Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF4 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:.1912,-1.0577,-1.0372;1.6452,-1.8723,1.3969;1.9078,-1.093,-1.6634;-2.2412,-2.2615,-1.4039;-2.3404,-3.1392,-1.786;.9708,.8118,2.7199;1.1113,.8332,3.6721;-2.305,-2.3797,-.4255;1.8561,.9941,2.3102;.7076,-1.6885,1.5928;.7288,-.8228,2.0511;2.8669,-.9339,-1.7538;2.9383,.0326,-1.6551;3.3428,1.1174,1.5252;3.509,.1709,1.3593;3.134,1.4729,.6396;-3.6879,.2133,-1.4573;-3.2826,-.6537,-1.6227;-3.5229,.356,-.5036;3.4035,-1.6116,.8116;3.2794,-1.4256,-.1506;4.1325,-2.2374,.8693;-3.0393,.364,1.2422;-3.7352,.6554,1.8397;-2.3002,1.0249,1.341;-2.1151,2.0038,-2.7483;-2.7064,1.3539,-2.2977;-1.8723,1.5783,-3.5763;-1.0685,2.1134,1.3905;-.3785,1.7175,1.9578;-.7066,2.009,.482;-2.2367,-2.277,1.3049;-1.2813,-2.2393,1.4542;-2.5285,-1.3453,1.3851;2.6723,1.8291,-1.0982;3.0134,2.5971,-1.5667;1.6926,1.8797,-1.1663;-.0292,1.6256,-1.0805;-.0081,.6388,-1.0584;-.6246,-1.5329,-1.2999;-.7274,1.8429,-1.7428;.3222,-1.2749,-.0871; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520734/Gau-371024.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520734/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF4/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 CONF4 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 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8276 1.7084 0.98 0.9833 0.9754 1.8714 0.9765 0.9625 0.9876 1.928 1.7762 0.9628 0.9924 1.7826 1.7949 1.7348 1.6857 0.9798 1.7724 0.9741 1.7269 1.8995 0.9753 0.9768 1.8677 1.8331 0.9713 0.9783 1.7236 1.8116 0.9879 0.9625 0.9624 0.9964 1.7897 1.6445 0.9874 0.962 1.7212 0.9769 0.9836 1.7456 0.9677 0.9797 0.9621 0.9834 1.7426 0.9872 0.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 18 18 19 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 19 27 27 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 97.1521 132.8978 101.6337 112.3957 104.2928 105.2434 160.0151 162.0267 106.1096 131.2822 119.4186 100.2136 92.8609 98.9861 105.9032 114.2794 121.2307 97.7359 113.7466 101.616 103.8632 93.5918 104.0002 102.9621 95.8655 99.8428 163.2893 99.1233 105.0923 103.612 103.0512 105.6666 106.4207 161.8917 95.4129 102.2889 127.0376 96.4898 124.0634 106.0186 113.9926 107.246 98.5646 105.8982 116.4903 114.4479 104.6429 98.8945 104.9473 106.1582 100.2244 103.5009 101.2484 97.2512 104.1449 93.3772 124.2322 99.6667 121.8339 109.0624 106.1619 113.2955 101.9933 106.133 97.2253 129.3511 104.4962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 1 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 1 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 42 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 42 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 10 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 10 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 8 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3346 171.7838 169.744 171.8867 171.8303 174.5748 177.3557 178.0667 169.2883 173.5637 173.2348 166.7953 179.1653 167.3002 170.8423 184.0859 173.4623 184.1983 177.2907 168.9717 186.5922 185.6037 187.2118 177.0167 181.5396 182.1778 177.7523 186.4598 180.799 174.5584 184.7902 185.1128 177.0855 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 39 40 42 3 3 3 39 39 39 42 42 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 9 9 15 15 15 19 27 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 20 20 20 20 20 20 35 35 35 35 35 35 18 18 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 5 8 18 5 8 18 5 8 18 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 11 42 15 21 22 13 21 33 34 33 34 33 34 17 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 2 21 22 2 21 22 13 36 37 13 36 37 4 4 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 56.9837 -173.1677 -49.2685 23.1598 131.6067 -128.2618 153.5591 -97.994 2.1375 -97.8889 10.558 110.6895 -7.5836 97.2262 -107.4031 -2.5933 132.6356 -122.5546 -132.5198 -17.4478 115.6524 85.2372 -159.6908 -26.5906 -29.1002 85.9718 -140.9281 -47.9337 57.4432 36.6284 -61.2364 177.5537 -48.7176 52.8185 98.706 -156.2176 -120.6338 -15.5574 -21.9695 83.1069 154.9526 32.7188 -61.8604 -89.465 174.9371 20.816 -74.7819 136.3865 40.7886 97.842 -156.1143 -19.0311 87.0126 -123.4407 -17.397 -90.5105 166.9094 139.4869 36.9067 37.4513 -65.1288 36.4549 -61.9615 -4.5388 -100.4407 130.9831 99.1227 3.2208 -125.3554 62.0126 -165.203 -47.9818 8.2815 110.7301 -135.3149 -97.4759 4.9727 118.9276 -101.3351 125.2149 -1.1233 0.0451 -133.4049 100.257 -13.2548 98.2386 -134.8536 106.2019 -11.5862 116.3055 -2.639 -120.4271 39.519 -68.2358 148.233 40.4782 -136.5747 -29.4807 101.6651 -151.2409 -29.6858 77.4083 11.7971 113.7778 133.1634 -124.8559 -100.009 1.9717 -57.901 157.9081 46.9213 -164.7227 51.0865 -59.9004 -149.031 -46.8084 61.8044 -40.8208 61.4018 170.0146 122.6012 18.3284 -94.9192 28.161 -76.1118 170.6407 -106.6486 149.0786 35.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1301.9578042457 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= 1.27D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 33 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00065 0.00223 0.00314 0.00377 0.00427 0.00441 0.00472 0.00515 0.00536 0.00551 0.00679 0.00789 0.00816 0.00905 0.00965 0.01062 0.01150 0.01352 0.01483 0.01564 0.01757 0.01973 0.02066 0.02126 0.02345 0.02534 0.02681 0.02755 0.02954 0.03198 0.03357 0.03483 0.03546 0.03665 0.03756 0.03934 0.03996 0.04100 0.04157 0.04266 0.04442 0.04486 0.04617 0.04732 0.04810 0.04837 0.04874 0.04977 0.05118 0.05195 0.05302 0.05375 0.05545 0.05577 0.05680 0.05779 0.05821 0.05883 0.05887 0.06020 0.06111 0.06155 0.06265 0.06338 0.06401 0.06580 0.06648 0.06710 0.06740 0.06829 0.06920 0.07038 0.07159 0.07243 0.07381 0.07469 0.07556 0.07799 0.07999 0.08175 0.08364 0.08654 0.08839 0.09425 0.09897 0.10548 0.11244 0.11937 0.13960 0.14860 0.19911 0.37405 0.38598 0.39386 0.42552 0.43632 0.45181 0.46667 0.47044 0.47277 0.48046 0.48304 0.48425 0.48730 0.49369 0.49557 0.50645 0.51155 0.51208 0.51414 0.52852 0.53357 0.54755 0.54933 0.54948 0.54972 0.54999 0.55125 0.68312 -9.90246377e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 3.44660 3.31281 1.84909 1.85571 1.84921 3.50731 1.84992 1.82321 1.86682 3.50385 3.45576 1.82360 1.87118 3.43302 3.39741 3.34036 3.27428 1.85282 3.44479 1.84767 3.34462 3.53931 1.84793 1.85057 3.52574 3.45960 1.84711 1.85251 3.31760 3.43748 1.86599 1.82340 1.82355 1.87578 3.42757 3.22513 1.86685 1.82368 3.37713 1.85124 1.85950 3.36099 1.84095 1.85409 1.82329 1.86010 3.34415 1.86330 1.85852 1.61621 2.38276 1.79309 1.94481 1.82161 1.83838 2.83455 2.85672 1.86018 2.23153 2.18195 1.73659 1.58869 1.71380 1.85676 2.10275 2.14358 1.67465 1.93875 1.69236 1.81883 1.61325 1.90025 1.80498 1.66806 1.78409 2.89108 1.74092 1.88338 1.81944 1.80601 1.90005 1.88522 2.90374 1.60564 1.83187 2.25513 1.64305 2.16306 1.85835 2.10070 1.86663 1.64533 1.85376 2.07298 1.90957 1.83585 1.71139 1.93141 1.87304 1.79488 1.82039 1.81655 1.72626 1.82711 1.54833 2.18224 1.72805 2.15934 1.93887 1.85649 1.91055 1.77583 1.83243 1.72483 2.31489 1.83159 2.94891 2.99015 2.98474 3.00813 3.03457 2.99122 3.01633 3.05536 3.11372 3.01849 3.08369 3.05334 2.87101 3.07549 2.89628 2.99100 3.23363 2.97701 3.20720 3.10139 2.97400 3.21903 3.20057 3.32963 3.10088 3.20251 3.15845 3.10783 3.22821 3.16912 3.07707 3.25188 3.25519 3.09384 1.14484 -2.94949 -0.69415 0.41926 2.31076 -2.24192 2.62668 -1.76501 -0.03451 -1.77358 0.11792 1.84842 -0.21961 1.61639 -1.87951 -0.04351 2.32419 -2.12299 -2.25242 -0.31123 2.11049 1.53159 -2.81040 -0.38869 -0.44723 1.49397 -2.36751 -0.94503 0.97779 0.67922 -0.97576 3.09708 -0.94399 0.87116 1.88102 -2.54872 -2.03103 -0.17758 -0.32340 1.53005 2.56816 0.47778 -1.13545 -1.56854 3.05206 0.37773 -1.28485 2.32685 0.66427 1.79394 -2.61790 -0.35086 1.52048 -2.05216 -0.18082 -1.56076 2.85845 2.47744 0.61346 0.76419 -1.09978 0.49587 -1.22935 -0.17176 -1.77371 2.29177 1.64526 0.04332 -2.17439 1.21432 -2.77404 -0.72565 0.20728 2.03897 -2.28050 -1.69960 0.13208 2.09580 -1.84076 2.14426 -0.12597 -0.03448 -2.33264 1.68032 -0.22574 1.77626 -2.34315 1.79469 -0.13814 1.96899 -0.17635 -2.10919 0.90417 -1.08405 2.84463 0.85640 -2.35280 -0.45080 1.66223 -2.71896 -0.61896 1.28304 0.12463 1.97292 2.34985 -2.08505 -1.77332 0.07497 -1.06604 2.80922 0.75431 -2.95786 0.91741 -1.13750 -2.67213 -0.86769 1.03169 -0.73522 1.06923 2.96860 2.09097 0.28050 -1.76485 0.53469 -1.27578 2.96205 -1.90281 2.56990 0.52455 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00000 -0.00061 0.00012 0.00014 0.00034 0.00008 0.00004 0.00009 -0.00025 0.00052 -0.00034 0.00004 0.00010 -0.00020 -0.00013 -0.00001 0.00003 0.00012 -0.00025 -0.00000 -0.00007 -0.00001 -0.00001 -0.00012 0.00009 -0.00029 -0.00013 0.00006 0.00006 0.00010 -0.00009 0.00017 -0.00006 -0.00027 -0.00003 0.00004 0.00008 -0.00007 -0.00021 0.00001 0.00018 -0.00049 -0.00071 -0.00045 0.00043 0.00048 0.00019 0.00003 0.00008 -0.00021 0.00003 0.00008 -0.00021 -0.00031 -0.00033 -0.00013 -0.00015 0.00014 0.00013 0.00036 -0.00018 0.00014 0.00009 -0.00045 -0.00013 0.00011 -0.00043 -0.00011 0.00132 0.00120 -0.00103 -0.00094 -0.00072 0.00047 0.00061 0.00099 0.00102 -0.00015 -0.00012 0.00028 0.00032 0.00056 0.00135 0.00143 -0.00029 -0.00023 -0.00029 -0.00023 -0.00037 -0.00030 -0.00038 -0.00040 -0.00015 -0.00016 -0.00021 -0.00023 0.00074 0.00080 0.00056 0.00062 0.00052 0.00058 0.00117 0.00097 -0.00028 -0.00054 -0.00057 -0.00017 -0.00043 -0.00046 -0.00092 -0.00082 -0.00115 0.00020 0.00013 0.00006 0.00032 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0.00011 0.00008 -0.00018 -0.00020 -0.00003 -0.00005 -0.00009 -0.00012 0.00006 0.00003 0.00006 0.00015 0.00024 0.00006 0.00014 0.00001 0.00009 -0.00005 -0.00000 -0.00001 0.00003 -0.00009 -0.00005 -0.00028 -0.00027 -0.00021 -0.00020 -0.00017 -0.00016 0.00027 0.00029 0.00001 -0.00006 -0.00005 -0.00010 -0.00017 -0.00015 -0.00017 -0.00007 -0.00016 -0.00015 -0.00013 -0.00005 -0.00017 -0.00014 -0.00006 0.00016 -0.00003 0.00003 0.00013 -0.00006 -0.00000 -0.00017 -0.00010 -0.00000 0.00011 0.00000 0.00003 0.00014 0.00003 0.00022 0.00001 0.00026 0.00005 -0.00010 -0.00011 -0.00009 -0.00010 -0.00009 -0.00010 0.00010 0.00006 -0.00002 -0.00006 0.00006 0.00003 -0.00001 -0.00005 -0.00005 -0.00006 -0.00010 -0.00010 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00016 -0.00010 -0.00001 0.00001 -0.00002 0.00017 -0.00002 -0.00000 -0.00002 -0.00009 -0.00014 -0.00000 -0.00003 -0.00045 -0.00032 0.00012 0.00016 0.00004 -0.00016 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0.00002 -0.00015 -0.00033 0.00015 -0.00003 0.00006 0.00092 0.00019 0.00001 0.00087 0.00014 -0.00050 -0.00024 -0.00012 -0.00041 -0.00014 -0.00003 0.00028 0.00014 -0.00037 0.00037 0.00023 -0.00027 -0.00013 -0.00027 -0.00077 3.44675 3.31271 1.84908 1.85572 1.84919 3.50749 1.84990 1.82321 1.86681 3.50376 3.45562 1.82360 1.87115 3.43257 3.39710 3.34048 3.27444 1.85286 3.44463 1.84766 3.34465 3.53936 1.84790 1.85055 3.52596 3.45972 1.84712 1.85253 3.31758 3.43708 1.86596 1.82339 1.82355 1.87577 3.42759 3.22514 1.86684 1.82367 3.37719 1.85124 1.85951 3.36077 1.84093 1.85407 1.82328 1.86012 3.34381 1.86329 1.85850 1.61608 2.38303 1.79296 1.94471 1.82159 1.83843 2.83461 2.85654 1.86015 2.23092 2.18256 1.73627 1.58857 1.71415 1.85673 2.10249 2.14386 1.67465 1.93860 1.69246 1.81879 1.61308 1.90014 1.80496 1.66821 1.78416 2.89149 1.74095 1.88333 1.81944 1.80602 1.90002 1.88517 2.90382 1.60596 1.83182 2.25496 1.64293 2.16305 1.85838 2.10039 1.86668 1.64529 1.85371 2.07316 1.90977 1.83584 1.71140 1.93179 1.87312 1.79481 1.82043 1.81639 1.72637 1.82710 1.54834 2.18221 1.72759 2.15950 1.93910 1.85648 1.90987 1.77593 1.83266 1.72518 2.31495 1.83161 2.94894 2.99027 2.98512 3.00765 3.03434 2.99119 3.01603 3.05522 3.11378 3.01839 3.08387 3.05315 2.87123 3.07543 2.89625 2.99086 3.23356 2.97711 3.20704 3.10125 2.97396 3.21884 3.20044 3.32954 3.10128 3.20235 3.15835 3.10766 3.22828 3.16926 3.07696 3.25172 3.25533 3.09390 1.14424 -2.95023 -0.69468 0.41964 2.31115 -2.24188 2.62675 -1.76493 -0.03478 -1.77352 0.11798 1.84813 -0.21979 1.61611 -1.87952 -0.04362 2.32432 -2.12297 -2.25204 -0.31147 2.11054 1.53180 -2.81081 -0.38881 -0.44703 1.49355 -2.36764 -0.94365 0.97900 0.67819 -0.97675 3.09626 -0.94341 0.87185 1.88183 -2.54790 -2.03120 -0.17775 -0.32320 1.53025 2.56878 0.47916 -1.13396 -1.56868 3.05207 0.37750 -1.28494 2.32649 0.66406 1.79352 -2.61830 -0.35102 1.52035 -2.05246 -0.18109 -1.56030 2.85898 2.47779 0.61388 0.76455 -1.09936 0.49731 -1.22809 -0.17203 -1.77430 2.29116 1.64499 0.04272 -2.17501 1.21323 -2.77493 -0.72696 0.20733 2.03896 -2.28050 -1.69945 0.13218 2.09591 -1.84038 2.14453 -0.12607 -0.03412 -2.33239 1.68020 -0.22706 1.77487 -2.34325 1.79487 -0.13817 1.96894 -0.17612 -2.10916 0.90456 -1.08409 2.84500 0.85635 -2.35292 -0.45091 1.66236 -2.71882 -0.61905 1.28296 0.12483 1.97294 2.34970 -2.08537 -1.77317 0.07494 -1.06598 2.81014 0.75450 -2.95785 0.91828 -1.13736 -2.67263 -0.86793 1.03156 -0.73562 1.06908 2.96857 2.09125 0.28063 -1.76522 0.53507 -1.27555 2.96178 -1.90294 2.56963 0.52378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001582 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.951418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8239 1.7531 0.9785 0.982 0.9786 1.856 0.9789 0.9648 0.9879 1.8542 1.8287 0.965 0.9902 1.8167 1.7978 1.7676 1.7327 0.9805 1.8229 0.9777 1.7699 1.8729 0.9779 0.9793 1.8657 1.8307 0.9775 0.9803 1.7556 1.819 0.9874 0.9649 0.965 0.9926 1.8138 1.7067 0.9879 0.9651 1.7871 0.9796 0.984 1.7786 0.9742 0.9811 0.9648 0.9843 1.7696 0.986 0.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 18 18 19 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 19 27 27 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 92.6022 136.5219 102.7364 111.4295 104.3705 105.3313 162.4076 163.6778 106.5807 127.8573 125.0164 99.4994 91.0254 98.1936 106.3844 120.4787 122.8183 95.9504 111.0821 96.9653 104.2111 92.4324 108.8761 103.418 95.5726 102.2208 165.6464 99.7472 107.9095 104.246 103.4767 108.8647 108.0153 166.372 91.9965 104.9587 129.2097 94.1397 123.9343 106.4755 120.3612 106.95 94.2707 106.2127 118.7728 109.4101 105.1867 98.0552 110.6614 107.3174 102.8393 104.3005 104.0806 98.9075 104.6855 88.713 125.0332 99.0098 123.7212 111.0891 106.3689 109.4663 101.7478 104.9904 98.8257 132.6332 104.9422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 1 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 42 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 10 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 8 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3229 171.013 172.3531 173.8681 171.3843 172.8232 175.0595 178.4031 172.9465 176.6822 174.9436 164.4969 176.2124 165.9446 171.3716 185.2734 170.5701 183.7591 177.6966 170.3976 184.4371 183.3789 190.7736 177.6675 183.4904 180.966 178.0653 184.963 181.577 176.3028 186.3192 186.5085 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 39 40 42 3 3 3 39 39 39 42 42 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 9 9 15 15 15 19 27 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 20 20 20 20 20 20 35 35 35 35 35 35 18 18 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 5 8 18 5 8 18 5 8 18 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 11 42 15 21 22 13 21 33 34 33 34 33 34 17 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 2 21 22 2 21 22 13 36 37 13 36 37 4 4 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 65.5943 -168.9933 -39.7719 24.022 132.3968 -128.4528 150.4975 -101.1278 -1.9773 -101.6185 6.7562 105.9066 -12.5826 92.6123 -107.6879 -2.493 133.1665 -121.6386 -129.0541 -17.8319 120.922 87.7537 -161.0241 -22.2702 -25.6242 85.5979 -135.6481 -54.1462 56.023 38.9165 -55.9067 177.4497 -54.0867 49.9137 107.7744 -146.0308 -116.3694 -10.1746 -18.5292 87.6655 147.145 27.3749 -65.0567 -89.8708 174.8704 21.6424 -73.6164 133.3188 38.0599 102.7851 -149.9948 -20.1028 87.1173 -117.5802 -10.3601 -89.4248 163.7773 141.9469 35.149 43.7851 -63.0129 28.4115 -70.4368 -9.8411 -101.6258 131.3089 94.2666 2.4818 -124.5834 69.5754 -158.9406 -41.5766 11.8765 116.8241 -130.6632 -97.3801 7.5676 120.0802 -105.4679 122.8568 -7.2174 -1.9754 -133.6506 96.2751 -12.9338 101.7724 -134.2528 102.8281 -7.915 112.8147 -10.1044 -120.8475 51.8054 -62.1116 162.9852 49.0682 -134.8055 -25.8292 95.239 -155.7847 -35.4636 73.5126 7.1409 113.0401 134.6363 -119.4644 -101.6038 4.2955 -61.0799 160.9566 43.2189 -169.4729 52.5636 -65.1741 -153.1019 -49.7149 59.1113 -42.1248 61.2621 170.0883 119.8038 16.0712 -101.1187 30.6357 -73.0968 169.7132 -109.023 147.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0459331883 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.4006318 0.2495256 0.2343887 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. 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= 1.53D-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= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 1.30565476e+00 -7.51187342e-01 -9.99159569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001375504 -0.000415507 -0.000965162 0.002421350 -0.000031226 -0.000194251 -0.003253651 -0.000476038 0.000189723 -0.001146961 0.002117274 -0.001331918 -0.000457531 -0.002056524 -0.001372509 -0.001646730 0.000167165 -0.000382215 0.000028415 0.000260445 0.002519381 -0.000208461 -0.000476132 0.000813159 0.000310500 0.000203198 0.000346846 -0.003454681 -0.002438771 -0.000420397 -0.000068760 0.001648026 0.001340720 0.001944456 -0.001214468 -0.001481098 0.000416623 0.003397478 0.000444110 0.001153589 0.001572675 0.001385156 0.000294020 -0.003058629 -0.000304837 -0.000336812 0.001016238 -0.002918191 -0.001888427 0.001732666 -0.001670584 0.001732269 -0.003844200 -0.000597284 0.000386342 -0.000003012 0.003252703 -0.001110489 0.000759691 0.001884289 0.000397481 -0.000366148 -0.001007196 0.001885343 -0.001575476 0.000541781 -0.000451695 -0.001535621 -0.001399701 -0.002088647 0.000613728 0.001775576 -0.000456484 0.000244360 0.000337946 -0.000592652 0.002759641 0.000078174 -0.001292596 -0.000892173 0.000598171 0.000652873 -0.000733224 -0.003456199 -0.001045155 0.002517403 0.000848405 0.002139943 -0.001056839 0.001598583 0.000958761 -0.000030915 -0.002201266 -0.001202637 -0.002026654 0.000375259 0.004547022 0.000168794 0.000736606 -0.001175000 0.002779996 -0.000142743 0.002200805 -0.002153393 0.001325674 0.001077596 0.002199730 -0.001331004 -0.002420248 0.000268365 -0.000318362 0.000748010 0.001739356 0.000386976 0.000425446 -0.000911368 -0.000614526 -0.000856770 0.000066532 -0.000302526 0.000282452 0.000180308 0.000649620 -0.000224411 -0.001116753 0.000983112 0.004547022 0.001519048 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74653456000 -1070.74653508823 -0.000000528238 -1070.74653508688 0.000000001353 -1070.74653509527 -0.000000008389 -1070.74653509539 -0.000000000121 -1070.74653510 5 1.067093732882e+03 -5.118419231871e+03 1.686954646531e+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) PT36285.500S Tue Nov 5 06:36:47 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 -0.823367 0.380594 0.362230 -0.767461 0.350145 -0.791285 0.345486 0.394799 0.422488 -0.777061 0.405244 -0.694953 0.353515 -0.723037 0.363967 0.384175 -0.716800 0.353476 0.370432 -0.780315 0.401820 0.350738 -0.796922 0.334993 0.462774 -0.767352 0.435373 0.314874 -0.794815 0.388800 0.394685 -0.713574 0.356502 0.386621 -0.758907 0.354100 0.392325 -0.908164 0.441212 0.425053 0.489231 0.398361 -0.00000 -19.12937 -19.12892 -19.12831 -19.12830 -19.12621 -19.12099 -19.12049 -19.11939 -19.11623 -19.11599 -19.11598 -19.11544 -19.11329 -19.11058 -1.02975 -1.02384 -1.02059 -1.01942 -1.01561 -1.01353 -1.01143 -1.00586 -1.00265 -0.99990 -0.99908 -0.99226 -0.99133 -0.98791 -0.54676 -0.54543 -0.54219 -0.53934 -0.53597 -0.53230 -0.53046 -0.52885 -0.52518 -0.52463 -0.52144 -0.52076 -0.51897 -0.51763 -0.44885 -0.43813 -0.43433 -0.42030 -0.41557 -0.41182 -0.40108 -0.39837 -0.39729 -0.39070 -0.38197 -0.38021 -0.37352 -0.36196 -0.33026 -0.32932 -0.32804 -0.32780 -0.32531 -0.32397 -0.32312 -0.32029 -0.31893 -0.31779 -0.31751 -0.31574 -0.31418 -0.31270 0.00013 0.02686 0.03820 0.04216 0.05810 0.06123 0.07404 0.08271 0.08860 0.10340 0.10533 0.10570 0.11123 0.11215 0.11417 0.12572 0.13397 0.13742 0.14218 0.14581 0.14976 0.15307 0.15417 0.16253 0.17063 0.17293 0.17675 0.17760 0.19041 0.19286 0.19679 0.19970 0.20360 0.21009 0.21064 0.21282 0.21827 0.22554 0.23141 0.23334 0.23502 0.23740 0.24740 0.25089 0.25309 0.25431 0.25988 0.26342 0.26577 0.26835 0.27064 0.27297 0.27782 0.28088 0.28102 0.28226 0.28729 0.29064 0.29249 0.29473 0.30042 0.30232 0.30469 0.30858 0.31877 0.32087 0.33070 0.34131 0.34950 0.35481 0.37774 0.40023 0.41849 0.44801 0.45195 0.45535 0.46586 0.46994 0.47807 0.49133 0.49380 0.50254 0.51861 0.52129 0.53266 0.53764 0.55048 0.55572 0.56161 0.56507 0.57034 0.57808 0.58680 0.59053 0.59649 0.59926 0.60267 0.61347 0.61775 0.62621 0.62932 0.64384 0.64790 0.66244 0.66582 0.67418 0.67588 0.68913 0.69538 0.70596 0.71580 0.73359 0.94689 0.95410 0.96455 0.96769 0.97281 0.97981 0.98225 0.98826 0.99496 1.00922 1.01686 1.02244 1.02622 1.03116 1.03605 1.04135 1.04356 1.04415 1.05833 1.06108 1.06529 1.07022 1.07465 1.08067 1.08222 1.09155 1.09610 1.10133 1.10594 1.10874 1.11609 1.12108 1.12565 1.12880 1.13622 1.14356 1.15781 1.16770 1.17332 1.17888 1.20218 1.20790 1.23281 1.25176 1.26325 1.27556 1.28157 1.28864 1.29604 