Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF285 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:.5607,-1.5418,-.9312;.8281,-2.936,1.9259;3.8517,-.9695,-.1634;-2.1147,-2.0636,-1.308;-2.4329,-2.8896,-1.6858;2.1933,-.2683,2.5099;2.9148,-.4046,1.8564;-2.2363,-2.1509,-.3268;1.7484,.5545,2.2249;.4494,-2.0723,1.7345;1.1002,-1.4036,2.0894;4.205,-.6325,.6919;4.4695,.2711,.4938;.8266,1.9416,1.5366;.836,1.6627,.585;1.3702,2.7358,1.5694;-3.6091,.2938,-1.3653;-3.1319,-.5492,-1.4881;-3.6883,.3689,-.3947;3.2429,-1.4107,-1.7393;2.3042,-1.578,-1.5424;3.2487,-.492,-2.0769;-3.3871,.4859,1.4261;-4.1518,.7016,1.9683;-2.8136,1.2929,1.4278;-1.726,2.1763,-1.5727;-2.4284,1.4763,-1.579;-1.924,2.7632,-2.3088;-1.8684,2.685,1.2089;-.9512,2.4512,1.4466;-1.8589,2.686,.2345;-2.3342,-2.087,1.3626;-1.3904,-2.0407,1.6014;-2.6756,-1.1804,1.4866;3.072,1.2891,-2.4088;2.8565,1.3717,-3.3429;2.2062,1.3456,-1.95;.7313,1.1566,-1.0142;.624,.1752,-.9821;-.3383,-1.786,-1.2322;-.1279,1.5146,-1.3279;.5656,-1.7632,.0274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520759/Gau-2063442.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520759/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF285/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 CONF285 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 12 14 14 14 15 17 17 17 19 20 20 22 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 21 39 40 42 10 12 20 5 8 18 40 7 9 11 12 32 14 11 33 42 13 15 16 30 38 18 19 27 23 21 22 35 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.8479 1.7189 0.9791 0.9838 0.9623 0.9848 1.7461 0.9624 0.9925 1.8332 1.7995 0.983 0.9778 1.631 1.7529 1.6934 1.8021 0.9984 1.8449 1.7387 0.9621 0.9917 0.963 1.8516 1.6806 0.9764 0.9768 1.6846 1.8492 0.9736 0.9787 1.8204 0.9619 0.9901 1.8128 1.6969 0.9917 0.9621 1.8824 1.7469 0.976 0.9745 0.9746 0.9767 0.9622 0.9814 1.7569 0.9878 0.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 39 39 40 5 5 5 8 8 18 7 7 9 2 2 2 11 11 33 3 3 7 9 9 9 15 15 16 18 18 19 3 3 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 22 22 36 15 15 15 37 37 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 11 11 33 42 33 42 42 7 13 13 15 16 30 16 30 30 19 27 27 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 36 37 37 37 39 41 39 41 41 4 88.5691 139.4451 108.2493 105.8975 104.6832 104.3625 105.7871 119.1458 118.3756 95.8452 95.327 115.1149 104.8822 102.9467 101.8694 105.8903 114.9765 109.1807 131.6286 100.7426 89.588 110.9362 103.9542 102.5335 98.3523 109.4572 136.1822 105.03 92.2799 108.4577 103.3493 104.3345 97.4101 101.3642 94.1317 103.6943 116.0871 98.4918 92.2135 106.0647 119.9568 121.4508 106.2628 98.4659 112.4235 123.6999 121.774 91.8706 107.1867 97.7711 103.5651 163.8245 100.9652 100.4825 105.2688 106.4231 93.2514 104.5599 114.9722 105.9626 104.3947 102.4396 121.6715 106.1051 163.3101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 1 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 1 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 42 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 42 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 10 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 10 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 3 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2417 174.833 172.7296 174.5943 178.7705 168.6196 166.8544 169.2815 173.5293 177.4994 178.7124 172.8512 177.0786 180.1592 170.1786 176.0246 179.5544 183.4158 176.0164 179.5531 173.4322 178.7524 182.3565 175.8922 187.6728 175.0079 188.1502 170.425 172.8026 187.5435 188.9384 169.5758 190.147 183.6836 178.8375 190.6213 176.3886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 21 39 39 39 40 40 40 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 21 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 7 9 9 9 9 9 11 11 7 7 7 11 11 11 2 2 11 11 42 42 7 7 13 13 5 8 18 9 9 15 15 16 16 9 9 9 16 16 16 30 30 30 18 18 18 27 27 27 18 18 18 19 19 19 3 3 21 21 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 22 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 32 32 32 32 32 32 20 20 20 20 40 40 40 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 38 2 11 33 2 11 33 2 11 33 3 22 3 22 3 22 15 37 41 15 37 41 15 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 33 42 2 33 42 3 13 3 13 15 16 30 15 16 30 8 34 8 34 8 34 21 22 21 22 1 1 1 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 24 25 34 24 25 34 28 31 41 28 31 41 36 37 36 37 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 15 37 39 15 37 39 15 37 39 26 26 15 39 41 15 39 41 -58.9555 52.8768 -175.004 -152.4809 -40.6486 91.4706 97.7134 -150.4544 -18.3352 76.5487 -18.385 -173.6907 91.3755 -27.2489 -122.1827 -106.6852 13.1481 141.6753 111.9486 -128.2181 0.3091 1.4345 121.2678 -110.2051 178.3316 -74.6374 35.5435 117.081 -144.1387 7.0855 105.8658 -89.4567 9.3236 115.6138 -137.2463 -121.3576 -14.2177 -6.0204 101.1195 68.7706 -139.797 -43.8875 176.5524 -32.0151 63.8944 -75.9571 34.4488 30.2934 140.6993 42.6873 -66.1724 142.2435 -62.7397 -171.5994 36.8165 -97.01 160.3556 113.9218 11.2874 12.4295 -90.205 -8.4614 96.0323 -116.5699 -12.0763 -136.4574 -25.3006 73.7131 -16.2211 -116.4042 84.3902 -15.7928 -170.2631 89.5538 -76.0284 36.7443 147.8562 37.6782 150.4509 -98.4371 147.0332 -100.1941 10.9179 -132.9251 114.3547 -7.2942 122.3818 9.6615 -111.9874 119.2422 -112.6782 -19.153 -135.6488 -7.5693 85.956 172.0129 -82.5923 -86.541 18.8538 -112.1709 -6.0677 128.8173 -125.0795 -17.2033 88.9 12.3196 115.4946 132.5578 -124.2672 -87.035 16.14 58.8229 174.9001 -54.1764 -103.2589 126.565 6.0363 126.0284 -4.1478 -124.6764 -4.86 -135.0362 104.4351 -46.8224 63.0368 98.8252 -13.5346 -130.4578 -154.9712 92.669 -24.2541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1281.3101687110 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= 1.38D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00139 0.00241 0.00303 0.00313 0.00369 0.00411 0.00439 0.00461 0.00547 0.00583 0.00610 0.00777 0.00822 0.00929 0.00983 0.01193 0.01354 0.01492 0.01535 0.01687 0.01866 0.02062 0.02203 0.02371 0.02403 0.02540 0.02705 0.02893 0.02986 0.03263 0.03290 0.03546 0.03582 0.03627 0.03722 0.03777 0.03838 0.03921 0.04098 0.04223 0.04307 0.04371 0.04431 0.04537 0.04672 0.04805 0.04873 0.04940 0.05006 0.05046 0.05302 0.05403 0.05443 0.05516 0.05557 0.05629 0.05742 0.05815 0.05837 0.06025 0.06083 0.06161 0.06172 0.06233 0.06324 0.06402 0.06580 0.06609 0.06638 0.06713 0.06812 0.06826 0.06878 0.06978 0.07091 0.07114 0.07291 0.07427 0.07499 0.07728 0.07956 0.08201 0.08331 0.08527 0.09119 0.09629 0.09950 0.10146 0.10542 0.11291 0.12142 0.36381 0.37705 0.38637 0.39581 0.40988 0.44090 