Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF81 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2131,.5968,-.3337;3.5551,-2.5248,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1335,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9795,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2625,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0713;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520730/Gau-1742297.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520730/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/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 CONF81 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 7 8 10 10 11 12 12 13 14 14 15 16 17 17 17 20 20 20 22 23 23 24 25 26 26 28 29 29 32 32 32 35 35 38 38 31 39 40 42 10 12 29 5 8 9 7 9 19 42 35 10 11 37 14 13 18 35 15 16 20 26 18 19 34 21 22 36 23 24 25 38 29 27 28 38 30 31 33 34 40 36 37 39 41 1.7201 1.7901 0.9866 0.9794 0.9621 0.9771 1.821 0.9622 0.9818 1.7643 0.9812 0.9838 1.8785 1.7912 1.8007 1.7546 0.9927 1.9056 1.684 0.9693 1.8168 1.973 0.9762 0.981 1.8236 1.7793 0.98 0.9749 1.7386 0.9622 0.9926 1.7698 1.6706 0.9746 0.9773 1.8721 1.824 0.9632 0.9777 1.8084 0.963 0.9882 0.962 0.987 1.74 0.9807 0.9736 0.9781 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 31 31 31 39 39 40 5 5 8 7 7 7 9 9 19 2 2 2 8 8 11 3 3 13 12 11 11 15 18 18 19 6 15 15 15 21 21 22 22 22 24 16 16 27 3 3 3 25 25 30 33 33 34 7 7 7 13 13 36 10 24 24 24 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 38 38 38 39 40 39 40 42 40 42 42 8 9 9 9 19 42 19 42 42 8 11 37 11 37 37 13 18 18 35 15 16 16 19 34 34 17 21 22 36 22 36 36 24 25 25 27 28 28 25 30 31 30 31 31 34 40 40 13 36 37 36 37 37 35 28 39 41 39 41 41 38 32 93.8511 96.1883 104.1742 145.1759 105.2802 104.3904 104.4126 103.7122 95.9397 104.4526 98.2153 100.9184 125.0319 134.0705 87.5947 119.9508 106.2435 125.6056 106.2713 100.1594 94.6138 103.193 98.5712 98.0242 161.594 100.7536 100.8231 103.7818 102.2412 105.2584 98.317 161.4398 117.7152 117.8216 89.2858 106.0919 112.9598 112.4161 101.602 98.8888 103.2183 98.214 106.4974 103.9228 127.7467 110.9434 100.2892 112.3321 95.3777 105.1204 104.583 106.3652 93.6348 84.4468 109.6688 93.6469 108.1577 146.2323 104.2158 157.5485 114.6385 98.1878 119.882 97.2338 115.8329 105.6446 163.5732 164.8236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 1 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 1 3 7 8 9 11 15 16 18 22 24 25 28 31 34 36 42 3 7 8 9 11 15 16 18 22 24 25 28 31 34 36 42 29 35 10 6 14 20 26 17 23 38 29 38 29 32 35 6 29 35 10 6 14 20 26 17 23 38 29 38 29 32 35 6 2 8 1 14 1 1 3 1 3 2 2 6 2 1 1 3 2 8 1 14 1 1 3 1 3 2 2 6 2 1 1 3 -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 -2 172.4736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4674 170.5257 172.1229 172.7402 172.4517 173.5747 171.5536 176.1962 171.4613 169.7548 172.3733 179.4948 172.2129 182.7869 169.5854 183.6015 176.7223 182.2625 173.1677 182.1505 186.5012 177.2113 188.6378 177.6252 191.6159 170.7717 180.5492 180.8072 182.0858 186.263 183.6505 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 31 31 31 39 39 39 40 40 40 39 39 39 40 40 40 42 42 42 31 40 42 31 39 42 5 5 5 8 8 8 5 5 5 9 9 9 9 9 9 19 19 19 42 42 42 2 2 8 8 37 37 3 3 13 13 13 13 13 18 18 18 7 9 42 2 8 11 3 18 12 12 12 11 11 11 16 16 16 11 11 15 15 18 34 18 18 19 19 15 15 21 21 36 36 15 15 15 21 21 21 22 22 22 22 22 22 24 24 24 22 22 22 25 25 25 16 16 16 27 27 27 33 34 7 13 36 24 28 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 32 32 35 35 35 38 38 38 6 6 6 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 39 39 39 40 40 40 6 6 6 6 6 6 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 29 29 29 29 29 29 19 19 19 37 37 37 13 13 35 35 35 20 20 20 20 20 20 26 26 26 26 19 19 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 40 40 37 37 37 39 39 39 7 9 19 7 9 19 7 9 19 3 25 30 3 25 30 3 25 30 38 38 38 32 32 32 7 19 42 7 19 42 2 11 37 2 11 37 13 36 37 13 36 37 13 36 37 15 16 15 16 15 16 19 34 19 34 25 30 31 25 30 31 17 17 17 35 35 35 35 35 7 36 37 21 22 36 21 22 36 27 28 27 28 6 6 33 40 33 40 24 25 24 25 24 25 7 13 37 7 13 37 7 13 37 3 30 31 3 30 31 28 39 41 28 39 41 24 39 41 24 39 41 1 1 10 10 10 1 1 1 23.8664 147.3172 -73.623 -73.3787 50.0721 -170.868 121.9292 -114.62 24.4398 140.4481 10.6207 -104.1543 -72.9422 157.2305 42.4555 33.7192 -96.1082 149.1168 -68.9303 -175.5467 36.9012 56.9278 162.8405 -49.458 113.828 -139.4102 -1.3324 8.2637 115.0255 -106.8967 96.5192 -25.2784 -122.0215 -159.3215 78.881 -17.8622 147.164 -105.18 0.8813 18.635 126.2911 -127.6477 -71.1048 36.5512 142.6124 110.9994 -143.3334 -118.3642 -12.6971 -17.7231 87.9441 -78.909 21.031 25.0188 124.9588 32.041 178.8213 -70.8059 131.2105 -82.0092 28.3635 -46.9636 -161.1163 53.7255 -153.6548 67.5674 -39.8923 17.166 -83.649 58.893 -50.0124 147.149 -92.8313 134.9447 21.5625 164.9154 32.6914 -80.6907 -23.4314 -129.8203 79.2267 -27.1622 31.2675 -76.423 -177.7664 -71.1861 -73.4833 33.097 -17.2797 -122.3948 -153.7439 101.141 82.683 -22.4321 68.764 160.9258 -28.7603 -172.2473 -80.0855 90.2284 -50.5306 41.6312 -148.0549 -13.3456 -162.1892 90.4034 -115.6156 95.5409 -11.8666 2.7065 -96.8899 151.1792 102.4682 2.8717 -109.0592 15.6917 116.8795 -132.5746 -85.7402 15.4476 125.9935 123.5104 17.1548 -53.4367 -138.8983 57.9134 64.146 -52.1384 -171.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1298.8055930800 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= 1.42D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00161 0.00347 0.00392 0.00424 0.00463 0.00490 0.00543 0.00579 0.00602 0.00632 0.00717 0.00791 0.00867 0.00905 0.00939 0.01120 0.01295 0.01325 0.01468 0.01544 0.01775 0.01838 0.02087 0.02240 0.02440 0.02653 0.02718 0.02871 0.02956 0.03103 0.03255 0.03337 0.03506 0.03596 0.03702 0.03768 0.03933 0.04058 0.04239 0.04328 0.04411 0.04518 0.04656 0.04745 0.04821 0.04916 0.05031 0.05154 0.05188 0.05265 0.05325 0.05487 0.05533 0.05678 0.05792 0.05864 0.05963 0.06029 0.06099 0.06118 0.06172 0.06297 0.06344 0.06468 0.06571 0.06637 0.06666 0.06780 0.06881 0.06963 0.07076 0.07296 0.07417 0.07583 0.07787 0.07885 0.08025 0.08620 0.08749 0.08933 0.09384 0.09505 0.09744 0.10206 0.11098 0.11339 0.11432 0.11727 0.12556 0.13373 0.15593 0.37870 0.39098 0.41021 0.41635 0.43343 0.44985 0.45600 0.47375 0.47658 0.48043 0.48504 0.48595 0.49005 0.49557 0.50090 0.50535 0.50721 0.51013 0.51157 0.51570 0.51942 0.54865 0.54885 0.54990 0.55020 0.55078 0.55315 0.57666 -2.21017625e-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 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 3.33684 3.42589 1.85607 1.84704 1.82350 1.85170 3.45493 1.82396 1.85786 3.38102 1.85937 1.86035 3.58111 3.48092 3.42850 3.37552 1.87172 3.56280 3.29749 1.84354 3.48303 3.54580 1.84904 1.85927 3.47154 3.38665 1.85549 1.84802 3.35033 1.82358 1.87252 3.37831 3.25026 1.84893 1.85163 3.49982 3.46583 1.84748 1.84686 3.52830 1.82470 1.86574 1.82337 1.86488 3.42431 1.85630 1.84630 1.85290 1.82398 1.64677 1.72999 1.81321 2.50828 1.82234 1.82830 1.83477 1.92121 1.64532 1.82495 1.66976 1.88057 1.84254 2.56362 1.36873 2.10923 1.85602 2.19183 1.89654 1.73516 1.59939 1.81006 1.71389 1.69889 2.93051 1.77792 1.79728 1.81087 1.78160 1.88737 1.74148 2.87104 2.13136 2.00659 1.47039 1.85658 2.05365 1.92208 1.87766 1.78315 1.80461 1.70894 1.91608 1.81142 2.11305 1.99808 1.76093 2.00586 1.65512 1.84408 1.83680 1.98990 1.58332 1.47065 1.86724 1.61264 1.92049 2.52358 1.82666 2.77333 1.84683 1.73762 2.13821 1.65075 2.12750 1.85162 2.78779 2.83743 3.02805 3.04192 2.95543 2.96836 2.97982 2.99253 3.04419 2.97454 3.07472 3.05166 3.00649 2.90248 3.04725 2.97251 3.10875 2.99411 3.21613 3.11039 3.21616 3.02891 3.19712 3.22445 3.09393 3.32646 3.09450 3.34617 2.97469 3.15233 3.16628 3.14062 3.22942 3.08635 0.26991 -3.10148 -1.34957 -1.41724 1.49455 -3.03672 2.05110 -1.32029 0.43162 2.42116 0.28929 -1.76439 -1.30411 2.84720 0.79351 0.57752 -1.55435 2.67515 -1.25396 3.07694 0.58827 0.97987 2.90669 -0.88901 2.27136 -2.28749 -0.48682 0.41597 2.14030 -2.34221 1.38482 -0.80543 -2.43749 -2.97403 1.11891 -0.51316 2.26480 -2.10547 -0.26229 0.39334 2.30626 -2.13374 -1.00390 0.90901 2.75220 1.80566 -2.62430 -2.13314 -0.27992 -0.41082 1.44241 -1.31893 0.45116 0.49991 2.27001 0.45479 3.01500 -1.30421 2.17379 -1.54919 0.41479 -0.55894 -2.42391 1.30856 -2.58292 1.26952 -0.63679 0.26520 -1.48600 0.98691 -0.86338 2.48886 -1.62980 2.31929 0.42886 2.82436 0.49027 -1.40016 -0.61767 -2.48464 1.20652 -0.66045 0.22771 -1.71129 2.99707 -1.30533 -1.45476 0.52602 -0.15528 -2.03610 -2.60395 1.79841 1.44071 -0.44011 1.11893 2.68438 -0.55400 -3.02232 -1.45686 1.58793 -0.86901 0.69645 -2.54194 -0.08938 -2.68094 1.71215 -1.99706 1.69456 -0.19554 -0.07135 -1.75036 2.53854 1.75250 0.07348 -1.92079 0.42538 2.17058 -2.18784 -1.32633 0.41887 2.34363 2.23341 0.36485 -0.82197 -2.27870 1.06736 1.05074 -0.81507 -2.99824 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 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0.00021 -0.00058 -0.00062 0.00063 0.00014 0.00066 0.00018 -0.00012 -0.00016 -0.00031 -0.00034 -0.00007 -0.00011 0.00018 0.00002 0.00015 0.00022 0.00005 0.00019 0.00008 -0.00008 0.00006 -0.00019 0.00013 0.00015 -0.00019 0.00014 0.00015 -0.00008 -0.00000 -0.00013 -0.00013 -0.00004 -0.00017 0.00013 0.00012 -0.00000 0.00004 0.00004 -0.00009 -0.00070 -0.00062 -0.00038 -0.00018 -0.00044 -0.00022 -0.00037 -0.00022 0.00024 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00008 0.00000 -0.00009 0.00005 0.00004 0.00004 -0.00004 0.00033 0.00067 0.00017 -0.00007 -0.00009 0.00021 0.00000 0.00003 -0.00030 0.00000 -0.00005 -0.00024 -0.00004 -0.00002 -0.00003 0.00037 -0.00001 -0.00003 0.00024 0.00019 -0.00000 -0.00004 -0.00008 0.00013 -0.00004 -0.00006 -0.00011 0.00001 -0.00004 0.00000 -0.00004 0.00048 0.00003 0.00001 -0.00003 -0.00001 -0.00009 -0.00007 0.00009 -0.00001 0.00005 0.00003 -0.00007 0.00008 -0.00014 -0.00009 0.00002 -0.00003 0.00004 0.00011 -0.00002 0.00022 -0.00015 0.00006 -0.00008 -0.00014 0.00003 -0.00001 0.00020 -0.00007 0.00009 -0.00000 0.00003 0.00001 0.00004 0.00008 0.00000 -0.00001 0.00006 -0.00004 -0.00017 0.00001 0.00008 0.00005 0.00008 -0.00017 -0.00002 -0.00004 0.00015 0.00012 0.00004 0.00005 -0.00006 0.00005 -0.00008 -0.00010 -0.00008 0.00009 -0.00029 0.00008 0.00003 0.00001 -0.00007 0.00011 -0.00005 -0.00001 -0.00015 0.00016 0.00005 -0.00008 0.00003 0.00003 0.00005 -0.00006 -0.00002 0.00001 0.00043 -0.00019 -0.00010 0.00002 0.00011 -0.00008 0.00014 0.00009 0.00001 0.00024 0.00041 0.00029 -0.00015 -0.00034 0.00029 -0.00029 -0.00008 0.00010 0.00014 -0.00021 -0.00001 -0.00020 -0.00005 0.00022 0.00018 0.00015 0.00006 -0.00010 -0.00006 -0.00016 0.00011 0.00001 0.00006 0.00025 0.00015 0.00020 0.00001 -0.00009 -0.00004 -0.00005 -0.00011 -0.00006 -0.00017 -0.00023 -0.00018 -0.00011 -0.00017 -0.00012 0.00008 0.00035 0.00015 0.00019 -0.00010 0.00011 -0.00037 -0.00036 -0.00003 -0.00022 -0.00021 0.00012 -0.00027 -0.00008 -0.00010 -0.00015 0.00004 0.00001 -0.00001 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0.00011 -0.00020 -0.00031 -0.00010 -0.00001 0.00010 -0.00005 -0.00012 0.00016 0.00037 0.00001 0.00032 0.00053 0.00016 -0.00012 0.00009 -0.00028 -0.00018 -0.00030 -0.00013 -0.00016 -0.00028 -0.00011 -0.00023 -0.00034 -0.00017 0.00051 0.00089 0.00038 0.00056 0.00021 0.00073 -0.00011 0.00006 0.00010 -0.00008 0.00009 0.00013 -0.00099 -0.00110 -0.00104 -0.00013 -0.00025 -0.00018 -0.00031 -0.00025 -0.00029 -0.00017 -0.00012 -0.00015 -0.00017 -0.00011 -0.00015 -0.00013 -0.00014 0.00039 0.00039 -0.00000 -0.00001 0.00003 0.00015 0.00002 0.00014 0.00021 0.00001 -0.00004 0.00030 0.00010 0.00005 0.00100 0.00067 0.00077 0.00069 0.00054 0.00052 0.00002 -0.00005 0.00004 0.00012 0.00003 -0.00004 -0.00021 -0.00015 0.00003 -0.00014 -0.00008 0.00042 0.00022 0.00041 0.00021 -0.00053 -0.00067 0.00048 0.00005 0.00062 0.00019 -0.00004 -0.00003 -0.00021 -0.00020 -0.00017 -0.00015 0.00014 0.00002 0.00011 0.00018 0.00005 0.00014 0.00014 0.00002 0.00011 -0.00017 -0.00004 0.00009 -0.00023 -0.00010 0.00003 0.00002 0.00018 -0.00009 -0.00023 -0.00008 -0.00034 -0.00009 0.00007 -0.00002 -0.00025 -0.00010 -0.00018 -0.00116 -0.00087 -0.00033 -0.00027 -0.00037 -0.00009 -0.00009 0.00006 3.33739 3.42551 1.85604 1.84703 1.82350 1.85168 3.45470 1.82395 1.85777 3.38078 1.85933 1.86035 3.58094 3.48143 3.42916 3.37572 1.87168 3.56272 3.29764 1.84355 3.48302 3.54528 1.84905 1.85924 3.47094 3.38670 1.85548 1.84799 3.35064 1.82357 1.87250 3.37878 3.25037 1.84893 1.85159 3.49968 3.46601 1.84745 1.84683 3.52797 1.82470 1.86566 1.82337 1.86487 3.42518 1.85629 1.84630 1.85290 1.82397 1.64669 