3.70624 3.71429 3.72249 3.72893 3.74225 3.75150 3.75270 3.75746 3.77583 3.78193 3.82269 3.90410 3.91126 3.91877 3.92424 3.92747 3.93126 3.93825 3.94112 3.94709 3.95112 3.95436 3.96301 3.97176 4.00331 4.99963 5.01325 5.02126 5.02461 5.03079 5.04020 5.04362 5.04512 5.04833 5.05443 5.06042 5.08911 5.09636 5.23287 5.36372 5.37822 5.39034 5.40762 5.42116 5.43377 5.45549 5.46166 5.46623 5.47684 5.50068 5.50375 5.51690 5.56935 5.65331 5.65516 5.66664 5.67310 5.67533 5.68587 5.69328 5.70035 5.72158 5.72784 5.75257 5.76053 5.78998 5.81737 49.87273 49.90241 49.90930 49.91120 49.92009 49.92358 49.92769 49.93240 49.93931 49.94418 49.95212 49.95455 49.97111 49.98934 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 -0.752297 0.349478 0.378239 -0.739030 0.320079 -0.768649 0.347768 0.409070 0.409493 -0.766400 0.416120 -0.746839 0.390302 -0.740914 0.381101 0.371377 -0.837491 0.420532 0.410316 -0.731484 0.388449 0.363108 -0.836235 0.415157 0.417065 -0.736734 0.438655 0.304134 -0.793366 0.355958 0.439003 -0.748534 0.400084 0.360202 -0.763416 0.383544 0.359424 -0.782290 0.369803 0.413041 0.385839 0.346339 -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 0.007083 -0.009882 -0.011388 -0.000803 0.021702 0.011564 -0.006644 0.020073 -0.004012 0.006055 0.001596 0.011753 -0.020448 -0.026649 0.00000 2.53045894e+00 6.11522696e-03 1.38709812e-01 1.59961432e+02 4.32572462e-01 1.57013092e+02 3.77671835e-01 7.29937689e-01 1.54135535e+02 -6.8892 -0.0011 -0.0005 -0.0003 6.9199 9.4405 21.8092 32.1908 38.9071 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 21.1882 32.1045 38.8485 45.2326 49.1216 55.6479 58.6999 61.4353 66.8067 73.5306 75.4214 79.1280 84.5190 100.5929 102.8627 145.5133 149.2204 162.9610 172.5515 177.1192 184.4580 186.8665 190.1959 194.6727 196.8032 203.1708 213.5866 216.5944 223.2057 228.6056 232.0592 235.5329 237.9387 240.2735 258.7425 263.2016 265.9050 273.3029 275.0435 279.3955 284.2881 298.7816 336.4757 404.8130 428.2750 434.1159 448.9909 458.7890 462.7473 508.9481 515.1917 516.0622 537.5658 543.8285 565.3528 576.6617 589.1038 608.0705 622.5205 632.3468 655.5728 663.7314 671.4603 703.5926 708.8578 715.6571 729.5874 737.6044 753.7841 762.4719 764.6176 776.5764 811.1525 817.2644 857.7179 885.3950 912.1482 916.4180 1594.7150 1596.3000 1601.6923 1610.1881 1615.5889 1625.3148 1629.4187 1630.8820 1646.8418 1652.1796 1653.7884 1655.8762 1661.1878 1672.8454 3238.9404 3272.1711 3296.1091 3316.3175 3337.4103 3386.0953 3395.8246 3418.8244 3440.8555 3458.5699 3475.5172 3496.2376 3505.5712 3509.4630 3514.4753 3534.4994 3542.1581 3555.4265 3557.8476 3570.1828 3596.3002 3823.4196 3830.1744 3831.5404 3832.1853 3832.2302 3833.9815 3834.6974 6.0392 6.1140 5.9721 6.5521 5.8035 6.9463 6.6480 6.2304 6.4179 6.5519 6.3899 6.4208 6.9363 6.5312 7.3515 5.8021 5.0628 2.3175 3.6978 3.7668 4.4065 4.9927 4.8634 5.6205 5.5097 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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/CONF407/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 CONF407 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 1276.8496189170 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) -0.0449760882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.824583 0.000000 5.794998 2.453787 0.000000 2.758527 8.409046 6.541834 0.000000 3.209920 9.337289 7.493935 0.965024 0.000000 5.732827 5.206389 4.451736 7.864308 8.580519 0.000000 6.462829 5.849485 5.341471 8.676385 9.351015 0.965038 0.000000 1.787953 8.194868 6.224486 0.982345 1.546389 7.129112 7.921188 0.000000 6.254146 4.457827 3.901590 8.208961 8.991272 0.990217 1.563891 7.530989 0.000000 6.972941 0.964954 1.847043 7.759312 8.679946 4.317932 5.017732 7.466706 3.622673 0.000000 6.632386 1.560405 2.284578 7.315778 8.203908 4.289348 4.976907 7.059745 3.767981 0.984935 0.000000 5.296177 3.406583 0.978890 6.052282 7.004702 4.718858 5.652475 5.706719 4.272581 2.821275 3.203245 0.000000 4.349447 3.935400 1.553785 5.309868 6.243691 4.255277 5.217297 4.878010 4.004394 3.190158 3.334795 0.980857 0.000000 4.543944 6.164755 4.335921 6.858468 7.569774 2.823418 3.504413 6.024781 3.030859 5.268992 5.478101 3.989146 3.430952 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0.4295266 0.2288065 0.2067964 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= 1.60D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74368808612 -1070.74368809 1 1.067078380997e+03 -5.084240232510e+03 1.669599741672e+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. PT162.300S Tue Nov 5 06:17:35 2024 -19.13074 -19.12973 -19.12836 -19.12802 -19.12791 -19.12234 -19.12193 -19.12055 -19.11763 -19.11539 -19.11485 -19.11399 -19.11351 -19.11248 -1.03063 -1.02476 -1.02325 -1.01841 -1.01534 -1.01432 -1.00786 -1.00660 -1.00569 -1.00114 -0.99826 -0.99520 -0.99075 -0.98791 -0.54915 -0.54290 -0.54164 -0.53926 -0.53602 -0.53131 -0.53075 -0.52938 -0.52839 -0.52409 -0.52179 -0.52087 -0.51996 -0.51861 -0.44197 -0.43633 -0.42652 -0.41655 -0.41591 -0.41258 -0.40594 -0.39988 -0.39588 -0.39266 -0.38563 -0.38281 -0.37761 -0.36536 -0.33223 -0.32992 -0.32788 -0.32708 -0.32585 -0.32341 -0.32120 -0.32055 -0.31972 -0.31857 -0.31702 -0.31562 -0.31434 -0.31225 -0.00123 0.02498 0.03529 0.04445 0.05902 0.06153 0.06857 0.07837 0.08979 0.09286 0.10006 0.10845 0.11120 0.11520 0.11893 0.12489 0.12694 0.13791 0.13947 0.14695 0.14883 0.15155 0.15383 0.16182 0.16954 0.17157 0.17742 0.18037 0.18425 0.18673 0.19494 0.19543 0.20040 0.20376 0.21133 0.21413 0.21580 0.21947 0.22067 0.22827 0.23106 0.23640 0.23918 0.24534 0.24872 0.25425 0.25758 0.25791 0.26423 0.26754 0.26821 0.27310 0.27411 0.27594 0.27827 0.28352 0.28903 0.29094 0.29297 0.29680 0.29922 0.30173 0.30596 0.30832 0.31594 0.32042 0.32511 0.34819 0.35869 0.36359 0.38097 0.39933 0.42522 0.43265 0.44238 0.45118 0.46191 0.46768 0.47048 0.47926 0.48511 0.50193 0.50941 0.51260 0.52258 0.53230 0.53994 0.54194 0.54951 0.55238 0.56142 0.56872 0.58139 0.58551 0.58888 0.59636 0.60518 0.61696 0.62223 0.62657 0.62895 0.64820 0.65129 0.65384 0.65688 0.66641 0.67369 0.69371 0.69914 0.71037 0.73074 0.74235 0.91989 0.94053 0.94342 0.96712 0.97876 0.98044 0.98359 0.98891 0.99207 0.99621 0.99806 1.00444 1.01599 1.01755 1.03417 1.04108 1.04395 1.05001 1.05044 1.05955 1.06182 1.06543 1.07137 1.07870 1.07950 1.08762 1.09046 1.09501 1.10013 1.10708 1.10905 1.11404 1.12230 1.12988 1.13407 1.13950 1.14626 1.16269 1.17649 1.18131 1.19044 1.22157 1.22965 1.24451 1.25458 1.26891 1.27132 1.28150 1.28312 1.29595 1.30110 1.30951 1.31671 1.33003 1.33288 1.33853 1.34564 1.35097 1.36456 1.37202 1.38139 1.38658 1.39039 1.39804 1.41246 1.41784 1.42179 1.42500 1.42789 1.45881 1.46145 1.47149 1.47987 1.48225 1.49449 1.50017 1.51027 1.51863 1.53674 1.55147 1.55672 1.56798 1.57131 1.57640 1.58419 1.59985 1.61213 1.61550 1.62523 1.62894 1.65245 1.66055 1.66695 1.67152 1.68231 1.69763 1.70945 1.72085 1.72789 1.73117 1.75894 1.76394 1.77751 1.78433 1.78872 1.79980 1.81452 1.81709 1.83313 1.83513 1.85692 1.86597 2.02739 2.04073 2.04565 2.04893 2.05555 2.05751 2.10095 2.19326 2.22902 2.24266 2.25440 2.26501 2.28177 2.29234 2.30320 2.33075 2.33522 2.34439 2.35201 2.36027 2.39120 2.40382 2.41479 2.42125 2.44904 2.47068 2.48650 2.53082 2.54009 2.55909 2.56975 2.57718 2.58559 2.59012 2.66966 2.68021 2.68492 2.69710 2.70527 2.72121 2.72481 2.73629 2.74758 2.75312 2.77148 2.77273 2.77997 2.80568 2.81115 2.82066 2.83511 2.85436 2.85465 2.87932 2.88456 2.92101 3.07010 3.07132 3.07741 3.08078 3.09201 3.09359 3.09701 3.10476 3.10708 3.10846 3.11484 3.11897 3.12565 3.13653 3.13935 3.14329 3.15091 3.15772 3.16274 3.16603 3.17210 3.17621 3.17883 3.18465 3.18877 3.19311 3.20834 3.22032 3.29948 3.30359 3.31451 3.31685 3.32142 3.32811 3.33070 3.34812 3.35378 3.36059 3.36614 3.36884 3.37178 3.39316 3.67836 3.68784 3.69854 3.70624 3.71429 3.72249 3.72893 3.74225 3.75150 3.75270 3.75746 3.77583 3.78193 3.82269 3.90410 3.91126 3.91877 3.92424 3.92747 3.93126 3.93825 3.94112 3.94709 3.95112 3.95436 3.96301 3.97176 4.00331 4.99963 5.01325 5.02126 5.02461 5.03079 5.04020 5.04362 5.04512 5.04833 5.05443 5.06042 5.08911 5.09636 5.23287 5.36372 5.37822 5.39034 5.40762 5.42116 5.43377 5.45549 5.46166 5.46623 5.47684 5.50068 5.50375 5.51690 5.56935 5.65331 5.65516 5.66664 5.67310 5.67533 5.68587 5.69328 5.70035 5.72158 5.72784 5.75257 5.76053 5.78998 5.81737 49.87273 49.90241 49.90930 49.91120 49.92009 49.92358 49.92769 49.93241 49.93931 49.94418 49.95212 49.95455 49.97111 49.98934 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 -0.752297 0.349478 0.378239 -0.739030 0.320079 -0.768649 0.347768 0.409070 0.409492 -0.766400 0.416120 -0.746839 0.390302 -0.740914 0.381101 0.371377 -0.837491 0.420532 0.410316 -0.731484 0.388449 0.363108 -0.836235 0.415157 0.417065 -0.736734 0.438655 0.304134 -0.793366 0.355958 0.439003 -0.748534 0.400084 0.360203 -0.763416 0.383543 0.359424 -0.782290 0.369803 0.413041 0.385839 0.346339 -0.00000 6.4318 0.0155 0.3526 6.4415 -102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470 -7.1768 15.6066 -8.4298 23.9185 -0.2061 7.9470 -8.4347 74.2765 22.7427 13.5973 -88.7984 -59.2197 101.5443 -16.6344 9.7559 -13.2544 -3923.8114 -1401.3370 -1202.8869 302.5000 -38.3872 357.8217 110.6162 66.8746 31.9188 -834.8520 -841.4781 -423.7921 37.4633 -73.1318 -83.6586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF407 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7436881 RMSD=9.635e-10 Dipole=2.052393,0.7869833,1.2612855 Quadrupole=-12.2590534,17.7254024,-5.466349,4.004904,-4.4855367,13.0006141 PG=C01 [X(H28O14)] 0 -1.4251113349 -2.9427777951 -1.3908914537 0 1.6291419999 4.011468284 0.4890268165 0 1.7157173627 1.8817374248 -0.7266293395 0 -2.8791637881 -1.8750795528 -3.4778081873 0 -3.5788766106 -2.4908928567 -3.7277020169 0 1.395635808 -0.5495934975 2.9887614661 0 1.4735622724 -0.7112397111 3.936968611 0 -2.3446926882 -2.3529383448 -2.8062478689 0 1.9986082816 0.2095352393 2.7870749792 0 1.4347399933 3.0801860396 0.6504480067 0 0.463825846 3.0233137484 0.8059716395 0 1.9075758675 1.1733380371 -1.374384527 0 1.2875061671 0.4483330949 -1.1464325176 0 2.4288956055 -2.0899205841 0.8600401382 0 3.1026801757 -1.4587471847 0.5375235543 0 2.104211203 -1.6858596539 1.6893584568 0 -1.0015516172 -0.0728561749 1.6946256499 0 -0.2028398162 -0.2057438012 2.249010755 0 -1.0943634908 0.8922331987 