0.45103 0.47192 0.47502 0.47899 0.48438 0.48571 0.49097 0.49327 0.49761 0.50103 0.50779 0.51116 0.51310 0.51610 0.53755 0.54852 0.54963 0.54998 0.55025 0.55045 0.55063 0.66374 -1.17182948e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.45336 3.34760 1.84957 1.85728 1.82387 1.86482 3.34404 1.82385 1.87171 3.48526 3.48097 1.85741 1.85293 3.22822 3.38586 3.29008 3.42609 1.87570 3.46506 3.37609 1.82360 1.87111 1.82484 3.51528 3.26526 1.84923 1.85072 3.28495 3.47945 1.84836 1.85109 3.49751 1.82351 1.86836 3.44153 3.30022 1.86988 1.82329 3.50014 3.37769 1.84911 1.84879 1.84749 1.85007 1.82356 1.86061 3.34173 1.86286 1.85570 1.47753 2.41058 1.91545 1.85725 1.88706 1.83008 1.85301 2.10243 2.11018 1.63267 1.61001 1.98099 1.83450 1.78166 1.80021 1.85266 2.04808 1.99293 2.25959 1.75827 1.47389 1.92682 1.83396 1.91192 1.74448 1.91272 2.35613 1.84310 1.58551 1.90513 1.81364 1.87093 1.70486 1.79189 1.78815 1.81455 2.12374 1.75397 1.53818 1.85628 2.07938 2.08561 1.86200 1.75884 1.93480 2.20866 2.12813 1.52900 1.91467 1.70856 1.81535 2.91496 1.80732 1.79675 1.84901 1.91848 1.58606 1.83566 2.05228 1.84193 1.82146 1.80054 2.07415 1.85164 2.84519 3.10818 3.11793 3.01945 3.05090 3.04691 3.08432 2.95347 2.96995 2.98699 3.00959 3.05108 3.08049 3.00992 3.14621 3.18786 2.93951 3.07068 3.15681 3.15364 3.14291 3.20007 2.98422 3.11468 3.19407 3.02921 3.26227 3.02937 3.24011 3.01619 3.00406 3.30582 3.28485 2.96786 3.29352 3.17346 3.12468 3.27233 3.06646 -1.10328 0.87792 3.13038 -2.67689 -0.69569 1.55677 1.64895 -2.65304 -0.40059 1.44878 -0.37202 -2.98053 1.48186 -0.41003 -2.23084 -1.80577 0.33858 2.53448 2.05946 -2.07937 0.11652 0.09000 2.23435 -1.85294 -3.08267 -1.32780 0.66937 2.03500 -2.50630 0.12717 1.86905 -1.48337 0.25851 2.00044 -2.38406 -2.12887 -0.23018 -0.14753 1.75117 1.22097 -2.38656 -0.84384 3.10776 -0.49977 1.04295 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0.00009 0.00009 0.00001 0.00005 -0.00005 -0.00020 -0.00003 -0.00028 0.00012 -0.00003 0.00004 0.00004 0.00014 -0.00022 -0.00003 0.00001 0.00013 0.00020 0.00001 -0.00033 0.00003 0.00011 0.00030 -0.00009 0.00025 0.00002 -0.00011 0.00012 0.00014 -0.00019 0.00023 -0.00003 0.00001 0.00011 -0.00002 -0.00024 -0.00041 -0.00003 -0.00031 -0.00015 -0.00019 -0.00004 0.00024 -0.00001 -0.00021 -0.00003 -0.00008 -0.00009 0.00020 0.00032 -0.00040 0.00015 0.00015 0.00005 0.00006 0.00021 0.00008 0.00026 0.00026 0.00013 0.00031 0.00020 0.00007 0.00025 0.00004 0.00005 0.00010 0.00011 0.00013 0.00014 -0.00012 -0.00013 -0.00025 0.00005 0.00004 -0.00008 0.00011 0.00010 -0.00002 0.00005 -0.00004 -0.00012 0.00064 0.00038 0.00045 0.00020 0.00032 0.00006 0.00017 0.00001 0.00017 0.00001 0.00018 0.00002 -0.00006 0.00031 -0.00005 -0.00006 0.00032 -0.00005 -0.00020 -0.00009 -0.00042 -0.00031 -0.00021 -0.00009 -0.00029 0.00002 0.00013 -0.00007 0.00008 0.00025 -0.00026 -0.00009 -0.00003 0.00014 0.00014 0.00009 0.00015 0.00011 -0.00041 -0.00028 0.00001 0.00007 0.00002 -0.00030 -0.00035 -0.00032 -0.00036 0.00028 0.00012 0.00022 0.00024 0.00008 0.00018 0.00025 0.00009 0.00019 0.00008 -0.00018 -0.00020 0.00023 -0.00003 -0.00005 -0.00012 -0.00004 -0.00017 -0.00016 -0.00009 -0.00021 0.00007 0.00004 0.00004 0.00002 -0.00016 -0.00009 -0.00062 -0.00055 -0.00032 -0.00024 -0.00009 -0.00019 0.00023 0.00013 -0.00017 -0.00027 -0.00122 -0.00119 -0.00115 0.00003 -0.00016 0.00012 0.00001 -0.00018 0.00011 -0.00002 -0.00021 0.00007 0.00119 0.00131 -0.00002 0.00005 0.00027 -0.00029 -0.00022 0.00000 -0.00015 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00009 0.00001 0.00002 -0.00020 -0.00025 0.00002 0.00001 -0.00005 -0.00013 -0.00003 -0.00004 0.00002 0.00015 0.00006 0.00001 0.00003 0.00001 -0.00020 -0.00009 0.00002 0.00002 0.00003 -0.00014 0.00002 0.00002 -0.00011 0.00001 0.00002 -0.00018 -0.00008 0.00001 0.00001 -0.00009 -0.00005 0.00003 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00006 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0.00001 -0.00020 -0.00024 0.00021 0.00000 -0.00004 -0.00012 -0.00007 -0.00018 -0.00016 -0.00010 -0.00022 0.00007 0.00003 0.00005 0.00002 -0.00012 -0.00007 -0.00057 -0.00052 -0.00025 -0.00020 0.00001 -0.00013 0.00027 0.00013 -0.00007 -0.00020 -0.00134 -0.00135 -0.00124 -0.00003 -0.00015 0.00012 -0.00008 -0.00020 0.00007 -0.00013 -0.00025 0.00002 0.00125 0.00144 0.00026 0.00026 0.00051 -0.00007 -0.00008 0.00018 3.45290 3.34760 1.84957 1.85729 1.82385 1.86482 3.34363 1.82383 1.87168 3.48472 3.48050 1.85738 1.85292 3.22835 3.38582 3.29004 3.42594 1.87567 3.46549 3.37581 1.82358 1.87115 1.82483 3.51501 3.26478 1.84923 1.85073 3.28499 3.47903 1.84836 1.85108 3.49722 1.82350 1.86841 3.44109 3.29955 1.86987 1.82327 3.49980 3.37749 1.84910 1.84879 1.84745 1.85009 1.82355 1.86055 3.34214 1.86285 1.85570 1.47755 2.41036 1.91570 1.85722 1.88691 1.83013 1.85308 2.10227 2.11018 1.63290 1.60996 1.98105 1.83457 1.78152 1.79997 1.85258 2.04809 1.99284 2.25991 1.75836 1.47348 1.92701 1.83393 1.91186 1.74420 1.91277 2.35621 1.84307 1.58562 1.90511 1.81365 1.87075 1.70475 1.79192 1.78807 1.81455 2.12408 1.75408 1.53799 1.85629 2.07915 2.08567 1.86199 1.75880 1.93472 2.20875 2.12826 1.52888 1.91483 1.70864 1.81533 2.91501 1.80724 1.79657 1.84896 1.91813 1.58622 1.83560 2.05231 1.84204 1.82160 1.80032 2.07410 1.85165 2.84543 3.10846 3.11781 3.01928 3.05118 3.04694 3.08438 2.95338 2.97021 2.98685 3.00959 3.05115 3.08062 3.00974 3.14645 3.18778 2.93948 3.07083 3.15685 3.15343 3.14263 3.19993 2.98398 3.11450 3.19409 3.02915 3.26257 3.02923 3.23992 3.01592 3.00407 3.30570 3.28505 2.96813 3.29321 3.17359 3.12477 3.27245 3.06650 -1.10312 0.87795 3.13069 -2.67672 -0.69565 1.55709 1.64912 -2.65299 -0.40025 1.44865 -0.37208 -2.98066 1.48180 -0.41002 -2.23074 -1.80603 0.33834 2.53406 2.05943 -2.07939 0.11633 0.09003 2.23440 -1.85307 -3.08265 -1.32788 0.66913 2.03544 -2.50605 0.12746 1.86916 -1.48307 0.25863 2.00066 -2.38399 -2.12870 -0.23016 -0.14730 1.75124 1.22083 -2.38620 -0.84390 3.10759 -0.49944 1.04287 -1.06514 0.95653 0.80557 2.82724 0.74305 -1.18551 2.48023 -1.09645 -3.02501 0.64072 -1.68350 2.72846 1.99120 0.11998 0.29097 -1.58025 -0.34405 1.53352 -2.40727 -0.52970 -2.37517 -0.44857 1.20710 -0.23719 -1.99959 1.52957 -0.23282 -2.91183 1.60897 -1.39922 0.60351 2.53221 0.61193 2.61466 -1.73982 2.52199 -1.75846 0.17025 -2.25582 1.99535 -0.08816 2.14412 0.11210 -1.97141 2.02815 -1.93425 -0.37949 -2.40556 -0.08478 1.46999 3.00136 -1.44385 -1.45623 0.38174 -1.93182 -0.06823 2.14538 -2.27422 -0.35481 1.50878 0.16387 2.04409 2.33044 -2.07253 -1.57211 0.30810 0.82811 2.92811 -1.10523 -1.85435 2.12581 0.05795 2.17724 -0.12578 -2.19364 -0.11573 -2.41875 1.79657 -0.67608 1.29054 1.62549 -0.34711 -2.38206 -2.75581 