1.30236 1.30913 1.31124 1.31730 1.31854 1.33115 1.33269 1.34917 1.35291 1.35639 1.37149 1.37944 1.38563 1.39525 1.40707 1.41062 1.41305 1.43429 1.44159 1.44885 1.46174 1.46478 1.47312 1.47795 1.49249 1.49534 1.51572 1.52038 1.52222 1.54203 1.54996 1.55753 1.56302 1.57620 1.58421 1.59893 1.60586 1.61295 1.62159 1.62645 1.65102 1.65612 1.65878 1.67860 1.68799 1.69638 1.70183 1.70681 1.71337 1.73598 1.75889 1.76552 1.76810 1.77914 1.79021 1.79478 1.80928 1.82059 1.83045 1.84243 1.85981 1.87821 1.89215 2.03153 2.04587 2.04804 2.05192 2.05364 2.05424 2.18916 2.20705 2.20902 2.24688 2.26147 2.26997 2.28640 2.29840 2.33272 2.33876 2.34685 2.35128 2.35717 2.37502 2.38519 2.39024 2.40803 2.42591 2.43549 2.44532 2.47133 2.50163 2.53458 2.54515 2.55109 2.57789 2.58839 2.59721 2.66491 2.67477 2.68532 2.69411 2.70122 2.70983 2.73366 2.73760 2.73969 2.75131 2.76694 2.77162 2.78857 2.78985 2.81757 2.83916 2.84673 2.85896 2.86537 2.88759 2.89775 2.92622 3.07174 3.07586 3.08005 3.08522 3.09038 3.09459 3.09875 3.10236 3.10495 3.10712 3.11224 3.11755 3.12184 3.13088 3.13396 3.14375 3.15219 3.15358 3.15748 3.16184 3.16434 3.16771 3.17615 3.18421 3.18576 3.18797 3.19936 3.21648 3.30404 3.30597 3.31495 3.31599 3.31879 3.32856 3.33271 3.34775 3.35892 3.36381 3.37139 3.37444 3.38384 3.40770 3.68550 3.68712 3.70122 3.71077 3.71303 3.72331 3.73098 3.73638 3.74514 3.75538 3.75781 3.76423 3.77808 3.79280 3.90520 3.91797 3.92235 3.92446 3.93044 3.93241 3.93683 3.94838 3.94988 3.95898 3.96712 3.98267 4.00030 4.00947 5.00753 5.01431 5.02110 5.02744 5.03374 5.03777 5.03886 5.04495 5.05140 5.05768 5.06116 5.08288 5.12297 5.14973 5.38405 5.39930 5.41035 5.43464 5.43963 5.44864 5.45960 5.46114 5.47723 5.48465 5.50523 5.50651 5.53397 5.58856 5.65135 5.66209 5.66929 5.67071 5.67503 5.68264 5.69396 5.69942 5.70697 5.74396 5.75357 5.75740 5.77936 5.81625 49.88241 49.90824 49.91027 49.91881 49.92136 49.92368 49.92743 49.93447 49.94018 49.95295 49.95977 49.96464 49.97161 49.98930 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 -0.790114 0.397880 0.363265 -0.754201 0.354956 -0.778650 0.350825 0.382524 0.410405 -0.780331 0.390285 -0.718061 0.367803 -0.739224 0.369343 0.390598 -0.737214 0.369437 0.370479 -0.774852 0.394498 0.356741 -0.779948 0.341083 0.434964 -0.761923 0.423619 0.319146 -0.798522 0.398087 0.392925 -0.742447 0.376607 0.394185 -0.757016 0.362151 0.384041 -0.852240 0.408863 0.415541 0.465595 0.378898 -0.00000 1.27857754e+00 -6.70097463e-01 -8.77856929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2498 -1.7032 -2.2313 4.2943 -102.5576 -92.5566 -90.5278 0.9885 6.6263 -8.0462 -7.3436 2.6574 4.6862 0.9885 6.6263 -8.0462 73.9352 80.2954 -15.8019 55.9384 -55.2307 -38.2231 -42.1822 -70.2474 7.5333 40.5518 -3747.9538 -1643.7638 -1306.3075 24.7250 -192.8266 25.2571 -107.1006 162.4643 -21.4577 -734.1559 -633.2068 -428.7590 -8.5435 104.6440 -27.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7465351 7.68E-9 1.163E-5 -6.0447357,-2.9521259,8.9968616,3.6832681,-0.7354259,2.5132306 C01 [X(H28O14)] 1.2792461 -1.0806097 0.2241335 -0.000000379 0.000010256 -0.000007073 -0.000006432 0.000017469 -0.000009359 -0.000004352 0.000017043 0.000000978 0.000020119 0.000006824 -0.000009130 -0.000003773 -0.000004864 0.000003137 -0.000035022 0.000010219 0.000000738 0.000012228 0.000003578 0.000003652 -0.000000129 -0.000000964 0.000014568 0.000021223 0.000001397 -0.000012839 -0.000021219 -0.000023662 -0.000007139 0.000010446 0.000008283 0.000002421 0.000040626 -0.000033474 0.000001505 -0.000054000 0.000011589 -0.000006403 -0.000004811 0.000005539 0.000001867 0.000009061 0.000004456 -0.000000977 0.000005045 -0.000001315 0.000001562 0.000006876 0.000009157 -0.000008702 -0.000013168 -0.000010010 0.000009813 -0.000004486 -0.000009601 0.000015611 0.000005601 -0.000002588 -0.000002248 -0.000003825 0.000005385 -0.000007388 -0.000000489 0.000001558 0.000012272 0.000004111 -0.000013285 -0.000005431 -0.000003385 0.000006065 0.000002808 0.000004528 0.000013388 0.000004051 0.000003802 -0.000007690 -0.000003587 -0.000003965 -0.000007422 0.000000519 -0.000007278 -0.000001391 -0.000005772 -0.000007632 0.000012230 -0.000003822 0.000007536 -0.000005558 0.000006402 0.000011739 -0.000000623 -0.000008657 0.000000010 -0.000010245 0.000004358 0.000017779 0.000007279 -0.000000580 -0.000001854 0.000007795 -0.000000760 0.000026146 0.000003333 0.000004653 -0.000001737 0.000002688 -0.000006969 -0.000018664 -0.000007436 -0.000005317 -0.000006740 0.000013349 -0.000001418 0.000003725 -0.000021078 0.000003851 -0.000007047 -0.000016766 -0.000001818 0.000005584 -0.000002501 -0.000002356 -0.000005799 0.000001593 0.000022978 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:.2216,-1.1149,-1.0989;1.6174,-1.848,1.4226;1.9532,-1.0382,-1.6665;-2.2688,-2.3131,-1.4381;-2.4803,-3.1758,-1.8148;.9701,.8426,2.8299;1.0966,.944,3.7812;-2.2775,-2.4244,-.4565;1.8545,.9979,2.4124;.6783,-1.6496,1.6129;.7062,-.8024,2.1056;2.9147,-.865,-1.7287;2.9803,.1012,-1.5937;3.3375,1.0451,1.5177;3.4643,.0889,1.3569;3.1432,1.4148,.6319;-3.6718,.1257,-1.4366;-3.2426,-.7414,-1.5764;-3.5533,.2872,-.477;3.3739,-1.7018,.8411;3.3072,-1.4953,-.1221;4.1022,-2.3274,.9371;-3.1135,.3936,1.2848;-3.7689,.6746,1.935;-2.3593,1.0349,1.3566;-2.2337,2.0604,-2.7436;-2.7693,1.353,-2.3092;-2.116,1.7649,-3.6547;-1.0109,2.0809,1.3367;-.3306,1.6909,1.924;-.6501,1.9553,.4299;-2.1224,-2.2146,1.2918;-1.1632,-2.123,1.4353;-2.4734,-1.3015,1.3669;2.7162,1.8843,-1.0853;3.0875,2.6505,-1.5392;1.7407,1.9362,-1.2061;.0012,1.6111,-1.1889;.0315,.6256,-1.1877;-.5956,-1.5782,-1.3729;-.7257,1.8417,-1.8099;.3163,-1.3011,-.1394; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF4 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:.2216,-1.1149,-1.0989;1.6174,-1.848,1.4226;1.9532,-1.0382,-1.6665;-2.2688,-2.3131,-1.4381;-2.4803,-3.1758,-1.8148;.9701,.8426,2.8299;1.0966,.944,3.7812;-2.2775,-2.4244,-.4565;1.8545,.9979,2.4124;.6783,-1.6496,1.6129;.7062,-.8024,2.1056;2.9147,-.865,-1.7287;2.9803,.1012,-1.5937;3.3375,1.0451,1.5177;3.4643,.0889,1.3569;3.1432,1.4148,.6319;-3.6718,.1257,-1.4366;-3.2426,-.7414,-1.5764;-3.5533,.2872,-.477;3.3739,-1.7018,.8411;3.3072,-1.4953,-.1221;4.1022,-2.3274,.9371;-3.1135,.3936,1.2848;-3.7689,.6746,1.935;-2.3593,1.0349,1.3566;-2.2337,2.0604,-2.7436;-2.7693,1.353,-2.3092;-2.116,1.7649,-3.6547;-1.0109,2.0809,1.3367;-.3306,1.6909,1.924;-.6501,1.9553,.4299;-2.1224,-2.2146,1.2918;-1.1632,-2.123,1.4353;-2.4734,-1.3015,1.3669;2.7162,1.8843,-1.0853;3.0875,2.6505,-1.5392;1.7407,1.9362,-1.2061;.0012,1.6111,-1.1889;.0315,.6256,-1.1877;-.5956,-1.5782,-1.3729;-.7257,1.8417,-1.8099;.3163,-1.3011,-.1394; Optimization 14H2O CONF4 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/CONF4/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 2 3 4 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8239 1.7531 0.9785 0.982 0.9786 1.856 0.9789 0.9648 0.9879 1.8542 1.8287 0.965 0.9902 1.8167 1.7978 1.7676 1.7327 0.9805 1.8229 0.9777 1.7699 1.8729 0.9779 0.9793 1.8657 1.8307 0.9775 0.9803 1.7556 1.819 0.9874 0.9649 0.965 0.9926 1.8138 1.7067 0.9879 0.9651 1.7871 0.9796 0.984 1.7786 0.9742 0.9811 0.9648 0.9843 1.7696 0.986 0.9835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 18 18 19 4 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 17 17 17 18 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 19 27 27 17 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 92.6022 136.5219 102.7364 111.4295 104.3705 105.3313 162.4076 163.6778 106.5807 127.8573 125.0164 99.4994 91.0254 98.1936 106.3844 120.4787 122.8183 95.9504 111.0821 96.9653 104.2111 92.4324 108.8761 103.418 95.5726 102.2208 165.6464 99.7472 107.9095 104.246 103.4767 108.8647 108.0153 166.372 91.9965 104.9587 129.2097 94.1397 123.9343 106.4755 120.3612 106.95 94.2707 106.2127 118.7728 109.4101 105.1867 98.0552 110.6614 107.3174 102.8393 104.3005 104.0806 98.9075 104.6855 88.713 125.0332 99.0098 123.7212 111.0891 106.3689 109.4663 101.7478 104.9904 98.8257 132.6332 104.9422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 1 4 6 6 14 14 17 12 23 17 6 29 23 35 1 1 26 1 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 42 8 9 11 15 16 19 21 25 27 30 31 34 37 39 40 41 42 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 10 32 14 10 20 35 23 20 29 26 29 38 32 38 38 4 38 10 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 8 1 1 13 11 4 1 8 1 1 1 2 1 2 6 23 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3229 171.013 172.3531 173.8681 171.3843 172.8232 175.0595 178.4031 172.9465 176.6822 174.9436 164.4969 176.2124 165.9446 171.3716 185.2734 170.5701 183.7591 177.6966 170.3976 184.4371 183.3789 190.7736 177.6675 183.4904 180.966 178.0653 184.963 181.577 176.3028 186.3192 186.5085 177.2641 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 39 40 42 3 3 3 39 39 39 42 42 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 9 9 16 16 16 9 9 9 15 15 15 19 27 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 20 20 20 20 20 20 35 35 35 35 35 35 18 18 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 5 8 18 5 8 18 5 8 18 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 11 42 15 21 22 13 21 33 34 33 34 33 34 17 17 17 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 2 21 22 2 21 22 13 36 37 13 36 37 4 4 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 65.5943 -168.9933 -39.7719 24.022 132.3968 -128.4528 150.4975 -101.1278 -1.9773 -101.6185 6.7562 105.9066 -12.5826 92.6123 -107.6879 -2.493 133.1665 -121.6386 -129.0541 -17.8319 120.922 87.7537 -161.0241 -22.2702 -25.6242 85.5979 -135.6481 -54.1462 56.023 38.9165 -55.9067 177.4497 -54.0867 49.9137 107.7744 -146.0308 -116.3694 -10.1746 -18.5292 87.6655 147.145 27.3749 -65.0567 -89.8708 174.8704 21.6424 -73.6164 133.3188 38.0599 102.7851 -149.9948 -20.1028 87.1173 -117.5802 -10.3601 -89.4248 163.7773 141.9469 35.149 43.7851 -63.0129 28.4115 -70.4368 -9.8411 -101.6258 131.3089 94.2666 2.4818 -124.5834 69.5754 -158.9406 -41.5766 11.8765 116.8241 -130.6632 -97.3801 7.5676 120.0802 -105.4679 122.8568 -7.2174 -1.9754 -133.6506 96.2751 -12.9338 101.7724 -134.2528 102.8281 -7.915 112.8147 -10.1044 -120.8475 51.8054 -62.1116 162.9852 49.0682 -134.8055 -25.8292 95.239 -155.7847 -35.4636 73.5126 7.1409 113.0401 134.6363 -119.4644 -101.6038 4.2955 -61.0799 160.9566 43.2189 -169.4729 52.5636 -65.1741 -153.1019 -49.7149 59.1113 -42.1248 61.2621 170.0883 119.8038 16.0712 -101.1187 30.6357 -73.0968 169.7132 -109.023 147.2445 30.0545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00024 0.00031 0.00035 0.00045 0.00078 0.00092 0.00096 0.00112 0.00129 0.00141 0.00149 0.00165 0.00181 0.00209 0.00222 0.00265 0.00280 0.00286 0.00323 0.00365 0.00403 0.00416 0.00444 0.00470 0.00494 0.00515 0.00543 0.00560 0.00569 0.00613 0.00635 0.00694 0.00727 0.00733 0.00750 0.00781 0.00791 0.00826 0.00833 0.00862 0.00877 0.00894 0.00936 0.00950 0.00962 0.01007 0.01018 0.01028 0.01090 0.01129 0.01159 0.01178 0.01205 0.01224 0.01255 0.01257 0.01277 0.01311 0.01351 0.01410 0.01439 0.01473 0.01520 0.01530 0.01565 0.01584 0.01659 0.01687 0.01793 0.01878 0.01917 0.01929 0.01955 0.02024 0.02058 0.03358 0.03446 0.03720 0.03745 0.03983 0.04246 0.04305 0.04450 0.04566 0.04739 0.04905 0.05073 0.05244 0.05500 0.05839 0.09392 0.31460 0.32637 0.33201 0.37145 0.38031 0.40241 0.41191 0.41964 0.42796 0.42933 0.43268 0.43494 0.44147 0.44552 0.44701 0.45781 0.46384 0.46695 0.46855 0.46979 0.47222 0.48155 0.52628 0.52743 0.52745 0.52754 0.52769 0.52805 Angle between quadratic step and forces= 77.68 degrees. 