1.5559292232 0 3.065934309 1.4452046209 2.2019239302 0 2.494307989 2.0805683534 1.7228628641 0 3.5387528142 0.9721979962 1.4887952483 0 0.3176652883 -1.0080859301 -0.5960345949 0 -0.2116196246 -0.6349107422 0.1435901914 0 1.0647295039 -1.4595313633 -0.1392904924 0 -1.6337154413 1.7867183771 -1.6135475906 0 -2.3573075387 1.1128861886 -1.5933192164 0 -0.8225194379 1.2845315549 -1.7662624074 0 -1.2222008215 2.5809147311 0.9330345694 0 -1.8855837768 3.2075282832 1.24705459 0 -1.4586678894 2.3600750424 -0.003676965 0 -3.0060117127 -1.7012479789 0.6258480193 0 -2.3121386262 -1.1713760435 1.0667665592 0 -2.5142178241 -2.2844322264 0.0169757491 0 4.0229345702 0.0329027148 -0.0436887009 0 3.3613300193 0.4617137748 -0.6376965852 0 4.8736994529 0.0834794554 -0.495838529 0 -3.6804947836 -0.0169856137 -1.529259334 0 -3.5100153619 -0.557314769 -0.7281239084 0 -0.7202605946 -2.2902199373 -1.1574199998 0 -3.4866381537 -0.6296701796 -2.2694042473 0 -1.0014587182 -3.8096876238 -1.3816268725 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:-1.4251,-2.9428,-1.3909;1.6291,4.0115,.489;1.7157,1.8817,-.7266;-2.8792,-1.8751,-3.4778;-3.5789,-2.4909,-3.7277;1.3956,-.5496,2.9888;1.4736,-.7112,3.937;-2.3447,-2.3529,-2.8062;1.9986,.2095,2.7871;1.4347,3.0802,.6504;.4638,3.0233,.806;1.9076,1.1733,-1.3744;1.2875,.4483,-1.1464;2.4289,-2.0899,.86;3.1027,-1.4587,.5375;2.1042,-1.6859,1.6894;-1.0016,-.0729,1.6946;-.2028,-.2057,2.249;-1.0944,.8922,1.5559;3.0659,1.4452,2.2019;2.4943,2.0806,1.7229;3.5388,.9722,1.4888;.3177,-1.0081,-.596;-.2116,-.6349,.1436;1.0647,-1.4595,-.1393;-1.6337,1.7867,-1.6135;-2.3573,1.1129,-1.5933;-.8225,1.2845,-1.7663;-1.2222,2.5809,.933;-1.8856,3.2075,1.2471;-1.4587,2.3601,-.0037;-3.006,-1.7012,.6258;-2.3121,-1.1714,1.0668;-2.5142,-2.2844,.017;4.0229,.0329,-.0437;3.3613,.4617,-.6377;4.8737,.0835,-.4958;-3.6805,-.017,-1.5293;-3.51,-.5573,-.7281;-.7203,-2.2902,-1.1574;-3.4866,-.6297,-2.2694;-1.0015,-3.8097,-1.3816; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF407/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 CONF407 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 1276.8496189170 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) -0.0449760882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.824583 0.000000 5.794998 2.453787 0.000000 2.758527 8.409046 6.541834 0.000000 3.209920 9.337289 7.493935 0.965024 0.000000 5.732827 5.206389 4.451736 7.864308 8.580519 0.000000 6.462829 5.849485 5.341471 8.676385 9.351015 0.965038 0.000000 1.787953 8.194868 6.224486 0.982345 1.546389 7.129112 7.921188 0.000000 6.254146 4.457827 3.901590 8.208961 8.991272 0.990217 1.563891 7.530989 0.000000 6.972941 0.964954 1.847043 7.759312 8.679946 4.317932 5.017732 7.466706 3.622673 0.000000 6.632386 1.560405 2.284578 7.315778 8.203908 4.289348 4.976907 7.059745 3.767981 0.984935 0.000000 5.296177 3.406583 0.978890 6.052282 7.004702 4.718858 5.652475 5.706719 4.272581 2.821275 3.203245 0.000000 4.349447 3.935400 1.553785 5.309868 6.243691 4.255277 5.217297 4.878010 4.004394 3.190158 3.334795 0.980857 0.000000 4.543944 6.164755 4.335921 6.858468 7.569774 2.823418 3.504413 6.024781 3.030859 5.268992 5.478101 3.989146 3.430952 0.000000 5.140236 5.665415 3.831525 7.216556 7.993790 3.122359 3.843048 6.454011 3.010419 4.837013 5.208117 3.465767 3.125303 0.977948 0.000000 4.850144 5.841749 4.326162 7.181187 7.892408 1.865912 2.529694 6.359891 2.192865 4.923689 5.064341 4.195259 3.641908 0.977985 1.541183 0.000000 4.235123 5.005569 4.131158 5.790294 6.472337 2.765605 3.400268 5.221175 3.205331 4.119162 3.538828 4.408497 3.685517 4.066085 4.483782 3.499653 0.000000 4.715315 4.923269 4.110094 6.538031 7.234682 1.794600 2.432088 5.895220 2.303984 4.004298 3.599113 4.414149 3.765366 3.522129 3.927552 2.797577 0.981296 0.000000 4.847727 4.276142 3.753098 6.015151 6.747971 3.214338 3.851586 5.578804 3.398275 3.464592 2.744430 4.204450 3.629478 4.668068 4.917259 4.110383 0.979412 1.575033 0.000000 7.234100 3.403542 3.254239 8.867234 9.736880 2.718130 3.193162 8.293525 1.734493 2.782272 3.348146 3.769043 3.920211 3.834525 3.347315 3.315298 4.371076 3.662340 4.246312 0.000000 7.091637 2.449334 2.577935 8.459807 9.353635 3.118867 3.706532 7.974005 2.208853 1.808865 2.419156 3.280284 3.514743 4.259310 3.781785 3.786724 4.105980 3.574725 3.783989 0.979767 0.000000 6.946911 3.726032 3.009788 8.600220 9.479741 3.026334 3.618360 8.007425 2.153887 3.094077 3.758790 3.301362 3.505278 3.317180 2.646615 3.027112 4.663568 3.995621 4.634293 0.977673 1.540824 0.000000 2.722517 5.300307 3.212893 4.390446 5.214316 3.771339 4.687466 3.712387 3.969081 4.417640 4.270734 2.809316 1.834308 2.783489 3.040454 2.978950 2.803946 3.001493 3.199373 4.626034 4.433378 4.317806 0.000000 3.025466 5.009647 3.287161 4.665655 5.456188 3.268876 4.151552 4.025315 3.547705 4.095040 3.778569 3.172538 2.254984 3.098818 3.437801 2.976065 1.829101 2.148734 2.259670 4.393857 4.146079 4.296239 0.983080 0.000000 3.156871 5.535809 3.454393 5.183886 5.958480 3.274476 4.164490 4.419841 3.495930 4.622730 4.620661 3.027846 2.168850 1.804716 2.147399 2.115586 3.091219 2.980386 3.614727 4.233627 4.247778 