1.55477 -0.48018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001685 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.674794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 12 14 14 14 15 17 17 17 19 20 20 22 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 21 39 40 42 10 12 20 5 8 18 40 7 9 11 12 32 14 11 33 42 13 15 16 30 38 18 19 27 23 21 22 35 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.8274 1.7715 0.9787 0.9828 0.9651 0.9868 1.7696 0.9651 0.9905 1.8443 1.8421 0.9829 0.9805 1.7083 1.7917 1.741 1.813 0.9926 1.8336 1.7865 0.965 0.9901 0.9657 1.8602 1.7279 0.9786 0.9794 1.7383 1.8412 0.9781 0.9796 1.8508 0.965 0.9887 1.8212 1.7464 0.9895 0.9648 1.8522 1.7874 0.9785 0.9783 0.9777 0.979 0.965 0.9846 1.7684 0.9858 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 39 39 40 5 5 5 8 8 18 7 7 9 2 2 2 11 11 33 3 3 7 9 9 9 15 15 16 18 18 19 3 3 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 22 22 36 15 15 15 37 37 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 11 11 33 42 33 42 42 7 13 13 15 16 30 16 30 30 19 27 27 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 36 37 37 37 39 41 39 41 41 4 84.656 138.1163 109.7475 106.4123 108.1205 104.8558 106.1696 120.4604 120.9045 93.5452 92.2468 113.5026 105.109 102.0816 103.1446 106.1497 117.3464 114.1867 129.4649 100.7416 84.4476 110.3987 105.0783 109.5452 99.9512 109.5907 134.9965 105.6019 90.8431 109.1558 103.9138 107.1961 97.6816 102.6676 102.4535 103.9658 121.6816 100.495 88.1313 106.3571 119.1397 119.4969 106.685 100.774 110.8557 126.5471 121.9331 87.605 109.7025 97.8931 104.0116 167.0149 103.5516 102.9463 105.9404 109.9209 90.8746 105.1755 117.5868 105.5347 104.3618 103.1633 118.8402 106.0914 163.0175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 1 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 42 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 10 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 3 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6441 173.0018 174.8036 174.5752 176.7183 169.2214 170.1653 171.1417 172.4371 174.8142 176.4991 172.4556 180.2643 182.651 168.4216 175.937 180.872 180.6902 180.0757 183.3505 170.9835 178.4581 183.007 173.5607 186.9143 173.5703 185.6446 172.8148 172.1197 189.4096 188.2083 170.0459 188.705 181.8261 179.0309 187.4909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 21 21 21 39 39 39 40 40 40 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 21 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 7 9 9 9 9 9 11 11 7 7 7 11 11 11 2 2 11 11 42 42 7 7 13 13 5 8 18 9 9 15 15 16 16 9 9 9 16 16 16 30 30 30 18 18 18 27 27 27 18 18 18 19 19 19 3 3 21 21 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 22 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 32 32 32 32 32 32 20 20 20 20 40 40 40 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 2 11 33 2 11 33 2 11 33 3 22 3 22 3 22 15 37 41 15 37 41 15 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 33 42 2 33 42 3 13 3 13 15 16 30 15 16 30 8 34 8 34 8 34 21 22 21 22 1 1 1 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 24 25 34 24 25 34 28 31 41 28 31 41 36 37 36 37 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 15 37 39 15 37 39 15 37 39 26 26 15 39 41 15 39 -63.2131 50.3012 179.3573 -153.3743 -39.86 89.1961 94.4776 -152.0081 -22.952 83.0092 -21.3152 -170.7716 84.9041 -23.4931 -127.8174 -103.463 19.3994 145.215 117.9983 -119.1393 6.6763 5.1565 128.0189 -106.1655 -176.6242 -76.0773 38.3521 116.5971 -143.6004 7.2864 107.0889 -84.9907 14.8118 114.6166 -136.5964 -121.9751 -13.1882 -8.4526 100.3344 69.9565 -136.7398 -48.3486 178.0618 -28.6345 59.7567 -61.0224 54.8109 46.1803 162.0136 42.5926 -67.9117 142.1254 -62.8117 -173.316 36.7211 -96.4643 156.3136 114.1029 6.8808 16.6788 -90.5433 -19.7278 87.851 -137.9479 -30.3691 -136.0763 -25.6931 69.1567 -13.602 -114.5765 87.6478 -13.3268 -166.8237 92.2017 -80.189 34.5683 145.0702 35.0455 149.8028 -99.6952 144.4838 -100.7589 9.7431 -129.2497 114.3363 -5.0375 122.837 6.423 -112.9508 116.2112 -110.8208 -21.7326 -137.8196 -4.8516 84.2366 171.9614 -82.7285 -83.4391 21.871 -110.6781 -3.9056 122.9538 -130.2737 -20.3145 86.458 9.3887 117.125 133.5088 -118.7549 -90.0717 17.6646 47.5244 167.8455 -63.2544 -106.2448 121.8089 3.3136 124.7512 -7.1951 -125.6903 -6.6235 -138.5699 102.9349 -38.8082 73.8601 93.1189 -19.9029 -136.5114 -157.8922 89.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0440732966 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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0.3785633 0.2355731 0.2226640 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= 1.58D-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= 489 488 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 -1.78776787e+00 1.71938001e+00 -8.01686097e-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 0.002210063 -0.000216844 -0.001687102 0.000842295 -0.002858953 0.000943566 -0.000569648 -0.001103182 -0.001543566 0.000277366 0.001561227 -0.001055501 -0.000984444 -0.002191588 -0.001652007 0.001050272 -0.000292259 0.003413950 0.001247046 -0.000161164 -0.000793308 -0.000311870 -0.000465205 0.000233897 -0.001355571 0.002574085 -0.000720792 -0.002130803 0.000521996 0.000169987 -0.000346768 -0.000916059 -0.000140109 0.000663874 -0.001683321 0.002334092 0.001791805 0.003270003 -0.000170741 -0.001081358 -0.000799823 0.001893242 -0.000180123 -0.000382059 -0.001318362 0.001381661 0.002337459 0.000818180 -0.001737659 0.000849222 -0.001809383 0.001070467 -0.002750657 -0.000544481 -0.000181057 -0.000065081 0.003028584 0.002468415 -0.002074056 -0.000658470 -0.003776988 -0.000592507 0.000650046 0.000207522 0.001938647 -0.000880711 0.000399125 -0.002181443 -0.001523565 -0.002302570 0.000440880 0.001928480 -0.000202868 0.000773041 0.000411293 0.000590331 0.000931546 0.001669999 -0.000684990 0.000017687 -0.000491773 -0.000207805 0.001886295 -0.002195271 -0.001609669 0.001356179 0.001609588 0.003197158 -0.000264148 0.000888896 0.000349876 -0.000139431 -0.003347339 -0.001193773 -0.001639359 0.000393268 0.003335146 -0.000147351 0.000658082 -0.001467865 0.002614904 0.000249356 0.002884330 -0.000132692 0.000455558 0.000105571 0.000689986 -0.003141192 -0.002865860 0.000085829 0.001584663 0.001597364 0.000352491 -0.000296431 0.000212360 -0.000670715 -0.000657571 -0.001130586 -0.000341776 -0.000250457 -0.000875343 0.000461991 0.000459190 -0.000684430 -0.000593795 0.001084213 0.003776988 0.001491324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74387457244 -1070.74387556511 -0.000000992667 -1070.74387555864 0.000000006465 -1070.74387558024 -0.000000021600 -1070.74387558053 -0.000000000288 -1070.74387558054 -0.000000000009 -1070.74387558 6 1.067093166204e+03 -5.065420717677e+03 1.660355309471e+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) PT25512.700S Tue Nov 5 09:44:09 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 -0.852290 0.330144 0.402273 -0.766139 0.339969 -0.809968 0.420203 0.418171 0.402809 -0.827271 0.456143 -0.721059 0.303470 -0.793189 0.446204 0.330356 -0.736230 0.381743 0.372431 -0.758272 0.382249 0.388973 -0.793373 0.339073 0.436441 -0.797195 0.428585 0.346000 -0.748628 0.396138 0.366264 -0.775475 0.397687 0.409430 -0.752136 0.317020 0.416876 -0.846702 0.437437 0.413283 0.450710 0.447844 -0.00000 -19.12851 -19.12822 -19.12789 -19.12782 -19.12651 -19.12141 -19.12092 -19.11998 -19.11915 -19.11593 -19.11530 -19.11424 -19.11337 -19.11162 -1.02975 -1.02277 -1.02236 -1.01797 -1.01486 -1.01448 -1.01161 -1.00608 -1.00190 -1.00084 -0.99746 -0.99314 -0.99045 -0.98933 -0.54384 -0.54260 -0.53860 -0.53722 -0.53611 -0.53503 -0.53265 -0.53061 -0.52772 -0.52583 -0.52440 -0.52110 -0.51995 -0.51743 -0.44289 -0.44184 -0.42495 -0.41822 -0.41142 -0.40913 -0.40458 -0.40098 -0.39859 -0.39080 -0.38651 -0.37970 -0.37762 -0.36428 -0.32975 -0.32900 -0.32761 -0.32575 -0.32501 -0.32425 -0.32108 -0.32052 -0.31902 -0.31813 -0.31724 -0.31601 -0.31552 -0.31390 -0.00140 0.02657 0.03556 0.04075 0.05758 0.06198 0.06381 0.08264 0.09173 0.09784 0.09969 0.10425 0.11110 0.11559 0.11729 0.12198 0.12912 0.13157 0.13896 0.14312 0.14556 0.14702 0.15363 0.16262 0.16450 0.17094 0.17448 0.17868 0.18137 0.18686 0.19167 0.19489 0.19712 0.20773 0.21182 0.21454 0.21965 0.22092 0.22425 0.22784 0.23042 0.23506 0.23651 0.24182 0.24815 0.25367 0.25758 0.26050 0.26246 0.26684 0.26889 0.27607 0.27949 0.28207 0.28274 0.28561 0.28729 0.29011 0.29247 0.29806 0.30101 0.30377 0.30639 0.31084 0.31418 0.31818 0.32625 0.34762 0.35258 0.35791 0.36874 0.38086 0.38875 0.41340 0.42636 0.43973 0.45068 0.45863 0.46717 0.47928 0.48724 0.49430 0.50330 0.50756 0.51641 0.52831 0.53607 0.54550 0.54937 0.55598 0.56456 0.57307 0.58357 0.58861 0.59367 0.59816 0.60370 0.60734 0.61786 0.62472 0.63033 0.63642 0.65040 0.65114 0.66639 0.66936 0.68179 0.68692 0.68983 0.70322 0.70539 0.73095 0.95016 0.95169 0.95707 0.96590 0.97015 0.97431 0.98764 0.99405 0.99768 1.00258 1.01014 1.01245 1.02558 1.03171 1.03516 1.03871 1.04087 1.04947 1.05408 1.05759 1.06594 1.07182 1.07460 1.07846 1.08470 1.09045 1.09268 1.10329 1.10495 1.11345 1.11442 1.12290 1.12940 1.13241 1.14195 1.14552 1.15600 1.16256 1.17491 1.17635 1.20202 1.21702 1.22929 1.24460 1.25633 1.27106 1.27736 1.27952 1.29062 1.29454 1.30396 1.30831 1.31661 1.32291 1.33176 1.33570 1.34134 1.34315 1.35608 1.35774 1.37989 1.38443 1.38859 1.39322 1.39910 1.40409 1.41702 1.42185 1.42429 1.43058 1.44612 1.45169 1.46715 1.47041 1.47762 1.48916 1.49824 1.51010 1.52118 1.52808 1.53867 1.57194 1.57377 1.57796 1.58666 1.60656 1.61108 1.61256 1.63554 1.63823 1.64524 1.65668 1.65896 1.67513 1.68169 1.70126 1.70385 1.70868 1.72079 1.73479 1.74411 1.75041 1.75951 1.77971 1.79499 1.79734 1.80890 1.81759 1.82006 1.83216 1.86705 1.88039 2.02831 2.03709 2.03947 2.04324 2.04474 2.05060 2.05556 2.19768 2.20713 2.22206 2.24789 2.26626 2.29148 2.30143 2.30884 2.32235 2.33364 2.34371 2.35915 2.37766 2.38212 2.41415 2.41694 2.43507 2.45674 2.47072 2.48911 2.52170 2.54918 2.57055 2.57717 2.57990 2.59454 2.61417 2.62224 2.68884 2.69480 2.70069 2.71646 2.72030 2.72652 2.73239 2.74260 2.75894 2.76799 2.77899 2.78350 2.78575 2.79429 2.81018 2.81532 2.84099 2.85317 2.86422 2.88828 2.91606 3.06609 3.06899 3.07247 3.07829 3.08528 3.08910 3.09479 3.10022 3.10130 3.10529 3.10765 3.11313 3.11904 3.12615 3.12794 3.13830 3.14653 3.14772 3.15831 3.16088 3.16566 3.16819 3.17598 3.18145 3.18657 3.19546 3.19946 3.22041 3.29124 3.30072 3.30958 3.31091 3.31703 3.32039 3.32904 3.33700 3.34511 3.35321 3.35616 3.36774 3.36911 3.38250 3.68753 3.69316 3.69973 3.70661 3.71188 3.72320 3.73484 3.74072 3.74963 3.75443 3.76134 3.77012 3.77889 3.79110 3.90688 3.91469 3.91777 3.92033 3.92907 3.93100 3.93308 3.93583 3.94396 3.95224 3.95465 3.96061 3.98203 3.99139 5.00466 5.00891 5.01479 5.02073 5.02795 5.02841 5.03639 5.04201 5.04925 5.05948 5.08059 5.09600 5.13281 5.17182 5.36809 5.38489 5.39203 5.40957 5.41872 5.44045 5.44431 5.45490 5.46648 5.48041 5.49384 5.50609 5.51219 5.57900 5.65673 5.65954 5.66801 5.67116 5.67942 5.68525 5.68946 5.69858 5.71854 5.72973 5.74950 5.75076 5.76340 5.79727 49.88181 49.88413 49.90063 49.90620 49.91280 49.91306 49.91911 49.92907 49.93123 49.94471 49.95302 49.95480 49.95871 49.98219 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 -0.822747 0.332257 0.420039 -0.753789 0.343070 -0.806709 0.417413 0.405242 0.403883 -0.799653 0.436400 -0.749774 0.314221 -0.779309 0.434358 0.331837 -0.742839 0.384319 0.372261 -0.766172 0.384432 0.385350 -0.783882 0.346019 0.422691 -0.785766 0.414925 0.351118 -0.755567 0.393305 0.371550 -0.788177 0.403652 0.414025 -0.750777 0.318522 0.413946 -0.836191 0.428854 0.405083 0.449405 0.423175 -0.00000 -1.53661807e+00 1.54746734e+00 -5.77899358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9057 3.9333 -1.4689 5.7343 -118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075 -18.8874 14.4419 4.4455 7.3356 7.1831 5.5075 -83.0745 54.5173 -44.3580 -10.5226 12.1284 70.3229 -20.4246 10.7523 -49.4704 18.3272 -3855.8134 -1447.7787 -1377.4733 253.7732 -0.2629 -215.6184 -51.5583 169.3159 103.5325 -1003.6992 -899.3492 -483.8809 4.5549 -48.2300 206.5959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7438756 4.65E-9 1.135E-5 -12.0979512,10.0839092,2.014042,10.0193573,1.2197171,-2.9671763 C01 [X(H28O14)] -1.4880169 1.0374318 -1.3414018 0.000024404 -0.000018184 0.000003585 0.000004077 -0.000005052 -0.000006771 -0.000003157 -0.000002530 -0.000024599 0.000002573 0.000010526 -0.000012373 -0.000008432 0.000001964 0.000000457 0.000008022 -0.000003342 -0.000001036 0.000020645 -0.000003636 -0.000005590 0.000012001 0.000000776 0.000008027 -0.000004848 0.000001608 -0.000009427 0.000004367 0.000021990 0.000004279 0.000009861 -0.000004875 0.000006460 -0.000006434 -0.000006320 0.000005480 -0.000001477 0.000003272 -0.000006471 -0.000012962 -0.000001322 0.000022279 0.000001385 -0.000004516 -0.000026427 0.000004204 0.000001468 -0.000002026 -0.000008895 0.000008790 0.000006711 0.000011519 -0.000015912 0.000000052 -0.000003432 -0.000005808 0.000024783 0.000009998 0.000002323 0.000011240 -0.000025415 -0.000004837 -0.000010778 -0.000004535 0.000007484 -0.000017278 0.000004809 -0.000019066 -0.000012505 0.000002564 0.000000551 0.000009926 0.000008059 0.000015976 0.000005325 -0.000004271 0.000009974 0.000008435 0.000006134 -0.000000819 0.000002638 -0.000006739 0.000001952 0.000002894 -0.000037009 -0.000010752 0.000011979 0.000030233 0.000003937 -0.000000781 0.000033277 -0.000008235 -0.000006705 0.000007061 -0.000008842 -0.000002298 -0.000010756 -0.000004275 -0.000008222 -0.000009680 0.000021296 0.000006766 0.000005129 -0.000003125 0.000009577 -0.000008688 -0.000004577 -0.000005634 -0.000006099 0.000005611 -0.000008237 0.000001970 -0.000004431 0.000023841 -0.000004449 0.000003883 -0.000004076 -0.000029602 0.000016010 0.000009176 -0.000009458 0.000000876 -0.000004595 -0.000005952 0.000000189 -0.000008078 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:.5507,-1.5458,-.8936;.8115,-3.0013,2.0599;3.9072,-.9714,-.0831;-2.1303,-2.1393,-1.4029;-2.4527,-2.9673,-1.7798;2.2034,-.2394,2.584;2.9428,-.4048,1.9578;-2.244,-2.2198,-.4223;1.7705,.5778,2.2581;.4548,-2.1407,1.8076;1.0922,-1.4646,2.1567;4.2666,-.8164,.8227;4.8601,-.0609,.7314;.8793,1.9889,1.5499;.8888,1.7345,.5931;1.4264,2.7821,1.6132;-3.6208,.2392,-1.3628;-3.1477,-.6046,-1.51;-3.6802,.3089,-.3877;3.2186,-1.2807,-1.6836;2.279,-1.4621,-1.4814;3.2059,-.387,-2.0844;-3.4217,.5036,1.4249;-4.1562,.6796,2.0255;-2.8504,1.3104,1.4397;-1.7922,2.237,-1.5941;-2.4756,1.5218,-1.6181;-1.9795,2.8242,-2.3364;-1.8303,2.704,1.1808;-.9084,2.4885,1.4278;-1.8239,2.686,.2026;-2.3012,-2.0524,1.3097;-1.3589,-2.018,1.5678;-2.6465,-1.1443,1.431;2.9393,1.3629,-2.625;2.6842,1.3844,-3.5554;2.0925,1.4044,-2.1245;.7099,1.2013,-1.0407;.6071,.2222,-.9892;-.3246,-1.8137,-1.2399;-.1643,1.5526,-1.3173;.5348,-1.8002,.0556; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF285 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:.5507,-1.5458,-.8936;.8115,-3.0013,2.0599;3.9072,-.9714,-.0831;-2.1303,-2.1393,-1.4029;-2.4527,-2.9673,-1.7798;2.2034,-.2394,2.584;2.9428,-.4048,1.9578;-2.244,-2.2198,-.4223;1.7705,.5778,2.2581;.4548,-2.1407,1.8076;1.0922,-1.4646,2.1567;4.2666,-.8164,.8227;4.8601,-.0609,.7314;.8793,1.9889,1.5499;.8888,1.7345,.5931;1.4264,2.7821,1.6132;-3.6208,.2392,-1.3628;-3.1477,-.6046,-1.51;-3.6802,.3089,-.3877;3.2186,-1.2807,-1.6836;2.279,-1.4621,-1.4814;3.2059,-.387,-2.0844;-3.4217,.5036,1.4249;-4.1562,.6796,2.0255;-2.8504,1.3104,1.4397;-1.7922,2.237,-1.5941;-2.4756,1.5218,-1.6181;-1.9795,2.8242,-2.3364;-1.8303,2.704,1.1808;-.9084,2.4885,1.4278;-1.8239,2.686,.2026;-2.3012,-2.0524,1.3097;-1.3589,-2.018,1.5678;-2.6465,-1.1443,1.431;2.9393,1.3629,-2.625;2.6842,1.3844,-3.5554;2.0925,1.4044,-2.1245;.7099,1.2013,-1.0407;.6071,.2222,-.9892;-.3246,-1.8137,-1.2399;-.1643,1.5526,-1.3173;.5348,-1.8002,.0556; Optimization 14H2O CONF285 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/CONF285/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 12 14 14 14 15 17 17 17 19 20 20 22 23 23 23 25 26 26 26 26 29 29 32 32 35 35 37 38 38 21 39 40 42 10 12 20 5 8 18 40 7 9 11 12 32 14 11 33 42 13 15 16 30 38 18 19 27 23 21 22 35 24 25 34 29 27 28 31 41 30 31 33 34 36 37 38 39 41 1.8274 1.7715 0.9787 0.9828 0.9651 0.9868 1.7696 0.9651 0.9905 1.8443 1.8421 0.9829 0.9805 1.7083 1.7917 1.741 1.813 0.9926 1.8336 1.7865 0.965 0.9901 0.9657 1.8602 1.7279 0.9786 0.9794 1.7383 1.8412 0.9781 0.9796 1.8508 0.965 0.9887 1.8212 1.7464 0.9895 0.9648 1.8522 1.7874 0.9785 0.9783 0.9777 0.979 0.965 0.9846 1.7684 0.9858 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 21 39 39 40 5 5 5 8 8 18 7 7 9 2 2 2 11 11 33 3 3 7 9 9 9 15 15 16 18 18 19 3 3 21 19 19 19 24 24 25 27 27 27 28 28 31 25 25 30 26 8 8 33 22 22 36 15 15 15 37 37 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 8 18 40 18 40 40 9 11 11 11 33 42 33 42 42 7 13 13 15 16 30 16 30 30 19 27 27 21 22 22 24 25 34 25 34 34 28 31 41 31 41 41 30 31 31 29 33 34 34 36 37 37 37 39 41 39 41 41 4 84.656 138.1163 109.7475 106.4123 108.1205 104.8558 106.1696 120.4604 120.9045 93.5452 92.2468 113.5026 105.109 102.0816 103.1446 106.1497 117.3464 114.1867 129.4649 100.7416 84.4476 110.3987 105.0783 109.5452 99.9512 109.5907 134.9965 105.6019 90.8431 109.1558 103.9138 107.1961 97.6816 102.6676 102.4535 103.9658 121.6816 100.495 88.1313 106.3571 119.1397 119.4969 106.685 100.774 110.8557 126.5471 121.9331 87.605 109.7025 97.8931 104.0116 167.0149 103.5516 102.9463 105.9404 109.9209 90.8746 105.1755 117.5868 105.5347 104.3618 103.1633 118.8402 106.0914 163.0175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 1 12 6 4 6 6 14 4 17 1 20 23 17 14 10 23 35 1 26 1 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 42 3 7 8 9 11 15 18 19 21 22 25 27 30 33 34 37 39 41 42 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 10 20 12 32 14 10 38 17 23 20 35 29 26 29 32 32 38 38 38 10 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 3 2 1 1 1 20 2 9 1 6 4 1 1 4 26 3 3 3 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6441 173.0018 174.8036 174.5752 176.7183 169.2214 170.1653 171.1417 172.4371 174.8142 176.4991 172.4556 180.2643 182.651 168.4216 175.937 180.872 180.6902 180.0757 183.3505 170.9835 178.4581 183.007 173.5607 186.9143 173.5703 185.6446 172.8148 172.1197 189.4096 188.2083 170.0459 188.705 181.8261 179.0309 187.4909 175.6952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 21 39 39 39 40 40 40 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 21 39 42 5 5 8 8 40 40 5 5 18 18 40 40 7 7 7 9 9 9 9 9 11 11 7 7 7 11 11 11 2 2 11 11 42 42 7 7 13 13 5 8 18 9 9 15 15 16 16 9 9 9 16 16 16 30 30 30 18 18 18 27 27 27 18 18 18 19 19 19 3 3 21 21 19 19 24 24 34 34 19 19 24 24 25 25 27 28 41 27 27 27 28 28 28 31 31 31 25 30 22 22 22 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 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 40 40 40 17 17 17 17 17 17 32 32 32 32 32 32 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 32 32 32 32 32 32 20 20 20 20 40 40 40 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 31 31 31 38 38 38 38 38 38 38 38 38 31 31 38 38 38 38 38 38 2 11 33 2 11 33 2 11 33 3 22 3 22 3 22 15 37 41 15 37 41 15 37 41 4 4 4 19 27 19 27 19 27 33 34 33 34 33 34 2 33 42 2 33 42 3 13 3 13 15 16 30 15 16 30 8 34 8 34 8 34 21 22 21 22 1 1 1 25 31 25 31 25 31 37 39 41 37 39 41 37 39 41 24 25 34 24 25 34 28 31 41 28 31 41 36 37 36 37 30 31 30 31 30 31 8 33 8 33 8 33 29 29 29 15 37 39 15 37 39 15 37 39 26 26 15 39 41 15 39 41 -63.2131 50.3012 179.3573 -153.3743 -39.86 89.1961 94.4776 -152.0081 -22.952 83.0092 -21.3152 -170.7716 84.9041 -23.4931 -127.8174 -103.463 19.3994 145.215 117.9983 -119.1393 6.6763 5.1565 128.0189 -106.1655 -176.6242 -76.0773 38.3521 116.5971 -143.6004 7.2864 107.0889 -84.9907 14.8118 114.6166 -136.5964 -121.9751 -13.1882 -8.4526 100.3344 69.9565 -136.7398 -48.3486 178.0618 -28.6345 59.7567 -61.0224 54.8109 46.1803 162.0136 42.5926 -67.9117 