1 2 3 0.00150037 0.00000496 0.00000000 0.00000547 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.44660 3.31281 1.84909 1.85571 1.84921 3.50731 1.84992 1.82321 1.86682 3.50385 3.45576 1.82360 1.87118 3.43302 3.39741 3.34036 3.27428 1.85282 3.44479 1.84767 3.34462 3.53931 1.84793 1.85057 3.52574 3.45960 1.84711 1.85251 3.31760 3.43748 1.86599 1.82340 1.82355 1.87578 3.42757 3.22513 1.86685 1.82368 3.37713 1.85124 1.85950 3.36099 1.84095 1.85409 1.82329 1.86010 3.34415 1.86330 1.85852 1.61621 2.38276 1.79309 1.94481 1.82161 1.83838 2.83455 2.85672 1.86018 2.23153 2.18195 1.73659 1.58869 1.71380 1.85676 2.10275 2.14358 1.67465 1.93875 1.69236 1.81883 1.61325 1.90025 1.80498 1.66806 1.78409 2.89108 1.74092 1.88338 1.81944 1.80601 1.90005 1.88522 2.90374 1.60564 1.83187 2.25513 1.64305 2.16306 1.85835 2.10070 1.86663 1.64533 1.85376 2.07298 1.90957 1.83585 1.71139 1.93141 1.87304 1.79488 1.82039 1.81655 1.72626 1.82711 1.54833 2.18224 1.72805 2.15934 1.93887 1.85649 1.91055 1.77583 1.83243 1.72483 2.31489 1.83159 2.94891 2.99015 2.98474 3.00813 3.03457 2.99122 3.01633 3.05536 3.11372 3.01849 3.08369 3.05334 2.87101 3.07549 2.89628 2.99100 3.23363 2.97701 3.20720 3.10139 2.97400 3.21903 3.20057 3.32963 3.10088 3.20251 3.15845 3.10783 3.22821 3.16912 3.07707 3.25188 3.25519 3.09384 1.14484 -2.94949 -0.69415 0.41926 2.31076 -2.24192 2.62668 -1.76501 -0.03451 -1.77358 0.11792 1.84842 -0.21961 1.61639 -1.87951 -0.04351 2.32419 -2.12299 -2.25242 -0.31123 2.11049 1.53159 -2.81040 -0.38869 -0.44723 1.49397 -2.36751 -0.94503 0.97779 0.67922 -0.97576 3.09708 -0.94399 0.87116 1.88102 -2.54872 -2.03103 -0.17758 -0.32340 1.53005 2.56816 0.47778 -1.13545 -1.56854 3.05206 0.37773 -1.28485 2.32685 0.66427 1.79394 -2.61790 -0.35086 1.52048 -2.05216 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3.44731 3.31238 1.84911 1.85576 1.84925 3.50660 1.84988 1.82322 1.86687 3.50397 3.45538 1.82362 1.87126 3.43330 3.39699 3.34011 3.27397 1.85285 3.44421 1.84774 3.34420 3.53856 1.84793 1.85054 3.52576 3.45989 1.84713 1.85256 3.31751 3.43697 1.86603 1.82340 1.82356 1.87581 3.42774 3.22535 1.86687 1.82368 3.37737 1.85127 1.85954 3.36066 1.84100 1.85408 1.82330 1.86016 3.34367 1.86335 1.85849 1.61526 2.38411 1.79287 1.94489 1.82075 1.83836 2.83533 2.85602 1.86013 2.22989 2.18314 1.73527 1.58877 1.71523 1.85659 2.10222 2.14453 1.67460 1.93809 1.69255 1.81864 1.61297 1.90095 1.80475 1.66855 1.78428 2.89302 1.74076 1.88252 1.81938 1.80605 1.89961 1.88538 2.90395 1.60665 1.83097 2.25399 1.64345 2.16376 1.85849 2.10007 1.86686 1.64413 1.85376 2.07349 1.91077 1.83590 1.71158 1.93277 1.87174 1.79468 1.82049 1.81641 1.72665 1.82699 1.54889 2.18084 1.72617 2.16039 1.94018 1.85643 1.90737 1.77693 1.83280 1.72585 2.31603 1.83164 2.94900 2.99080 2.98503 3.00704 3.03403 2.99151 3.01608 3.05508 3.11375 3.01830 3.08450 3.05339 2.87141 3.07553 2.89531 2.99085 3.23402 2.97714 3.20663 3.10090 2.97363 3.21883 3.19996 3.32960 3.10120 3.20247 3.15796 3.10743 3.22775 3.16964 3.07727 3.25152 3.25574 3.09343 1.14296 -2.95141 -0.69488 0.41968 2.31136 -2.24271 2.62684 -1.76466 -0.03555 -1.77458 0.11711 1.84622 -0.22025 1.61546 -1.87887 -0.04317 2.32500 -2.12248 -2.25048 -0.31211 2.11161 1.53251 -2.81231 -0.38858 -0.44581 1.49256 -2.36690 -0.94103 0.98241 0.67606 -0.97955 3.09522 -0.94237 0.87308 1.88298 -2.54679 -2.03204 -0.17862 -0.32286 1.53056 2.57120 0.48325 -1.13011 -1.56910 3.05170 0.37673 -1.28566 2.32521 0.66282 1.79305 -2.61899 -0.35125 1.51989 -2.05290 -0.18175 -1.55914 2.86068 2.47892 0.61555 0.76579 -1.09758 0.50302 -1.22272 -0.17305 -1.77612 2.28818 1.64384 0.04077 -2.17812 1.20876 -2.77849 -0.73256 0.20752 2.03831 -2.28029 -1.69828 0.13251 2.09709 -1.83940 2.14638 -0.12643 -0.03364 -2.33105 1.67933 -0.23061 1.77141 -2.34285 1.79544 -0.13836 1.96964 -0.17526 -2.10905 0.90525 -1.08455 2.84564 0.85584 -2.35366 -0.45209 1.66185 -2.71976 -0.62075 1.28082 0.12556 1.97385 2.34939 -2.08550 -1.77240 0.07589 -1.06628 2.81337 0.75527 -2.95851 0.92114 -1.13696 -2.67282 -0.86754 1.03236 -0.73723 1.06805 2.96795 2.09280 0.28123 -1.76612 0.53638 -1.27519 2.96065 -1.90418 2.56744 0.52009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.005269 0.001505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.412969e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.6556294555 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) -0.0452152615 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.973902 0.000000 1.823860 3.211133 0.000000 2.784407 4.847984 4.416226 0.000000 3.472747 5.388479 4.924142 0.964801 0.000000 4.452854 3.104642 4.972088 6.218116 7.044603 0.000000 5.368465 3.691803 5.860077 7.012533 7.815520 0.965006 0.000000 2.893586 4.362767 4.613482 0.987879 1.565476 5.658694 6.378772 0.000000 4.411356 3.022446 4.559982 6.541479 7.353902 0.990185 1.565497 6.084093 0.000000 2.801496 0.978560 3.571231 4.293466 4.904588 2.788821 3.406390 3.690404 3.005364 0.000000 3.255998 1.545958 3.979864 4.867320 5.581822 1.816677 2.451523 4.254155 2.157255 0.980473 0.000000 2.777002 3.546854 0.978934 5.389826 5.869671 5.241955 6.077577 5.568543 4.663000 4.096755 4.425268 0.000000 3.055213 3.841229 1.535744 5.779861 6.372285 4.915171 5.757459 5.942758 4.256859 4.318206 4.435393 0.977742 0.000000 4.606664 3.367153 4.049169 7.172531 7.922664 2.714286 3.186735 6.889342 1.732675 3.787096 3.268398 3.790310 3.270994 0.000000 4.242125 2.677116 3.563000 6.815472 7.487109 2.993139 3.494939 6.524840 2.128881 3.293953 2.993666 3.276133 2.990052 0.977883 0.000000 4.234471 3.687632 3.565938 6.889975 7.660499 3.143341 3.785231 6.731075 2.237123 4.053192 3.609169 3.289682 2.589482 0.979282 1.544850 0.000000 4.100144 6.328218 5.748679 2.813531 3.530173 6.345422 7.115661 3.067193 6.790826 5.601244 5.707502 6.666892 6.653978 7.661795 7.663473 7.237675 0.000000 3.516840 5.817119 5.205042 1.854158 2.562112 6.298525 7.097382 2.240179 6.701938 5.135145 5.399459 6.160388 6.279734 7.487498 7.367257 7.092506 0.977451 0.000000 4.074624 5.907990 5.787325 3.055341 3.864339 5.630783 6.339201 2.996825 6.172377 5.101488 5.099107 6.687971 6.631001 7.213651 7.256026 6.880716 0.980308 1.537216 0.000000 3.747747 1.855990 2.957593 6.116294 6.595358 4.025868 4.564055 5.843307 3.473677 2.804423 3.086147 2.741453 3.055216 2.829277 1.865739 3.132125 7.626902 7.109535 7.326691 0.000000 3.258771 2.316428 2.104126 5.787238 6.259714 4.431946 5.106161 5.671256 3.840653 3.153587 3.493947 1.769897 2.195709 3.023862 2.173017 3.010648 7.284279 6.751501 7.097140 0.987437 0.000000 4.546982 2.576808 3.613765 6.799415 7.184896 4.841725 5.274984 6.530872 4.276369 3.555249 3.901806 3.264296 3.682619 3.506578 2.534161 3.875171 8.490426 7.923389 8.212405 0.964902 1.564128 0.000000 4.368180 5.236963 6.035905 3.931179 4.769639 4.389184 4.925421 3.416519 5.130064 4.319734 4.085911 6.855988 6.745856 6.488015 6.585298 6.373013 2.791044 3.080826 1.819037 6.831888 6.839063 7.719616 0.000000 5.322698 5.969795 6.974725 4.749168 5.526978 4.825655 5.210903 4.189017 5.652807 5.028214 4.715641 7.775791 7.637564 7.128237 7.279859 7.072630 3.417458 3.822576 2.452459 7.606808 7.681841 8.483090 0.964981 0.000000 4.160764 4.912168 5.659858 4.362048 5.272782 3.645860 4.222532 3.906508 4.344141 4.061865 3.651552 6.398651 6.171480 5.699036 5.899908 5.562925 3.217380 3.540868 2.312359 6.373741 6.379399 7.296041 0.992622 1.565683 0.000000 4.337727 6.889423 5.318959 4.564354 5.323615 6.543029 7.410124 5.034501 6.665322 6.420477 6.352431 6.007768 5.687431 7.087149 7.291654 6.381362 2.742115 3.198423 3.165917 7.645273 7.086341 8.540758 4.447525 5.115319 4.228349 0.000000 4.062074 6.589090 5.332191 3.801274 4.564811 6.376055 7.225325 4.235934 6.618082 6.023614 6.017922 6.128882 5.927628 7.213370 7.341386 6.603874 1.755601 2.268752 2.260015 7.549535 7.058260 8.444024 3.735802 4.412829 3.702371 0.987894 0.000000 4.504359 7.264325 5.326164 4.644024 5.284685 7.240480 8.141676 5.273016 7.291274 6.871234 6.909176 5.994382 5.743503 7.550636 7.685350 6.793848 3.166572 3.445249 3.787777 7.897447 7.246941 8.746287 5.222504 5.930073 5.070027 0.965051 1.551372 0.000000 4.202922 4.727737 5.247267 5.346907 6.302717 2.772573 3.421876 5.011775 3.246541 4.104403 3.442812 5.786604 5.332569 4.473679 4.898539 4.265734 4.312178 4.629476 3.601560 5.812140 5.793344 6.762916 2.696443 3.153109 1.706663 4.259671 4.112772 5.122066 0.000000 4.161199 4.070644 5.055239 5.576057 6.502664 1.797834 2.458458 5.137413 2.343792 3.503397 2.706413 5.514209 5.085629 3.746614 4.158067 3.716559 4.990696 5.162196 4.256896 5.138759 5.250903 6.063944 3.136259 3.585325 2.206288 5.054152 4.897069 5.857870 0.979632 0.000000 3.538849 4.537862 4.486982 4.932495 5.892112 3.102091 3.912101 4.755674 3.334597 4.019875 3.500346 5.031983 4.551097 4.232286 4.612029 3.836864 3.995297 4.244842 3.469045 5.453096 5.279310 6.417441 3.039501 3.692228 2.151124 3.548261 3.515230 4.343884 0.984007 1.550536 0.000000 3.524056 3.760021 5.171620 2.735531 3.271536 4.612580 5.151289 1.767642 5.233686 2.875058 3.264612 6.026331 6.302891 6.362939 6.043318 6.429123 3.914290 3.413470 3.381573 5.538525 5.656535 6.235751 2.790189 3.387084 3.258741 5.879796 5.110105 6.348524 4.437196 4.343174 4.505416 0.000000 3.058808 2.794220 4.528800 3.084623 3.661503 3.910337 4.473960 2.216188 4.449854 1.909606 2.384958 5.312503 5.593812 5.504537 5.129585 5.630803 4.426923 3.911960 3.895990 4.595186 4.775317 5.292910 3.187448 3.855653 3.377724 6.009167 5.355702 6.475469 4.207814 3.934209 4.231657 0.974190 0.000000 3.657652 4.127590 5.372717 2.988847 3.692767 4.312255 4.859636 2.150411 5.011101 3.180398 3.302280 6.229378 6.362103 6.268670 6.098389 6.282079 3.366422 3.093308 2.662732 5.884576 5.972447 6.669106 1.813792 2.430221 2.339187 5.315642 4.543985 5.894667 3.685185 3.722440 3.848324 0.981140 1.548001 0.000000 3.901106 4.628940 3.075893 6.526372 7.289758 4.411642 5.214392 6.625507 3.709756 4.891001 