3.832070 0.985151 1.545667 0.000000 4.739328 4.473988 3.466173 4.293643 5.152791 5.984695 6.833974 4.366323 5.920031 4.026680 3.432626 3.601969 3.247000 6.136104 6.131362 6.077835 3.847292 4.575660 3.337153 6.063098 5.315878 6.086247 3.557267 3.312730 4.471373 0.000000 4.166339 5.350675 4.234597 3.570934 4.362917 6.151738 6.970443 3.671961 6.243228 4.825390 4.167148 4.270927 3.731756 6.259767 6.400411 6.205973 3.748952 4.598262 3.400218 6.627659 5.955808 6.654529 3.556484 3.267357 4.521269 0.988961 0.000000 4.286510 4.305015 2.807158 4.140328 5.069377 5.558280 6.463895 4.077961 5.463265 3.762989 3.360720 2.760317 2.352791 5.371787 5.314151 5.415745 3.721868 4.327510 3.356301 5.558092 4.879448 5.451023 2.815235 2.775787 3.706565 0.966205 1.554010 0.000000 5.996081 3.220836 3.445968 6.485133 7.280084 4.569372 5.208554 6.291671 4.408460 2.718172 1.747726 4.135330 3.894960 5.928957 5.931264 5.462820 2.769694 3.245975 1.804435 4.613894 3.832312 5.056038 4.194063 3.462085 4.764991 2.699106 3.134651 3.021019 0.000000 6.707985 3.684321 4.315382 7.010309 7.751609 5.283551 5.820330 6.896291 5.142623 3.375901 2.397543 5.039636 4.838433 6.843061 6.867339 6.329245 3.426770 3.935222 2.466176 5.341825 4.547514 5.871845 5.101244 4.334066 5.692780 3.203932 3.560586 3.729357 0.965054 0.000000 5.481399 3.536160 3.290621 5.658969 6.472676 5.056472 5.793068 5.554452 4.936180 3.052581 2.188926 3.823451 3.535834 5.971735 5.973458 5.650669 3.002056 3.638012 2.172475 5.116023 4.322624 5.397026 3.853668 3.247577 4.579882 1.717866 2.211333 2.160599 0.991017 1.569957 0.000000 2.847434 7.357887 6.079614 4.109295 4.461514 5.126809 5.657757 3.555464 5.776523 6.525565 5.864614 6.033864 5.118200 5.453818 6.114141 5.219738 2.794961 3.567767 3.353445 7.018027 6.764547 7.122214 3.608365 3.029567 4.149072 4.366234 3.642097 4.405078 4.649007 5.073198 4.391460 0.000000 3.156702 6.536769 5.362965 4.633560 5.131538 4.222354 4.772978 4.049369 4.842408 5.682271 5.036806 5.409519 4.525390 4.833618 5.448205 4.489595 1.821700 2.603707 2.445555 6.087589 5.840166 6.245474 3.115676 2.356317 3.597339 4.049033 3.506558 4.034415 3.909672 4.403323 3.787533 0.978076 0.000000 1.897804 7.551730 5.983500 3.537551 3.898556 5.208467 5.808930 2.829138 5.853112 6.691389 6.137054 5.783106 4.824379 5.018263 5.701076 4.948236 3.161287 3.826930 3.804677 7.058490 6.859199 7.029249 3.166134 2.835297 3.676105 4.473048 3.762904 4.333507 5.116647 5.663030 4.762989 0.976059 1.543305 0.000000 6.352231 4.673651 3.034444 7.941822 8.816407 4.054350 4.785256 7.339663 3.484583 4.057895 4.725647 2.747014 2.978455 2.804294 1.846536 3.104689 5.317742 4.813584 5.429914 2.820146 3.106499 1.861509 3.888157 4.290979 3.314736 6.126828 6.653962 5.292661 5.912512 6.830436 5.955275 7.270601 6.543436 6.935999 0.000000 5.921814 4.107400 2.175412 7.243659 8.150613 4.247104 5.085966 6.721873 3.694545 3.496779 4.128136 1.778347 2.135354 3.102175 2.266321 3.406993 4.975965 4.634855 4.985032 3.019596 2.990762 2.194092 3.380228 3.818241 3.035451 5.259126 5.834386 4.410815 5.288380 6.214651 5.219017 6.842367 6.144951 6.518587 0.987140 0.000000 7.045166 5.189047 3.641407 8.534342 9.408421 4.963884 5.642897 7.961112 4.365726 4.703261 5.457501 3.279866 3.662946 3.541065 2.565699 3.946608 6.272252 5.778330 6.362516 3.521396 3.817395 2.551602 4.686043 5.175464 4.125077 6.818852 7.385906 5.958474 6.740835 7.647566 6.747147 8.156794 7.460071 7.775044 0.964779 1.565390 0.000000 3.696777 6.963775 5.776545 2.809179 3.311147 6.816398 7.544928 2.978547 7.136825 6.364686 5.645540 5.715539 5.004409 6.879714 7.236141 6.826966 4.192051 5.138583 4.127123 7.846912 7.287264 7.886994 4.223562 3.900430 5.150738 2.729425 1.741131 3.149308 4.342256 4.618129 3.593652 2.817118 3.153469 2.982006 7.845523 7.114164 8.616977 0.000000 3.236745 6.983278 5.766911 3.113718 3.569445 6.154731 6.828091 2.983428 6.579485 6.291461 5.564689 5.723907 4.919606 6.335756 6.792804 6.215897 3.520910 4.463669 3.626770 7.472508 7.001261 7.545812 3.856395 3.412524 4.699895 3.130330 2.206098 3.419468 4.223982 4.551280 3.639232 1.842781 2.243571 2.128314 7.586972 6.947085 8.411376 0.981242 0.000000 0.988512 6.923998 4.850237 3.196468 3.849455 4.969670 5.767047 2.315458 5.403708 6.062481 5.787107 4.353026 3.395721 3.745324 4.263691 4.055495 3.623533 4.026976 4.198836 6.290776 6.142741 5.982058 1.742501 2.165962 2.216488 4.202842 3.801455 3.627671 5.324462 6.112668 4.847846 2.958309 2.955147 2.144183 5.397703 4.950013 6.112653 3.750846 3.312097 0.000000 3.220581 7.437763 5.979283 1.838562 2.366282 7.175745 7.945395 2.135859 7.507341 6.819717 6.197451 5.757555 5.021515 6.849766 7.210085 6.931445 4.711606 5.601707 4.761548 8.199639 7.684745 8.126879 4.173259 4.067962 5.093231 3.114868 2.183800 3.318863 5.068643 5.445452 4.264359 3.124383 3.578118 2.985192 7.860439 7.123781 8.576093 0.980192 1.543155 3.412738 0.000000 0.964935 8.461081 6.340693 3.415035 3.726442 5.956053 6.634272 2.440480 6.521704 7.585167 7.322742 5.770016 4.839981 4.444097 5.104313 4.856622 4.840169 5.177618 5.544901 7.549796 7.520197 7.191611 3.194717 3.609618 3.366863 5.636781 5.110271 5.111852 6.800455 7.545393 6.338277 