1.72979 1.81310 2.50841 1.82241 1.82832 1.83471 1.92194 1.64531 1.82526 1.66987 1.88037 1.84239 2.56353 1.36869 2.10963 1.85590 2.19178 1.89659 1.73480 1.59939 1.81003 1.71394 1.69900 2.93044 1.77793 1.79717 1.81089 1.78167 1.88747 1.74152 2.87084 2.13147 2.00664 1.47022 1.85663 2.05359 1.92205 1.87781 1.78288 1.80462 1.70890 1.91608 1.81162 2.11309 1.99808 1.76114 2.00569 1.65524 1.84399 1.83670 1.98955 1.58305 1.47058 1.86720 1.61269 1.92055 2.52355 1.82664 2.77336 1.84685 1.73778 2.13826 1.65055 2.12743 1.85164 2.78791 2.83748 3.02816 3.04154 2.95581 2.96798 2.97996 2.99264 3.04424 2.97465 3.07491 3.05143 3.00639 2.90296 3.04738 2.97270 3.10860 2.99385 3.21645 3.11014 3.21594 3.02883 3.19735 3.22416 3.09396 3.32638 3.09461 3.34598 2.97439 3.15223 3.16627 3.14073 3.22936 3.08624 0.27008 -3.10111 -1.34956 -1.41692 1.49508 -3.03656 2.05098 -1.32021 0.43134 2.42098 0.28900 -1.76452 -1.30428 2.84692 0.79341 0.57730 -1.55469 2.67498 -1.25346 3.07783 0.58865 0.98043 2.90690 -0.88827 2.27125 -2.28744 -0.48672 0.41590 2.14039 -2.34207 1.38383 -0.80653 -2.43853 -2.97417 1.11866 -0.51334 2.26449 -2.10573 -0.26257 0.39317 2.30614 -2.13389 -1.00407 0.90890 2.75205 1.80553 -2.62444 -2.13275 -0.27953 -0.41082 1.44240 -1.31890 0.45131 0.49994 2.27015 0.45500 3.01501 -1.30425 2.17409 -1.54908 0.41484 -0.55794 -2.42324 1.30933 -2.58224 1.27007 -0.63627 0.26522 -1.48604 0.98695 -0.86326 2.48889 -1.62985 2.31908 0.42871 2.82439 0.49012 -1.40024 -0.61725 -2.48443 1.20694 -0.66024 0.22717 -1.71197 2.99755 -1.30528 -1.45414 0.52621 -0.15532 -2.03612 -2.60417 1.79822 1.44054 -0.44026 1.11907 2.68440 -0.55390 -3.02214 -1.45681 1.58808 -0.86887 0.69646 -2.54183 -0.08955 -2.68098 1.71224 -1.99729 1.69446 -0.19550 -0.07133 -1.75019 2.53846 1.75226 0.07341 -1.92113 0.42530 2.17065 -2.18786 -1.32658 0.41877 2.34345 2.23225 0.36397 -0.82230 -2.27898 1.06699 1.05065 -0.81516 -2.99818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001753 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.024290e-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 7 8 10 10 11 12 12 13 14 14 15 16 17 17 17 20 20 20 22 23 23 24 25 26 26 28 29 29 32 32 32 35 35 38 38 31 39 40 42 10 12 29 5 8 9 7 9 19 42 35 10 11 37 14 13 18 35 15 16 20 26 18 19 34 21 22 36 23 24 25 38 29 27 28 38 30 31 33 34 40 36 37 39 41 1.7658 1.8129 0.9822 0.9774 0.965 0.9799 1.8283 0.9652 0.9831 1.7892 0.9839 0.9845 1.895 1.842 1.8143 1.7862 0.9905 1.8854 1.745 0.9756 1.8431 1.8764 0.9785 0.9839 1.8371 1.7921 0.9819 0.9779 1.7729 0.965 0.9909 1.7877 1.72 0.9784 0.9798 1.852 1.834 0.9776 0.9773 1.8671 0.9656 0.9873 0.9649 0.9869 1.8121 0.9823 0.977 0.9805 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 31 31 31 39 39 40 5 5 8 7 7 7 9 9 19 2 2 2 8 8 11 3 3 13 12 11 11 15 18 18 19 6 15 15 15 21 21 22 22 22 24 16 16 27 3 3 3 25 25 30 33 33 34 7 7 7 13 13 36 10 24 24 24 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 38 38 38 39 40 39 40 42 40 42 42 8 9 9 9 19 42 19 42 42 8 11 37 11 37 37 13 18 18 35 15 16 16 19 34 34 17 21 22 36 22 36 36 24 25 25 27 28 28 25 30 31 30 31 31 34 40 40 13 36 37 36 37 37 35 28 39 41 39 41 41 38 32 94.3528 99.1209 103.889 143.7136 104.4124 104.7539 105.1245 110.0772 94.2697 104.5618 95.6703 107.7487 105.57 146.8848 78.4223 120.8499 106.3422 125.5826 108.6635 99.4174 91.6386 103.7088 98.1989 97.3395 167.906 101.8672 102.9766 103.7554 102.078 108.1384 99.7795 164.4984 122.1181 114.9693 84.247 106.3742 117.6655 110.127 107.582 102.1672 103.3964 97.9151 109.7835 103.7868 121.0689 114.4818 100.8937 114.9275 94.8315 105.6581 105.2407 114.0129 90.7175 84.2619 106.9851 92.3975 110.0359 144.5907 104.6596 158.9001 105.8157 99.558 122.5105 94.5809 121.8968 106.0897 159.7285 162.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 1 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 3 7 8 9 11 15 16 18 22 24 25 28 31 34 36 42 3 7 8 9 11 15 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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 31 31 31 39 39 39 40 40 40 39 39 39 40 40 40 42 42 42 31 40 42 31 39 42 5 5 5 8 8 8 5 5 5 9 9 9 9 9 9 19 19 19 42 42 42 2 2 8 8 37 37 3 3 13 13 13 13 13 18 18 18 7 9 42 2 8 11 3 18 12 12 12 11 11 11 16 16 16 11 11 15 15 18 34 18 18 19 19 15 15 21 21 36 36 15 15 15 21 21 21 22 22 22 22 22 22 24 24 24 22 22 22 25 25 25 16 16 16 27 27 27 33 34 7 13 36 24 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 32 32 35 35 35 38 38 6 6 6 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 39 39 39 40 40 40 6 6 6 6 6 6 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 29 29 29 29 29 29 19 19 19 37 37 37 13 13 35 35 35 20 20 20 20 20 20 26 26 26 26 19 19 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 40 40 37 37 37 39 39 7 9 19 7 9 19 7 9 19 3 25 30 3 25 30 3 25 30 38 38 38 32 32 32 7 19 42 7 19 42 2 11 37 2 11 37 13 36 37 13 36 37 13 36 37 15 16 15 16 15 16 19 34 19 34 25 30 31 25 30 31 17 17 17 35 35 35 35 35 7 36 37 21 22 36 21 22 36 27 28 27 28 6 6 33 40 33 40 24 25 24 25 24 25 7 13 37 7 13 37 7 13 37 3 30 31 3 30 31 28 39 41 28 39 41 24 39 41 24 39 41 1 1 10 10 10 1 1 15.4648 -177.7019 -77.3245 -81.2021 85.6312 -173.9914 117.5195 -75.6472 24.7301 138.7225 16.5753 -101.0924 -74.7202 163.1326 45.4649 33.0896 -89.0576 153.2748 -71.8468 176.2959 33.7056 56.1423 166.5412 -50.9365 130.1396 -131.0638 -27.8925 23.8335 122.6301 -134.1986 79.3442 -46.1476 -139.6581 -170.3997 64.1085 -29.4019 129.7634 -120.6348 -15.0279 22.5369 132.1387 -122.2544 -57.5192 52.0826 157.6895 103.4567 -150.3614 -122.2201 -16.0382 -23.538 82.6439 -75.5693 25.8497 28.6429 130.0619 26.0577 172.7467 -74.7256 124.5492 -88.7618 23.7659 -32.0247 -138.8798 74.9747 -147.9906 72.7382 -36.4856 15.1948 -85.1414 56.5455 -49.4679 142.6012 -93.3809 132.8854 24.5721 161.824 28.0903 -80.223 -35.3899 -142.3595 69.1286 -37.8411 13.0466 -98.0498 171.7197 -74.7899 -83.3515 30.1389 -8.8967 -116.6597 -149.1954 103.0415 82.5466 -25.2164 64.1099 153.8039 -31.7421 -173.1662 -83.4722 90.9818 -49.7905 39.9035 -145.6425 -5.121 -153.6067 98.0987 -114.4232 97.091 -11.2035 -4.0881 -100.2884 145.4479 100.4107 4.2104 -110.0533 24.3727 124.3652 -125.3542 -75.9928 23.9997 134.2803 127.9649 20.9043 -47.0953 -130.5601 61.1551 60.2031 -46.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0461792591 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 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:-2.2131,.5968,-.3337;3.5551,-2.5247,1.7124;.1645,.7578,-2.9363;.3301,-3.4433,1.6648;-.0472,-3.1625,2.5042;-.6022,-1.6368,-.169;.2573,-1.2214,-.3961;1.2284,-3.0471,1.6559;-.374,-2.3258,.4951;2.7128,-2.1315,1.4644;2.6114,-1.3172,2.023;.613,-.0201,-3.3217;1.1699,-.3372,-2.5945;2.2945,.1334,2.8173;2.3775,.7671,2.0794;1.3258,.0604,2.9548;-1.4228,-1.8596,-2.8575;-.7373,-1.2235,-3.1504;-1.2043,-1.9796,-1.9151;2.3678,1.7441,.5396;3.1875,2.1744,.2774;1.6523,2.4227,.426;.3748,3.471,.1815;-.2717,3.148,.8354;.0404,3.1074,-.6618;-.4426,-.1321,2.9956;-.5318,-.7419,2.2555;-.8207,.7041,2.6585;-.6636,2.0756,-1.991;-1.2773,2.5655,-2.5484;-1.2344,1.5328,-1.3944;-3.6434,-.3508,-2.4243;-4.3055,-.9702,-2.1026;-2.8696,-.9154,-2.6621;1.9078,-.6163,-.7861;2.0435,.2624,-.3724;2.3467,-1.2372,-.1781;-1.5127,2.1474,1.817;-1.9266,1.6685,1.0712;-2.8671,.3126,-1.0155;-2.2347,2.5923,2.2724;-1.6788,-.2053,-.1596; 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0.3542800 0.2811848 0.2359869 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= 1.05D-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 -9.16228603e-01 1.41074527e+00 -1.51536797e+00 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 -0.000999940 0.001131250 0.001071267 0.002394149 -0.001361516 0.000661231 -0.001388617 0.002664841 0.001118748 -0.001321953 -0.001826075 -0.001069048 -0.001727980 0.000294217 0.003293407 -0.002043350 0.000505304 -0.000373066 0.001559974 0.000343514 -0.000561447 0.002407347 0.000933733 -0.000455366 -0.000113305 0.000479608 -0.000241614 -0.001133236 -0.000609533 -0.002093097 0.000570764 0.000348597 0.000140298 -0.000049919 -0.001043429 -0.003435822 0.002494485 -0.001325374 0.003414445 0.001528361 -0.000270384 0.002401098 0.000330151 0.002020504 -0.002429532 -0.001716865 0.000161879 0.000578623 -0.001495976 -0.001586397 -0.002222607 0.001650522 0.001167458 -0.001095921 0.000568346 -0.000307187 0.003582370 -0.000125598 -0.001923208 0.001244275 0.002537565 0.001311690 -0.000688497 0.000327994 0.000478867 -0.000145162 0.001151033 0.002754711 0.000649704 -0.002429464 -0.000932230 0.002371600 -0.001173902 -0.001028306 -0.002727284 0.001223982 -0.000883202 0.003251624 -0.000784639 -0.003871987 -0.003057966 -0.001463176 0.002914616 -0.000847673 0.002745263 0.000220228 -0.000530385 -0.001416498 0.001578035 -0.001807110 -0.001006708 -0.000211697 0.001129213 -0.000807519 0.002231957 -0.001282346 -0.003022052 -0.001718281 0.000565080 0.001074822 -0.001004550 -0.000424676 -0.001408725 -0.000596960 -0.003803244 0.000620464 0.001669186 0.000821996 0.000953510 -0.001554515 0.002150190 0.003127335 0.000783948 0.000798312 -0.001400001 -0.001627019 -0.002920404 0.000303420 0.000427044 0.000639717 -0.001940334 0.001544895 0.001716801 0.001400265 -0.002284231 0.000612265 0.003871987 0.001667748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74373913388 -1070.74377282992 -0.000033696041 -1070.74377303833 -0.000000208403 -1070.74377314025 -0.000000101922 -1070.74377315631 -0.000000016065 -1070.74377315638 -0.000000000065 -1070.74377315645 -0.000000000073 -1070.74377316 7 1.067083763261e+03 -5.124879029717e+03 1.689719094576e+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) PT41514.600S Tue Nov 5 06:00:42 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 -0.830044 0.342349 0.384132 -0.709367 0.306837 -0.830270 0.390037 0.421979 0.432230 -0.789368 0.425755 -0.735056 0.354870 -0.771265 0.385140 0.393771 -0.755374 0.390879 0.359971 -0.807550 0.336817 0.437109 -0.742931 0.372883 0.384077 -0.698920 0.312528 0.393009 -0.763997 0.327623 0.439353 -0.747786 0.317821 0.415711 -0.797931 0.422304 0.383886 -0.732253 0.403510 0.435157 0.348399 0.393977 -0.00000 -19.13230 -19.12998 -19.12840 -19.12739 -19.12438 -19.12370 -19.12301 -19.12182 -19.11952 -19.11589 -19.11531 -19.11335 -19.11270 -19.11186 -1.03153 -1.02558 -1.02112 -1.02031 -1.01586 -1.01300 -1.00989 -1.00800 -1.00649 -1.00016 -0.99880 -0.99409 -0.99081 -0.98909 -0.55043 -0.54322 -0.53864 -0.53751 -0.53626 -0.53215 -0.53092 -0.52805 -0.52734 -0.52488 -0.52265 -0.51877 -0.51757 -0.51304 -0.44267 -0.44012 -0.42993 -0.42022 -0.41882 -0.40763 -0.40519 -0.40087 -0.39748 -0.39230 -0.38689 -0.38445 -0.38196 -0.36607 -0.33166 -0.32922 -0.32715 -0.32686 -0.32599 -0.32464 -0.32336 -0.32169 -0.31902 -0.31825 -0.31568 -0.31488 -0.31400 -0.31165 -0.00056 0.02737 0.03564 0.04236 0.05897 0.06515 0.06991 0.08012 0.08709 0.09640 0.10381 0.10575 0.11590 0.11710 0.12029 0.12380 0.12552 0.14284 0.14316 0.14675 0.14956 0.15578 0.16066 0.16588 0.16899 0.17156 0.17550 0.17916 0.18318 0.18561 0.19336 0.19759 0.20026 0.20239 0.20948 0.21242 0.21631 0.22378 0.22982 0.23156 0.23582 0.23891 0.24301 0.24892 0.25189 0.25206 0.25902 0.26001 0.26182 0.26646 0.26915 0.27112 0.27455 0.27774 0.28129 0.28253 0.28391 0.28719 0.29099 0.29459 0.29904 0.30070 0.30240 0.30920 0.31987 0.32381 0.33932 0.35478 0.36856 0.37170 0.38347 0.39272 0.41643 0.44206 0.45035 0.45555 0.46934 0.47354 0.47953 0.48758 0.50230 0.50521 0.51265 0.51759 0.52757 0.53420 0.53897 0.54164 0.55175 0.56211 0.56514 0.57431 0.57615 0.58574 0.59018 0.60106 0.60674 0.61118 0.61998 0.62786 0.63791 0.64374 0.65468 0.66700 0.67145 0.67685 0.69484 0.69830 0.70391 0.71295 0.71943 0.74178 0.93840 0.94322 0.94969 0.96517 0.97459 0.97978 0.98668 0.99309 0.99887 1.00455 1.00874 1.01453 1.01974 1.02908 1.03389 1.04061 1.04534 1.05025 1.05610 1.06299 1.06580 1.07010 1.07562 1.07870 1.08630 1.08751 1.09803 1.10219 1.11150 1.11224 1.11634 1.11868 1.13060 1.13806 1.14097 1.14822 1.15536 1.16313 1.17150 1.18937 1.20261 1.21910 1.23877 1.25336 1.25983 1.26888 1.27275 1.28303 1.28666 1.29135 1.30643 1.31109 1.31612 1.32602 1.33020 1.34046 1.34825 1.35615 1.36350 1.37357 1.38157 1.39064 1.39121 1.40399 1.40843 1.41299 1.42486 1.43575 1.44446 1.45291 1.46357 1.46670 1.47295 1.48600 1.48854 1.50620 1.51749 1.52918 1.54756 1.55194 1.55541 1.56467 1.56819 1.58979 1.60529 1.61146 1.62056 1.63893 1.64261 1.65233 1.65323 1.67066 1.67483 1.68581 1.69154 1.69839 1.71035 1.71232 1.73329 1.73955 1.75916 1.77361 1.78024 1.78590 1.80323 1.81257 1.81774 1.82268 1.84943 1.85755 1.87056 1.88126 2.03128 2.03514 2.03829 2.03969 2.05227 2.05589 2.18594 2.21031 2.23834 2.25406 2.27158 2.27549 2.29289 2.29790 2.31758 2.32500 2.34285 