4.630341 2.830541 1.872922 2.804605 3.122082 1.830741 6.634919 6.530131 6.498285 4.123631 3.563541 4.873391 6.467250 7.255453 5.696005 5.223265 5.645410 5.474122 4.449240 4.286729 3.692214 6.772245 6.120598 6.564678 0.000000 4.752445 5.582991 3.861271 7.303320 8.063651 5.180785 5.931446 7.463930 4.457186 5.850711 5.556729 3.524806 2.552148 3.461806 3.884681 2.498749 7.216178 7.181690 7.128426 4.968977 4.386789 5.651647 7.177858 7.936260 6.376763 5.487670 6.048036 5.686509 5.039052 4.959615 4.281359 7.669843 7.050000 7.415386 0.964842 0.000000 3.410044 4.609304 3.017295 5.846951 6.657304 4.251976 5.125697 5.976838 3.739966 4.683332 4.420128 3.081839 2.248141 3.280715 3.598950 2.370088 5.711892 5.669179 5.592632 4.482645 3.924804 5.324356 5.669921 6.466353 4.918288 4.263222 4.679394 4.571510 3.749428 3.761394 2.897015 6.196123 5.646852 5.904420 0.984322 1.560484 0.000000 2.736384 4.625752 3.325198 4.540372 5.428095 4.204772 5.132904 4.691959 4.096347 4.352086 4.144363 3.861379 3.364316 4.333200 4.559721 3.636713 3.969739 4.025763 3.859350 5.145062 4.660137 6.070426 4.159755 4.984951 3.519035 2.759332 2.999585 3.253675 2.761149 3.131543 1.778559 5.029867 4.710211 4.597782 2.730624 3.275389 1.769648 0.000000 1.753062 3.930330 2.586507 3.740357 4.599223 4.131508 5.091749 3.894690 4.052513 3.665794 3.652427 3.290392 3.022436 4.292400 4.306632 3.690017 3.745161 3.569248 3.670268 4.550233 4.045151 5.459448 4.007349 4.919055 3.515256 3.100128 3.103453 3.463496 3.094755 3.308904 2.202183 4.342092 3.982758 4.063827 2.966873 3.682796 2.153906 0.986014 0.000000 0.978496 3.575660 2.621817 1.828709 2.509942 5.096616 5.982471 2.093977 5.193081 3.246970 3.794298 3.599579 3.956778 5.541346 5.168554 5.191861 3.517123 2.783622 3.609793 4.546895 4.099100 5.288374 4.158357 5.107614 4.170025 4.219187 3.767411 4.323680 4.572060 4.650479 3.967245 3.136369 2.916384 3.333134 4.799954 5.610237 4.223375 3.249881 2.298721 0.000000 3.185038 5.436311 3.935836 4.447739 5.315458 5.040009 5.948687 4.737058 5.019685 5.086838 4.936886 4.537050 4.100091 5.311962 5.536884 4.594875 3.429790 3.614090 3.491238 6.032551 5.499835 6.945260 4.168480 4.964627 3.653249 1.787099 2.159731 2.311299 3.168567 3.757745 2.243970 5.293848 5.142172 4.798610 3.517586 3.907439 2.540962 0.983487 1.561905 3.450181 0.000000 0.982002 2.105224 2.254001 3.064913 3.760666 3.720181 4.584809 2.844320 3.763419 1.822903 2.332545 3.076931 3.343398 4.168722 3.752467 3.995239 4.429810 3.878688 4.196513 3.235892 2.997187 4.067607 4.082202 4.989545 3.854027 4.958224 4.612271 5.260559 3.921516 3.691647 3.444168 2.971534 2.311763 3.170454 4.098901 5.025341 3.694160 3.111537 2.211804 1.558813 3.708591 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:-.0463,.1119,-1.5813;1.8713,-2.0049,-.7529;1.5131,.8576,-2.1633;-2.5685,-.8232,-2.3004;-2.8741,-1.1456,-3.1568;1.604,-1.3793,2.2763;1.944,-1.9937,2.9382;-2.3568,-1.6211,-1.7579;2.3735,-.8282,1.9854;1.0029,-2.1651,-.3311;1.1557,-1.9676,.617;2.4383,1.1709,-2.2269;2.5489,1.7162,-1.4229;3.6163,.0995,1.2128;3.6875,-.3894,.3689;3.2328,.9641,.9587;-3.8939,.5526,-.2348;-3.522,.155,-1.0466;-3.5588,-.0298,.479;3.4529,-1.1994,-1.2954;3.1734,-.3644,-1.7423;4.1735,-1.5644,-1.8232;-2.7302,-1.1883,1.6105;-3.2167,-1.5879,2.3418;-1.9687,-.6995,2.0185;-2.7566,3.0162,.1607;-3.1918,2.1459,-.01;-2.853,3.5127,-.6612;-.6424,.2175,2.5778;.1464,-.3626,2.5483;-.4982,.8612,1.8477;-1.8068,-2.7473,-.5113;-.8386,-2.6396,-.5051;-2.1165,-2.2593,.2815;2.4364,2.4699,.288;2.7082,3.3669,.5171;1.4599,2.437,.407;-.2358,1.9327,.4525;-.2224,1.2896,-.2948;-.9119,-.121,-1.9737;-1.0804,2.4256,.3479;.2599,-.7025,-1.1259; 0.4006318 0.2495256 0.2343887 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= 1.53D-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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74653509540 -1070.74653510 1 1.067093784505e+03 -5.118419207724e+03 1.686954570760e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 6.11D+01 1.41D+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= 1.82D+00 1.40D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.80D-02 1.17D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.12D-05 5.89D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 7.18D-08 1.70D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.62D-11 5.08D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.00D-14 2.14D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 5.54D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 706 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.646 -0.284 157.843 0.663 -1.108 154.909 146.909 -0.465 146.058 0.520 -1.208 144.612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15582.900S Tue Nov 5 07:09:38 2024 -19.12937 -19.12892 -19.12831 -19.12830 -19.12621 -19.12100 -19.12049 -19.11939 -19.11623 -19.11599 -19.11598 -19.11544 -19.11329 -19.11059 -1.02975 -1.02384 -1.02059 -1.01942 -1.01561 -1.01353 -1.01143 -1.00586 -1.00265 -0.99990 -0.99908 -0.99226 -0.99133 -0.98791 -0.54676 -0.54543 -0.54219 -0.53934 -0.53597 -0.53230 -0.53046 -0.52885 -0.52518 -0.52463 -0.52144 -0.52076 -0.51897 -0.51763 -0.44885 -0.43813 -0.43433 -0.42030 -0.41557 -0.41182 -0.40108 -0.39837 -0.39729 -0.39070 -0.38197 -0.38021 -0.37352 -0.36196 -0.33026 -0.32932 -0.32804 -0.32780 -0.32531 -0.32397 -0.32312 -0.32029 -0.31893 -0.31779 -0.31751 -0.31574 -0.31418 -0.31270 0.00013 0.02686 0.03820 0.04216 0.05810 0.06123 0.07404 0.08271 0.08860 0.10340 0.10533 0.10570 0.11123 0.11215 0.11417 0.12572 0.13397 0.13742 0.14218 0.14581 0.14976 0.15307 0.15417 0.16253 0.17063 0.17293 0.17675 0.17760 0.19041 0.19286 0.19679 0.19970 0.20360 0.21009 0.21064 0.21282 0.21827 0.22554 0.23141 0.23334 0.23502 0.23740 0.24740 0.25089 0.25309 0.25431 0.25988 0.26342 0.26577 0.26835 0.27064 0.27297 0.27782 0.28088 0.28102 0.28226 0.28729 0.29064 0.29249 0.29473 0.30042 0.30232 0.30469 0.30858 0.31877 0.32087 0.33070 0.34131 0.34950 0.35481 0.37774 0.40023 0.41849 0.44801 0.45195 0.45535 0.46586 0.46994 0.47807 0.49133 0.49380 0.50254 0.51861 0.52129 0.53266 0.53764 0.55048 0.55572 0.56161 0.56507 0.57034 0.57808 0.58680 0.59053 0.59649 0.59926 0.60267 0.61347 0.61775 0.62621 0.62932 0.64384 0.64790 0.66244 0.66582 0.67418 0.67588 0.68913 0.69538 0.70596 0.71580 0.73359 0.94689 0.95410 0.96455 0.96769 0.97281 0.97981 0.98225 0.98826 0.99496 1.00922 1.01686 1.02244 1.02622 1.03116 1.03605 1.04135 1.04356 1.04415 1.05833 1.06108 1.06529 1.07022 1.07465 1.08067 1.08222 1.09155 1.09610 1.10133 1.10594 1.10874 1.11609 1.12108 1.12565 1.12880 1.13622 1.14356 1.15781 1.16770 1.17332 1.17888 1.20218 1.20790 1.23281 1.25176 1.26325 1.27556 1.28157 1.28864 1.29604 1.30236 1.30913 1.31124 1.31730 1.31854 1.33115 1.33269 1.34917 1.35291 1.35639 1.37149 1.37944 1.38563 1.39525 1.40707 1.41062 1.41305 1.43429 1.44159 1.44885 1.46174 1.46478 1.47312 1.47795 1.49249 1.49534 1.51572 1.52038 1.52222 1.54203 1.54996 1.55753 1.56302 1.57620 1.58421 1.59893 1.60586 1.61295 1.62159 1.62645 1.65102 1.65612 1.65878 1.67860 1.68799 1.69638 1.70183 1.70681 1.71337 1.73598 1.75889 1.76552 1.76810 1.77914 1.79021 1.79478 1.80928 1.82059 1.83045 1.84243 1.85981 1.87821 1.89215 2.03153 2.04587 2.04804 2.05192 2.05364 2.05424 2.18916 2.20705 2.20902 2.24688 2.26147 2.26997 2.28640 2.29840 2.33272 2.33876 2.34685 2.35128 2.35717 2.37502 2.38519 2.39024 2.40803 2.42591 2.43549 2.44532 2.47133 2.50163 2.53458 2.54515 2.55109 2.57789 2.58839 2.59721 2.66491 2.67477 2.68532 2.69411 2.70122 2.70983 2.73366 2.73760 2.73969 2.75131 2.76694 2.77162 2.78857 2.78985 2.81757 2.83916 2.84673 2.85896 2.86537 2.88759 2.89775 2.92622 3.07174 3.07586 3.08005 3.08522 3.09038 3.09459 3.09875 3.10235 3.10495 3.10712 3.11224 3.11755 3.12184 3.13088 3.13396 3.14375 3.15219 3.15358 3.15748 3.16184 3.16434 3.16771 3.17615 3.18421 3.18576 3.18797 3.19936 3.21648 3.30404 3.30597 3.31495 3.31599 3.31879 3.32856 3.33271 3.34775 3.35892 3.36381 3.37139 3.37444 3.38384 3.40770 3.68550 3.68712 3.70122 3.71077 3.71303 3.72331 3.73098 3.73638 3.74514 3.75538 3.75781 3.76423 3.77808 3.79280 3.90520 3.91797 3.92235 3.92446 3.93044 3.93241 3.93683 3.94838 3.94988 3.95898 3.96712 3.98267 4.00030 4.00947 5.00753 5.01431 5.02110 5.02744 5.03374 5.03777 5.03886 5.04495 5.05140 5.05768 5.06116 5.08288 5.12297 5.14973 5.38405 5.39930 5.41035 5.43464 5.43963 5.44864 5.45960 5.46114 5.47723 5.48465 5.50523 5.50651 5.53397 5.58856 5.65135 5.66209 5.66929 5.67071 5.67503 5.68264 5.69396 5.69942 5.70697 5.74396 5.75357 5.75740 5.77936 5.81625 49.88241 49.90824 49.91027 49.91881 49.92136 49.92368 49.92743 49.93447 49.94018 49.95295 49.95977 49.96464 49.97161 49.98930 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 -0.790115 0.397880 0.363265 -0.754201 0.354955 -0.778650 0.350825 0.382523 0.410405 -0.780331 0.390284 -0.718061 0.367803 -0.739224 0.369343 0.390599 -0.737215 0.369437 0.370479 -0.774852 0.394498 0.356741 -0.779947 0.341083 0.434964 -0.761924 0.423620 0.319147 -0.798524 0.398088 0.392925 -0.742448 0.376607 0.394185 -0.757017 0.362152 0.384042 -0.852240 0.408863 0.415541 0.465595 0.378898 -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 0.004325 -0.016722 -0.017420 0.007834 0.013007 0.020717 0.002702 -0.023613 -0.003900 -0.019158 -0.007511 0.028345 -0.010824 0.022218 -0.00000 1.27857806e+00 -6.70097643e-01 -8.77859552e-01 1.59646224e+02 -2.84400076e-01 1.57843317e+02 6.62623606e-01 -1.10819862e+00 1.54909467e+02 -9.5543 -0.0006 0.0002 0.0008 4.2750 10.5323 29.0752 35.1264 41.3186 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 28.7698 35.1138 41.2714 48.4184 52.6496 57.7204 58.3948 61.7384 64.0296 70.5109 72.1080 78.1753 89.2051 105.8529 128.4444 139.4121 155.2035 164.0200 169.0314 174.9513 178.4056 182.9582 186.4024 192.4678 201.1706 208.6434 214.3928 223.5555 225.3723 228.7178 232.2912 236.2104 243.5256 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF4/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 CONF4 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 1293.6556294555 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) -0.0452152615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.973902 0.000000 1.823860 3.211133 0.000000 2.784407 4.847984 4.416226 0.000000 3.472747 5.388479 4.924142 0.964801 0.000000 4.452854 3.104642 4.972088 6.218116 7.044603 0.000000 5.368465 3.691803 5.860077 7.012533 7.815520 0.965006 0.000000 2.893586 4.362767 4.613482 0.987879 1.565476 5.658694 6.378772 0.000000 4.411356 3.022446 4.559982 6.541479 7.353902 0.990185 1.565497 6.084093 0.000000 2.801496 0.978560 3.571231 4.293466 4.904588 2.788821 3.406390 3.690404 3.005364 0.000000 3.255998 1.545958 3.979864 4.867320 5.581822 1.816677 2.451523 4.254155 2.157255 