142.1254 -62.8117 -173.316 36.7211 -96.4643 156.3136 114.1029 6.8808 16.6788 -90.5433 -19.7278 87.851 -137.9479 -30.3691 -136.0763 -25.6931 69.1567 -13.602 -114.5765 87.6478 -13.3268 -166.8237 92.2017 -80.189 34.5683 145.0702 35.0455 149.8028 -99.6952 144.4838 -100.7589 9.7431 -129.2497 114.3363 -5.0375 122.837 6.423 -112.9508 116.2112 -110.8208 -21.7326 -137.8196 -4.8516 84.2366 171.9614 -82.7285 -83.4391 21.871 -110.6781 -3.9056 122.9538 -130.2737 -20.3145 86.458 9.3887 117.125 133.5088 -118.7549 -90.0717 17.6646 47.5244 167.8455 -63.2544 -106.2448 121.8089 3.3136 124.7512 -7.1951 -125.6903 -6.6235 -138.5699 102.9349 -38.8082 73.8601 93.1189 -19.9029 -136.5114 -157.8922 89.086 -27.5225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00023 0.00029 0.00043 0.00055 0.00074 0.00082 0.00103 0.00113 0.00127 0.00158 0.00175 0.00194 0.00221 0.00234 0.00280 0.00295 0.00320 0.00326 0.00358 0.00372 0.00378 0.00407 0.00424 0.00443 0.00487 0.00526 0.00552 0.00564 0.00579 0.00589 0.00616 0.00648 0.00671 0.00719 0.00729 0.00748 0.00795 0.00828 0.00841 0.00873 0.00890 0.00900 0.00945 0.00974 0.01000 0.01005 0.01025 0.01035 0.01075 0.01098 0.01142 0.01178 0.01202 0.01230 0.01254 0.01264 0.01287 0.01310 0.01335 0.01344 0.01394 0.01438 0.01480 0.01486 0.01566 0.01576 0.01595 0.01638 0.01659 0.01742 0.01757 0.01810 0.01902 0.01976 0.02012 0.02106 0.02182 0.03428 0.03543 0.03613 0.04174 0.04232 0.04317 0.04426 0.04542 0.04587 0.04749 0.04901 0.05423 0.06147 0.06636 0.30498 0.31637 0.32334 0.34016 0.35565 0.38477 0.40005 0.41960 0.42915 0.43084 0.43695 0.43820 0.44270 0.44415 0.44850 0.45544 0.46230 0.46421 0.46662 0.47188 0.47536 0.52512 0.52657 0.52680 0.52685 0.52734 0.52793 0.52802 Angle between NR and scaled steps= 1.61 degrees. Angle between quadratic step and forces= 87.31 degrees. 1 2 3 4 0.02606288 0.00110463 0.00000122 0.00000000 0.00095011 0.00012012 0.00012012 0.00012012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3.45336 3.34760 1.84957 1.85728 1.82387 1.86482 3.34404 1.82385 1.87171 3.48526 3.48097 1.85741 1.85293 3.22822 3.38586 3.29008 3.42609 1.87570 3.46506 3.37609 1.82360 1.87111 1.82484 3.51528 3.26526 1.84923 1.85072 3.28495 3.47945 1.84836 1.85109 3.49751 1.82351 1.86836 3.44153 3.30022 1.86988 1.82329 3.50014 3.37769 1.84911 1.84879 1.84749 1.85007 1.82356 1.86061 3.34173 1.86286 1.85570 1.47753 2.41058 1.91545 1.85725 1.88706 1.83008 1.85301 2.10243 2.11018 1.63267 1.61001 1.98099 1.83450 1.78166 1.80021 1.85266 2.04808 1.99293 2.25959 1.75827 1.47389 1.92682 1.83396 1.91192 1.74448 1.91272 2.35613 1.84310 1.58551 1.90513 1.81364 1.87093 1.70486 1.79189 1.78815 1.81455 2.12374 1.75397 1.53818 1.85628 2.07938 2.08561 1.86200 1.75884 1.93480 2.20866 2.12813 1.52900 1.91467 1.70856 1.81535 2.91496 1.80732 1.79675 1.84901 1.91848 1.58606 1.83566 2.05228 1.84193 1.82146 1.80054 2.07415 1.85164 2.84519 3.10818 3.11793 3.01945 3.05090 3.04691 3.08432 2.95347 2.96995 2.98699 3.00959 3.05108 3.08049 3.00992 3.14621 3.18786 2.93951 3.07068 3.15681 3.15364 3.14291 3.20007 2.98422 3.11468 3.19407 3.02921 3.26227 3.02937 3.24011 3.01619 3.00406 3.30582 3.28485 2.96786 3.29352 3.17346 3.12468 3.27233 3.06646 -1.10328 0.87792 3.13038 -2.67689 -0.69569 1.55677 1.64895 -2.65304 -0.40059 1.44878 -0.37202 -2.98053 1.48186 -0.41003 -2.23084 -1.80577 0.33858 2.53448 2.05946 -2.07937 0.11652 0.09000 2.23435 -1.85294 -3.08267 -1.32780 0.66937 2.03500 -2.50630 0.12717 1.86905 -1.48337 0.25851 2.00044 -2.38406 -2.12887 -0.23018 -0.14753 1.75117 1.22097 -2.38656 -0.84384 3.10776 -0.49977 1.04295 -1.06504 0.95663 0.80600 2.82767 0.74338 -1.18528 2.48056 -1.09627 -3.02493 0.64090 -1.68362 2.72819 1.99147 0.12009 0.29110 -1.58028 -0.34432 1.53329 -2.40764 -0.53004 -2.37498 -0.44843 1.20701 -0.23740 -1.99974 1.52974 -0.23260 -2.91162 1.60922 -1.39956 0.60333 2.53195 0.61166 2.61455 -1.74001 2.52172 -1.75857 0.17005 -2.25583 1.99554 -0.08792 2.14391 0.11210 -1.97136 2.02827 -1.93419 -0.37931 -2.40541 -0.08468 1.47021 3.00129 -1.44389 -1.45629 0.38172 -1.93170 -0.06816 2.14595 -2.27370 -0.35456 1.50898 0.16386 2.04422 2.33017 -2.07266 -1.57205 0.30831 0.82946 2.92946 -1.10400 -1.85432 2.12597 0.05783 2.17732 -0.12558 -2.19371 -0.11560 -2.41850 1.79655 -0.67733 1.28910 1.62523 -0.34737 -2.38257 -2.75574 1.55484 -0.48036 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 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1.58611 1.83526 2.07368 1.84216 1.81841 1.79376 2.06214 1.85102 2.84555 3.12699 3.12724 3.01996 3.04652 3.05123 3.08431 2.95283 2.96962 2.98992 3.00997 3.05079 3.08149 3.00821 3.14765 3.18916 2.94309 3.07155 3.15850 3.14898 3.13683 3.17320 2.98479 3.12667 3.19817 3.02946 3.26195 3.02888 3.24663 3.00965 3.00462 3.30530 3.28543 2.96708 3.29471 3.17720 3.12264 3.27152 3.06486 -1.10082 0.87730 3.13153 -2.67630 -0.69818 1.55605 1.65006 -2.65500 -0.40077 1.41127 -0.39220 -3.01931 1.46041 -0.44697 -2.25044 -1.81087 0.35497 2.53242 2.05616 -2.06118 0.11627 0.08666 2.25250 -1.85324 -3.08361 -1.32672 0.66969 2.03278 -2.50896 0.12527 1.86672 -1.48272 0.25872 2.00055 -2.38291 -2.12994 -0.23022 -0.14627 1.75345 1.23508 -2.36435 -0.82924 3.12287 -0.47655 1.05856 -1.14025 0.84361 0.73681 2.72068 0.74980 -1.17372 2.48387 -1.10348 -3.02700 0.63060 -1.68330 2.72735 1.98078 0.10824 0.28993 -1.58261 -0.27385 1.59901 -2.28263 -0.40977 -2.37233 -0.44745 1.20725 -0.23253 -1.99444 1.52904 -0.23287 -2.91166 1.60962 -1.39962 0.60644 2.53340 0.60730 2.61336 -1.74287 2.51882 -1.75831 0.16865 -2.25358 1.99759 -0.08555 2.14773 0.11571 -1.96743 2.02561 -1.93677 -0.38017 -2.40831 -0.08751 1.46910 3.01793 -1.42831 -1.43880 0.39814 -1.93416 -0.07120 2.14251 -2.27771 -0.35580 1.50717 0.16273 2.04512 2.33005 -2.07075 -1.57330 0.30909 0.82906 2.92872 -1.10434 -1.85410 2.10821 0.05730 2.17890 -0.14196 -2.19288 -0.11529 -2.43615 1.79612 -0.67463 1.29052 1.61756 -0.36057 -2.38343 -2.76678 1.53828 -0.48458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.275772 0.025989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.109159e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1267.2564481198 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) -0.0427108632 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.302931 0.000000 3.500438 4.277423 0.000000 2.792792 4.624799 6.289532 0.000000 3.438961 5.039767 6.878293 0.965138 0.000000 4.065865 3.136851 3.248413 6.187608 6.939952 0.000000 3.892839 3.360703 2.327363 6.327694 7.046067 0.982898 0.000000 2.913169 4.013477 6.285771 0.990468 1.563630 5.721804 5.988465 0.000000 3.991317 3.710612 3.528048 6.000218 6.834302 0.980529 1.558829 5.579200 0.000000 2.767570 0.965148 4.106227 4.122003 4.691107 2.697207 