2.36555 2.36746 2.37221 2.38094 2.38603 2.41678 2.44297 2.44648 2.46449 2.49211 2.50187 2.54477 2.56141 2.57615 2.58648 2.60245 2.61062 2.67021 2.68618 2.69025 2.69510 2.70806 2.71938 2.72892 2.73218 2.74464 2.75218 2.75934 2.76744 2.78792 2.79835 2.81897 2.82749 2.83770 2.84614 2.86501 2.87365 2.89252 2.93691 3.07251 3.07666 3.07927 3.08523 3.08679 3.09002 3.09581 3.09861 3.10403 3.10866 3.11501 3.11969 3.12454 3.12765 3.13205 3.13592 3.14628 3.15131 3.15581 3.15883 3.16253 3.16953 3.17039 3.18503 3.18586 3.19210 3.19671 3.20945 3.30220 3.30980 3.31438 3.31702 3.32157 3.32586 3.35336 3.35495 3.35754 3.36531 3.37530 3.37889 3.38682 3.40576 3.68100 3.69076 3.69439 3.70540 3.71702 3.71901 3.73473 3.74133 3.75541 3.75915 3.76601 3.77547 3.78201 3.84135 3.89808 3.90604 3.91153 3.92818 3.93344 3.93848 3.93895 3.94925 3.95087 3.96304 3.96800 3.98054 4.00344 4.00768 5.00654 5.01650 5.02179 5.02574 5.03016 5.03946 5.04010 5.04586 5.05605 5.05835 5.08640 5.10853 5.13133 5.22201 5.36770 5.39389 5.39759 5.41184 5.41778 5.43728 5.45333 5.45774 5.46776 5.47902 5.50489 5.53431 5.54402 5.58924 5.64776 5.65658 5.66594 5.66863 5.68221 5.70393 5.70705 5.71161 5.71849 5.72550 5.75496 5.76390 5.77778 5.83496 49.87165 49.88637 49.90106 49.90718 49.91616 49.92110 49.92596 49.93569 49.94238 49.95045 49.95800 49.96932 49.97222 49.98667 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 -0.783267 0.349628 0.386962 -0.722084 0.314991 -0.818976 0.399190 0.409255 0.435699 -0.762008 0.406053 -0.757993 0.372145 -0.756905 0.377897 0.387087 -0.744977 0.380711 0.363536 -0.795052 0.346379 0.426638 -0.748760 0.375532 0.376459 -0.753518 0.357037 0.383555 -0.736050 0.331781 0.403352 -0.745880 0.322257 0.407078 -0.805273 0.422538 0.381219 -0.729686 0.386529 0.428203 0.356918 0.371801 -0.00000 -4.48177138e-01 1.33253546e+00 -1.36675150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1392 3.3870 -3.4739 4.9837 -89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001 8.6360 -10.2563 1.6204 19.3240 -24.2326 9.2001 -45.7460 47.9337 -54.1372 -3.0384 -18.3435 16.9653 -7.6646 35.2157 -42.6540 1.8789 -2877.9429 -2533.5415 -1410.5738 348.6001 -231.5242 14.3648 -51.1022 -196.2912 66.3708 -735.7688 -602.9384 -389.8968 155.1071 -133.4499 43.9765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7437732 2.639E-9 1.794E-5 20.8257132,0.2966297,-21.1223429,-7.8136758,-1.2325992,-11.2091414 C01 [X(H28O14)] -0.5182271 1.007248 1.6004422 -0.000011146 -0.000029413 0.000029282 0.000008363 0.000017852 -0.000002039 0.000013677 0.000005183 -0.000000689 0.000013005 0.000016666 -0.000004211 0.000013481 -0.000012096 -0.000003091 0.000048605 -0.000040997 -0.000018342 -0.000058411 0.000019693 0.000002805 -0.000052586 -0.000006014 -0.000030180 -0.000002658 -0.000016281 0.000004095 0.000000214 0.000002145 0.000015040 0.000018923 -0.000032307 -0.000014685 -0.000021737 0.000016652 0.000004121 -0.000002019 0.000007087 0.000006425 -0.000022537 -0.000001161 -0.000000055 0.000003285 -0.000003861 -0.000018867 0.000009076 -0.000012508 0.000003385 0.000031122 0.000011953 0.000025343 0.000006359 -0.000001982 -0.000007200 -0.000018362 -0.000003855 -0.000025345 0.000002207 0.000018556 0.000017352 -0.000003130 -0.000007358 0.000004000 0.000005074 -0.000015142 0.000002798 -0.000020802 0.000002356 0.000004932 0.000005525 0.000003198 0.000006774 0.000013359 0.000009240 0.000020491 -0.000013996 0.000045367 -0.000035760 0.000024272 -0.000020013 0.000028017 0.000003998 -0.000020217 0.000020454 0.000012123 -0.000019628 0.000009294 -0.000012046 0.000005053 0.000011951 0.000011624 0.000029132 -0.000017505 -0.000021486 -0.000004779 -0.000037202 0.000006459 0.000001162 0.000004993 -0.000020250 0.000019911 0.000014985 0.000019737 -0.000007156 -0.000019512 0.000002813 -0.000009079 -0.000003494 -0.000006826 -0.000002906 -0.000007711 -0.000023402 -0.000003261 -0.000017157 0.000030209 0.000002442 0.000019365 0.000012218 0.000029122 0.000001268 0.000005579 -0.000010620 0.000008762 -0.000009913 0.000017867 -0.000002887 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:-2.3371,.6939,-.362;3.6428,-2.6009,1.6807;.1856,.7326,-2.8495;.4251,-3.6591,1.3985;.0836,-3.7292,2.2986;-.5231,-1.3959,.1349;.3421,-1.0571,-.1887;1.3088,-3.2386,1.4914;-.3063,-2.2509,.5721;2.7857,-2.2357,1.4293;2.6481,-1.4336,1.9939;.6484,-.0722,-3.163;1.1945,-.3371,-2.3993;2.224,.0697,2.7718;2.4052,.7206,2.064;1.2416,.0304,2.8076;-1.3967,-1.8862,-2.5326;-.7198,-1.2798,-2.9042;-1.1958,-1.8557,-1.576;2.5302,1.7872,.5736;3.3339,2.2762,.3586;1.7768,2.4181,.4463;.3938,3.4049,.1786;-.2927,3.132,.8202;.0566,3.0608,-.6746;-.5418,-.1005,2.6887;-.5863,-.5506,1.822;-.9272,.7804,2.5138;-.702,2.1185,-2.0531;-1.246,2.6432,-2.654;-1.3373,1.6275,-1.4785;-3.7617,-.4862,-2.4169;-4.4635,-1.1039,-2.1786;-2.9564,-1.0433,-2.5398;2.0116,-.5979,-.7304;2.2188,.2692,-.3179;2.4284,-1.2573,-.1422;-1.6673,2.3189,1.7578;-2.106,1.8415,1.0223;-2.9981,.3451,-.9993;-2.3612,2.8221,2.2016;-1.7794,-.0761,-.1354; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF81 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3371,.6939,-.362;3.6428,-2.6009,1.6807;.1856,.7326,-2.8495;.4251,-3.6591,1.3985;.0836,-3.7292,2.2986;-.5231,-1.3959,.1349;.3421,-1.0571,-.1887;1.3088,-3.2386,1.4914;-.3063,-2.2509,.5721;2.7857,-2.2357,1.4293;2.6481,-1.4336,1.9939;.6484,-.0722,-3.163;1.1945,-.3371,-2.3993;2.224,.0697,2.7718;2.4052,.7206,2.064;1.2416,.0304,2.8076;-1.3967,-1.8862,-2.5326;-.7198,-1.2798,-2.9042;-1.1958,-1.8557,-1.576;2.5302,1.7872,.5736;3.3339,2.2762,.3586;1.7768,2.4181,.4463;.3938,3.4049,.1786;-.2927,3.132,.8202;.0566,3.0608,-.6746;-.5418,-.1005,2.6887;-.5863,-.5506,1.822;-.9273,.7804,2.5138;-.702,2.1185,-2.0531;-1.246,2.6432,-2.654;-1.3373,1.6275,-1.4785;-3.7617,-.4862,-2.4169;-4.4635,-1.1039,-2.1786;-2.9564,-1.0433,-2.5398;2.0116,-.5979,-.7304;2.2188,.2692,-.3179;2.4284,-1.2573,-.1422;-1.6673,2.3189,1.7578;-2.106,1.8415,1.0223;-2.9981,.3451,-.9993;-2.3612,2.8221,2.2016;-1.7794,-.0761,-.1354; Optimization 14H2O CONF81 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/CONF81/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 7 8 10 10 11 12 12 13 14 14 15 16 17 17 17 20 20 20 22 23 23 24 25 26 26 28 29 29 32 32 32 35 35 38 38 31 39 40 42 10 12 29 5 8 9 7 9 19 42 35 10 11 37 14 13 18 35 15 16 20 26 18 19 34 21 22 36 23 24 25 38 29 27 28 38 30 31 33 34 40 36 37 39 41 1.7658 1.8129 0.9822 0.9774 0.965 0.9799 1.8283 0.9652 0.9831 1.7892 0.9839 0.9845 1.895 1.842 1.8143 1.7862 0.9905 1.8854 1.745 0.9756 1.8431 1.8764 0.9785 0.9839 1.8371 1.7921 0.9819 0.9779 1.7729 0.965 0.9909 1.7877 1.72 0.9784 0.9798 1.852 1.834 0.9776 0.9773 1.8671 0.9656 0.9873 0.9649 0.9869 1.8121 0.9823 0.977 0.9805 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 31 31 31 39 39 40 5 5 8 7 7 7 9 9 19 2 2 2 8 8 11 3 3 13 12 11 11 15 18 18 19 6 15 15 15 21 21 22 22 22 24 16 16 27 3 3 3 25 25 30 33 33 34 7 7 7 13 13 36 10 24 24 24 28 28 39 1 1 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 38 38 38 39 40 39 40 42 40 42 42 8 9 9 9 19 42 19 42 42 8 11 37 11 37 37 13 18 18 35 15 16 16 19 34 34 17 21 22 36 22 36 36 24 25 25 27 28 28 25 30 31 30 31 31 34 40 40 13 36 37 36 37 37 35 28 39 41 39 41 41 38 32 94.3528 99.1209 103.889 143.7136 104.4124 104.7539 105.1245 110.0772 94.2697 104.5618 95.6703 107.7487 105.57 146.8848 78.4223 120.8499 106.3422 125.5826 108.6635 99.4174 91.6386 103.7088 98.1989 97.3395 167.906 101.8672 102.9766 103.7554 102.078 108.1384 99.7795 164.4984 122.1181 114.9693 84.247 106.3742 117.6655 110.127 107.582 102.1672 103.3964 97.9151 109.7835 103.7868 121.0689 114.4818 100.8937 114.9275 94.8315 105.6581 105.2407 114.0129 90.7175 84.2619 106.9851 92.3975 110.0359 144.5907 104.6596 158.9001 105.8157 99.558 122.5105 94.5809 121.8968 106.0897 159.7285 162.5727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 1 12 6 4 4 10 14 14 12 20 23 23 26 1 17 20 1 3 7 8 9 11 15 16 18 22 24 25 28 31 34 36 42 3 7 8 9 11 15 16 18 22 24 25 28 31 34 36 42 29 35 10 6 14 20 26 17 23 38 29 38 29 32 35 6 29 35 10 6 14 20 26 17 23 38 29 38 29 32 35 6 2 8 1 14 1 1 3 1 3 2 2 6 2 1 1 3 2 8 1 14 1 1 3 1 3 2 2 6 2 1 1 3 -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 -2 173.4947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.289 169.3336 170.0743 170.7311 171.4592 174.4194 170.4288 176.1683 174.8475 172.2589 166.3001 174.5948 170.3125 178.1181 171.5498 184.2705 178.212 184.2723 173.5439 183.1813 184.7473 177.2691 190.5921 177.3017 191.7215 170.4373 180.6151 181.4145 179.9445 185.0319 176.8348 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 31 31 31 39 39 39 40 40 40 39 39 39 40 40 40 42 42 42 31 40 42 31 39 42 5 5 5 8 8 8 5 5 5 9 9 9 9 9 9 19 19 19 42 42 42 2 2 8 8 37 37 3 3 13 13 13 13 13 18 18 18 7 9 42 2 8 11 3 18 12 12 12 11 11 11 16 16 16 11 11 15 15 18 34 18 18 19 19 15 15 21 21 36 36 15 15 15 21 21 21 22 22 22 22 22 22 24 24 24 22 22 22 25 25 25 16 16 16 27 27 27 33 34 7 13 36 24 28 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 6 6 6 10 10 10 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 32 32 35 35 35 38 38 38 6 6 6 6 6 6 6 6 6 29 29 29 29 29 29 29 29 29 39 39 39 40 40 40 6 6 6 6 6 6 10 10 10 10 10 10 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 29 29 29 29 29 29 19 19 19 37 37 37 13 13 35 35 35 20 20 20 20 20 20 26 26 26 26 19 19 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 40 40 37 37 37 39 39 39 7 9 19 7 9 19 7 9 19 3 25 30 3 25 30 3 25 30 38 38 38 32 32 32 7 19 42 7 19 42 2 11 37 2 11 37 13 36 37 13 36 37 13 36 37 15 16 15 16 15 16 19 34 19 34 25 30 31 25 30 31 17 17 17 35 35 35 35 35 7 36 37 21 22 36 21 22 36 27 28 27 28 6 6 33 40 33 40 24 25 24 25 24 25 7 13 37 7 13 37 7 13 37 3 30 31 3 30 31 28 39 41 28 39 41 24 39 41 24 39 41 1 1 10 10 10 1 1 1 15.4648 -177.7019 -77.3245 -81.2021 85.6312 -173.9914 117.5195 -75.6472 24.7301 138.7225 16.5753 -101.0924 -74.7202 163.1326 45.4649 33.0896 -89.0576 153.2748 -71.8468 176.2959 33.7056 56.1423 166.5412 -50.9365 130.1396 -131.0638 -27.8925 23.8335 122.6301 -134.1986 79.3442 -46.1476 -139.6581 -170.3997 64.1085 -29.4019 129.7634 -120.6348 -15.0279 22.5369 132.1387 -122.2544 -57.5192 52.0826 157.6895 103.4567 -150.3614 -122.2201 -16.0382 -23.538 82.6439 -75.5693 25.8497 28.6429 130.0619 26.0577 172.7467 -74.7256 124.5492 -88.7618 23.7659 -32.0247 -138.8798 74.9747 -147.9906 72.7382 -36.4856 15.1948 -85.1414 56.5455 -49.4679 142.6012 -93.3809 132.8854 24.5721 161.824 28.0903 -80.223 -35.3899 -142.3595 69.1286 -37.8411 13.0466 -98.0498 171.7197 -74.7899 -83.3515 30.1389 -8.8967 -116.6597 -149.1954 103.0415 82.5466 -25.2164 64.1099 153.8039 -31.7421 -173.1662 -83.4722 90.9818 -49.7905 39.9035 -145.6425 -5.121 -153.6067 98.0987 -114.4232 97.091 -11.2035 -4.0881 -100.2884 145.4479 100.4107 4.2104 -110.0533 24.3727 124.3652 -125.3542 -75.9928 23.9997 134.2803 127.9649 20.9043 -47.0953 -130.5601 61.1551 60.2031 -46.7003 -171.7863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00014 0.00022 0.00031 0.00039 0.00048 0.00056 0.00091 0.00102 0.00107 0.00125 0.00143 0.00155 0.00166 0.00174 0.00205 0.00222 0.00247 0.00264 0.00306 0.00315 0.00355 0.00389 0.00420 0.00440 0.00445 0.00481 0.00498 0.00520 0.00533 0.00574 0.00580 0.00626 0.00649 0.00673 0.00708 0.00742 0.00767 0.00782 0.00819 0.00847 0.00863 0.00881 0.00907 0.00934 0.00941 0.00955 0.00984 0.00997 0.01060 0.01069 0.01089 0.01130 0.01154 0.01170 0.01213 0.01229 0.01268 0.01305 0.01316 0.01334 0.01389 0.01406 0.01427 0.01449 0.01511 0.01524 0.01579 0.01655 0.01673 0.01725 0.01815 0.01853 0.01932 0.01968 0.02262 0.02787 0.03057 0.03261 0.03508 0.04067 0.04153 0.04350 0.04552 0.04829 0.04915 0.05137 0.05250 0.05385 0.05633 0.06357 0.07910 0.08465 0.31977 0.32904 0.34299 0.35595 0.37197 0.39344 0.40137 0.41744 0.42629 0.43144 0.43468 0.43714 0.44125 0.44600 0.45212 0.45683 0.45773 0.46187 0.46489 0.47140 0.47182 0.47662 0.52551 0.52668 0.52726 0.52752 0.52758 0.52794 Angle between quadratic step and forces= 70.44 degrees. 