3.534644 3.830561 2.563383 6.465300 6.150791 7.103440 4.645817 4.159069 1.561449 4.132406 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:-2.7494,-2.2389,-.1103;2.8631,3.1409,-.9939;1.7093,1.098,-1.7124;-4.5598,-.7664,-1.5812;-5.4525,-1.0863,-1.402;2.3362,-.9404,2.1953;2.7758,-1.0936,3.0407;-3.9646,-1.3896,-1.1097;2.9909,-.464,1.6254;2.4762,2.3524,-.5944;1.7179,2.6629,-.048;1.3522,.3515,-2.2353;.7059,-.0863,-1.6414;1.7501,-2.811,.1633;2.3687,-2.4829,-.5193;1.9808,-2.2931,.9602;-.0935,.3537,1.9294;.7797,-.05,2.1231;.0748,1.2805,1.6612;4.0128,.2729,.4332;3.5233,1.0613,.119;3.9358,-.3607,-.3074;-.3207,-1.0652,-.4784;-.3108,-.5027,.3279;.3639,-1.7483,-.2905;-1.5143,2.2244,-1.1174;-2.324,1.8668,-.6763;-1.0663,1.4538,-1.4904;.227,2.8791,.8382;.0146,3.7149,1.2713;-.4617,2.7359,.1401;-2.7659,-.4463,2.102;-1.8197,-.1989,2.112;-2.8153,-1.1864,1.4675;3.3513,-1.4538,-1.6962;2.6692,-.827,-2.0372;3.8741,-1.7338,-2.4571;-3.7598,1.3086,.1351;-3.4299,.7656,.8829;-1.8481,-1.8873,-.3132;-4.1262,.6478,-.4892;-2.6684,-3.2005,-.1113; 0.4295266 0.2288065 0.2067964 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= 1.60D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74368808612 -1070.74368809 1 1.067078380997e+03 -5.084240232510e+03 1.669599741672e+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. PT11392.700S Tue Nov 5 06:44:49 2024 -19.13074 -19.12973 -19.12836 -19.12802 -19.12791 -19.12234 -19.12193 -19.12055 -19.11763 -19.11539 -19.11485 -19.11399 -19.11351 -19.11248 -1.03063 -1.02476 -1.02325 -1.01841 -1.01534 -1.01432 -1.00786 -1.00660 -1.00569 -1.00114 -0.99826 -0.99520 -0.99075 -0.98791 -0.54915 -0.54290 -0.54164 -0.53926 -0.53602 -0.53131 -0.53075 -0.52938 -0.52839 -0.52409 -0.52179 -0.52087 -0.51996 -0.51861 -0.44197 -0.43633 -0.42652 -0.41655 -0.41591 -0.41258 -0.40594 -0.39988 -0.39588 -0.39266 -0.38563 -0.38281 -0.37761 -0.36536 -0.33223 -0.32992 -0.32788 -0.32708 -0.32585 -0.32341 -0.32120 -0.32055 -0.31972 -0.31857 -0.31702 -0.31562 -0.31434 -0.31225 -0.00123 0.02498 0.03529 0.04445 0.05902 0.06153 0.06857 0.07837 0.08979 0.09286 0.10006 0.10845 0.11120 0.11520 0.11893 0.12489 0.12694 0.13791 0.13947 0.14695 0.14883 0.15155 0.15383 0.16182 0.16954 0.17157 0.17742 0.18037 0.18425 0.18673 0.19494 0.19543 0.20040 0.20376 0.21133 0.21413 0.21580 0.21947 0.22067 0.22827 0.23106 0.23640 0.23918 0.24534 0.24872 0.25425 0.25758 0.25791 0.26423 0.26754 0.26821 0.27310 0.27411 0.27594 0.27827 0.28352 0.28903 0.29094 0.29297 0.29680 0.29922 0.30173 0.30596 0.30832 0.31594 0.32042 0.32511 0.34819 0.35869 0.36359 0.38097 0.39933 0.42522 0.43265 0.44238 0.45118 0.46191 0.46768 0.47048 0.47926 0.48511 0.50193 0.50941 0.51260 0.52258 0.53230 0.53994 0.54194 0.54951 0.55238 0.56142 0.56872 0.58139 0.58551 0.58888 0.59636 0.60518 0.61696 0.62223 0.62657 0.62895 0.64820 0.65129 0.65384 0.65688 0.66641 0.67369 0.69371 0.69914 0.71037 0.73074 0.74235 0.91989 0.94053 0.94342 0.96712 0.97876 0.98044 0.98359 0.98891 0.99207 0.99621 0.99806 1.00444 1.01599 1.01755 1.03417 1.04108 1.04395 1.05001 1.05044 1.05955 1.06182 1.06543 1.07137 1.07870 1.07950 1.08762 1.09046 1.09501 1.10013 1.10708 1.10905 1.11404 1.12230 1.12988 1.13407 1.13950 1.14626 1.16269 1.17649 1.18131 1.19044 1.22157 1.22965 1.24451 1.25458 1.26891 1.27132 1.28150 1.28312 1.29595 1.30110 1.30951 1.31671 1.33003 1.33288 1.33853 1.34564 1.35097 1.36456 1.37202 1.38139 1.38658 1.39039 1.39804 1.41246 1.41784 1.42179 1.42500 1.42789 1.45881 1.46145 1.47149 1.47987 1.48225 1.49449 1.50017 1.51027 1.51863 1.53674 1.55147 1.55672 1.56798 1.57131 1.57640 1.58419 1.59985 1.61213 1.61550 1.62523 1.62894 1.65245 1.66055 1.66695 1.67152 1.68231 1.69763 1.70945 1.72085 1.72789 1.73117 1.75894 1.76394 1.77751 1.78433 1.78872 1.79980 1.81452 1.81709 1.83313 1.83513 1.85692 1.86597 2.02739 2.04073 2.04565 2.04893 2.05555 2.05751 2.10095 2.19326 2.22902 2.24266 2.25440 2.26501 2.28177 2.29234 2.30320 2.33075 2.33522 2.34439 2.35201 2.36027 2.39120 2.40382 2.41479 2.42125 2.44904 2.47068 2.48650 2.53082 2.54009 2.55909 2.56975 2.57718 2.58559 2.59012 2.66966 2.68021 2.68492 2.69710 2.70527 2.72121 2.72481 2.73629 2.74758 2.75312 2.77148 2.77273 2.77997 2.80568 2.81115 2.82066 2.83511 2.85436 2.85465 2.87932 2.88456 2.92101 3.07010 3.07132 3.07741 3.08078 3.09201 3.09359 3.09701 3.10476 3.10708 3.10846 3.11484 3.11897 3.12565 3.13653 3.13935 3.14329 3.15091 3.15772 3.16274 3.16603 3.17210 3.17621 3.17883 3.18465 3.18877 3.19311 3.20834 3.22032 3.29948 3.30359 3.31451 3.31685 3.32142 3.32811 3.33070 3.34812 3.35378 3.36059 3.36614 3.36884 3.37178 3.39316 3.67836 3.68784 3.69854 3.70624 3.71429 3.72249 3.72893 3.74225 3.75150 3.75270 3.75746 3.77583 3.78193 3.82269 3.90410 3.91126 3.91877 3.92424 3.92747 3.93126 3.93825 3.94112 3.94709 3.95112 3.95436 3.96301 3.97176 4.00331 4.99963 5.01325 5.02126 5.02461 5.03079 5.04020 5.04362 5.04512 5.04833 5.05443 5.06042 5.08911 5.09636 5.23287 5.36372 5.37822 5.39034 5.40762 5.42116 5.43377 5.45549 5.46166 5.46623 5.47684 5.50068 5.50375 5.51690 5.56935 5.65331 5.65516 5.66664 5.67310 5.67533 5.68587 5.69328 5.70035 5.72158 5.72784 5.75257 5.76053 5.78998 5.81737 49.87273 