3.037364 3.501782 3.053505 0.000000 3.099030 1.565134 3.631041 4.848841 5.506403 1.708301 2.141789 4.283914 2.154430 0.992578 0.000000 4.157630 4.271089 0.986820 6.901089 7.519904 2.773359 1.791719 6.775525 3.199142 4.153727 3.503790 0.000000 4.839067 5.177029 1.549359 7.598801 8.260175 3.243722 2.301823 7.513993 3.504910 4.988981 4.265997 0.965009 0.000000 4.309592 5.016619 4.538575 5.900803 6.837619 2.790692 3.186562 5.599825 1.813010 4.159307 3.512819 4.457808 4.551756 0.000000 3.617254 4.958323 4.109783 5.301444 6.237189 3.096507 3.264680 5.146037 2.210844 4.084140 3.566551 4.239033 4.360533 0.990148 0.000000 5.077546 5.833137 4.808469 6.779953 7.721095 3.267438 3.546127 6.529500 2.322405 5.021520 4.294367 4.651982 4.544347 0.965665 1.557954 0.000000 4.561555 6.469997 7.731410 2.807180 3.437994 7.051795 7.383906 2.971012 6.503240 5.685609 6.123911 8.252420 8.740834 5.638854 5.137875 6.387271 0.000000 3.865715 5.844918 7.207114 1.844323 2.477450 6.747471 7.011386 2.146735 6.307585 5.132646 5.671057 7.775510 8.333351 5.683882 5.117381 6.492056 0.978568 0.000000 4.647183 6.092918 7.700747 3.070239 3.765355 6.614297 7.062236 2.908332 6.064926 5.283801 5.691694 8.116880 8.621295 5.231286 4.885696 6.016474 0.979360 1.541961 0.000000 2.795031 4.771607 1.769587 5.424682 5.917558 4.508566 3.755430 5.684411 4.592209 4.535044 4.393573 2.756054 3.164647 5.159316 4.438800 5.530630 7.013614 6.404451 7.197225 0.000000 1.827438 4.130783 2.201651 4.461701 4.974263 4.245951 3.658807 4.706679 4.289988 3.821741 3.826809 3.110785 3.677289 4.801839 4.056412 5.321396 6.141335 5.494063 6.312260 0.978109 0.000000 3.132275 5.453709 2.199676 5.657793 6.226610 4.777106 4.050834 5.985244 4.674299 5.078561 4.859649 3.124274 3.282050 4.926120 4.127832 5.184854 6.893279 6.383245 7.126157 0.979554 1.542300 0.000000 5.035401 5.532425 7.626517 4.080313 4.822402 5.791221 6.451095 3.495158 5.259227 4.708124 4.978455 7.824058 8.330002 4.552041 4.559354 5.360200 2.807233 3.149072 1.841245 7.545910 6.693932 7.552114 0.000000 5.968919 6.182886 8.496538 4.878973 5.539100 6.449910 7.181656 4.249118 5.932149 5.409525 5.671014 8.638772 9.138761 5.224644 5.349432 5.979624 3.458481 3.894360 2.487489 8.484581 7.635236 8.498825 0.964961 0.000000 5.016901 5.690760 7.293268 4.527598 5.368546 5.408593 6.063982 4.036959 4.749712 4.792683 4.874304 7.453602 7.863514 3.792588 3.857255 4.526309 3.097539 3.529338 2.242963 7.300830 6.521535 7.209722 0.988696 1.563981 0.000000 4.504336 6.897089 6.712693 4.393464 5.249291 6.289156 6.481891 4.630344 5.503189 5.981992 6.007446 7.202293 7.412261 4.133180 3.496229 4.576330 2.718178 3.149500 2.955905 6.122940 5.501851 5.666307 3.843697 4.595116 3.343959 0.000000 4.369586 6.692579 7.022299 3.683600 4.492034 6.530880 6.771833 3.934859 5.826284 5.808304 5.991376 7.542017 7.863711 4.637886 4.031557 5.220632 1.738323 2.232752 2.106190 6.346830 5.614998 6.011708 3.345376 4.099931 3.087910 0.989498 0.000000 5.251657 7.813614 7.357795 5.052703 5.837336 7.147888 7.286651 5.401416 6.341788 6.910003 6.929386 7.889700 8.032159 4.896319 4.242177 5.215442 3.213081 3.715431 3.607815 6.655552 6.102259 6.104396 4.648898 5.325716 4.160392 0.964843 1.567878 0.000000 5.294606 6.348422 6.930082 5.497554 6.427727 5.186916 5.749034 5.194717 4.318293 5.393124 5.183699 7.049403 7.253208 2.826645 2.946006 3.286230 3.968736 4.463509 3.408639 7.040930 6.428867 6.751294 2.726555 3.197099 1.746399 2.814112 3.106063 3.522371 0.000000 4.877751 5.787456 6.119130 5.560758 6.514460 4.296688 4.845980 5.232054 3.393615 4.840588 4.489991 6.169967 6.345066 1.860208 2.120134 2.360460 4.494849 4.817908 3.966047 6.396833 5.850609 6.126290 3.202615 3.765303 2.271479 3.158444 3.559188 3.927958 0.978505 0.000000 4.974719 6.537531 6.804709 5.094563 6.023636 5.517981 5.946005 4.963215 4.646431 5.573581 5.435892 7.053032 7.245775 3.099772 2.901103 3.544481 3.415551 3.938719 3.073231 6.687254 6.072567 6.322419 2.968115 3.576011 2.115730 1.852193 2.257197 2.547526 0.978336 1.542134 0.000000 3.639308 3.339513 6.453967 2.719416 3.225645 5.020221 5.534835 1.741037 4.939288 2.802085 3.546614 6.700878 7.455563 5.148377 5.003030 6.112288 3.759641 3.280715 3.218471 6.326464 5.396033 6.680008 2.793174 3.378909 3.409793 5.204776 4.623545 6.097403 4.781404 4.751135 4.889312 0.000000 3.150860 2.433030 5.617223 3.071684 3.647442 4.109270 4.610752 2.187396 4.124067 1.833633 2.580902 5.800486 6.573122 4.589694 4.481455 5.549894 4.335856 3.830167 3.824541 5.662947 4.779227 6.069322 3.261007 3.912978 3.649543 5.318839 4.891534 6.250959 4.761252 4.531085 4.920076 0.977651 0.000000 3.973292 3.975145 6.728642 3.047547 3.697239 5.066611 5.662614 2.180236 4.812528 3.279186 3.821978 6.947628 7.616648 4.718400 4.635568 5.660341 3.266293 3.031799 2.547191 6.642248 5.730962 6.869008 1.821180 2.441170 2.463200 4.616745 4.053951 5.512472 3.941934 4.027231 4.105719 0.979016 1.562051 0.000000 4.142917 6.746959 3.584244 6.281740 6.966988 5.499270 4.911885 6.674891 5.082035 6.172147 5.854126 4.289233 4.120941 4.697364 3.833873 4.718593 6.774317 6.493564 7.066446 2.820087 3.118408 1.850801 7.589661 8.511182 7.074293 4.920787 5.510032 5.139393 6.247555 5.700563 5.695102 7.389822 6.890917 7.344336 0.000000 4.496996 7.366961 4.370590 6.342643 6.962593 6.368622 5.801999 6.862454 5.939874 6.793942 6.578662 5.149285 5.019984 5.448584 4.533834 5.499972 6.772903 6.492380 7.190036 3.300283 3.545142 2.360873 7.928511 8.856292 7.455760 4.961032 5.513208 5.030796 6.674841 6.241577 6.011627 7.767568 7.360029 7.724985 0.964986 0.000000 3.549024 6.209618 3.620065 5.559694 6.315754 4.988359 4.545456 5.902264 4.471460 5.541690 5.249737 4.283065 4.238307 3.913375 2.990451 4.038794 5.880419 5.645620 6.127004 2.944883 2.943648 2.109623 6.619342 7.536124 6.094608 4.008129 4.597531 4.317575 5.291686 4.774789 4.732409 6.561051 6.103893 6.449464 0.984590 1.548565 0.000000 2.755584 5.223553 3.982513 4.399722 5.284423 4.176680 4.068966 4.561986 3.520806 4.398481 4.180483 4.493715 4.685927 2.713047 1.727903 3.171085 4.447987 4.285178 4.527260 3.587070 3.122453 3.137193 4.861758 5.775208 4.340574 2.763955 3.253238 3.397856 3.694085 3.220137 3.189127 5.017767 4.631228 4.783027 2.739740 3.202296 1.768368 0.000000 1.771474 4.441780 3.624493 3.638846 4.489992 3.940663 3.812286 3.796465 3.467705 3.664470 3.602379 4.213568 4.596663 3.105204 2.206763 3.741220 4.244372 3.879825 4.330113 3.092146 2.423766 2.885301 4.705093 5.655602 4.363207 3.190846 3.403978 3.908358 4.099847 3.643335 3.660580 4.349343 3.927046 4.279089 3.068643 3.500093 2.211981 0.985785 0.000000 0.978750 3.686448 4.467254 1.842052 2.480095 4.846805 4.783980 2.125380 4.727066 3.162590 