1 2 3 0.00149155 0.00000318 0.00000000 0.00000318 0.00000096 0.00000096 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 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 3.33684 3.42589 1.85607 1.84704 1.82350 1.85170 3.45493 1.82396 1.85786 3.38102 1.85937 1.86035 3.58111 3.48092 3.42850 3.37552 1.87172 3.56280 3.29749 1.84354 3.48303 3.54580 1.84904 1.85927 3.47154 3.38665 1.85549 1.84802 3.35033 1.82358 1.87252 3.37831 3.25026 1.84893 1.85163 3.49982 3.46583 1.84748 1.84686 3.52830 1.82470 1.86574 1.82337 1.86488 3.42431 1.85630 1.84630 1.85290 1.82398 1.64677 1.72999 1.81321 2.50828 1.82234 1.82830 1.83477 1.92121 1.64532 1.82495 1.66976 1.88057 1.84254 2.56362 1.36873 2.10923 1.85602 2.19183 1.89654 1.73516 1.59939 1.81006 1.71389 1.69889 2.93051 1.77792 1.79728 1.81087 1.78160 1.88737 1.74148 2.87104 2.13136 2.00659 1.47039 1.85658 2.05365 1.92208 1.87766 1.78315 1.80461 1.70894 1.91608 1.81142 2.11305 1.99808 1.76093 2.00586 1.65512 1.84408 1.83680 1.98990 1.58332 1.47065 1.86724 1.61264 1.92049 2.52358 1.82666 2.77333 1.84683 1.73762 2.13821 1.65075 2.12750 1.85162 2.78779 2.83743 3.02805 3.04192 2.95543 2.96836 2.97982 2.99253 3.04419 2.97454 3.07472 3.05166 3.00649 2.90248 3.04725 2.97251 3.10875 2.99411 3.21613 3.11039 3.21616 3.02891 3.19712 3.22445 3.09393 3.32646 3.09450 3.34617 2.97469 3.15233 3.16628 3.14062 3.22942 3.08635 0.26991 -3.10148 -1.34957 -1.41724 1.49455 -3.03672 2.05110 -1.32029 0.43162 2.42116 0.28929 -1.76439 -1.30411 2.84720 0.79351 0.57752 -1.55435 2.67515 -1.25396 3.07694 0.58827 0.97987 2.90669 -0.88901 2.27136 -2.28749 -0.48682 0.41597 2.14030 -2.34221 1.38482 -0.80543 -2.43749 -2.97403 1.11891 -0.51316 2.26480 -2.10547 -0.26229 0.39334 2.30626 -2.13374 -1.00390 0.90901 2.75220 1.80566 -2.62430 -2.13314 -0.27992 -0.41082 1.44241 -1.31893 0.45116 0.49991 2.27001 0.45479 3.01500 -1.30421 2.17379 -1.54919 0.41479 -0.55894 -2.42391 1.30856 -2.58292 1.26952 -0.63679 0.26520 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-0.00025 0.00152 0.00014 -0.00055 0.00122 -0.00152 -0.00404 -0.00360 0.00070 -0.00182 -0.00139 0.00103 -0.00006 -0.00040 0.00003 -0.00106 -0.00141 0.00079 -0.00030 -0.00064 -0.00303 -0.00293 0.00120 0.00130 -0.00121 -0.00111 -0.00000 0.00045 0.00012 0.00057 0.00007 0.00064 -0.00028 -0.00012 0.00045 -0.00048 0.00227 0.00221 0.00034 0.00543 0.00540 0.00483 -0.00003 -0.00141 0.00102 0.00143 -0.00057 0.00090 0.00229 0.00065 0.00014 0.00153 -0.00011 0.00121 0.00066 0.00103 0.00047 -0.00093 -0.00085 0.00519 0.00149 0.00555 0.00185 -0.00155 -0.00087 -0.00048 0.00020 -0.00135 -0.00068 0.00021 -0.00062 0.00071 -0.00030 -0.00112 0.00021 0.00099 0.00016 0.00149 0.00006 -0.00064 -0.00038 0.00041 -0.00029 -0.00003 0.00189 0.00246 0.00128 -0.00017 0.00040 -0.00078 -0.00187 -0.00109 -0.00179 -0.00245 -0.00167 -0.00237 -0.00814 -0.00679 -0.00414 -0.00266 -0.00452 0.00292 0.00289 0.00496 3.33851 3.42511 1.85597 1.84694 1.82350 1.85166 3.45476 1.82396 1.85769 3.37988 1.85913 1.86041 3.58163 3.48300 3.43167 3.37641 1.87165 3.56221 3.29753 1.84357 3.48184 3.54465 1.84910 1.85925 3.47018 3.38610 1.85554 1.84793 3.35140 1.82356 1.87244 3.37986 3.25111 1.84890 1.85157 3.49975 3.46648 1.84741 1.84685 3.52737 1.82472 1.86558 1.82338 1.86480 3.42664 1.85620 1.84633 1.85285 1.82396 1.64489 1.72958 1.81399 2.50834 1.82325 1.82851 1.83465 1.92305 1.64568 1.82500 1.66904 1.87857 1.84380 2.56546 1.36821 2.11207 1.85587 2.19026 1.89727 1.73289 1.59950 1.81005 1.71532 1.69851 2.93082 1.77756 1.79794 1.81091 1.78180 1.88721 1.74162 2.87028 2.13113 2.00594 1.47001 1.85657 2.05358 1.92362 1.87775 1.78148 1.80451 1.70893 1.91664 1.81184 2.11451 1.99787 1.76022 2.00499 1.65554 1.84383 1.83655 1.98662 1.58205 1.47022 1.86700 1.61223 1.91948 2.52488 1.82663 2.77462 1.84688 1.73842 2.13965 1.65008 2.12583 1.85166 2.78891 2.83813 3.02805 3.04027 2.95606 2.96897 2.97980 2.99301 3.04412 2.97519 3.07479 3.05125 3.00601 2.90390 3.04784 2.97342 3.10880 2.99379 3.21690 3.10991 3.21490 3.02825 3.19733 3.22381 3.09424 3.32554 3.09491 3.34713 2.97442 3.15272 3.16555 3.14063 3.22936 3.08566 0.26866 -3.10448 -1.35042 -1.41673 1.49331 -3.03581 2.04968 -1.32346 0.43060 2.42204 0.28857 -1.76442 -1.30417 2.84555 0.79255 0.57773 -1.55574 2.67445 -1.25596 3.07845 0.58669 0.98692 2.90975 -0.88272 2.27181 -2.28774 -0.48530 0.41611 2.13975 -2.34099 1.38330 -0.80946 -2.44110 -2.97334 1.11709 -0.51455 2.26583 -2.10554 -0.26269 0.39337 2.30519 -2.13515 -1.00311 0.90871 2.75156 1.80263 -2.62723 -2.13194 -0.27862 -0.41202 1.44130 -1.31894 0.45161 0.50003 2.27058 0.45486 3.01564 -1.30449 2.17367 -1.54874 0.41432 -0.55667 -2.42170 1.30889 -2.57749 1.27492 -0.63196 0.26517 -1.48741 0.98792 -0.86195 2.48829 -1.62890 2.32158 0.42951 2.82450 0.49180 -1.40027 -0.61646 -2.48398 1.20755 -0.65998 0.22678 -1.71214 3.00227 -1.30384 -1.44921 0.52787 -0.15682 -2.03696 -2.60443 1.79861 1.43936 -0.44079 1.11913 2.68376 -0.55329 -3.02262 -1.45799 1.58814 -0.86802 0.69661 -2.54045 -0.08932 -2.68158 1.71177 -1.99665 1.69427 -0.19557 -0.06946 -1.74790 2.53982 1.75233 0.07389 -1.92157 0.42351 2.16949 -2.18964 -1.32878 0.41720 2.34126 2.22527 0.35806 -0.82611 -2.28137 1.06284 1.05366 -0.81218 -2.99327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.007685 0.001493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.885757e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1297.3647141722 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) -0.0459925196 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.126531 0.000000 3.543054 6.602056 0.000000 5.447727 3.398955 6.114761 0.000000 5.701104 3.784470 6.813302 0.965196 0.000000 2.811527 4.603929 3.733523 2.760082 3.239481 0.000000 3.205416 4.095354 3.210533 3.049004 3.659707 0.983938 0.000000 5.673843 2.426839 5.989642 0.983136 1.547041 2.931181 2.918222 0.000000 3.697049 4.116662 4.566237 1.789159 2.306151 0.984454 1.557036 2.104654 0.000000 6.167224 0.964953 5.820639 2.756737 3.207386 3.650906 3.158789 1.786246 3.208700 0.000000 5.910125 1.565255 5.849398 3.201474 3.455337 3.676192 3.197378 2.303052 3.379122 0.990473 0.000000 4.164807 6.230725 0.979876 5.807170 6.597082 3.741705 3.148042 5.667972 4.428207 5.508014 5.696155 0.000000 4.205479 5.269233 1.537840 5.104037 5.900044 3.239325 2.476208 4.854830 3.839830 4.560121 4.755575 0.975557 0.000000 5.569045 3.214900 6.016099 4.361886 4.385986 4.080194 3.684523 3.663511 4.077532 2.726263 1.744956 6.141998 5.288202 0.000000 5.326933 3.565246 5.391633 4.852387 5.024491 4.095885 3.534323 4.147858 4.290445 3.047501 2.168985 5.571054 4.743998 0.978468 0.000000 4.826334 3.736274 5.797474 4.032977 3.966723 3.505985 3.312036 3.524636 3.549326 3.069087 2.187222 6.000834 5.220020 0.983884 1.543775 0.000000 3.500424 6.607515 3.076125 4.681449 5.378534 2.849413 3.033982 5.034097 3.310781 5.771648 6.087328 2.805466 3.021981 6.713586 6.509966 6.257165 0.000000 3.601916 6.465161 2.207362 5.048286 5.806376 3.047615 2.924220 5.222433 3.632978 5.655224 5.946269 1.843141 2.192781 6.534804 6.200834 6.179633 0.981883 0.000000 3.045820 5.879917 3.198364 3.837639 4.489950 1.895042 2.219861 4.194647 2.358354 5.002907 5.262974 3.016704 2.949208 5.857142 5.731932 5.358606 0.977932 1.523904 0.000000 5.075622 4.660364 4.280988 5.896989 6.276329 4.432539 3.668653 5.252853 4.934781 4.120827 3.522052 4.578251 3.890288 2.806375 1.837059 3.120531 6.209959 5.662483 5.636949 0.000000 5.931566 5.062624 4.752508 6.691117 7.098817 5.330194 4.512363 5.983074 5.813044 4.669541 4.111878 5.012826 4.360277 3.453137 2.488178 3.926700 6.932824 6.302636 6.429166 0.964995 0.000000 4.533308 5.495088 4.029270 6.298123 6.639824 4.464652 3.812971 5.771398 5.114150 4.862297 4.241455 4.527869 4.003396 3.335097 2.427653 3.400458 6.121487 5.579691 5.584977 0.990894 1.565955 0.000000 3.885831 6.991575 4.043972 7.168638 7.448897 4.887751 4.477428 6.833477 5.712494 6.253152 5.638148 4.829178 4.613997 4.604125 3.847893 4.360882 6.209081 5.717489 5.768859 2.708778 3.154435 1.719966 0.000000 3.394391 7.006748 4.410474 6.853384 7.028771 4.585258 4.355436 6.602989 5.388598 6.217680 5.556150 5.197876 4.960964 4.418158 3.826304 3.990403 6.135394 5.789400 5.606702 3.136577 3.754615 2.220864 0.978412 0.000000 3.380874 7.103783 3.188599 7.042132 7.412544 4.566604 4.156379 6.778094 5.468124 6.318860 5.834161 4.044471 3.976811 5.051984 4.300366 4.765865 5.480681 4.941111 5.153038 3.049439 3.524717 2.151457 0.979839 1.536751 0.000000 3.627800 4.977852 5.647549 3.906811 3.702835 2.863646 3.158497 3.834811 3.026463 4.149395 3.526443 5.971560 5.381298 2.772316 3.122405 1.792139 5.584082 5.718627 4.657958 4.180284 5.108755 4.092414 4.411775 3.741995 4.654503 0.000000 3.063298 4.701996 4.905594 3.296229 3.283247 1.888076 2.271876 3.305449 2.128723 3.789995 3.357213 5.157796 4.586468 3.030630 3.259380 2.156408 4.626359 4.783926 3.690711 4.091017 5.049759 4.036060 4.393965 3.827688 4.437205 0.977646 0.000000 3.203930 5.745639 5.477685 4.773023 4.626534 3.249406 3.505887 4.711390 3.652948 4.904972 4.237391 5.952705 5.467034 3.240701 3.363200 2.313556 5.726887 5.800113 4.873159 4.090500 5.003942 3.777360 3.753133 2.966634 4.041577 0.977314 1.538287 0.000000 2.750084 7.422315 1.828272 6.823809 7.331423 4.143656 3.827621 6.730903 5.112660 6.576478 6.341853 2.802540 3.121914 6.003212 5.344126 5.635921 4.092702 3.503237 4.033073 4.178097 4.704195 3.532888 2.799306 3.074188 1.834039 5.237766 4.706730 4.764170 0.000000 3.200594 8.377973 2.395430 7.676903 8.179486 4.961328 4.721500 7.635923 5.936566 7.532057 7.306704 3.349808 3.860485 6.935625 6.267973 6.545479 4.533614 3.966053 4.626582 5.040803 5.494119 4.335860 3.360410 3.635587 2.406003 6.047162 5.538022 5.502467 0.965588 0.000000 1.765781 7.256808 2.235985 6.271507 6.706727 3.522347 3.419296 6.285023 4.506641 6.354452 6.108356 3.109561 3.334317 5.759746 5.232443 5.250881 3.668965 3.296412 3.487504 4.381124 5.061177 3.745329 2.983546 2.939155 2.154880 4.580878 4.025073 4.101685 0.987309 1.556195 0.000000 2.764869 8.722843 4.153695 6.492605 6.894903 4.222251 4.704485 6.968577 4.897721 7.792453 7.838289 4.491807 4.958462 7.941028 7.717872 7.252215 2.750712 3.181214 3.027591 7.327966 8.104376 6.878038 6.256566 5.966905 5.495082 6.048429 5.296721 5.826629 4.034590 4.022185 3.350507 0.000000 3.324672 9.102028 5.043512 6.574437 6.900293 4.578662 5.201565 7.165628 5.115076 8.176135 8.251930 5.307067 5.714046 8.402770 8.276958 7.661369 3.184746 3.817449 3.406789 8.052658 8.869154 7.631260 7.034104 6.658184 6.327586 6.330635 5.598518 6.170389 4.954623 4.961803 4.209996 0.964886 0.000000 2.853768 7.986724 3.622419 5.812682 6.313949 3.633050 4.050716 6.265985 4.262043 7.081495 7.219279 3.784968 4.212945 7.502556 7.283784 6.882608 1.772918 2.278421 2.165314 6.914328 7.680341 6.580372 6.196743 5.984816 5.422261 5.835765 4.988492 5.742953 3.913553 4.065602 3.298661 0.986850 1.550966 0.000000 4.551520 3.533582 3.097610 4.052266 4.764188 2.794745 1.814282 3.521921 3.130829 2.818895 2.919876 2.837632 1.876356 3.571590 3.114852 3.674965 4.065082 3.556824 3.547556 2.767283 3.345863 3.245896 4.412033 4.650404 4.148675 4.296290 3.642286 4.589280 4.061017 4.981674 4.089925 6.015631 6.654404 5.306024 0.000000 4.575891 3.776251 3.279848 4.647115 5.233815 3.239717 2.301693 4.050507 3.676882 3.106296 2.903237 3.267562 2.397628 3.096176 2.431531 3.283440 4.756358 4.209914 4.214014 1.787725 2.393569 2.323133 3.661913 3.974693 3.548989 4.098500 3.622131 4.263498 3.868001 4.805998 3.979649 6.382956 7.071125 5.782917 0.982312 0.000000 5.154174 2.569605 4.039738 3.486464 4.191092 2.967679 2.096304 2.801306 2.995978 1.885352 2.154619 3.701090 2.731956 3.208440 2.963150 3.430463 4.554226 4.188069 3.943175 3.129201 3.681988 3.778842 5.096956 5.253239 4.955346 4.263128 3.666814 4.739889 4.984656 5.918145 4.928323 6.639679 7.188074 5.898309 0.977020 1.550896 0.000000 2.753718 7.239293 5.213140 6.343783 6.319632 4.212213 4.384578 6.309801 4.913323 6.378195 5.723642 5.940867 5.703135 4.607532 4.385628 3.847146 6.013670 5.965104 5.363245 4.393701 5.193411 3.686738 2.814505 1.852026 3.072359 2.826068 3.067007 1.867095 3.936396 4.443728 3.325762 5.448226 5.918568 5.606730 5.313537 4.859189 5.759688 0.000000 1.812902 7.294983 4.633727 6.066667 6.120148 3.711282 3.982709 6.139065 4.493186 6.381048 5.854248 5.363297 5.229394 4.994902 4.763685 4.203978 5.199637 5.203924 4.609669 4.658216 5.497424 3.967433 3.066734 2.234830 3.007201 2.999158 2.944655 2.177125 3.392027 3.859687 2.624979 4.470707 4.947580 4.661899 5.096810 4.792910 5.614188 0.980512 0.000000 0.982192 7.743517 3.702563 5.788010 6.080539 3.231527 3.712198 6.131550 4.056314 6.783120 6.633478 4.260527 4.472488 6.447273 6.222599 5.706674 3.145474 3.385135 2.902454 5.925873 6.757734 5.402488 4.717484 4.289162 4.100240 4.453454 3.818186 4.101162 3.086640 3.330060 2.152332 1.812069 2.374369 2.074187 5.104785 5.261728 5.722637 3.642635 2.668692 0.000000 3.331978 8.107276 6.030393 7.100306 6.993309 5.043953 5.298137 7.120746 5.710751 7.257277 6.576283 6.798027 6.617529 5.378176 5.210921 4.597861 6.746238 6.751947 6.124620 5.258091 6.010677 4.513028 3.467269 2.506617 3.765054 3.476912 3.830062 2.514387 4.620678 4.985221 4.002327 5.851242 6.246556 6.146257 6.278121 5.817343 6.713793 0.965210 1.554867 4.097249 0.000000 0.977414 6.250796 3.446975 4.477756 4.768659 1.842025 2.337992 4.710070 2.720275 5.286973 5.097034 3.880782 3.746676 4.949757 4.794067 4.218833 3.028160 3.199660 2.362856 4.748417 5.650057 4.382477 4.115664 3.662724 3.674548 3.083434 2.340887 2.911635 3.107199 3.744708 2.214022 3.050080 3.526406 2.846396 3.872771 4.017230 4.370411 3.054968 2.263631 1.552097 3.768257 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:2.0675,.3894,-1.2827;-4.3249,-1.7948,.9875;1.9037,.0034,2.2354;-2.0771,-3.1446,-1.1754;-2.4404,-3.0132,-2.0598;-.043,-1.3557,-.646;-.3722,-1.0409,.2262;-2.6746,-2.6447,-.5757;-.6836,-2.0529,-.9154;-3.4607,-1.5745,.6191;-3.548,-.6699,.2253;1.5921,-.8145,2.6758;.637,-.8341,2.478;-3.408,.9417,-.4289;-2.9219,1.406,.2821;-2.7362,.834,-1.1397;2.2244,-2.5697,.5806;2.1236,-2.024,1.3905;1.4582,-2.2836,.0444;-1.7847,2.0698,1.5631;-2.1065,2.5519,2.3346;-1.015,2.5858,1.2122;.3807,3.3593,.5705;.3878,3.2024,-.3953;1.1041,2.7858,.8989;-1.4097,.5347,-2.307;-.9118,-.121,-1.7798;-.8147,1.3094,-2.3373;2.3367,1.4692,1.2321;3.2432,1.7806,1.349;2.3008,1.0893,.3216;4.1675,-1.38,-.9606;4.3711,-1.9722,-1.6947;3.5422,-1.8836,-.3869;-1.1067,-.6003,1.8256;-1.326,.3565,1.7868;-1.9448,-1.0549,1.6123;.5687,2.5437,-2.1167;1.2567,1.8631,-1.9591;2.8798,-.1604,-1.3324;.8907,3.0851,-2.8481;1.3405,-.2515,-1.1557; 0.3542800 0.2811848 0.2359869 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= 1.05D-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 -1070.74377315646 -1070.74377316 1 1.067083784222e+03 -5.124879035863e+03 1.689719079761e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.07D+01 1.51D+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= 1.96D+00 1.46D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.93D-02 1.29D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.32D-05 5.31D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.52D-08 1.74D-05. 