0.980473 0.000000 2.777002 3.546854 0.978934 5.389826 5.869671 5.241955 6.077577 5.568543 4.663000 4.096755 4.425268 0.000000 3.055213 3.841229 1.535744 5.779861 6.372285 4.915171 5.757459 5.942758 4.256859 4.318206 4.435393 0.977742 0.000000 4.606664 3.367153 4.049169 7.172531 7.922664 2.714286 3.186735 6.889342 1.732675 3.787096 3.268398 3.790310 3.270994 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0.4006318 0.2495256 0.2343887 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= 1.53D-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= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74653509539 -1070.74653510 1 1.067093708879e+03 -5.118419184269e+03 1.686954622932e+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. PT183.100S Tue Nov 5 07:10:02 2024 -19.12937 -19.12892 -19.12831 -19.12830 -19.12621 -19.12099 -19.12049 -19.11939 -19.11623 -19.11599 -19.11598 -19.11544 -19.11329 -19.11058 -1.02975 -1.02384 -1.02059 -1.01942 -1.01561 -1.01353 -1.01143 -1.00586 -1.00265 -0.99990 -0.99908 -0.99226 -0.99133 -0.98791 -0.54676 -0.54543 -0.54219 -0.53934 -0.53597 -0.53230 -0.53046 -0.52885 -0.52518 -0.52463 -0.52144 -0.52076 -0.51897 -0.51763 -0.44885 -0.43813 -0.43433 -0.42030 -0.41557 -0.41182 -0.40108 -0.39837 -0.39729 -0.39070 -0.38197 -0.38021 -0.37352 -0.36196 -0.33026 -0.32932 -0.32804 -0.32780 -0.32531 -0.32397 -0.32312 -0.32029 -0.31893 -0.31779 -0.31751 -0.31574 -0.31418 -0.31270 0.00013 0.02686 0.03820 0.04216 0.05810 0.06123 0.07404 0.08271 0.08860 0.10340 0.10533 0.10570 0.11123 0.11215 0.11417 0.12572 0.13397 0.13742 0.14218 0.14581 0.14976 0.15307 0.15417 0.16253 0.17063 0.17293 0.17675 0.17760 0.19041 0.19286 0.19679 0.19970 0.20360 0.21009 0.21064 0.21282 0.21827 0.22554 0.23141 0.23334 0.23502 0.23740 0.24740 0.25089 0.25309 0.25431 0.25988 0.26342 0.26577 0.26835 0.27064 0.27297 0.27782 0.28088 0.28102 0.28226 0.28729 0.29064 0.29249 0.29473 0.30042 0.30232 0.30469 0.30858 0.31877 0.32087 0.33070 0.34131 0.34950 0.35481 0.37774 0.40023 0.41849 0.44801 0.45195 0.45535 0.46586 0.46994 0.47807 0.49133 0.49380 0.50254 0.51861 0.52129 0.53266 0.53764 0.55048 0.55572 0.56161 0.56507 0.57034 0.57808 0.58680 0.59053 0.59649 0.59926 0.60267 0.61347 0.61775 0.62621 0.62932 0.64384 0.64790 0.66244 0.66582 0.67418 0.67588 0.68913 0.69538 0.70596 0.71580 0.73359 0.94689 0.95410 0.96455 0.96769 0.97281 0.97981 0.98225 0.98826 0.99496 1.00922 1.01686 1.02244 1.02622 1.03116 1.03605 1.04135 1.04356 1.04415 1.05833 1.06108 1.06529 1.07022 1.07465 1.08067 1.08222 1.09155 1.09610 1.10133 1.10594 1.10874 1.11609 1.12108 1.12565 1.12880 1.13622 1.14356 1.15781 1.16770 1.17332 1.17888 1.20218 1.20790 1.23281 1.25176 1.26325 1.27556 1.28157 1.28864 1.29604 1.30236 1.30913 1.31124 1.31730 1.31854 1.33115 1.33269 1.34917 1.35291 1.35639 1.37149 1.37944 1.38563 1.39525 1.40707 1.41062 1.41305 1.43429 1.44159 1.44885 1.46174 1.46478 1.47312 1.47795 1.49249 1.49534 1.51572 1.52038 1.52222 1.54203 1.54996 1.55753 1.56302 1.57620 1.58421 1.59893 1.60586 1.61295 1.62159 1.62645 1.65102 1.65612 1.65878 1.67860 1.68799 1.69638 1.70183 1.70681 1.71337 1.73598 1.75889 1.76552 1.76810 1.77914 1.79021 1.79478 1.80928 1.82059 1.83045 1.84243 1.85981 1.87821 1.89215 2.03153 2.04587 2.04804 2.05192 2.05364 2.05424 2.18916 2.20705 2.20902 2.24688 2.26147 2.26997 2.28640 2.29841 2.33272 2.33876 2.34685 2.35128 2.35717 2.37502 2.38519 2.39024 2.40803 2.42591 2.43549 2.44532 2.47133 2.50163 2.53458 2.54515 2.55109 2.57789 2.58839 2.59721 2.66491 2.67477 2.68533 2.69411 2.70122 2.70983 2.73366 2.73760 2.73969 2.75131 2.76694 2.77162 2.78857 2.78985 2.81757 2.83916 2.84673 2.85896 2.86537 2.88759 2.89775 2.92622 3.07174 3.07586 3.08005 3.08522 3.09038 3.09459 3.09875 3.10236 3.10495 3.10712 3.11224 3.11755 3.12184 3.13088 3.13396 3.14375 3.15219 3.15358 3.15748 3.16184 3.16434 3.16771 3.17615 3.18421 3.18576 3.18797 3.19936 3.21648 3.30404 3.30597 3.31495 3.31599 3.31879 3.32856 3.33271 3.34775 3.35892 3.36381 3.37139 3.37444 3.38384 3.40770 3.68550 3.68712 3.70122 3.71077 3.71303 3.72331 3.73098 3.73638 3.74514 3.75538 3.75781 3.76423 3.77808 3.79280 3.90520 3.91797 3.92235 3.92446 3.93044 3.93241 3.93683 3.94838 3.94988 3.95898 3.96712 3.98267 4.00030 4.00947 5.00753 5.01431 5.02110 5.02744 5.03374 5.03777 5.03886 5.04495 5.05140 5.05768 5.06116 5.08288 5.12297 5.14973 5.38405 5.39930 5.41035 5.43464 5.43963 5.44864 5.45960 5.46114 5.47723 5.48465 5.50523 5.50651 5.53397 5.58856 5.65135 5.66209 5.66929 5.67071 5.67503 5.68264 5.69396 5.69942 5.70697 5.74396 5.75357 5.75740 5.77936 5.81625 49.88241 49.90824 49.91027 49.91881 49.92136 49.92368 49.92743 49.93447 49.94019 49.95295 49.95977 49.96464 49.97161 49.98930 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 -0.790114 0.397880 0.363265 -0.754201 0.354956 -0.778650 0.350825 0.382524 0.410405 -0.780332 0.390285 -0.718061 0.367803 -0.739224 0.369343 0.390598 -0.737214 0.369437 0.370479 -0.774852 0.394498 0.356741 -0.779948 0.341083 0.434965 -0.761923 0.423619 0.319146 -0.798521 0.398086 0.392924 -0.742446 0.376607 0.394185 -0.757015 0.362151 0.384041 -0.852241 0.408863 0.415541 0.465595 0.378898 -0.00000 3.2498 -1.7032 -2.2313 4.2943 -102.5576 -92.5566 -90.5279 0.9885 6.6263 -8.0462 -7.3436 2.6574 4.6862 0.9885 6.6263 -8.0462 73.9352 80.2953 -15.8020 55.9384 -55.2307 -38.2231 -42.1822 -70.2474 7.5333 40.5518 -3747.9543 -1643.7642 -1306.3076 24.7251 -192.8267 25.2571 -107.1006 162.4642 -21.4577 -734.1560 -633.2069 -428.7591 -8.5435 104.6439 -27.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7465351 RMSD=9.463e-09 Dipole=1.2792467,-1.0806087,0.2241342 Quadrupole=-6.0447365,-2.9521197,8.9968562,3.683265,-0.7354298,2.5132339 PG=C01 [X(H28O14)] 0 0.2215816035 -1.1149139099 -1.0989369735 0 1.6174341017 -1.8479998316 1.4226247769 0 1.9531764869 -1.0381953145 -1.6665286659 0 -2.2688332577 -2.3131413271 -1.438060466 0 -2.480318654 -3.1757891547 -1.8148277943 0 0.970112456 0.8426067126 2.8298954834 0 1.0965850026 0.9440058977 3.7811894668 0 -2.2774755213 -2.4244320542 -0.4565078582 0 1.8544565366 0.997924562 2.4124298237 0 0.6782685732 -1.6496211631 1.6128709751 0 0.7062361814 -0.8024049961 2.1055870135 0 2.9146508981 -0.8649613295 -1.7287305749 0 2.9803194831 0.1011840085 -1.5937081789 0 3.3374892546 1.0451110528 1.5176957278 0 3.4643205133 0.0889155051 1.3568859385 0 3.1431643208 1.4147544603 0.6319226698 0 -3.6717594676 0.1256601428 -1.4366486512 0 -3.2426130638 -0.7413535595 -1.5763995667 0 -3.5533302361 0.2871607032 -0.4770155295 0 3.3739132766 -1.7018444617 0.8411464456 0 3.3071536537 -1.4953138669 -0.1221401583 0 4.1022477855 -2.3274376846 0.9370536847 0 -3.113530685 0.3936010799 1.2848426037 0 -3.7688694754 0.6746238502 1.9350313453 0 -2.3592598701 1.0348701781 1.3565955006 0 -2.2337192399 2.0603807357 -2.7435878862 0 -2.7692775897 1.3529607038 -2.3092273714 0 -2.1159842041 1.7648606845 -3.6547019716 0 -1.0108699286 2.0808854146 1.3367322137 0 -0.3306155526 1.6909117956 1.9239746003 0 -0.6500552441 1.9553160032 0.4299160474 0 -2.1223831582 -2.2146035818 1.2917700319 0 -1.1631900669 -2.12301498 1.4353177839 0 -2.4734384856 -1.3015054045 1.366923981 0 2.7161833387 1.8843204357 -1.0852865866 0 3.0875251907 2.6504955914 -1.5391589626 0 1.7406863437 1.9361883911 -1.206141921 0 0.0012399134 1.6110999926 -1.1889116218 0 0.0315332862 0.6255523029 -1.187729677 0 -0.5955713461 -1.5782069924 -1.3729360508 0 -0.7256957734 1.8417169298 -1.8098997998 0 0.3163147504 -1.3011057775 -0.1394134152 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:.2216,-1.1149,-1.0989;1.6174,-1.848,1.4226;1.9532,-1.0382,-1.6665;-2.2688,-2.3131,-1.4381;-2.4803,-3.1758,-1.8148;.9701,.8426,2.8299;1.0966,.944,3.7812;-2.2775,-2.4244,-.4565;1.8545,.9979,2.4124;.6783,-1.6496,1.6129;.7062,-.8024,2.1056;2.9147,-.865,-1.7287;2.9803,.1012,-1.5937;3.3375,1.0451,1.5177;3.4643,.0889,1.3569;3.1432,1.4148,.6319;-3.6718,.1257,-1.4366;-3.2426,-.7414,-1.5764;-3.5533,.2872,-.477;3.3739,-1.7018,.8411;3.3072,-1.4953,-.1221;4.1022,-2.3274,.9371;-3.1135,.3936,1.2848;-3.7689,.6746,1.935;-2.3593,1.0349,1.3566;-2.2337,2.0604,-2.7436;-2.7693,1.353,-2.3092;-2.116,1.7649,-3.6547;-1.0109,2.0809,1.3367;-.3306,1.6909,1.924;-.6501,1.9553,.4299;-2.1224,-2.2146,1.2918;-1.1632,-2.123,1.4353;-2.4734,-1.3015,1.3669;2.7162,1.8843,-1.0853;3.0875,2.6505,-1.5392;1.7407,1.9362,-1.2061;.0012,1.6111,-1.1889;.0315,.6256,-1.1877;-.5956,-1.5782,-1.3729;-.7257,1.8417,-1.8099;.3163,-1.3011,-.1394; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF4/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 CONF4 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 1293.6556294555 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) -0.0452152615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.973902 0.000000 1.823860 3.211133 0.000000 2.784407 4.847984 4.416226 0.000000 3.472747 5.388479 4.924142 0.964801 0.000000 4.452854 3.104642 4.972088 6.218116 7.044603 0.000000 5.368465 3.691803 5.860077 7.012533 7.815520 0.965006 0.000000 2.893586 4.362767 4.613482 0.987879 1.565476 5.658694 6.378772 0.000000 4.411356 3.022446 4.559982 6.541479 7.353902 0.990185 1.565497 6.084093 0.000000 2.801496 0.978560 3.571231 4.293466 4.904588 2.788821 3.406390 3.690404 3.005364 0.000000 3.255998 1.545958 3.979864 4.867320 5.581822 1.816677 2.451523 4.254155 2.157255 0.980473 0.000000 2.777002 3.546854 0.978934 5.389826 5.869671 5.241955 6.077577 5.568543 4.663000 4.096755 4.425268 0.000000 3.055213 3.841229 1.535744 5.779861 6.372285 4.915171 5.757459 5.942758 4.256859 4.318206 4.435393 0.977742 0.000000 4.606664 3.367153 4.049169 7.172531 7.922664 2.714286 3.186735 6.889342 1.732675 3.787096 3.268398 3.790310 3.270994 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0463,.1119,-1.5813;1.8713,-2.0049,-.7529;1.5131,.8576,-2.1633;-2.5685,-.8232,-2.3004;-2.8741,-1.1456,-3.1568;1.604,-1.3793,2.2763;1.944,-1.9937,2.9382;-2.3568,-1.6211,-1.7579;2.3735,-.8282,1.9854;1.0029,-2.1651,-.3311;1.1557,-1.9676,.617;2.4383,1.1709,-2.2269;2.5489,1.7162,-1.4229;3.6163,.0995,1.2128;3.6875,-.3894,.3689;3.2328,.9641,.9587;-3.8939,.5526,-.2348;-3.522,.155,-1.0466;-3.5588,-.0298,.479;3.4529,-1.1994,-1.2954;3.1734,-.3644,-1.7423;4.1735,-1.5644,-1.8232;-2.7302,-1.1883,1.6105;-3.2167,-1.5879,2.3418;-1.9687,-.6995,2.0185;-2.7566,3.0162,.1607;-3.1918,2.1459,-.01;-2.853,3.5127,-.6612;-.6424,.2175,2.5778;.1464,-.3626,2.5483;-.4982,.8612,1.8477;-1.8068,-2.7473,-.5113;-.8386,-2.6396,-.5051;-2.1165,-2.2593,.2815;2.4364,2.4699,.288;2.7082,3.3669,.5171;1.4599,2.437,.407;-.2358,1.9327,.4525;-.2224,1.2896,-.2948;-.9119,-.121,-1.9737;-1.0804,2.4256,.3479;.2599,-.7025,-1.1259; 0.4006318 0.2495256 0.2343887 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= 