49.90241 49.90930 49.91120 49.92009 49.92358 49.92769 49.93241 49.93931 49.94418 49.95212 49.95455 49.97111 49.98934 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 -0.752297 0.349478 0.378239 -0.739030 0.320079 -0.768649 0.347768 0.409070 0.409492 -0.766400 0.416120 -0.746839 0.390302 -0.740914 0.381101 0.371377 -0.837491 0.420532 0.410316 -0.731484 0.388449 0.363108 -0.836235 0.415157 0.417065 -0.736734 0.438655 0.304134 -0.793366 0.355958 0.439003 -0.748534 0.400084 0.360203 -0.763416 0.383543 0.359424 -0.782290 0.369803 0.413041 0.385839 0.346339 -0.00000 6.4318 0.0155 0.3526 6.4415 -102.8754 -80.0920 -104.1284 23.9185 -0.2061 7.9470 -7.1768 15.6066 -8.4298 23.9185 -0.2061 7.9470 -8.4347 74.2765 22.7427 13.5973 -88.7984 -59.2197 101.5443 -16.6344 9.7559 -13.2544 -3923.8114 -1401.3370 -1202.8869 302.5000 -38.3872 357.8217 110.6162 66.8746 31.9188 -834.8520 -841.4781 -423.7921 37.4633 -73.1318 -83.6586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF407 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7436881 RMSD=9.635e-10 Dipole=2.052393,0.7869833,1.2612855 Quadrupole=-12.2590534,17.7254024,-5.466349,4.004904,-4.4855367,13.0006141 PG=C01 [X(H28O14)] 0 -1.4251113349 -2.9427777951 -1.3908914537 0 1.6291419999 4.011468284 0.4890268165 0 1.7157173627 1.8817374248 -0.7266293395 0 -2.8791637881 -1.8750795528 -3.4778081873 0 -3.5788766106 -2.4908928567 -3.7277020169 0 1.395635808 -0.5495934975 2.9887614661 0 1.4735622724 -0.7112397111 3.936968611 0 -2.3446926882 -2.3529383448 -2.8062478689 0 1.9986082816 0.2095352393 2.7870749792 0 1.4347399933 3.0801860396 0.6504480067 0 0.463825846 3.0233137484 0.8059716395 0 1.9075758675 1.1733380371 -1.374384527 0 1.2875061671 0.4483330949 -1.1464325176 0 2.4288956055 -2.0899205841 0.8600401382 0 3.1026801757 -1.4587471847 0.5375235543 0 2.104211203 -1.6858596539 1.6893584568 0 -1.0015516172 -0.0728561749 1.6946256499 0 -0.2028398162 -0.2057438012 2.249010755 0 -1.0943634908 0.8922331987 1.5559292232 0 3.065934309 1.4452046209 2.2019239302 0 2.494307989 2.0805683534 1.7228628641 0 3.5387528142 0.9721979962 1.4887952483 0 0.3176652883 -1.0080859301 -0.5960345949 0 -0.2116196246 -0.6349107422 0.1435901914 0 1.0647295039 -1.4595313633 -0.1392904924 0 -1.6337154413 1.7867183771 -1.6135475906 0 -2.3573075387 1.1128861886 -1.5933192164 0 -0.8225194379 1.2845315549 -1.7662624074 0 -1.2222008215 2.5809147311 0.9330345694 0 -1.8855837768 3.2075282832 1.24705459 0 -1.4586678894 2.3600750424 -0.003676965 0 -3.0060117127 -1.7012479789 0.6258480193 0 -2.3121386262 -1.1713760435 1.0667665592 0 -2.5142178241 -2.2844322264 0.0169757491 0 4.0229345702 0.0329027148 -0.0436887009 0 3.3613300193 0.4617137748 -0.6376965852 0 4.8736994529 0.0834794554 -0.495838529 0 -3.6804947836 -0.0169856137 -1.529259334 0 -3.5100153619 -0.557314769 -0.7281239084 0 -0.7202605946 -2.2902199373 -1.1574199998 0 -3.4866381537 -0.6296701796 -2.2694042473 0 -1.0014587182 -3.8096876238 -1.3816268725 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:-1.4251,-2.9428,-1.3909;1.6291,4.0115,.489;1.7157,1.8817,-.7266;-2.8792,-1.8751,-3.4778;-3.5789,-2.4909,-3.7277;1.3956,-.5496,2.9888;1.4736,-.7112,3.937;-2.3447,-2.3529,-2.8062;1.9986,.2095,2.7871;1.4347,3.0802,.6504;.4638,3.0233,.806;1.9076,1.1733,-1.3744;1.2875,.4483,-1.1464;2.4289,-2.0899,.86;3.1027,-1.4587,.5375;2.1042,-1.6859,1.6894;-1.0016,-.0729,1.6946;-.2028,-.2057,2.249;-1.0944,.8922,1.5559;3.0659,1.4452,2.2019;2.4943,2.0806,1.7229;3.5388,.9722,1.4888;.3177,-1.0081,-.596;-.2116,-.6349,.1436;1.0647,-1.4595,-.1393;-1.6337,1.7867,-1.6135;-2.3573,1.1129,-1.5933;-.8225,1.2845,-1.7663;-1.2222,2.5809,.933;-1.8856,3.2075,1.2471;-1.4587,2.3601,-.0037;-3.006,-1.7012,.6258;-2.3121,-1.1714,1.0668;-2.5142,-2.2844,.017;4.0229,.0329,-.0437;3.3613,.4617,-.6377;4.8737,.0835,-.4958;-3.6805,-.017,-1.5293;-3.51,-.5573,-.7281;-.7203,-2.2902,-1.1574;-3.4866,-.6297,-2.2694;-1.0015,-3.8097,-1.3816; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF407/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 CONF407 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 1276.8496189170 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) -0.0449760882 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.824583 0.000000 5.794998 2.453787 0.000000 2.758527 8.409046 6.541834 0.000000 3.209920 9.337289 7.493935 0.965024 0.000000 5.732827 5.206389 4.451736 7.864308 8.580519 0.000000 6.462829 5.849485 5.341471 8.676385 9.351015 0.965038 0.000000 1.787953 8.194868 6.224486 0.982345 1.546389 7.129112 7.921188 0.000000 6.254146 4.457827 3.901590 8.208961 8.991272 0.990217 1.563891 7.530989 0.000000 6.972941 0.964954 1.847043 7.759312 8.679946 4.317932 5.017732 7.466706 3.622673 0.000000 6.632386 1.560405 2.284578 7.315778 8.203908 4.289348 4.976907 7.059745 3.767981 0.984935 0.000000 5.296177 3.406583 0.978890 6.052282 7.004702 4.718858 5.652475 5.706719 4.272581 2.821275 3.203245 0.000000 4.349447 3.935400 1.553785 5.309868 6.243691 4.255277 5.217297 4.878010 4.004394 3.190158 3.334795 0.980857 0.000000 4.543944 6.164755 4.335921 6.858468 7.569774 2.823418 3.504413 6.024781 3.030859 5.268992 5.478101 