67 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.84D-11 6.80D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.35D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.707 1.325 157.210 -2.213 0.505 155.723 147.315 1.596 145.061 -2.164 0.647 145.032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14429.200S Tue Nov 5 06:31:41 2024 -19.13230 -19.12998 -19.12840 -19.12739 -19.12438 -19.12370 -19.12301 -19.12182 -19.11952 -19.11589 -19.11532 -19.11335 -19.11270 -19.11186 -1.03153 -1.02558 -1.02112 -1.02031 -1.01586 -1.01300 -1.00989 -1.00800 -1.00649 -1.00016 -0.99880 -0.99409 -0.99081 -0.98909 -0.55043 -0.54323 -0.53864 -0.53751 -0.53626 -0.53215 -0.53092 -0.52805 -0.52734 -0.52488 -0.52265 -0.51877 -0.51757 -0.51304 -0.44267 -0.44012 -0.42993 -0.42022 -0.41882 -0.40763 -0.40519 -0.40087 -0.39748 -0.39230 -0.38689 -0.38445 -0.38196 -0.36607 -0.33166 -0.32922 -0.32715 -0.32686 -0.32599 -0.32464 -0.32336 -0.32169 -0.31902 -0.31825 -0.31568 -0.31488 -0.31400 -0.31165 -0.00056 0.02737 0.03564 0.04236 0.05897 0.06515 0.06991 0.08012 0.08709 0.09640 0.10381 0.10575 0.11590 0.11710 0.12029 0.12380 0.12552 0.14284 0.14316 0.14675 0.14956 0.15578 0.16066 0.16588 0.16899 0.17156 0.17550 0.17916 0.18318 0.18561 0.19336 0.19759 0.20026 0.20239 0.20948 0.21242 0.21631 0.22378 0.22982 0.23156 0.23582 0.23891 0.24301 0.24892 0.25189 0.25206 0.25902 0.26001 0.26182 0.26646 0.26915 0.27112 0.27455 0.27774 0.28129 0.28253 0.28391 0.28719 0.29099 0.29459 0.29904 0.30070 0.30240 0.30920 0.31987 0.32381 0.33932 0.35478 0.36856 0.37170 0.38347 0.39272 0.41643 0.44206 0.45035 0.45555 0.46934 0.47354 0.47953 0.48758 0.50230 0.50521 0.51265 0.51759 0.52757 0.53420 0.53897 0.54164 0.55175 0.56211 0.56514 0.57431 0.57615 0.58574 0.59018 0.60106 0.60674 0.61118 0.61998 0.62786 0.63791 0.64374 0.65468 0.66700 0.67145 0.67685 0.69484 0.69830 0.70391 0.71295 0.71943 0.74178 0.93840 0.94322 0.94969 0.96517 0.97459 0.97978 0.98668 0.99309 0.99887 1.00455 1.00874 1.01453 1.01974 1.02908 1.03389 1.04061 1.04534 1.05025 1.05610 1.06299 1.06580 1.07010 1.07562 1.07870 1.08630 1.08751 1.09803 1.10219 1.11150 1.11224 1.11634 1.11868 1.13060 1.13806 1.14097 1.14822 1.15536 1.16313 1.17150 1.18937 1.20261 1.21910 1.23877 1.25336 1.25983 1.26888 1.27275 1.28303 1.28666 1.29135 1.30643 1.31109 1.31612 1.32602 1.33020 1.34046 1.34825 1.35615 1.36350 1.37357 1.38157 1.39064 1.39121 1.40399 1.40843 1.41299 1.42486 1.43575 1.44446 1.45291 1.46357 1.46670 1.47295 1.48600 1.48854 1.50620 1.51749 1.52918 1.54756 1.55194 1.55541 1.56467 1.56819 1.58979 1.60529 1.61146 1.62056 1.63893 1.64261 1.65233 1.65323 1.67066 1.67483 1.68581 1.69154 1.69839 1.71035 1.71232 1.73329 1.73955 1.75916 1.77361 1.78024 1.78590 1.80323 1.81257 1.81774 1.82268 1.84943 1.85755 1.87056 1.88126 2.03128 2.03514 2.03829 2.03969 2.05227 2.05589 2.18594 2.21031 2.23834 2.25406 2.27158 2.27549 2.29289 2.29790 2.31758 2.32500 2.34285 2.36555 2.36746 2.37221 2.38094 2.38603 2.41678 2.44297 2.44648 2.46449 2.49211 2.50187 2.54477 2.56141 2.57615 2.58648 2.60245 2.61062 2.67021 2.68618 2.69025 2.69510 2.70806 2.71938 2.72892 2.73218 2.74464 2.75218 2.75934 2.76744 2.78792 2.79835 2.81897 2.82749 2.83770 2.84614 2.86501 2.87365 2.89252 2.93691 3.07251 3.07666 3.07927 3.08523 3.08679 3.09002 3.09581 3.09861 3.10403 3.10866 3.11501 3.11969 3.12454 3.12765 3.13205 3.13592 3.14628 3.15131 3.15581 3.15883 3.16253 3.16953 3.17039 3.18503 3.18586 3.19210 3.19671 3.20945 3.30220 3.30980 3.31438 3.31702 3.32157 3.32586 3.35336 3.35495 3.35754 3.36531 3.37530 3.37889 3.38682 3.40576 3.68100 3.69076 3.69439 3.70540 3.71702 3.71901 3.73473 3.74133 3.75541 3.75915 3.76601 3.77547 3.78201 3.84135 3.89808 3.90604 3.91153 3.92818 3.93344 3.93848 3.93895 3.94925 3.95087 3.96304 3.96800 3.98054 4.00344 4.00768 5.00654 5.01650 5.02179 5.02574 5.03016 5.03946 5.04010 5.04586 5.05605 5.05835 5.08640 5.10853 5.13133 5.22201 5.36770 5.39389 5.39759 5.41184 5.41778 5.43728 5.45333 5.45774 5.46776 5.47902 5.50489 5.53431 5.54402 5.58924 5.64776 5.65658 5.66594 5.66863 5.68221 5.70393 5.70705 5.71161 5.71849 5.72550 5.75496 5.76390 5.77778 5.83496 49.87165 49.88637 49.90106 49.90718 49.91616 49.92110 49.92596 49.93569 49.94238 49.95045 49.95799 49.96932 49.97222 49.98667 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 -0.783268 0.349629 0.386962 -0.722084 0.314991 -0.818976 0.399190 0.409255 0.435699 -0.762008 0.406053 -0.757993 0.372145 -0.756905 0.377897 0.387087 -0.744977 0.380711 0.363536 -0.795052 0.346379 0.426638 -0.748760 0.375532 0.376459 -0.753519 0.357038 0.383555 -0.736050 0.331781 0.403352 -0.745880 0.322257 0.407078 -0.805273 0.422538 0.381219 -0.729686 0.386529 0.428203 0.356918 0.371801 -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 0.016737 0.002162 0.015913 -0.006327 0.001115 0.008079 -0.000731 -0.022035 0.003231 -0.012926 -0.000917 -0.016545 -0.001516 0.013762 0.00000 -4.48177283e-01 1.33253573e+00 -1.36675164e+00 1.58707244e+02 1.32546288e+00 1.57210310e+02 -2.21349013e+00 5.04659148e-01 1.55722617e+02 -8.9944 0.0002 0.0004 0.0010 1.1605 9.7183 32.4518 36.3032 42.4408 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 32.2951 36.1485 42.1369 47.8190 51.3876 55.9270 57.4763 62.1666 66.4004 71.0939 76.0241 85.9151 88.9263 97.8431 127.7800 131.4886 141.4002 166.5931 170.6383 174.6660 175.4029 177.8370 186.0930 192.3615 195.7393 202.6928 209.5638 218.5218 224.2312 231.4064 232.8915 243.8909 249.4407 256.6387 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/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 CONF81 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 1297.3647141722 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) -0.0459925196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.126531 0.000000 3.543054 6.602056 0.000000 5.447727 3.398955 6.114761 0.000000 5.701104 3.784470 6.813302 0.965196 0.000000 2.811527 4.603929 3.733523 2.760082 3.239481 0.000000 3.205416 4.095354 3.210533 3.049004 3.659707 0.983938 0.000000 5.673843 2.426839 5.989642 0.983136 1.547041 2.931181 2.918222 0.000000 3.697049 4.116662 4.566237 1.789159 2.306151 0.984454 1.557036 2.104654 0.000000 6.167224 0.964953 5.820639 2.756737 3.207386 3.650906 3.158789 1.786246 3.208700 0.000000 5.910125 1.565255 5.849398 3.201474 3.455337 3.676192 3.197378 2.303052 3.379122 0.990473 0.000000 4.164807 6.230725 0.979876 5.807170 6.597082 3.741705 3.148042 5.667972 4.428207 5.508014 5.696155 0.000000 4.205479 5.269233 1.537840 5.104037 5.900044 3.239325 2.476208 4.854830 3.839830 4.560121 4.755575 0.975557 0.000000 5.569045 3.214900 6.016099 4.361886 4.385986 4.080194 3.684523 3.663511 4.077532 2.726263 1.744956 6.141998 5.288202 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5.330194 4.512363 5.983074 5.813044 4.669541 4.111878 5.012826 4.360277 3.453137 2.488178 3.926700 6.932824 6.302636 6.429166 0.964995 0.000000 4.533308 5.495088 4.029270 6.298123 6.639824 4.464652 3.812971 5.771398 5.114150 4.862297 4.241455 4.527869 4.003396 3.335097 2.427653 3.400458 6.121487 5.579691 5.584977 0.990894 1.565955 0.000000 3.885831 6.991575 4.043972 7.168638 7.448897 4.887751 4.477428 6.833477 5.712494 6.253152 5.638148 4.829178 4.613997 4.604125 3.847893 4.360882 6.209081 5.717489 5.768859 2.708778 3.154435 1.719966 0.000000 3.394391 7.006748 4.410474 6.853384 7.028771 4.585258 4.355436 6.602989 5.388598 6.217680 5.556150 5.197876 4.960964 4.418158 3.826304 3.990403 6.135394 5.789400 5.606702 3.136577 3.754615 2.220864 0.978412 0.000000 3.380874 7.103783 3.188599 7.042132 7.412544 4.566604 4.156379 6.778094 5.468124 6.318860 5.834161 4.044471 3.976811 5.051984 4.300366 4.765865 5.480681 4.941111 5.153038 3.049439 3.524717 2.151457 0.979839 1.536751 0.000000 3.627800 4.977852 5.647549 3.906811 3.702835 2.863646 3.158497 3.834811 3.026463 4.149395 3.526443 5.971560 5.381298 2.772316 3.122405 1.792139 5.584082 5.718627 4.657958 4.180284 5.108755 4.092414 4.411775 3.741995 4.654503 0.000000 3.063298 4.701996 4.905594 3.296229 3.283247 1.888076 2.271876 3.305449 2.128723 3.789995 3.357213 5.157796 4.586468 3.030630 3.259380 2.156408 4.626359 4.783926 3.690711 4.091017 5.049759 4.036060 4.393965 3.827688 4.437205 0.977646 0.000000 3.203930 5.745639 5.477685 4.773023 4.626534 3.249406 3.505887 4.711390 3.652948 4.904972 4.237391 5.952705 5.467034 3.240701 3.363200 2.313556 5.726887 5.800113 4.873159 4.090500 5.003942 3.777360 3.753133 2.966634 4.041577 0.977314 1.538287 0.000000 2.750084 7.422315 1.828272 6.823809 7.331423 4.143656 3.827621 6.730903 5.112660 6.576478 6.341853 2.802540 3.121914 6.003212 5.344126 5.635921 4.092702 3.503237 4.033073 4.178097 4.704195 3.532888 2.799306 3.074188 1.834039 5.237766 4.706730 4.764170 0.000000 3.200594 8.377973 2.395430 7.676903 8.179486 4.961328 4.721500 7.635923 5.936566 7.532057 7.306704 3.349808 3.860485 6.935625 6.267973 6.545479 4.533614 3.966053 4.626582 5.040803 5.494119 4.335860 3.360410 3.635587 2.406003 6.047162 5.538022 5.502467 0.965588 0.000000 1.765781 7.256808 2.235985 6.271507 6.706727 3.522347 3.419296 6.285023 4.506641 6.354452 6.108356 3.109561 3.334317 5.759746 5.232443 5.250881 3.668965 3.296412 3.487504 4.381124 5.061177 3.745329 2.983546 2.939155 2.154880 4.580878 4.025073 4.101685 0.987309 1.556195 0.000000 2.764869 8.722843 4.153695 6.492605 6.894903 4.222251 4.704485 6.968577 4.897721 7.792453 7.838289 4.491807 4.958462 7.941028 7.717872 7.252215 2.750712 3.181214 3.027591 7.327966 8.104376 6.878038 6.256566 5.966905 5.495082 6.048429 5.296721 5.826629 4.034590 4.022185 3.350507 0.000000 3.324672 9.102028 5.043512 6.574437 6.900293 4.578662 5.201565 7.165628 5.115076 8.176135 8.251930 5.307067 5.714046 8.402770 8.276958 7.661369 3.184746 3.817449 3.406789 8.052658 8.869154 7.631260 7.034104 6.658184 6.327586 6.330635 5.598518 6.170389 4.954623 4.961803 4.209996 0.964886 0.000000 2.853768 7.986724 3.622419 5.812682 6.313949 3.633050 4.050716 6.265985 4.262043 7.081495 7.219279 3.784968 4.212945 7.502556 7.283784 6.882608 1.772918 2.278421 2.165314 6.914328 7.680341 6.580372 6.196743 5.984816 5.422261 5.835765 4.988492 5.742953 3.913553 4.065602 3.298661 0.986850 1.550966 0.000000 4.551520 3.533582 3.097610 4.052266 4.764188 2.794745 1.814282 3.521921 3.130829 2.818895 2.919876 2.837632 1.876356 3.571590 3.114852 3.674965 4.065082 3.556824 3.547556 2.767283 3.345863 3.245896 4.412033 4.650404 4.148675 4.296290 3.642286 4.589280 4.061017 4.981674 4.089925 6.015631 6.654404 5.306024 0.000000 4.575891 3.776251 3.279848 4.647115 5.233815 3.239717 2.301693 4.050507 3.676882 3.106296 2.903237 3.267562 2.397628 3.096176 2.431531 3.283440 4.756358 4.209914 4.214014 1.787725 2.393569 2.323133 3.661913 3.974693 3.548989 4.098500 3.622131 4.263498 3.868001 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3.859687 2.624979 4.470707 