1.53D-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= 489 488 488 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74653509539 -1070.74653510 1 1.067093708879e+03 -5.118419184269e+03 1.686954622932e+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. PT10796.700S Tue Nov 5 07:35:47 2024 -19.12937 -19.12892 -19.12831 -19.12830 -19.12621 -19.12099 -19.12049 -19.11939 -19.11623 -19.11599 -19.11598 -19.11544 -19.11329 -19.11058 -1.02975 -1.02384 -1.02059 -1.01942 -1.01561 -1.01353 -1.01143 -1.00586 -1.00265 -0.99990 -0.99908 -0.99226 -0.99133 -0.98791 -0.54676 -0.54543 -0.54219 -0.53934 -0.53597 -0.53230 -0.53046 -0.52885 -0.52518 -0.52463 -0.52144 -0.52076 -0.51897 -0.51763 -0.44885 -0.43813 -0.43433 -0.42030 -0.41557 -0.41182 -0.40108 -0.39837 -0.39729 -0.39070 -0.38197 -0.38021 -0.37352 -0.36196 -0.33026 -0.32932 -0.32804 -0.32780 -0.32531 -0.32397 -0.32312 -0.32029 -0.31893 -0.31779 -0.31751 -0.31574 -0.31418 -0.31270 0.00013 0.02686 0.03820 0.04216 0.05810 0.06123 0.07404 0.08271 0.08860 0.10340 0.10533 0.10570 0.11123 0.11215 0.11417 0.12572 0.13397 0.13742 0.14218 0.14581 0.14976 0.15307 0.15417 0.16253 0.17063 0.17293 0.17675 0.17760 0.19041 0.19286 0.19679 0.19970 0.20360 0.21009 0.21064 0.21282 0.21827 0.22554 0.23141 0.23334 0.23502 0.23740 0.24740 0.25089 0.25309 0.25431 0.25988 0.26342 0.26577 0.26835 0.27064 0.27297 0.27782 0.28088 0.28102 0.28226 0.28729 0.29064 0.29249 0.29473 0.30042 0.30232 0.30469 0.30858 0.31877 0.32087 0.33070 0.34131 0.34950 0.35481 0.37774 0.40023 0.41849 0.44801 0.45195 0.45535 0.46586 0.46994 0.47807 0.49133 0.49380 0.50254 0.51861 0.52129 0.53266 0.53764 0.55048 0.55572 0.56161 0.56507 0.57034 0.57808 0.58680 0.59053 0.59649 0.59926 0.60267 0.61347 0.61775 0.62621 0.62932 0.64384 0.64790 0.66244 0.66582 0.67418 0.67588 0.68913 0.69538 0.70596 0.71580 0.73359 0.94689 0.95410 0.96455 0.96769 0.97281 0.97981 0.98225 0.98826 0.99496 1.00922 1.01686 1.02244 1.02622 1.03116 1.03605 1.04135 1.04356 1.04415 1.05833 1.06108 1.06529 1.07022 1.07465 1.08067 1.08222 1.09155 1.09610 1.10133 1.10594 1.10874 1.11609 1.12108 1.12565 1.12880 1.13622 1.14356 1.15781 1.16770 1.17332 1.17888 1.20218 1.20790 1.23281 1.25176 1.26325 1.27556 1.28157 1.28864 1.29604 1.30236 1.30913 1.31124 1.31730 1.31854 1.33115 1.33269 1.34917 1.35291 1.35639 1.37149 1.37944 1.38563 1.39525 1.40707 1.41062 1.41305 1.43429 1.44159 1.44885 1.46174 1.46478 1.47312 1.47795 1.49249 1.49534 1.51572 1.52038 1.52222 1.54203 1.54996 1.55753 1.56302 1.57620 1.58421 1.59893 1.60586 1.61295 1.62159 1.62645 1.65102 1.65612 1.65878 1.67860 1.68799 1.69638 1.70183 1.70681 1.71337 1.73598 1.75889 1.76552 1.76810 1.77914 1.79021 1.79478 1.80928 1.82059 1.83045 1.84243 1.85981 1.87821 1.89215 2.03153 2.04587 2.04804 2.05192 2.05364 2.05424 2.18916 2.20705 2.20902 2.24688 2.26147 2.26997 2.28640 2.29841 2.33272 2.33876 2.34685 2.35128 2.35717 2.37502 2.38519 2.39024 2.40803 2.42591 2.43549 2.44532 2.47133 2.50163 2.53458 2.54515 2.55109 2.57789 2.58839 2.59721 2.66491 2.67477 2.68533 2.69411 2.70122 2.70983 2.73366 2.73760 2.73969 2.75131 2.76694 2.77162 2.78857 2.78985 2.81757 2.83916 2.84673 2.85896 2.86537 2.88759 2.89775 2.92622 3.07174 3.07586 3.08005 3.08522 3.09038 3.09459 3.09875 3.10236 3.10495 3.10712 3.11224 3.11755 3.12184 3.13088 3.13396 3.14375 3.15219 3.15358 3.15748 3.16184 3.16434 3.16771 3.17615 3.18421 3.18576 3.18797 3.19936 3.21648 3.30404 3.30597 3.31495 3.31599 3.31879 3.32856 3.33271 3.34775 3.35892 3.36381 3.37139 3.37444 3.38384 3.40770 3.68550 3.68712 3.70122 3.71077 3.71303 3.72331 3.73098 3.73638 3.74514 3.75538 3.75781 3.76423 3.77808 3.79280 3.90520 3.91797 3.92235 3.92446 3.93044 3.93241 3.93683 3.94838 3.94988 3.95898 3.96712 3.98267 4.00030 4.00947 5.00753 5.01431 5.02110 5.02744 5.03374 5.03777 5.03886 5.04495 5.05140 5.05768 5.06116 5.08288 5.12297 5.14973 5.38405 5.39930 5.41035 5.43464 5.43963 5.44864 5.45960 5.46114 5.47723 5.48465 5.50523 5.50651 5.53397 5.58856 5.65135 5.66209 5.66929 5.67071 5.67503 5.68264 5.69396 5.69942 5.70697 5.74396 5.75357 5.75740 5.77936 5.81625 49.88241 49.90824 49.91027 49.91881 49.92136 49.92368 49.92743 49.93447 49.94019 49.95295 49.95977 49.96464 49.97161 49.98930 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 -0.790114 0.397880 0.363265 -0.754201 0.354956 -0.778650 0.350825 0.382524 0.410405 -0.780332 0.390285 -0.718061 0.367803 -0.739224 0.369343 0.390598 -0.737214 0.369437 0.370479 -0.774852 0.394498 0.356741 -0.779948 0.341083 0.434965 -0.761923 0.423619 0.319146 -0.798521 0.398086 0.392924 -0.742446 0.376607 0.394185 -0.757015 0.362151 0.384041 -0.852241 0.408863 0.415541 0.465595 0.378898 -0.00000 3.2498 -1.7032 -2.2313 4.2943 -102.5576 -92.5566 -90.5279 0.9885 6.6263 -8.0462 -7.3436 2.6574 4.6862 0.9885 6.6263 -8.0462 73.9352 80.2953 -15.8020 55.9384 -55.2307 -38.2231 -42.1822 -70.2474 7.5333 40.5518 -3747.9543 -1643.7642 -1306.3076 24.7251 -192.8267 25.2571 -107.1006 162.4642 -21.4577 -734.1560 -633.2069 -428.7591 -8.5435 104.6439 -27.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7465351 RMSD=9.463e-09 Dipole=1.2792467,-1.0806087,0.2241342 Quadrupole=-6.0447365,-2.9521197,8.9968562,3.683265,-0.7354298,2.5132339 PG=C01 [X(H28O14)] 0 0.2215816035 -1.1149139099 -1.0989369735 0 1.6174341017 -1.8479998316 1.4226247769 0 1.9531764869 -1.0381953145 -1.6665286659 0 -2.2688332577 -2.3131413271 -1.438060466 0 -2.480318654 -3.1757891547 -1.8148277943 0 0.970112456 0.8426067126 2.8298954834 0 1.0965850026 0.9440058977 3.7811894668 0 -2.2774755213 -2.4244320542 -0.4565078582 0 1.8544565366 0.997924562 2.4124298237 0 0.6782685732 -1.6496211631 1.6128709751 0 0.7062361814 -0.8024049961 2.1055870135 0 2.9146508981 -0.8649613295 -1.7287305749 0 2.9803194831 0.1011840085 -1.5937081789 0 3.3374892546 1.0451110528 1.5176957278 0 3.4643205133 0.0889155051 1.3568859385 0 3.1431643208 1.4147544603 0.6319226698 0 -3.6717594676 0.1256601428 -1.4366486512 0 -3.2426130638 -0.7413535595 -1.5763995667 0 -3.5533302361 0.2871607032 -0.4770155295 0 3.3739132766 -1.7018444617 0.8411464456 0 3.3071536537 -1.4953138669 -0.1221401583 0 4.1022477855 -2.3274376846 0.9370536847 0 -3.113530685 0.3936010799 1.2848426037 0 -3.7688694754 0.6746238502 1.9350313453 0 -2.3592598701 1.0348701781 1.3565955006 0 -2.2337192399 2.0603807357 -2.7435878862 0 -2.7692775897 1.3529607038 -2.3092273714 0 -2.1159842041 1.7648606845 -3.6547019716 0 -1.0108699286 2.0808854146 1.3367322137 0 -0.3306155526 1.6909117956 1.9239746003 0 -0.6500552441 1.9553160032 0.4299160474 0 -2.1223831582 -2.2146035818 1.2917700319 0 -1.1631900669 -2.12301498 1.4353177839 0 -2.4734384856 -1.3015054045 1.366923981 0 2.7161833387 1.8843204357 -1.0852865866 0 3.0875251907 2.6504955914 -1.5391589626 0 1.7406863437 1.9361883911 -1.206141921 0 0.0012399134 1.6110999926 -1.1889116218 0 0.0315332862 0.6255523029 -1.187729677 0 -0.5955713461 -1.5782069924 -1.3729360508 0 -0.7256957734 1.8417169298 -1.8098997998 0 0.3163147504 -1.3011057775 -0.1394134152 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:.2216,-1.1149,-1.0989;1.6174,-1.848,1.4226;1.9532,-1.0382,-1.6665;-2.2688,-2.3131,-1.4381;-2.4803,-3.1758,-1.8148;.9701,.8426,2.8299;1.0966,.944,3.7812;-2.2775,-2.4244,-.4565;1.8545,.9979,2.4124;.6783,-1.6496,1.6129;.7062,-.8024,2.1056;2.9147,-.865,-1.7287;2.9803,.1012,-1.5937;3.3375,1.0451,1.5177;3.4643,.0889,1.3569;3.1432,1.4148,.6319;-3.6718,.1257,-1.4366;-3.2426,-.7414,-1.5764;-3.5533,.2872,-.477;3.3739,-1.7018,.8411;3.3072,-1.4953,-.1221;4.1022,-2.3274,.9371;-3.1135,.3936,1.2848;-3.7689,.6746,1.935;-2.3593,1.0349,1.3566;-2.2337,2.0604,-2.7436;-2.7693,1.353,-2.3092;-2.116,1.7649,-3.6547;-1.0109,2.0809,1.3367;-.3306,1.6909,1.924;-.6501,1.9553,.4299;-2.1224,-2.2146,1.2918;-1.1632,-2.123,1.4353;-2.4734,-1.3015,1.3669;2.7162,1.8843,-1.0853;3.0875,2.6505,-1.5392;1.7407,1.9362,-1.2061;.0012,1.6111,-1.1889;.0315,.6256,-1.1877;-.5956,-1.5782,-1.3729;-.7257,1.8417,-1.8099;.3163,-1.3011,-.1394; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF4/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 CONF4 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 1293.6556294555 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) -0.0452152615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.973902 0.000000 1.823860 3.211133 0.000000 2.784407 4.847984 4.416226 0.000000 3.472747 5.388479 4.924142 0.964801 0.000000 4.452854 3.104642 4.972088 6.218116 7.044603 0.000000 5.368465 3.691803 5.860077 7.012533 7.815520 0.965006 0.000000 2.893586 4.362767 4.613482 0.987879 1.565476 5.658694 6.378772 0.000000 4.411356 3.022446 4.559982 6.541479 7.353902 0.990185 1.565497 6.084093 0.000000 2.801496 0.978560 3.571231 4.293466 4.904588 2.788821 3.406390 3.690404 3.005364 0.000000 3.255998 1.545958 3.979864 4.867320 5.581822 1.816677 2.451523 4.254155 2.157255 0.980473 0.000000 2.777002 3.546854 0.978934 5.389826 5.869671 5.241955 6.077577 5.568543 4.663000 4.096755 4.425268 0.000000 3.055213 3.841229 1.535744 5.779861 6.372285 4.915171 5.757459 5.942758 4.256859 4.318206 4.435393 0.977742 0.000000 4.606664 3.367153 4.049169 7.172531 7.922664 2.714286 3.186735 6.889342 1.732675 3.787096 3.268398 3.790310 3.270994 0.000000 4.242125 2.677116 3.563000 6.815472 7.487109 2.993139 3.494939 6.524840 2.128881 3.293953 2.993666 3.276133 2.990052 0.977883 0.000000 4.234471 3.687632 3.565938 6.889975 7.660499 3.143341 3.785231 6.731075 2.237123 4.053192 3.609169 3.289682 2.589482 0.979282 1.544850 0.000000 4.100144 6.328218 5.748679 2.813531 3.530173 6.345422 7.115661 3.067193 6.790826 5.601244 5.707502 6.666892 6.653978 7.661795 7.663473 7.237675 0.000000 3.516840 5.817119 5.205042 1.854158 2.562112 6.298525 7.097382 2.240179 6.701938 5.135145 5.399459 6.160388 6.279734 7.487498 7.367257 7.092506 0.977451 0.000000 4.074624 5.907990 5.787325 3.055341 3.864339 5.630783 6.339201 2.996825 6.172377 5.101488 5.099107 6.687971 6.631001 7.213651 7.256026 6.880716 0.980308 1.537216 0.000000 3.747747 1.855990 2.957593 6.116294 6.595358 4.025868 4.564055 5.843307 3.473677 2.804423 3.086147 2.741453 3.055216 2.829277 1.865739 3.132125 7.626902 7.109535 7.326691 0.000000 3.258771 2.316428 2.104126 5.787238 6.259714 4.431946 5.106161 5.671256 3.840653 3.153587 3.493947 1.769897 2.195709 3.023862 2.173017 3.010648 7.284279 6.751501 7.097140 0.987437 0.000000 4.546982 2.576808 3.613765 6.799415 7.184896 4.841725 5.274984 6.530872 4.276369 3.555249 3.901806 3.264296 3.682619 3.506578 2.534161 3.875171 8.490426 7.923389 8.212405 0.964902 1.564128 0.000000 4.368180 5.236963 6.035905 3.931179 4.769639 4.389184 4.925421 3.416519 5.130064 4.319734 4.085911 6.855988 6.745856 6.488015 6.585298 6.373013 2.791044 