3.989146 3.430952 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7.520197 7.191611 3.194717 3.609618 3.366863 5.636781 5.110271 5.111852 6.800455 7.545393 6.338277 3.534644 3.830561 2.563383 6.465300 6.150791 7.103440 4.645817 4.159069 1.561449 4.132406 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:-2.7494,-2.2389,-.1103;2.8631,3.1409,-.9939;1.7093,1.098,-1.7124;-4.5598,-.7664,-1.5812;-5.4525,-1.0863,-1.402;2.3362,-.9404,2.1953;2.7758,-1.0936,3.0407;-3.9646,-1.3896,-1.1097;2.9909,-.464,1.6254;2.4762,2.3524,-.5944;1.7179,2.6629,-.048;1.3522,.3515,-2.2353;.7059,-.0863,-1.6414;1.7501,-2.811,.1633;2.3687,-2.4829,-.5193;1.9808,-2.2931,.9602;-.0935,.3537,1.9294;.7797,-.05,2.1231;.0748,1.2805,1.6612;4.0128,.2729,.4332;3.5233,1.0613,.119;3.9358,-.3607,-.3074;-.3207,-1.0652,-.4784;-.3108,-.5027,.3279;.3639,-1.7483,-.2905;-1.5143,2.2244,-1.1174;-2.324,1.8668,-.6763;-1.0663,1.4538,-1.4904;.227,2.8791,.8382;.0146,3.7149,1.2713;-.4617,2.7359,.1401;-2.7659,-.4463,2.102;-1.8197,-.1989,2.112;-2.8153,-1.1864,1.4675;3.3513,-1.4538,-1.6962;2.6692,-.827,-2.0372;3.8741,-1.7338,-2.4571;-3.7598,1.3086,.1351;-3.4299,.7656,.8829;-1.8481,-1.8873,-.3132;-4.1262,.6478,-.4892;-2.6684,-3.2005,-.1113; 0.4295266 0.2288065 0.2067964 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= 9.41D-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= 871 869 869 869 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75455191044 -1070.78112288189 -0.026570971443 -1070.78123328168 -0.000110399790 -1070.78125353537 -0.000020253694 -1070.78126408098 -0.000010545604 -1070.78126416645 -0.000000085471 -1070.78126418356 -0.000000017113 -1070.78126418416 -0.000000000602 -1070.78126418 8 1.066980803562e+03 -5.084572312467e+03 1.669991822967e+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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0.22732 0.23189 0.23613 0.23933 0.24411 0.24896 0.25355 0.25512 0.25826 0.26372 0.26550 0.26906 0.27055 0.27316 0.27504 0.28028 0.28184 0.28521 0.28983 0.29248 0.29532 0.29767 0.29904 0.30295 0.30950 0.31320 0.31372 0.33619 0.34759 0.35460 0.37241 0.38921 0.39837 0.40266 0.42105 0.42938 0.43857 0.44192 0.45250 0.45830 0.46179 0.47113 0.47627 0.48598 0.49278 0.50293 0.50418 0.51172 0.51370 0.52120 0.52558 0.53203 0.53779 0.53905 0.54750 0.55026 0.55514 0.55835 0.56062 0.56841 0.57686 0.58425 0.58602 0.58915 0.59242 0.60159 0.60314 0.61443 0.61930 0.62791 0.63213 0.64204 0.65080 0.66101 0.66464 0.67030 0.67971 0.68172 0.68826 0.69313 0.69813 0.71105 0.71499 0.71733 0.72401 0.72639 0.74183 0.75491 0.75713 0.77191 0.77827 0.78228 0.78908 0.79207 0.79713 0.80846 0.81438 0.82657 0.83050 0.83677 0.84164 0.84710 0.85459 0.85809 0.86166 0.86772 0.86905 0.87343 0.87830 0.88241 0.89291 0.89465 0.90184 0.90606 0.91300 0.91543 0.91918 0.92233 0.92704 0.93089 0.93245 0.94040 0.94609 0.95098 0.95419 0.96268 0.96370 0.97164 0.97290 0.98255 0.98416 0.98730 0.99470 0.99895 1.00998 1.01389 1.01813 1.02319 1.02764 1.03207 1.03930 1.03980 1.04480 1.04666 1.05404 1.06086 1.06258 1.06512 1.07486 1.07676 1.08300 1.08939 1.09488 1.09820 1.10589 1.11307 1.11464 1.11884 1.12329 1.12669 1.13074 1.13490 1.14499 1.14912 1.15527 1.16131 1.16348 1.17457 1.17713 1.18224 1.19172 1.19942 1.21440 1.21663 1.22525 1.22739 1.23079 1.24078 1.24566 1.24857 1.25706 1.26286 1.26857 1.27732 1.28261 1.28963 1.29376 1.30053 1.31150 1.31340 1.32660 1.33128 1.33604 1.35307 1.36548 1.37216 1.38111 1.38676 1.39004 1.39668 1.40610 1.41239 1.42215 1.42559 1.42986 1.44668 1.45561 1.46377 1.46808 1.47646 1.48996 1.49541 1.50196 1.50569 1.51146 1.52334 1.52964 1.53622 1.54497 1.54877 1.55263 1.55781 1.56280 1.57508 1.57780 1.58113 1.59181 1.59927 1.60708 1.61831 1.63011 1.63603 1.65482 1.67171 1.68310 1.69458 1.71290 1.72242 1.73471 1.74803 1.75861 1.76882 1.77731 1.81341 1.82156 1.82949 1.85000 1.85533 1.87325 1.88493 1.89337 1.92409 1.95507 1.95902 1.97604 1.99869 2.04701 2.06573 2.08750 2.09164 2.11435 2.14074 2.14589 2.15928 2.16215 2.18386 2.19855 2.22489 2.23227 2.24434 2.25897 2.26607 2.27873 2.28970 2.29351 2.29988 2.32187 2.32807 2.33237 2.35501 2.39428 2.40293 2.69981 2.72439 2.72621 2.73845 2.74315 2.74601 2.75529 2.76418 2.77211 2.78243 2.78790 2.80545 2.81406 2.83392 2.84280 2.86182 2.86496 2.87325 2.89102 2.90417 2.92622 2.93847 2.93998 2.99717 3.01373 3.02634 3.04279 3.08859 3.11802 3.12146 3.15112 3.15448 3.15802 3.17117 3.18151 3.18939 3.19639 3.20155 3.21877 3.22322 3.22905 3.23429 3.24926 3.26839 3.27956 3.28539 3.29133 3.30284 3.30767 3.31564 3.33293 3.33626 3.34605 3.34855 3.35910 3.36364 3.37784 3.38705 3.39696 3.40202 3.40881 3.41576 3.42012 3.43001 3.43511 3.44003 3.44056 3.44884 3.46016 3.46760 3.47147 3.47681 3.48144 3.48661 3.49354 3.49821 3.50245 3.50954 3.51687 3.52520 3.53198 3.53626 3.53845 3.54736 3.55447 3.55746 3.56831 3.57265 3.57707 3.59129 3.60052 3.60954 3.61778 3.63402 3.64724 3.66066 3.68141 3.77906 3.79611 3.81769 3.83047 3.83402 3.85986 3.88610 3.90732 3.91923 3.93962 3.95455 3.96737 3.97427 3.97993 4.01717 4.02342 4.05001 4.05337 4.05784 4.05908 4.07506 4.09310 4.11581 4.12427 4.15025 4.15470 4.15850 4.16009 4.16773 4.17553 4.18830 4.19608 4.20794 