4.947580 4.661899 5.096810 4.792910 5.614188 0.980512 0.000000 0.982192 7.743517 3.702563 5.788010 6.080539 3.231527 3.712198 6.131550 4.056314 6.783120 6.633478 4.260527 4.472488 6.447273 6.222599 5.706674 3.145474 3.385135 2.902454 5.925873 6.757734 5.402488 4.717484 4.289162 4.100240 4.453454 3.818186 4.101162 3.086640 3.330060 2.152332 1.812069 2.374369 2.074187 5.104785 5.261728 5.722637 3.642635 2.668692 0.000000 3.331978 8.107276 6.030393 7.100306 6.993309 5.043953 5.298137 7.120746 5.710751 7.257277 6.576283 6.798027 6.617529 5.378176 5.210921 4.597861 6.746238 6.751947 6.124620 5.258091 6.010677 4.513028 3.467269 2.506617 3.765054 3.476912 3.830062 2.514387 4.620678 4.985221 4.002327 5.851242 6.246556 6.146257 6.278121 5.817343 6.713793 0.965210 1.554867 4.097249 0.000000 0.977414 6.250796 3.446975 4.477756 4.768659 1.842025 2.337992 4.710070 2.720275 5.286973 5.097034 3.880782 3.746676 4.949757 4.794067 4.218833 3.028160 3.199660 2.362856 4.748417 5.650057 4.382477 4.115664 3.662724 3.674548 3.083434 2.340887 2.911635 3.107199 3.744708 2.214022 3.050080 3.526406 2.846396 3.872771 4.017230 4.370411 3.054968 2.263631 1.552097 3.768257 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:2.0675,.3894,-1.2827;-4.3249,-1.7948,.9875;1.9037,.0034,2.2354;-2.0771,-3.1446,-1.1754;-2.4404,-3.0132,-2.0598;-.043,-1.3557,-.646;-.3722,-1.0409,.2262;-2.6746,-2.6447,-.5757;-.6836,-2.0529,-.9154;-3.4607,-1.5745,.6191;-3.548,-.6699,.2253;1.5921,-.8145,2.6758;.637,-.8341,2.478;-3.408,.9417,-.4289;-2.9219,1.406,.2821;-2.7362,.834,-1.1397;2.2244,-2.5697,.5806;2.1236,-2.024,1.3905;1.4582,-2.2836,.0444;-1.7847,2.0698,1.5631;-2.1065,2.5519,2.3346;-1.015,2.5858,1.2122;.3807,3.3593,.5705;.3878,3.2024,-.3953;1.1041,2.7858,.8989;-1.4097,.5347,-2.307;-.9118,-.121,-1.7798;-.8147,1.3094,-2.3373;2.3367,1.4692,1.2321;3.2432,1.7806,1.349;2.3008,1.0893,.3216;4.1675,-1.38,-.9606;4.3711,-1.9722,-1.6947;3.5422,-1.8836,-.3869;-1.1067,-.6003,1.8256;-1.326,.3565,1.7868;-1.9448,-1.0549,1.6123;.5687,2.5437,-2.1167;1.2567,1.8631,-1.9591;2.8798,-.1604,-1.3324;.8907,3.0851,-2.8481;1.3405,-.2515,-1.1557; 0.3542800 0.2811848 0.2359869 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= 1.05D-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 -1070.74377315648 -1070.74377316 1 1.067083753527e+03 -5.124879025867e+03 1.689719100459e+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. PT186.400S Tue Nov 5 06:32:06 2024 -19.13230 -19.12998 -19.12840 -19.12739 -19.12438 -19.12370 -19.12301 -19.12182 -19.11952 -19.11589 -19.11531 -19.11335 -19.11270 -19.11186 -1.03153 -1.02558 -1.02112 -1.02031 -1.01586 -1.01300 -1.00989 -1.00800 -1.00649 -1.00016 -0.99880 -0.99409 -0.99081 -0.98909 -0.55043 -0.54322 -0.53864 -0.53751 -0.53626 -0.53215 -0.53092 -0.52805 -0.52734 -0.52488 -0.52265 -0.51877 -0.51757 -0.51304 -0.44267 -0.44012 -0.42993 -0.42022 -0.41882 -0.40763 -0.40519 -0.40087 -0.39748 -0.39230 -0.38689 -0.38445 -0.38196 -0.36607 -0.33166 -0.32922 -0.32715 -0.32686 -0.32599 -0.32464 -0.32336 -0.32169 -0.31902 -0.31825 -0.31568 -0.31488 -0.31400 -0.31165 -0.00056 0.02737 0.03564 0.04236 0.05897 0.06515 0.06991 0.08012 0.08709 0.09640 0.10381 0.10575 0.11590 0.11710 0.12029 0.12380 0.12552 0.14284 0.14316 0.14675 0.14956 0.15578 0.16066 0.16588 0.16899 0.17156 0.17550 0.17916 0.18318 0.18561 0.19336 0.19759 0.20026 0.20239 0.20948 0.21242 0.21631 0.22378 0.22982 0.23156 0.23582 0.23891 0.24301 0.24892 0.25189 0.25206 0.25902 0.26001 0.26182 0.26646 0.26915 0.27112 0.27455 0.27774 0.28129 0.28253 0.28391 0.28719 0.29099 0.29459 0.29904 0.30070 0.30240 0.30920 0.31987 0.32381 0.33932 0.35478 0.36856 0.37170 0.38347 0.39272 0.41643 0.44206 0.45035 0.45555 0.46934 0.47354 0.47953 0.48758 0.50230 0.50521 0.51265 0.51759 0.52757 0.53420 0.53897 0.54164 0.55175 0.56211 0.56514 0.57431 0.57615 0.58574 0.59018 0.60106 0.60674 0.61118 0.61998 0.62786 0.63791 0.64374 0.65468 0.66700 0.67145 0.67685 0.69484 0.69830 0.70391 0.71295 0.71943 0.74178 0.93840 0.94322 0.94969 0.96517 0.97459 0.97978 0.98668 0.99309 0.99887 1.00455 1.00874 1.01453 1.01974 1.02908 1.03389 1.04061 1.04534 1.05025 1.05610 1.06299 1.06580 1.07010 1.07562 1.07870 1.08630 1.08751 1.09803 1.10219 1.11150 1.11224 1.11634 1.11868 1.13060 1.13806 1.14097 1.14822 1.15536 1.16313 1.17150 1.18937 1.20261 1.21910 1.23877 1.25336 1.25983 1.26888 1.27275 1.28303 1.28666 1.29135 1.30643 1.31109 1.31612 1.32602 1.33020 1.34046 1.34825 1.35615 1.36350 1.37357 1.38157 1.39064 1.39121 1.40399 1.40843 1.41299 1.42486 1.43575 1.44446 1.45291 1.46357 1.46670 1.47295 1.48600 1.48854 1.50620 1.51749 1.52918 1.54756 1.55194 1.55541 1.56467 1.56819 1.58979 1.60529 1.61146 1.62056 1.63893 1.64261 1.65233 1.65323 1.67066 1.67483 1.68581 1.69154 1.69839 1.71035 1.71232 1.73329 1.73955 1.75916 1.77361 1.78024 1.78590 1.80323 1.81257 1.81774 1.82268 1.84943 1.85755 1.87056 1.88126 2.03128 2.03514 2.03829 2.03969 2.05227 2.05589 2.18594 2.21031 2.23834 2.25406 2.27158 2.27549 2.29289 2.29790 2.31758 2.32500 2.34285 2.36555 2.36746 2.37221 2.38094 2.38603 2.41678 2.44297 2.44648 2.46449 2.49211 2.50187 2.54477 2.56141 2.57615 2.58648 2.60245 2.61062 2.67021 2.68618 2.69025 2.69510 2.70806 2.71938 2.72892 2.73218 2.74464 2.75218 2.75934 2.76744 2.78792 2.79835 2.81897 2.82749 2.83770 2.84614 2.86501 2.87365 2.89252 2.93691 3.07251 3.07666 3.07927 3.08523 3.08679 3.09002 3.09581 3.09861 3.10403 3.10866 3.11501 3.11969 3.12454 3.12765 3.13205 3.13592 3.14628 3.15131 3.15581 3.15883 3.16253 3.16953 3.17039 3.18503 3.18586 3.19210 3.19671 3.20945 3.30220 3.30980 3.31438 3.31702 3.32157 3.32586 3.35336 3.35495 3.35754 3.36531 3.37530 3.37889 3.38682 3.40576 3.68100 3.69076 3.69439 3.70540 3.71702 3.71901 3.73473 3.74133 3.75541 3.75915 3.76601 3.77547 3.78201 3.84135 3.89808 3.90604 3.91153 3.92818 3.93344 3.93848 3.93895 3.94925 3.95087 3.96304 3.96800 3.98054 4.00344 4.00768 5.00654 5.01650 5.02179 5.02574 5.03016 5.03946 5.04010 5.04586 5.05605 5.05835 5.08640 5.10853 5.13133 5.22201 5.36770 5.39389 5.39759 5.41184 5.41778 5.43728 5.45333 5.45774 5.46776 5.47902 5.50489 5.53431 5.54402 5.58924 5.64776 5.65658 5.66594 5.66863 5.68221 5.70393 5.70705 5.71161 5.71849 5.72550 5.75496 5.76390 5.77778 5.83496 49.87165 49.88637 49.90106 49.90718 49.91616 49.92110 49.92596 49.93569 49.94238 49.95045 49.95800 49.96932 49.97222 49.98667 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 -0.783267 0.349628 0.386962 -0.722084 0.314991 -0.818976 0.399190 0.409255 0.435699 -0.762008 0.406053 -0.757993 0.372145 -0.756905 0.377897 0.387087 -0.744976 0.380710 0.363535 -0.795052 0.346379 0.426638 -0.748760 0.375531 0.376459 -0.753518 0.357037 0.383555 -0.736050 0.331781 0.403352 -0.745880 0.322257 0.407078 -0.805273 0.422538 0.381219 -0.729686 0.386529 0.428203 0.356918 0.371801 -0.00000 -1.1392 3.3870 -3.4739 4.9837 -89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001 8.6360 -10.2563 1.6204 19.3240 -24.2326 9.2001 -45.7460 47.9337 -54.1372 -3.0384 -18.3435 16.9653 -7.6646 35.2157 -42.6540 1.8789 -2877.9431 -2533.5416 -1410.5739 348.6001 -231.5242 14.3648 -51.1022 -196.2913 66.3708 -735.7688 -602.9384 -389.8969 155.1071 -133.4499 43.9765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7437732 RMSD=3.042e-09 Dipole=-0.5182272,1.0072478,1.6004421 Quadrupole=20.8257103,0.2966323,-21.1223425,-7.8136741,-1.2325989,-11.209139 PG=C01 [X(H28O14)] 0 -2.3371431826 0.6938721025 -0.3619805218 0 3.642765311 -2.6009297101 1.6806712152 0 0.1855644496 0.7326262787 -2.8494842639 0 0.4250760371 -3.6591178376 1.3985174831 0 0.0836433425 -3.7292266128 2.2985796446 0 -0.5231143728 -1.395894175 0.1348698586 0 0.3421488525 -1.0571455277 -0.1887099052 0 1.3088479698 -3.2385620066 1.4914495236 0 -0.3063431783 -2.2508679052 0.5721103077 0 2.7856970576 -2.2356998363 1.4293225937 0 2.648147782 -1.4336104124 1.9939192568 0 0.6483623863 -0.0721718106 -3.162971373 0 1.1945244295 -0.3370723568 -2.3992656694 0 2.2240157658 0.0696887531 2.7717853074 0 2.4052100865 0.7205858338 2.0640417668 0 1.2415678916 0.0304296688 2.8075889484 0 -1.3967452575 -1.8862358424 -2.5326176136 0 -0.7198082017 -1.2797740625 -2.9041740188 0 -1.1958278077 -1.8557341427 -1.576033382 0 2.5302329637 1.7871887992 0.5735672212 0 3.3338650867 2.2762472414 0.3585952313 0 1.7768151485 2.4180879103 0.4462943584 0 0.3937580902 3.4048910532 0.1786114068 0 -0.292668654 3.1319983075 0.8202012901 0 0.0565999451 3.060841952 -0.6746407374 0 -0.5418230105 -0.1005114069 2.6887106059 0 -0.5862897472 -0.550588517 1.8219668924 0 -0.9272497408 0.7803861758 2.5137604995 0 -0.7020139403 2.1184626411 -2.0530913669 0 -1.2460027209 2.6432465113 -2.6539562477 0 -1.3373045606 1.6275334256 -1.47848429 0 -3.7616637813 -0.4861672758 -2.4169130746 0 -4.4635323431 -1.1038854727 -2.1785653705 0 -2.9564311562 -1.0432850308 -2.5397685521 0 2.0116467619 -0.5978716091 -0.7304312116 0 2.2187902266 0.2692420803 -0.3179485091 0 2.4283523394 -1.2573470158 -0.1421997114 0 -1.6673144729 2.3188728978 1.7578461267 0 -2.1060029641 1.8414767115 1.0222851009 0 -2.9980845145 0.3450616991 -0.9993101696 0 -2.3611740844 2.8220970742 2.2016416159 0 -1.7793991397 -0.0761293196 -0.1353606652 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3371,.6939,-.362;3.6428,-2.6009,1.6807;.1856,.7326,-2.8495;.4251,-3.6591,1.3985;.0836,-3.7292,2.2986;-.5231,-1.3959,.1349;.3421,-1.0571,-.1887;1.3088,-3.2386,1.4914;-.3063,-2.2509,.5721;2.7857,-2.2357,1.4293;2.6481,-1.4336,1.9939;.6484,-.0722,-3.163;1.1945,-.3371,-2.3993;2.224,.0697,2.7718;2.4052,.7206,2.064;1.2416,.0304,2.8076;-1.3967,-1.8862,-2.5326;-.7198,-1.2798,-2.9042;-1.1958,-1.8557,-1.576;2.5302,1.7872,.5736;3.3339,2.2762,.3586;1.7768,2.4181,.4463;.3938,3.4049,.1786;-.2927,3.132,.8202;.0566,3.0608,-.6746;-.5418,-.1005,2.6887;-.5863,-.5506,1.822;-.9273,.7804,2.5138;-.702,2.1185,-2.0531;-1.246,2.6432,-2.654;-1.3373,1.6275,-1.4785;-3.7617,-.4862,-2.4169;-4.4635,-1.1039,-2.1786;-2.9564,-1.0433,-2.5398;2.0116,-.5979,-.7304;2.2188,.2692,-.3179;2.4284,-1.2573,-.1422;-1.6673,2.3189,1.7578;-2.106,1.8415,1.0223;-2.9981,.3451,-.9993;-2.3612,2.8221,2.2016;-1.7794,-.0761,-.1354; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/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 CONF81 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 1297.3647141722 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) -0.0459925196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.126531 0.000000 3.543054 6.602056 0.000000 5.447727 3.398955 6.114761 0.000000 5.701104 3.784470 6.813302 0.965196 0.000000 2.811527 4.603929 3.733523 2.760082 3.239481 0.000000 3.205416 4.095354 3.210533 3.049004 3.659707 0.983938 0.000000 5.673843 2.426839 5.989642 0.983136 1.547041 2.931181 2.918222 0.000000 3.697049 4.116662 4.566237 1.789159 2.306151 0.984454 1.557036 2.104654 0.000000 6.167224 0.964953 5.820639 2.756737 3.207386 3.650906 3.158789 1.786246 3.208700 0.000000 5.910125 1.565255 5.849398 3.201474 3.455337 3.676192 3.197378 2.303052 3.379122 0.990473 0.000000 4.164807 6.230725 0.979876 5.807170 6.597082 3.741705 3.148042 5.667972 4.428207 5.508014 5.696155 0.000000 4.205479 5.269233 1.537840 5.104037 5.900044 3.239325 2.476208 4.854830 3.839830 4.560121 4.755575 0.975557 0.000000 5.569045 3.214900 6.016099 4.361886 4.385986 4.080194 3.684523 3.663511 4.077532 2.726263 1.744956 6.141998 5.288202 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5.650057 4.382477 4.115664 3.662724 3.674548 3.083434 2.340887 2.911635 3.107199 3.744708 2.214022 3.050080 3.526406 2.846396 3.872771 4.017230 4.370411 3.054968 2.263631 1.552097 3.768257 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:2.0675,.3894,-1.2827;-4.3249,-1.7948,.9875;1.9037,.0034,2.2354;-2.0771,-3.1446,-1.1754;-2.4404,-3.0132,-2.0598;-.043,-1.3557,-.646;-.3722,-1.0409,.2262;-2.6746,-2.6447,-.5757;-.6836,-2.0529,-.9154;-3.4607,-1.5745,.6191;-3.548,-.6699,.2253;1.5921,-.8145,2.6758;.637,-.8341,2.478;-3.408,.9417,-.4289;-2.9219,1.406,.2821;-2.7362,.834,-1.1397;2.2244,-2.5697,.5806;2.1236,-2.024,1.3905;1.4582,-2.2836,.0444;-1.7847,2.0698,1.5631;-2.1065,2.5519,2.3346;-1.015,2.5858,1.2122;.3807,3.3593,.5705;.3878,3.2024,-.3953;1.1041,2.7858,.8989;-1.4097,.5347,-2.307;-.9118,-.121,-1.7798;-.8147,1.3094,-2.3373;2.3367,1.4692,1.2321;3.2432,1.7806,1.349;2.3008,1.0893,.3216;4.1675,-1.38,-.9606;4.3711,-1.9722,-1.6947;3.5422,-1.8836,-.3869;-1.1067,-.6003,1.8256;-1.326,.3565,1.7868;-1.9448,-1.0549,1.6123;.5687,2.5437,-2.1167;1.2567,1.8631,-1.9591;2.8798,-.1604,-1.3324;.8907,3.0851,-2.8481;1.3405,-.2515,-1.1557; 0.3542800 0.2811848 0.2359869 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= 