3.080826 1.819037 6.831888 6.839063 7.719616 0.000000 5.322698 5.969795 6.974725 4.749168 5.526978 4.825655 5.210903 4.189017 5.652807 5.028214 4.715641 7.775791 7.637564 7.128237 7.279859 7.072630 3.417458 3.822576 2.452459 7.606808 7.681841 8.483090 0.964981 0.000000 4.160764 4.912168 5.659858 4.362048 5.272782 3.645860 4.222532 3.906508 4.344141 4.061865 3.651552 6.398651 6.171480 5.699036 5.899908 5.562925 3.217380 3.540868 2.312359 6.373741 6.379399 7.296041 0.992622 1.565683 0.000000 4.337727 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5.055239 5.576057 6.502664 1.797834 2.458458 5.137413 2.343792 3.503397 2.706413 5.514209 5.085629 3.746614 4.158067 3.716559 4.990696 5.162196 4.256896 5.138759 5.250903 6.063944 3.136259 3.585325 2.206288 5.054152 4.897069 5.857870 0.979632 0.000000 3.538849 4.537862 4.486982 4.932495 5.892112 3.102091 3.912101 4.755674 3.334597 4.019875 3.500346 5.031983 4.551097 4.232286 4.612029 3.836864 3.995297 4.244842 3.469045 5.453096 5.279310 6.417441 3.039501 3.692228 2.151124 3.548261 3.515230 4.343884 0.984007 1.550536 0.000000 3.524056 3.760021 5.171620 2.735531 3.271536 4.612580 5.151289 1.767642 5.233686 2.875058 3.264612 6.026331 6.302891 6.362939 6.043318 6.429123 3.914290 3.413470 3.381573 5.538525 5.656535 6.235751 2.790189 3.387084 3.258741 5.879796 5.110105 6.348524 4.437196 4.343174 4.505416 0.000000 3.058808 2.794220 4.528800 3.084623 3.661503 3.910337 4.473960 2.216188 4.449854 1.909606 2.384958 5.312503 5.593812 5.504537 5.129585 5.630803 4.426923 3.911960 3.895990 4.595186 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4.959615 4.281359 7.669843 7.050000 7.415386 0.964842 0.000000 3.410044 4.609304 3.017295 5.846951 6.657304 4.251976 5.125697 5.976838 3.739966 4.683332 4.420128 3.081839 2.248141 3.280715 3.598950 2.370088 5.711892 5.669179 5.592632 4.482645 3.924804 5.324356 5.669921 6.466353 4.918288 4.263222 4.679394 4.571510 3.749428 3.761394 2.897015 6.196123 5.646852 5.904420 0.984322 1.560484 0.000000 2.736384 4.625752 3.325198 4.540372 5.428095 4.204772 5.132904 4.691959 4.096347 4.352086 4.144363 3.861379 3.364316 4.333200 4.559721 3.636713 3.969739 4.025763 3.859350 5.145062 4.660137 6.070426 4.159755 4.984951 3.519035 2.759332 2.999585 3.253675 2.761149 3.131543 1.778559 5.029867 4.710211 4.597782 2.730624 3.275389 1.769648 0.000000 1.753062 3.930330 2.586507 3.740357 4.599223 4.131508 5.091749 3.894690 4.052513 3.665794 3.652427 3.290392 3.022436 4.292400 4.306632 3.690017 3.745161 3.569248 3.670268 4.550233 4.045151 5.459448 4.007349 4.919055 3.515256 3.100128 3.103453 3.463496 3.094755 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2.997187 4.067607 4.082202 4.989545 3.854027 4.958224 4.612271 5.260559 3.921516 3.691647 3.444168 2.971534 2.311763 3.170454 4.098901 5.025341 3.694160 3.111537 2.211804 1.558813 3.708591 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:-.0463,.1119,-1.5813;1.8713,-2.0049,-.7529;1.5131,.8576,-2.1633;-2.5685,-.8232,-2.3004;-2.8741,-1.1456,-3.1568;1.604,-1.3793,2.2763;1.944,-1.9937,2.9382;-2.3568,-1.6211,-1.7579;2.3735,-.8282,1.9854;1.0029,-2.1651,-.3311;1.1557,-1.9676,.617;2.4383,1.1709,-2.2269;2.5489,1.7162,-1.4229;3.6163,.0995,1.2128;3.6875,-.3894,.3689;3.2328,.9641,.9587;-3.8939,.5526,-.2348;-3.522,.155,-1.0466;-3.5588,-.0298,.479;3.4529,-1.1994,-1.2954;3.1734,-.3644,-1.7423;4.1735,-1.5644,-1.8232;-2.7302,-1.1883,1.6105;-3.2167,-1.5879,2.3418;-1.9687,-.6995,2.0185;-2.7566,3.0162,.1607;-3.1918,2.1459,-.01;-2.853,3.5127,-.6612;-.6424,.2175,2.5778;.1464,-.3626,2.5483;-.4982,.8612,1.8477;-1.8068,-2.7473,-.5113;-.8386,-2.6396,-.5051;-2.1165,-2.2593,.2815;2.4364,2.4699,.288;2.7082,3.3669,.5171;1.4599,2.437,.407;-.2358,1.9327,.4525;-.2224,1.2896,-.2948;-.9119,-.121,-1.9737;-1.0804,2.4256,.3479;.2599,-.7025,-1.1259; 0.4006318 0.2495256 0.2343887 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.06D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75759765445 -1070.78322472727 -0.025627072814 -1070.78332437983 -0.000099652560 -1070.78334132356 -0.000016943730 -1070.78335037088 -0.000009047322 -1070.78335045231 -0.000000081433 -1070.78335046633 -0.000000014013 -1070.78335046690 -0.000000000572 -1070.78335047 8 1.066997298032e+03 -5.118721771439e+03 1.687316805578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91873 1.95581 1.96434 1.99021 2.01433 2.03725 2.07733 2.09215 2.10655 2.10880 2.12113 2.12702 2.15679 2.17820 2.17922 2.18951 2.21505 2.21561 2.22132 2.23475 2.26148 2.27492 2.28421 2.30260 2.31522 2.32566 2.34280 2.35329 2.35632 2.37593 2.38296 2.41623 2.69859 2.71412 2.73684 2.73829 2.74477 2.75443 2.75937 2.76077 2.78527 2.79024 2.79564 2.80064 2.82049 2.83921 2.84785 2.86915 2.87524 2.88406 2.89905 2.91393 2.94614 2.96830 2.97645 2.98843 3.02883 3.05967 3.07943 3.09346 3.11049 3.12266 3.15299 3.15778 3.16761 3.18486 3.19262 3.20326 3.21067 3.22111 3.23571 3.24170 3.24952 3.25503 3.26775 3.27723 3.28335 3.29602 3.30043 3.31503 3.32154 3.32844 3.33041 3.34416 3.34638 3.35898 3.36345 3.37281 3.38507 3.38933 3.39940 3.40297 3.41086 3.41869 3.42038 3.42597 3.43726 3.45044 3.45403 3.46272 3.46450 3.46554 3.47156 3.47935 3.48495 3.49154 3.49280 3.49724 3.51402 3.51973 3.52493 3.53256 3.53843 3.54115 3.54522 3.55340 3.55658 3.56802 3.57836 3.58628 3.59482 3.60359 3.61796 3.62213 3.63162 3.63434 3.63844 3.64798 3.66170 3.68728 3.82421 3.82845 3.83539 3.84083 3.84388 3.84659 3.92775 3.95505 3.96464 3.96612 3.99997 4.00436 4.00576 4.02857 4.03544 4.03939 4.05008 4.06090 4.07030 4.08174 4.10075 4.11217 4.12660 4.13049 4.14080 4.14237 4.15072 4.15849 4.18375 4.18470 4.19905 4.20152 4.21342 4.21767 4.23434 4.24821 4.25635 4.26572 4.26855 4.29222 4.31360 4.32604 4.34162 4.34402 4.35939 4.36417 4.36815 4.38048 4.38569 4.39502 4.40008 4.41845 4.44171 4.44961 4.46002 4.47622 4.64060 4.64642 4.64994 4.65295 4.65624 4.65987 4.73375 4.73873 4.75094 4.76626 4.77274 4.78450 4.79161 4.81455 4.84326 4.84880 4.86046 4.87390 4.88188 4.88581 4.89190 4.90189 4.90333 4.91976 4.92691 4.93326 4.94000 4.98757 5.03851 5.04346 5.04495 5.04902 5.05459 5.07456 5.07704 5.14101 5.15894 5.16564 5.17934 5.18738 5.18849 5.19240 5.20020 5.20986 5.21944 5.23041 5.23798 5.25046 5.25752 5.26479 5.26744 5.27178 5.27675 5.28311 5.28412 5.29085 5.29256 5.30038 5.30366 5.30705 5.32621 5.33042 5.33711 5.34574 5.35679 5.36097 5.36655 5.36952 5.37835 5.38083 5.38674 5.40210 5.40610 5.40918 5.41002 5.41847 5.42479 5.42681 5.43274 5.43891 5.44223 5.45043 5.45239 5.46239 5.46998 5.47229 5.47622 5.47911 5.48802 5.50023 5.50263 5.52213 5.53487 5.53691 5.54684 5.55636 5.57057 5.57557 5.57760 5.58158 5.58436 5.58529 5.59074 5.59448 5.59681 5.60213 5.60566 5.60647 5.62146 5.62464 5.63310 5.64984 5.65561 5.65842 5.66849 5.67796 5.70127 5.70930 5.71358 5.73988 5.75473 5.76192 5.76350 5.77295 5.77819 5.79232 5.82715 5.83173 5.85045 5.86641 5.89221 5.90610 5.90864 5.92700 5.93079 5.94643 5.95782 5.97601 5.98169 6.00205 6.94089 6.95046 6.95391 6.95978 6.97021 6.97402 6.99078 6.99697 7.00692 7.01086 7.01399 7.01943 7.01975 7.04007 7.04589 7.04650 7.05145 7.06607 7.07401 7.08505 7.08722 7.11041 7.11574 7.12434 7.14678 7.15818 7.17346 7.21957 14.36085 14.36268 14.37202 14.37623 14.37951 14.38043 14.38737 14.38999 14.39235 14.39494 14.39860 14.40081 14.40489 14.40898 14.41104 14.41223 14.41789 14.41851 14.42592 14.43093 14.43571 14.43873 14.44577 14.45146 14.45516 14.45823 14.46593 14.46880 14.47213 14.47480 14.47891 14.48638 14.49833 14.50039 14.50898 14.52468 14.52566 14.52948 14.53728 14.54464 14.54979 14.57816 14.66648 14.67044 14.67173 14.67354 14.67582 14.68002 14.68934 14.69527 14.69823 14.70315 14.70615 14.70831 14.71314 14.72560 15.05441 15.05621 15.06231 15.06468 15.06550 15.06680 15.07958 15.08097 15.08298 15.08450 15.08704 15.08877 15.10154 15.13160 50.01482 50.02617 50.02919 50.03726 50.04416 50.04533 50.05311 50.06551 50.07096 50.08305 50.10330 50.11554 50.11880 50.15757 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 -0.869225 0.387891 0.399994 -0.743582 0.311755 -0.804929 0.307524 0.435901 0.493304 -0.829970 0.428445 -0.807759 0.384821 -0.838639 0.402146 0.421546 -0.826341 0.392971 0.414971 -0.741514 0.441289 0.317287 -0.800496 0.308449 0.511308 -0.824964 0.510767 0.294571 -0.947760 0.444261 0.480138 -0.803839 0.369411 0.441170 -0.742015 0.321778 0.436204 -0.939262 0.493682 0.424299 0.469476 0.474935 -0.00000 3.1566 -1.6532 -2.1124 4.1424 -101.0120 -91.5000 -89.4464 0.9471 6.4043 -7.7097 -7.0259 2.4862 4.5397 0.9471 6.4043 -7.7097 72.5240 78.3519 -15.5204 54.2407 -53.7507 -36.8776 -41.1338 -68.3307 7.8631 39.0295 -3706.6782 -1626.2239 -1292.5499 23.7490 -188.3657 26.1120 -100.2714 157.8903 -23.4435 -726.6577 -625.4683 -426.4965 -7.8598 100.7219 -26.9631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7833505 RMSD=6.143e-09 Dipole=1.2391476,-1.0330256,0.2311289 Quadrupole=-5.7975169,-2.8259153,8.6234321,3.5501668,-0.6775346,2.4548853 PG=C01 [X(H28O14)] 0 0.2215816035 -1.1149139099 -1.0989369735 0 1.6174341017 -1.8479998316 1.4226247769 0 1.9531764869 -1.0381953145 -1.6665286659 0 -2.2688332577 -2.3131413271 -1.438060466 0 -2.480318654 -3.1757891547 -1.8148277943 0 0.970112456 0.8426067126 2.8298954834 0 1.0965850026 0.9440058977 3.7811894668 0 -2.2774755213 -2.4244320542 -0.4565078582 0 1.8544565366 0.997924562 2.4124298237 0 0.6782685732 -1.6496211631 1.6128709751 0 0.7062361814 -0.8024049961 2.1055870135 0 2.9146508981 -0.8649613295 -1.7287305749 0 2.9803194831 0.1011840085 -1.5937081789 0 3.3374892546 1.0451110528 1.5176957278 0 3.4643205133 0.0889155051 1.3568859385 0 3.1431643208 1.4147544603 0.6319226698 0 -3.6717594676 0.1256601428 -1.4366486512 0 -3.2426130638 -0.7413535595 -1.5763995667 0 -3.5533302361 0.2871607032 -0.4770155295 0 3.3739132766 -1.7018444617 0.8411464456 0 3.3071536537 -1.4953138669 -0.1221401583 0 4.1022477855 -2.3274376846 0.9370536847 0 -3.113530685 0.3936010799 1.2848426037 0 -3.7688694754 0.6746238502 1.9350313453 0 -2.3592598701 1.0348701781 1.3565955006 0 -2.2337192399 2.0603807357 -2.7435878862 0 -2.7692775897 1.3529607038 -2.3092273714 0 -2.1159842041 1.7648606845 -3.6547019716 0 -1.0108699286 2.0808854146 1.3367322137 0 -0.3306155526 1.6909117956 1.9239746003 0 -0.6500552441 1.9553160032 0.4299160474 0 -2.1223831582 -2.2146035818 1.2917700319 0 -1.1631900669 -2.12301498 1.4353177839 0 -2.4734384856 -1.3015054045 1.366923981 0 2.7161833387 1.8843204357 -1.0852865866 0 3.0875251907 2.6504955914 -1.5391589626 0 1.7406863437 1.9361883911 -1.206141921 0 0.0012399134 1.6110999926 -1.1889116218 0 0.0315332862 0.6255523029 -1.187729677 0 -0.5955713461 -1.5782069924 -1.3729360508 0 -0.7256957734 1.8417169298 -1.8098997998 0 0.3163147504 -1.3011057775 -0.1394134152