4.21681 4.21985 4.23141 4.23349 4.24164 4.26894 4.27514 4.28411 4.29998 4.30791 4.33835 4.34058 4.35020 4.35514 4.36168 4.36979 4.37775 4.38643 4.39762 4.40581 4.42136 4.44258 4.45810 4.48199 4.63805 4.64519 4.64840 4.65411 4.66265 4.66857 4.71123 4.73091 4.75980 4.76223 4.77062 4.77529 4.79787 4.81810 4.84218 4.84639 4.86380 4.87012 4.87298 4.88528 4.89072 4.90344 4.91135 4.91290 4.91941 4.92459 4.95220 4.96822 5.02602 5.03346 5.04274 5.04325 5.04811 5.05537 5.06077 5.06410 5.11397 5.13028 5.15378 5.17774 5.18058 5.18524 5.19464 5.19834 5.20591 5.21077 5.21227 5.22468 5.22655 5.23246 5.24707 5.26189 5.26549 5.27214 5.27329 5.28485 5.28986 5.29905 5.30303 5.30950 5.31477 5.32239 5.32879 5.33061 5.34256 5.34728 5.35460 5.36236 5.37850 5.38243 5.38535 5.39193 5.39742 5.39881 5.40186 5.41238 5.41475 5.42148 5.43213 5.43598 5.44229 5.44902 5.45222 5.45628 5.46385 5.47229 5.47802 5.48894 5.49203 5.49770 5.50996 5.52338 5.54036 5.55098 5.55761 5.56301 5.57068 5.57742 5.57884 5.58213 5.58648 5.59237 5.59736 5.59938 5.60190 5.60491 5.60753 5.61082 5.61909 5.62514 5.63227 5.64650 5.65266 5.67189 5.68849 5.68891 5.69686 5.70278 5.71089 5.74089 5.74756 5.75187 5.76403 5.76768 5.77166 5.79232 5.79852 5.81455 5.83224 5.84879 5.87600 5.89458 5.90712 5.92282 5.93236 5.93691 5.95368 5.97053 5.98813 6.03981 6.94013 6.94453 6.95687 6.95937 6.96667 6.97524 6.98003 6.98894 7.00311 7.00411 7.01010 7.01510 7.01894 7.02344 7.03086 7.03713 7.04235 7.05625 7.06928 7.08040 7.08223 7.09340 7.10363 7.12300 7.13168 7.14467 7.15638 7.19196 14.35713 14.36377 14.37215 14.37734 14.37949 14.38089 14.38377 14.38473 14.38621 14.39259 14.39457 14.39620 14.39799 14.40393 14.40580 14.40761 14.41089 14.41358 14.42108 14.42568 14.42852 14.43225 14.43398 14.43756 14.45120 14.45142 14.45273 14.46170 14.46771 14.47110 14.47316 14.48171 14.48303 14.49497 14.50191 14.51062 14.51414 14.51588 14.52082 14.52816 14.54267 14.61989 14.66765 14.67311 14.67424 14.67813 14.68198 14.68439 14.68746 14.69395 14.69661 14.70953 14.71488 14.73282 14.75019 14.77233 15.05042 15.05910 15.06331 15.06378 15.06654 15.06959 15.07372 15.07783 15.08265 15.08413 15.08503 15.08720 15.09094 15.09609 50.00555 50.02167 50.03153 50.03639 50.03986 50.04265 50.05060 50.06090 50.06820 50.07945 50.08723 50.10556 50.11533 50.14286 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 -0.769113 0.304507 0.409408 -0.788237 0.292941 -0.780643 0.309354 0.474139 0.482517 -0.763835 0.460929 -0.848669 0.441743 -0.823354 0.393693 0.399997 -0.870981 0.443518 0.412287 -0.830233 0.433943 0.386586 -0.945486 0.494076 0.470200 -0.818954 0.512800 0.308353 -0.815922 0.312525 0.512962 -0.804084 0.414230 0.383667 -0.735619 0.434877 0.319875 -0.851231 0.415305 0.498426 0.423071 0.300433 -0.00000 6.2393 0.1030 0.3391 6.2493 -101.5848 -79.2166 -102.6429 22.9183 -0.1752 7.7030 -7.1033 15.2648 -8.1615 22.9183 -0.1752 7.7030 -7.9117 72.6922 22.0783 13.1732 -85.1732 -57.4585 98.3498 -15.9069 9.5293 -12.4665 -3888.3051 -1387.3779 -1187.2091 288.6761 -34.9104 346.2399 107.5601 64.1124 29.5793 -829.2495 -829.7387 -421.8772 36.1891 -73.0946 -83.6387 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF407 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7812642 RMSD=6.917e-09 Dipole=1.9786402,0.7957496,1.2234602 Quadrupole=-11.8340317,17.1390536,-5.3050219,3.6832552,-4.3537604,12.5066584 PG=C01 [X(H28O14)] 0 -1.4251113349 -2.9427777951 -1.3908914537 0 1.6291419999 4.011468284 0.4890268165 0 1.7157173627 1.8817374248 -0.7266293395 0 -2.8791637881 -1.8750795528 -3.4778081873 0 -3.5788766106 -2.4908928567 -3.7277020169 0 1.395635808 -0.5495934975 2.9887614661 0 1.4735622724 -0.7112397111 3.936968611 0 -2.3446926882 -2.3529383448 -2.8062478689 0 1.9986082816 0.2095352393 2.7870749792 0 1.4347399933 3.0801860396 0.6504480067 0 0.463825846 3.0233137484 0.8059716395 0 1.9075758675 1.1733380371 -1.374384527 0 1.2875061671 0.4483330949 -1.1464325176 0 2.4288956055 -2.0899205841 0.8600401382 0 3.1026801757 -1.4587471847 0.5375235543 0 2.104211203 -1.6858596539 1.6893584568 0 -1.0015516172 -0.0728561749 1.6946256499 0 -0.2028398162 -0.2057438012 2.249010755 0 -1.0943634908 0.8922331987 1.5559292232 0 3.065934309 1.4452046209 2.2019239302 0 2.494307989 2.0805683534 1.7228628641 0 3.5387528142 0.9721979962 1.4887952483 0 0.3176652883 -1.0080859301 -0.5960345949 0 -0.2116196246 -0.6349107422 0.1435901914 0 1.0647295039 -1.4595313633 -0.1392904924 0 -1.6337154413 1.7867183771 -1.6135475906 0 -2.3573075387 1.1128861886 -1.5933192164 0 -0.8225194379 1.2845315549 -1.7662624074 0 -1.2222008215 2.5809147311 0.9330345694 0 -1.8855837768 3.2075282832 1.24705459 0 -1.4586678894 2.3600750424 -0.003676965 0 -3.0060117127 -1.7012479789 0.6258480193 0 -2.3121386262 -1.1713760435 1.0667665592 0 -2.5142178241 -2.2844322264 0.0169757491 0 4.0229345702 0.0329027148 -0.0436887009 0 3.3613300193 0.4617137748 -0.6376965852 0 4.8736994529 0.0834794554 -0.495838529 0 -3.6804947836 -0.0169856137 -1.529259334 0 -3.5100153619 -0.557314769 -0.7281239084 0 -0.7202605946 -2.2902199373 -1.1574199998 0 -3.4866381537 -0.6296701796 -2.2694042473 0 -1.0014587182 -3.8096876238 -1.3816268725