1.05D-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 -1070.74377315648 -1070.74377316 1 1.067083753527e+03 -5.124879025867e+03 1.689719100459e+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. PT11247.600S Tue Nov 5 06:58:59 2024 -19.13230 -19.12998 -19.12840 -19.12739 -19.12438 -19.12370 -19.12301 -19.12182 -19.11952 -19.11589 -19.11531 -19.11335 -19.11270 -19.11186 -1.03153 -1.02558 -1.02112 -1.02031 -1.01586 -1.01300 -1.00989 -1.00800 -1.00649 -1.00016 -0.99880 -0.99409 -0.99081 -0.98909 -0.55043 -0.54322 -0.53864 -0.53751 -0.53626 -0.53215 -0.53092 -0.52805 -0.52734 -0.52488 -0.52265 -0.51877 -0.51757 -0.51304 -0.44267 -0.44012 -0.42993 -0.42022 -0.41882 -0.40763 -0.40519 -0.40087 -0.39748 -0.39230 -0.38689 -0.38445 -0.38196 -0.36607 -0.33166 -0.32922 -0.32715 -0.32686 -0.32599 -0.32464 -0.32336 -0.32169 -0.31902 -0.31825 -0.31568 -0.31488 -0.31400 -0.31165 -0.00056 0.02737 0.03564 0.04236 0.05897 0.06515 0.06991 0.08012 0.08709 0.09640 0.10381 0.10575 0.11590 0.11710 0.12029 0.12380 0.12552 0.14284 0.14316 0.14675 0.14956 0.15578 0.16066 0.16588 0.16899 0.17156 0.17550 0.17916 0.18318 0.18561 0.19336 0.19759 0.20026 0.20239 0.20948 0.21242 0.21631 0.22378 0.22982 0.23156 0.23582 0.23891 0.24301 0.24892 0.25189 0.25206 0.25902 0.26001 0.26182 0.26646 0.26915 0.27112 0.27455 0.27774 0.28129 0.28253 0.28391 0.28719 0.29099 0.29459 0.29904 0.30070 0.30240 0.30920 0.31987 0.32381 0.33932 0.35478 0.36856 0.37170 0.38347 0.39272 0.41643 0.44206 0.45035 0.45555 0.46934 0.47354 0.47953 0.48758 0.50230 0.50521 0.51265 0.51759 0.52757 0.53420 0.53897 0.54164 0.55175 0.56211 0.56514 0.57431 0.57615 0.58574 0.59018 0.60106 0.60674 0.61118 0.61998 0.62786 0.63791 0.64374 0.65468 0.66700 0.67145 0.67685 0.69484 0.69830 0.70391 0.71295 0.71943 0.74178 0.93840 0.94322 0.94969 0.96517 0.97459 0.97978 0.98668 0.99309 0.99887 1.00455 1.00874 1.01453 1.01974 1.02908 1.03389 1.04061 1.04534 1.05025 1.05610 1.06299 1.06580 1.07010 1.07562 1.07870 1.08630 1.08751 1.09803 1.10219 1.11150 1.11224 1.11634 1.11868 1.13060 1.13806 1.14097 1.14822 1.15536 1.16313 1.17150 1.18937 1.20261 1.21910 1.23877 1.25336 1.25983 1.26888 1.27275 1.28303 1.28666 1.29135 1.30643 1.31109 1.31612 1.32602 1.33020 1.34046 1.34825 1.35615 1.36350 1.37357 1.38157 1.39064 1.39121 1.40399 1.40843 1.41299 1.42486 1.43575 1.44446 1.45291 1.46357 1.46670 1.47295 1.48600 1.48854 1.50620 1.51749 1.52918 1.54756 1.55194 1.55541 1.56467 1.56819 1.58979 1.60529 1.61146 1.62056 1.63893 1.64261 1.65233 1.65323 1.67066 1.67483 1.68581 1.69154 1.69839 1.71035 1.71232 1.73329 1.73955 1.75916 1.77361 1.78024 1.78590 1.80323 1.81257 1.81774 1.82268 1.84943 1.85755 1.87056 1.88126 2.03128 2.03514 2.03829 2.03969 2.05227 2.05589 2.18594 2.21031 2.23834 2.25406 2.27158 2.27549 2.29289 2.29790 2.31758 2.32500 2.34285 2.36555 2.36746 2.37221 2.38094 2.38603 2.41678 2.44297 2.44648 2.46449 2.49211 2.50187 2.54477 2.56141 2.57615 2.58648 2.60245 2.61062 2.67021 2.68618 2.69025 2.69510 2.70806 2.71938 2.72892 2.73218 2.74464 2.75218 2.75934 2.76744 2.78792 2.79835 2.81897 2.82749 2.83770 2.84614 2.86501 2.87365 2.89252 2.93691 3.07251 3.07666 3.07927 3.08523 3.08679 3.09002 3.09581 3.09861 3.10403 3.10866 3.11501 3.11969 3.12454 3.12765 3.13205 3.13592 3.14628 3.15131 3.15581 3.15883 3.16253 3.16953 3.17039 3.18503 3.18586 3.19210 3.19671 3.20945 3.30220 3.30980 3.31438 3.31702 3.32157 3.32586 3.35336 3.35495 3.35754 3.36531 3.37530 3.37889 3.38682 3.40576 3.68100 3.69076 3.69439 3.70540 3.71702 3.71901 3.73473 3.74133 3.75541 3.75915 3.76601 3.77547 3.78201 3.84135 3.89808 3.90604 3.91153 3.92818 3.93344 3.93848 3.93895 3.94925 3.95087 3.96304 3.96800 3.98054 4.00344 4.00768 5.00654 5.01650 5.02179 5.02574 5.03016 5.03946 5.04010 5.04586 5.05605 5.05835 5.08640 5.10853 5.13133 5.22201 5.36770 5.39389 5.39759 5.41184 5.41778 5.43728 5.45333 5.45774 5.46776 5.47902 5.50489 5.53431 5.54402 5.58924 5.64776 5.65658 5.66594 5.66863 5.68221 5.70393 5.70705 5.71161 5.71849 5.72550 5.75496 5.76390 5.77778 5.83496 49.87165 49.88637 49.90106 49.90718 49.91616 49.92110 49.92596 49.93569 49.94238 49.95045 49.95800 49.96932 49.97222 49.98667 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 -0.783267 0.349628 0.386962 -0.722084 0.314991 -0.818976 0.399190 0.409255 0.435699 -0.762008 0.406053 -0.757993 0.372145 -0.756905 0.377897 0.387087 -0.744976 0.380710 0.363535 -0.795052 0.346379 0.426638 -0.748760 0.375531 0.376459 -0.753518 0.357037 0.383555 -0.736050 0.331781 0.403352 -0.745880 0.322257 0.407078 -0.805273 0.422538 0.381219 -0.729686 0.386529 0.428203 0.356918 0.371801 -0.00000 -1.1392 3.3870 -3.4739 4.9837 -89.4366 -108.3289 -96.4521 19.3240 -24.2326 9.2001 8.6360 -10.2563 1.6204 19.3240 -24.2326 9.2001 -45.7460 47.9337 -54.1372 -3.0384 -18.3435 16.9653 -7.6646 35.2157 -42.6540 1.8789 -2877.9431 -2533.5416 -1410.5739 348.6001 -231.5242 14.3648 -51.1022 -196.2913 66.3708 -735.7688 -602.9384 -389.8969 155.1071 -133.4499 43.9765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF81water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7437732 RMSD=3.042e-09 Dipole=-0.5182272,1.0072478,1.6004421 Quadrupole=20.8257103,0.2966323,-21.1223425,-7.8136741,-1.2325989,-11.209139 PG=C01 [X(H28O14)] 0 -2.3371431826 0.6938721025 -0.3619805218 0 3.642765311 -2.6009297101 1.6806712152 0 0.1855644496 0.7326262787 -2.8494842639 0 0.4250760371 -3.6591178376 1.3985174831 0 0.0836433425 -3.7292266128 2.2985796446 0 -0.5231143728 -1.395894175 0.1348698586 0 0.3421488525 -1.0571455277 -0.1887099052 0 1.3088479698 -3.2385620066 1.4914495236 0 -0.3063431783 -2.2508679052 0.5721103077 0 2.7856970576 -2.2356998363 1.4293225937 0 2.648147782 -1.4336104124 1.9939192568 0 0.6483623863 -0.0721718106 -3.162971373 0 1.1945244295 -0.3370723568 -2.3992656694 0 2.2240157658 0.0696887531 2.7717853074 0 2.4052100865 0.7205858338 2.0640417668 0 1.2415678916 0.0304296688 2.8075889484 0 -1.3967452575 -1.8862358424 -2.5326176136 0 -0.7198082017 -1.2797740625 -2.9041740188 0 -1.1958278077 -1.8557341427 -1.576033382 0 2.5302329637 1.7871887992 0.5735672212 0 3.3338650867 2.2762472414 0.3585952313 0 1.7768151485 2.4180879103 0.4462943584 0 0.3937580902 3.4048910532 0.1786114068 0 -0.292668654 3.1319983075 0.8202012901 0 0.0565999451 3.060841952 -0.6746407374 0 -0.5418230105 -0.1005114069 2.6887106059 0 -0.5862897472 -0.550588517 1.8219668924 0 -0.9272497408 0.7803861758 2.5137604995 0 -0.7020139403 2.1184626411 -2.0530913669 0 -1.2460027209 2.6432465113 -2.6539562477 0 -1.3373045606 1.6275334256 -1.47848429 0 -3.7616637813 -0.4861672758 -2.4169130746 0 -4.4635323431 -1.1038854727 -2.1785653705 0 -2.9564311562 -1.0432850308 -2.5397685521 0 2.0116467619 -0.5978716091 -0.7304312116 0 2.2187902266 0.2692420803 -0.3179485091 0 2.4283523394 -1.2573470158 -0.1421997114 0 -1.6673144729 2.3188728978 1.7578461267 0 -2.1060029641 1.8414767115 1.0222851009 0 -2.9980845145 0.3450616991 -0.9993101696 0 -2.3611740844 2.8220970742 2.2016416159 0 -1.7793991397 -0.0761293196 -0.1353606652 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3371,.6939,-.362;3.6428,-2.6009,1.6807;.1856,.7326,-2.8495;.4251,-3.6591,1.3985;.0836,-3.7292,2.2986;-.5231,-1.3959,.1349;.3421,-1.0571,-.1887;1.3088,-3.2386,1.4914;-.3063,-2.2509,.5721;2.7857,-2.2357,1.4293;2.6481,-1.4336,1.9939;.6484,-.0722,-3.163;1.1945,-.3371,-2.3993;2.224,.0697,2.7718;2.4052,.7206,2.064;1.2416,.0304,2.8076;-1.3967,-1.8862,-2.5326;-.7198,-1.2798,-2.9042;-1.1958,-1.8557,-1.576;2.5302,1.7872,.5736;3.3339,2.2762,.3586;1.7768,2.4181,.4463;.3938,3.4049,.1786;-.2927,3.132,.8202;.0566,3.0608,-.6746;-.5418,-.1005,2.6887;-.5863,-.5506,1.822;-.9273,.7804,2.5138;-.702,2.1185,-2.0531;-1.246,2.6432,-2.654;-1.3373,1.6275,-1.4785;-3.7617,-.4862,-2.4169;-4.4635,-1.1039,-2.1786;-2.9564,-1.0433,-2.5398;2.0116,-.5979,-.7304;2.2188,.2692,-.3179;2.4284,-1.2573,-.1422;-1.6673,2.3189,1.7578;-2.106,1.8415,1.0223;-2.9981,.3451,-.9993;-2.3612,2.8221,2.2016;-1.7794,-.0761,-.1354; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF81/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 CONF81 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 1297.3647141722 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) -0.0459925196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.126531 0.000000 3.543054 6.602056 0.000000 5.447727 3.398955 6.114761 0.000000 5.701104 3.784470 6.813302 0.965196 0.000000 2.811527 4.603929 3.733523 2.760082 3.239481 0.000000 3.205416 4.095354 3.210533 3.049004 3.659707 0.983938 0.000000 5.673843 2.426839 5.989642 0.983136 1.547041 2.931181 2.918222 0.000000 3.697049 4.116662 4.566237 1.789159 2.306151 0.984454 1.557036 2.104654 0.000000 6.167224 0.964953 5.820639 2.756737 3.207386 3.650906 3.158789 1.786246 3.208700 0.000000 5.910125 1.565255 5.849398 3.201474 3.455337 3.676192 3.197378 2.303052 3.379122 0.990473 0.000000 4.164807 6.230725 0.979876 5.807170 6.597082 3.741705 3.148042 5.667972 4.428207 5.508014 5.696155 0.000000 4.205479 5.269233 1.537840 5.104037 5.900044 3.239325 2.476208 4.854830 3.839830 4.560121 4.755575 0.975557 0.000000 5.569045 3.214900 6.016099 4.361886 4.385986 4.080194 3.684523 3.663511 4.077532 2.726263 1.744956 6.141998 5.288202 0.000000 5.326933 3.565246 5.391633 4.852387 5.024491 4.095885 3.534323 4.147858 4.290445 3.047501 2.168985 5.571054 4.743998 0.978468 0.000000 4.826334 3.736274 5.797474 4.032977 3.966723 3.505985 3.312036 3.524636 3.549326 3.069087 2.187222 6.000834 5.220020 0.983884 1.543775 0.000000 3.500424 6.607515 3.076125 4.681449 5.378534 2.849413 3.033982 5.034097 3.310781 5.771648 6.087328 2.805466 3.021981 6.713586 6.509966 6.257165 0.000000 3.601916 6.465161 2.207362 5.048286 5.806376 3.047615 2.924220 5.222433 3.632978 5.655224 5.946269 1.843141 2.192781 6.534804 6.200834 6.179633 0.981883 0.000000 3.045820 5.879917 3.198364 3.837639 4.489950 1.895042 2.219861 4.194647 2.358354 5.002907 5.262974 3.016704 2.949208 5.857142 5.731932 5.358606 0.977932 1.523904 0.000000 5.075622 4.660364 4.280988 5.896989 6.276329 4.432539 3.668653 5.252853 4.934781 4.120827 3.522052 4.578251 3.890288 2.806375 1.837059 3.120531 6.209959 5.662483 5.636949 0.000000 5.931566 5.062624 4.752508 6.691117 7.098817 5.330194 4.512363 5.983074 5.813044 4.669541 4.111878 5.012826 4.360277 3.453137 2.488178 3.926700 6.932824 6.302636 6.429166 0.964995 0.000000 4.533308 5.495088 4.029270 6.298123 6.639824 4.464652 3.812971 5.771398 5.114150 4.862297 4.241455 4.527869 4.003396 3.335097 2.427653 3.400458 6.121487 5.579691 5.584977 0.990894 1.565955 0.000000 3.885831 6.991575 4.043972 7.168638 7.448897 4.887751 4.477428 6.833477 5.712494 6.253152 5.638148 4.829178 4.613997 4.604125 3.847893 4.360882 6.209081 5.717489 5.768859 2.708778 3.154435 1.719966 0.000000 3.394391 7.006748 4.410474 6.853384 7.028771 4.585258 4.355436 6.602989 5.388598 6.217680 5.556150 5.197876 4.960964 4.418158 3.826304 3.990403 6.135394 5.789400 5.606702 3.136577 3.754615 2.220864 0.978412 0.000000 3.380874 7.103783 3.188599 7.042132 7.412544 4.566604 4.156379 6.778094 5.468124 6.318860 5.834161 4.044471 3.976811 5.051984 4.300366 4.765865 5.480681 4.941111 5.153038 3.049439 3.524717 2.151457 0.979839 1.536751 0.000000 3.627800 4.977852 5.647549 3.906811 3.702835 2.863646 3.158497 3.834811 3.026463 4.149395 3.526443 5.971560 5.381298 2.772316 3.122405 1.792139 5.584082 5.718627 4.657958 4.180284 5.108755 4.092414 4.411775 3.741995 4.654503 0.000000 3.063298 4.701996 4.905594 3.296229 3.283247 1.888076 2.271876 3.305449 2.128723 3.789995 3.357213 5.157796 4.586468 3.030630 3.259380 2.156408 4.626359 4.783926 3.690711 4.091017 5.049759 4.036060 4.393965 3.827688 4.437205 0.977646 0.000000 3.203930 5.745639 5.477685 4.773023 4.626534 3.249406 3.505887 4.711390 3.652948 4.904972 4.237391 5.952705 5.467034 3.240701 3.363200 2.313556 5.726887 5.800113 4.873159 4.090500 5.003942 3.777360 3.753133 2.966634 4.041577 0.977314 1.538287 0.000000 2.750084 7.422315 1.828272 6.823809 7.331423 4.143656 3.827621 6.730903 5.112660 6.576478 6.341853 2.802540 3.121914 6.003212 5.344126 5.635921 4.092702 3.503237 4.033073 4.178097 4.704195 3.532888 2.799306 3.074188 1.834039 5.237766 4.706730 4.764170 0.000000 3.200594 8.377973 2.395430 7.676903 8.179486 4.961328 4.721500 7.635923 5.936566 7.532057 7.306704 3.349808 3.860485 6.935625 6.267973 6.545479 4.533614 3.966053 4.626582 5.040803 5.494119 4.335860 3.360410 3.635587 2.406003 6.047162 5.538022 5.502467 0.965588 0.000000 1.765781 7.256808 2.235985 6.271507 6.706727 3.522347 3.419296 6.285023 4.506641 6.354452 6.108356 3.109561 3.334317 5.759746 5.232443 5.250881 3.668965 3.296412 3.487504 4.381124 5.061177 3.745329 2.983546 2.939155 2.154880 4.580878 4.025073 4.101685 0.987309 1.556195 0.000000 2.764869 8.722843 4.153695 6.492605 6.894903 4.222251 4.704485 6.968577 4.897721 7.792453 7.838289 4.491807 4.958462 7.941028 7.717872 7.252215 2.750712 3.181214 3.027591 7.327966 8.104376 6.878038 6.256566 5.966905 5.495082 6.048429 5.296721 5.826629 4.034590 4.022185 3.350507 0.000000 3.324672 9.102028 5.043512 6.574437 6.900293 4.578662 5.201565 7.165628 5.115076 8.176135 8.251930 5.307067 5.714046 8.402770 8.276958 7.661369 3.184746 3.817449 3.406789 8.052658 8.869154 7.631260 7.034104 6.658184 6.327586 6.330635 5.598518 6.170389 4.954623 4.961803 4.209996 0.964886 0.000000 2.853768 7.986724 3.622419 5.812682 6.313949 3.633050 4.050716 6.265985 4.262043 7.081495 7.219279 3.784968 4.212945 7.502556 7.283784 6.882608 1.772918 2.278421 2.165314 6.914328 7.680341 6.580372 6.196743 5.984816 5.422261 5.835765 4.988492 5.742953 3.913553 4.065602 3.298661 0.986850 1.550966 0.000000 4.551520 3.533582 3.097610 4.052266 4.764188 2.794745 1.814282 3.521921 3.130829 2.818895 2.919876 2.837632 1.876356 3.571590 3.114852 3.674965 4.065082 3.556824 3.547556 2.767283 3.345863 3.245896 4.412033 4.650404 4.148675 4.296290 3.642286 4.589280 4.061017 4.981674 4.089925 6.015631 6.654404 5.306024 0.000000 4.575891 3.776251 3.279848 4.647115 5.233815 3.239717 2.301693 4.050507 3.676882 3.106296 2.903237 3.267562 2.397628 3.096176 2.431531 3.283440 4.756358 4.209914 4.214014 1.787725 2.393569 2.323133 3.661913 3.974693 3.548989 4.098500 3.622131 4.263498 3.868001 4.805998 3.979649 6.382956 7.071125 5.782917 0.982312 0.000000 5.154174 2.569605 4.039738 3.486464 4.191092 2.967679 2.096304 2.801306 2.995978 1.885352 2.154619 3.701090 2.731956 3.208440 2.963150 3.430463 4.554226 4.188069 3.943175 3.129201 3.681988 3.778842 5.096956 5.253239 4.955346 4.263128 3.666814 4.739889 4.984656 5.918145 4.928323 6.639679 7.188074 5.898309 0.977020 1.550896 0.000000 2.753718 7.239293 5.213140 6.343783 6.319632 4.212213 4.384578 6.309801 4.913323 6.378195 5.723642 5.940867 5.703135 4.607532 4.385628 3.847146 6.013670 5.965104 5.363245 4.393701 5.193411 3.686738 2.814505 1.852026 3.072359 2.826068 3.067007 1.867095 3.936396 4.443728 3.325762 5.448226 5.918568 5.606730 5.313537 4.859189 5.759688 0.000000 1.812902 7.294983 4.633727 6.066667 6.120148 3.711282 3.982709 6.139065 4.493186 6.381048 5.854248 5.363297 5.229394 4.994902 4.763685 4.203978 5.199637 5.203924 4.609669 4.658216 5.497424 3.967433 3.066734 2.234830 3.007201 2.999158 2.944655 2.177125 3.392027 3.859687 2.624979 4.470707 4.947580 4.661899 5.096810 4.792910 5.614188 0.980512 0.000000 0.982192 7.743517 3.702563 5.788010 6.080539 3.231527 3.712198 6.131550 4.056314 6.783120 6.633478 4.260527 4.472488 6.447273 6.222599 5.706674 3.145474 3.385135 2.902454 5.925873 6.757734 5.402488 4.717484 4.289162 4.100240 4.453454 3.818186 4.101162 3.086640 3.330060 2.152332 1.812069 2.374369 2.074187 5.104785 5.261728 5.722637 3.642635 2.668692 0.000000 3.331978 8.107276 6.030393 7.100306 6.993309 5.043953 5.298137 7.120746 5.710751 7.257277 6.576283 6.798027 6.617529 5.378176 5.210921 4.597861 6.746238 6.751947 6.124620 5.258091 6.010677 4.513028 3.467269 2.506617 3.765054 3.476912 3.830062 2.514387 4.620678 4.985221 4.002327 5.851242 6.246556 6.146257 6.278121 5.817343 6.713793 0.965210 1.554867 4.097249 0.000000 0.977414 6.250796 3.446975 4.477756 4.768659 1.842025 2.337992 4.710070 2.720275 5.286973 5.097034 3.880782 3.746676 4.949757 4.794067 4.218833 3.028160 3.199660 2.362856 4.748417 5.650057 4.382477 4.115664 3.662724 3.674548 3.083434 2.340887 2.911635 3.107199 3.744708 2.214022 3.050080 3.526406 2.846396 3.872771 4.017230 4.370411 3.054968 2.263631 1.552097 3.768257 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:2.0675,.3894,-1.2827;-4.3249,-1.7948,.9875;1.9037,.0034,2.2354;-2.0771,-3.1446,-1.1754;-2.4404,-3.0132,-2.0598;-.043,-1.3557,-.646;-.3722,-1.0409,.2262;-2.6746,-2.6447,-.5757;-.6836,-2.0529,-.9154;-3.4607,-1.5745,.6191;-3.548,-.6699,.2253;1.5921,-.8145,2.6758;.637,-.8341,2.478;-3.408,.9417,-.4289;-2.9219,1.406,.2821;-2.7362,.834,-1.1397;2.2244,-2.5697,.5806;2.1236,-2.024,1.3905;1.4582,-2.2836,.0444;-1.7847,2.0698,1.5631;-2.1065,2.5519,2.3346;-1.015,2.5858,1.2122;.3807,3.3593,.5705;.3878,3.2024,-.3953;1.1041,2.7858,.8989;-1.4097,.5347,-2.307;-.9118,-.121,-1.7798;-.8147,1.3094,-2.3373;2.3367,1.4692,1.2321;3.2432,1.7806,1.349;2.3008,1.0893,.3216;4.1675,-1.38,-.9606;4.3711,-1.9722,-1.6947;3.5422,-1.8836,-.3869;-1.1067,-.6003,1.8256;-1.326,.3565,1.7868;-1.9448,-1.0549,1.6123;.5687,2.5437,-2.1167;1.2567,1.8631,-1.9591;2.8798,-.1604,-1.3324;.8907,3.0851,-2.8481;1.3405,-.2515,-1.1557; 0.3542800 0.2811848 0.2359869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 6.21D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75471350855 -1070.78103075498 -0.026317246432 -1070.78113864313 -0.000107888151 -1070.78115780004 -0.000019156906 -1070.78116793891 -0.000010138870 -1070.78116802156 -0.000000082646 -1070.78116804442 -0.000000022865 -1070.78116804476 -0.000000000343 -1070.78116804 8 1.066985859055e+03 -5.125218513069e+03 1.690119087245e+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. PT3291S Tue Nov 5 07:05:56 2024 -19.13206 -19.12964 -19.12802 -19.12712 -19.12419 -19.12348 -19.12257 -19.12156 -19.11935 -19.11587 -19.11516 -19.11313 -19.11267 -19.11170 -1.03057 -1.02461 -1.02019 -1.01938 -1.01488 -1.01191 -1.00888 -1.00696 -1.00546 -0.99914 -0.99772 -0.99307 -0.98977 -0.98799 -0.54941 -0.54216 -0.53754 -0.53642 -0.53530 -0.53098 -0.52983 -0.52700 -0.52620 -0.52389 -0.52170 -0.51771 -0.51653 -0.51193 -0.44263 -0.44005 -0.43001 -0.42031 -0.41894 -0.40762 -0.40535 -0.40094 -0.39756 -0.39249 -0.38702 -0.38462 -0.38204 -0.36624 -0.33190 -0.32949 -0.32729 -0.32703 -0.32615 -0.32484 -0.32359 -0.32187 -0.31916 -0.31846 -0.31581 -0.31504 -0.31425 -0.31194 -0.00144 0.02605 0.03449 0.04067 0.05726 0.06367 0.06827 0.07895 0.08600 0.09478 0.10257 0.10489 0.11445 0.11599 0.11869 0.12266 0.12421 0.14103 0.14156 0.14549 0.14817 0.15426 0.15869 0.16412 0.16726 0.16938 0.17331 0.17671 0.17972 0.18298 0.18942 0.19500 0.19709 0.19864 0.20578 0.20869 0.21267 0.22011 0.22646 0.22848 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1.91897 1.93005 1.95388 1.97623 2.00580 2.03118 2.05761 2.07970 2.08676 2.12241 2.13315 2.14713 2.16122 2.16343 2.17960 2.19250 2.19920 2.20679 2.21731 2.22717 2.25908 2.27958 2.29025 2.30671 2.31307 2.32439 2.33986 2.35327 2.38339 2.39710 2.40898 2.43444 2.71658 2.72207 2.73228 2.73877 2.74154 2.74851 2.76006 2.76340 2.76788 2.78109 2.79544 2.80464 2.82292 2.83365 2.84558 2.85555 2.86866 2.88956 2.89862 2.90733 2.93147 2.93631 2.97429 2.98526 3.03332 3.03703 3.05500 3.08205 3.11379 3.12692 3.13349 3.14538 3.15713 3.16709 3.18976 3.20476 3.21271 3.21817 3.22515 3.22776 3.24736 3.25803 3.26020 3.27671 3.29571 3.30019 3.30463 3.31008 3.31242 3.32911 3.33412 3.34806 3.35409 3.36812 3.37029 3.37853 3.38185 3.38647 3.40325 3.40501 3.41086 3.41429 3.42541 3.43083 3.44239 3.44961 3.45673 3.46020 3.46451 3.47275 3.48414 3.48792 3.48971 3.49730 3.50482 3.51042 3.51493 3.51938 3.52736 3.53528 3.54470 3.54806 3.55723 3.56054 3.57476 3.57803 3.58313 3.58989 3.60115 3.61364 3.61475 3.62936 3.63714 3.64893 3.66344 3.68085 3.68366 3.79856 3.81013 3.82029 3.82962 3.83421 3.84444 3.89796 3.92994 3.94336 3.96832 3.98773 3.99662 4.00179 4.01261 4.02779 4.03577 4.04933 4.06383 4.06873 4.08437 4.09397 4.11222 4.11817 4.12901 4.14059 4.14703 4.15873 4.16100 4.16442 4.18035 4.19684 4.20013 4.21274 4.22068 4.23011 4.23961 4.25780 4.26675 4.28109 4.29174 4.29987 4.30839 4.31830 4.33397 4.33860 4.34865 4.35684 4.36424 4.37445 4.38900 4.39315 4.40089 4.40828 4.42063 4.45096 4.46666 4.47163 4.64178 4.64480 4.64832 4.65217 4.65898 4.66558 4.72927 4.74002 4.74945 4.77701 4.78981 4.79815 4.80102 4.82608 4.84129 4.85213 4.86543 4.87742 4.88538 4.89198 4.90045 4.90551 4.91664 4.92712 4.93223 4.95459 4.96228 5.02462 5.02661 5.02975 5.03490 5.03942 5.04197 5.06159 5.06746 5.09373 5.09564 5.11633 5.14408 5.16498 5.16866 5.18602 5.19041 5.19529 5.20277 5.21325 5.21877 5.22255 5.22576 5.23291 5.24266 5.24969 5.26619 5.27711 5.28140 5.29050 5.29621 5.29864 5.30465 5.31272 5.31895 5.32259 5.32738 5.33356 5.34395 5.35182 5.35317 5.36476 5.36791 5.37368 5.37844 5.38779 5.39390 5.39925 5.40281 5.40589 5.41363 5.41986 5.42132 5.43066 5.43379 5.43752 5.44333 5.44853 5.46084 5.46769 5.47014 5.47634 5.48549 5.48791 5.49836 5.51592 5.55216 5.55917 5.56156 5.57061 5.57449 5.58373 5.58718 5.58845 5.59690 5.59821 5.60029 5.60296 5.60631 5.61047 5.61120 5.61758 5.62065 5.62797 5.63646 5.64565 5.64873 5.66310 5.66981 5.69685 5.70599 5.71616 5.72282 5.72982 5.74243 5.75401 5.75897 5.77012 5.77574 5.79714 5.80734 5.82629 5.86144 5.87728 5.90056 5.90926 5.93191 5.93863 5.94410 5.96152 5.96770 5.98872 6.01212 6.02962 6.94261 6.94648 6.95224 6.96324 6.97484 6.98344 6.98895 6.99394 6.99727 7.00185 7.00797 7.01408 7.02709 7.02864 7.03235 7.03565 7.04152 7.06760 7.07364 7.08986 7.09764 7.10551 7.10759 7.11873 7.13506 7.14869 7.16992 7.18394 14.35262 14.36230 14.36575 14.37845 14.38166 14.38294 14.38791 14.38850 14.38996 14.39229 14.39435 14.39535 14.39737 14.40016 14.40510 14.40723 14.41363 14.41389 14.41716 14.42244 14.42735 14.43379 14.44406 14.44924 14.45154 14.45737 14.45976 14.46557 14.46901 14.47257 14.48077 14.48406 14.49256 14.49761 14.49967 14.50879 14.51351 14.51852 14.53275 14.55336 14.59114 14.61260 14.67003 14.67219 14.67428 14.67981 14.68134 14.68266 14.68887 14.69470 14.70009 14.70674 14.70813 14.71828 14.72561 14.80303 15.05426 15.05946 15.06195 15.06402 15.06949 15.07019 15.08269 15.08511 15.09104 15.09192 15.09405 15.10268 15.11950 15.13271 50.00811 50.01465 50.02524 50.03181 50.04023 50.04316 50.04857 50.06137 50.06555 50.07496 50.09399 50.11058 50.12254 50.16351 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 -0.783974 0.306896 0.429680 -0.783539 0.288438 -0.903491 0.504714 0.474811 0.464460 -0.767454 0.473028 -0.813806 0.381102 -0.862493 0.415400 0.440990 -0.824130 0.399125 0.402356 -0.805676 0.302905 0.499065 -0.843638 0.404079 0.429768 -0.864139 0.443084 0.408442 -0.805796 0.294949 0.509847 -0.807494 0.291425 0.501048 -0.826229 0.446368 0.371134 -0.713645 0.407299 0.418647 0.312061 0.384384 -0.00000 -1.0905 3.3298 -3.3133 4.8223 -88.4383 -106.5359 -95.3590 18.7905 -23.3573 8.8183 8.3394 -9.7581 1.4188 18.7905 -23.3573 8.8183 -43.0477 46.6175 -52.2911 -3.5428 -17.2382 17.1152 -7.2995 34.6071 -41.2352 1.8839 -2842.9738 -2493.3222 -1395.7546 338.6819 -226.8684 13.4241 -49.0483 -186.5181 61.9669 -735.1975 -597.4051 -386.5108 149.3617 -129.8965 41.6182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.781168 RMSD=6.442e-09 Dipole=-0.4899968,0.9980304,1.5373025 Quadrupole=20.0107431,0.418613,-20.429356,-7.6426704,-1.1612915,-10.8197404 PG=C01 [X(H28O14)] 0 -2.3371431826 0.6938721025 -0.3619805218 0 3.642765311 -2.6009297101 1.6806712152 0 0.1855644496 0.7326262787 -2.8494842639 0 0.4250760371 -3.6591178376 1.3985174831 0 0.0836433425 -3.7292266128 2.2985796446 0 -0.5231143728 -1.395894175 0.1348698586 0 0.3421488525 -1.0571455277 -0.1887099052 0 1.3088479698 -3.2385620066 1.4914495236 0 -0.3063431783 -2.2508679052 0.5721103077 0 2.7856970576 -2.2356998363 1.4293225937 0 2.648147782 -1.4336104124 1.9939192568 0 0.6483623863 -0.0721718106 -3.162971373 0 1.1945244295 -0.3370723568 -2.3992656694 0 2.2240157658 0.0696887531 2.7717853074 0 2.4052100865 0.7205858338 2.0640417668 0 1.2415678916 0.0304296688 2.8075889484 0 -1.3967452575 -1.8862358424 -2.5326176136 0 -0.7198082017 -1.2797740625 -2.9041740188 0 -1.1958278077 -1.8557341427 -1.576033382 0 2.5302329637 1.7871887992 0.5735672212 0 3.3338650867 2.2762472414 0.3585952313 0 1.7768151485 2.4180879103 0.4462943584 0 0.3937580902 3.4048910532 0.1786114068 0 -0.292668654 3.1319983075 0.8202012901 0 0.0565999451 3.060841952 -0.6746407374 0 -0.5418230105 -0.1005114069 2.6887106059 0 -0.5862897472 -0.550588517 1.8219668924 0 -0.9272497408 0.7803861758 2.5137604995 0 -0.7020139403 2.1184626411 -2.0530913669 0 -1.2460027209 2.6432465113 -2.6539562477 0 -1.3373045606 1.6275334256 -1.47848429 0 -3.7616637813 -0.4861672758 -2.4169130746 0 -4.4635323431 -1.1038854727 -2.1785653705 0 -2.9564311562 -1.0432850308 -2.5397685521 0 2.0116467619 -0.5978716091 -0.7304312116 0 2.2187902266 0.2692420803 -0.3179485091 0 2.4283523394 -1.2573470158 -0.1421997114 0 -1.6673144729 2.3188728978 1.7578461267 0 -2.1060029641 1.8414767115 1.0222851009 0 -2.9980845145 0.3450616991 -0.9993101696 0 -2.3611740844 2.8220970742 2.2016416159 0 -1.7793991397 -0.0761293196 -0.1353606652