3.696815 5.131175 5.817231 4.867494 4.173948 5.685769 3.885127 3.082911 4.060978 3.610473 2.638317 3.900447 4.697118 5.617852 4.829045 4.322855 3.986858 5.044843 5.341959 5.095659 4.957367 3.234887 2.999132 3.601810 4.760528 4.964093 4.120774 3.193737 2.252965 0.000000 3.207943 5.752882 4.946906 4.183604 5.087224 4.902836 4.920602 4.399663 4.180639 4.877379 4.769813 5.461269 5.660947 3.082313 2.188999 3.553865 3.697868 3.686629 3.843465 4.427922 3.883995 3.963522 4.385267 5.279321 3.856774 1.787395 2.330923 2.439270 3.215831 2.994124 2.519666 4.946064 4.743436 4.581280 3.373261 3.626509 2.401400 0.981992 1.572483 3.371012 0.000000 0.982830 2.352910 3.475607 3.056979 3.695348 3.407792 3.371066 2.850575 3.468866 1.786549 2.199541 3.934889 4.710701 4.087676 3.592820 4.921283 4.841469 4.176229 4.734013 3.240054 2.349291 3.702996 4.778721 5.659932 4.801130 4.943184 4.785310 5.781694 5.210343 4.728433 5.070557 3.111129 2.433114 3.527383 4.793008 5.272684 4.177164 3.200250 2.277514 1.554724 3.689879 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:.7454,-.6565,-1.589;1.045,-3.5901,-.1012;3.9895,-.493,-.2845;-1.837,-.9777,-2.6028;-2.0559,-1.4228,-3.4307;2.1178,-1.6404,2.1096;2.8937,-1.3455,1.5834;-1.9789,-1.6453,-1.8849;1.6141,-.8217,2.3032;.6097,-2.7773,.184;1.1586,-2.4165,.9281;4.2958,-.9001,.5606;4.8096,-.2111,.9994;.6071,.6719,2.5084;.6797,1.0537,1.5978;1.0649,1.2939,3.0881;-3.5698,.7894,-1.2779;-3.0053,.24,-1.8586;-3.6733,.2474,-.4689;3.3988,.1951,-1.8041;2.4764,-.1282,-1.8416;3.3075,1.1453,-1.5843;-3.5061,-.6865,1.1092;-4.2773,-.9572,1.622;-3.0237,-.0228,1.6609;-1.9539,2.6209,-.085;-2.5569,2.0285,-.5994;-2.1734,3.526,-.3371;-2.1467,1.2988,2.3917;-1.2173,1.0335,2.5443;-2.1011,1.8804,1.6063;-2.1194,-2.5707,-.4169;-1.1965,-2.6437,-.1029;-2.5627,-1.947,.1939;2.8792,2.8425,-.9831;2.6589,3.4105,-1.7315;2.0142,2.5196,-.6413;.6203,1.6157,-.0351;.6191,.8036,-.5939;-.0831,-.7104,-2.1073;-.2749,2.0093,-.1249;.7201,-1.4366,-.9916; 0.3785633 0.2355731 0.2226640 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= 1.58D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74387558049 -1070.74387558 1 1.067093175926e+03 -5.065420750947e+03 1.660355333019e+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. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. 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= 6.05D+01 1.59D+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= 1.81D+00 1.45D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.79D-02 1.50D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.39D-05 6.18D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.34D-08 1.74D-05. 75 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D-10 4.89D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.13D-14 2.26D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.21D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.43D-15 Solved reduced A of dimension 711 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.165 0.326 155.744 1.404 0.005 156.567 145.601 0.511 144.759 1.845 0.082 145.167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14370S Tue Nov 5 10:14:34 2024 -19.12851 -19.12822 -19.12789 -19.12782 -19.12651 -19.12141 -19.12092 -19.11998 -19.11915 -19.11593 -19.11530 -19.11424 -19.11337 -19.11162 -1.02975 -1.02277 -1.02236 -1.01797 -1.01486 -1.01448 -1.01161 -1.00608 -1.00190 -1.00084 -0.99746 -0.99314 -0.99045 -0.98933 -0.54384 -0.54260 -0.53860 -0.53722 -0.53611 -0.53503 -0.53265 -0.53061 -0.52772 -0.52583 -0.52440 -0.52110 -0.51995 -0.51743 -0.44289 -0.44184 -0.42495 -0.41822 -0.41142 -0.40913 -0.40458 -0.40098 -0.39859 -0.39080 -0.38651 -0.37970 -0.37762 -0.36428 -0.32975 -0.32900 -0.32761 -0.32575 -0.32501 -0.32425 -0.32108 -0.32052 -0.31902 -0.31813 -0.31724 -0.31601 -0.31552 -0.31390 -0.00140 0.02657 0.03556 0.04075 0.05758 0.06198 0.06381 0.08264 0.09173 0.09784 0.09969 0.10425 0.11110 0.11559 0.11729 0.12198 0.12912 0.13157 0.13896 0.14312 0.14556 0.14702 0.15363 0.16262 0.16450 0.17094 0.17448 0.17868 0.18137 0.18686 0.19167 0.19489 0.19712 0.20773 0.21182 0.21454 0.21965 0.22092 0.22425 0.22784 0.23042 0.23506 0.23651 0.24182 0.24815 0.25367 0.25758 0.26050 0.26246 0.26684 0.26889 0.27607 0.27949 0.28207 0.28274 0.28561 0.28729 0.29011 0.29247 0.29806 0.30101 0.30377 0.30639 0.31084 0.31418 0.31818 0.32625 0.34762 0.35258 0.35791 0.36874 0.38086 0.38875 0.41340 0.42636 0.43973 0.45068 0.45863 0.46717 0.47928 0.48724 0.49430 0.50330 0.50756 0.51641 0.52831 0.53607 0.54550 0.54937 0.55598 0.56456 0.57307 0.58357 0.58861 0.59367 0.59816 0.60370 0.60734 0.61786 0.62472 0.63033 0.63642 0.65040 0.65114 0.66639 0.66936 0.68179 0.68692 0.68983 0.70322 0.70539 0.73095 0.95016 0.95169 0.95707 0.96590 0.97015 0.97431 0.98764 0.99405 0.99768 1.00258 1.01014 1.01245 1.02558 1.03171 1.03516 1.03871 1.04087 1.04947 1.05408 1.05759 1.06594 1.07182 1.07460 1.07846 1.08470 1.09045 1.09268 1.10329 1.10495 1.11345 1.11442 1.12290 1.12940 1.13241 1.14195 1.14552 1.15600 1.16256 1.17491 1.17635 1.20202 1.21702 1.22929 1.24460 1.25633 1.27106 1.27736 1.27952 1.29062 1.29454 1.30396 1.30831 1.31661 1.32291 1.33176 1.33570 1.34134 1.34315 1.35608 1.35774 1.37989 1.38443 1.38859 1.39322 1.39910 1.40409 1.41702 1.42185 1.42429 1.43058 1.44612 1.45169 1.46715 1.47041 1.47762 1.48916 1.49824 1.51010 1.52118 1.52808 1.53867 1.57194 1.57377 1.57796 1.58666 1.60656 1.61108 1.61256 1.63554 1.63823 1.64524 1.65668 1.65896 1.67513 1.68169 1.70126 1.70385 1.70868 1.72079 1.73479 1.74411 1.75041 1.75951 1.77971 1.79499 1.79734 1.80890 1.81759 1.82006 1.83216 1.86705 1.88039 2.02831 2.03709 2.03947 2.04324 2.04474 2.05060 2.05556 2.19768 2.20713 2.22206 2.24789 2.26626 2.29148 2.30143 2.30884 2.32235 2.33364 2.34371 2.35915 2.37766 2.38212 2.41415 2.41694 2.43507 2.45674 2.47072 2.48911 2.52170 2.54918 2.57055 2.57717 2.57990 2.59454 2.61417 2.62224 2.68884 2.69480 2.70069 2.71646 2.72030 2.72652 2.73239 2.74259 2.75894 2.76799 2.77899 2.78350 2.78575 2.79429 2.81018 2.81532 2.84099 2.85317 2.86422 2.88828 2.91606 3.06609 3.06899 3.07247 3.07829 3.08528 3.08910 3.09479 3.10022 3.10130 3.10529 3.10765 3.11313 3.11904 3.12615 3.12794 3.13830 3.14653 3.14772 3.15831 3.16088 3.16566 3.16819 3.17598 3.18145 3.18657 3.19546 3.19946 3.22041 3.29124 3.30072 3.30958 3.31091 3.31703 3.32039 3.32904 3.33700 3.34511 3.35321 3.35616 3.36774 3.36911 3.38250 3.68753 3.69316 3.69973 3.70661 3.71188 3.72320 3.73484 3.74072 3.74963 3.75443 3.76134 3.77012 3.77889 3.79110 3.90688 3.91469 3.91777 3.92033 3.92907 3.93100 3.93308 3.93583 3.94396 3.95224 3.95465 3.96061 3.98203 3.99139 5.00466 5.00891 5.01479 5.02073 5.02795 5.02841 5.03639 5.04201 5.04925 5.05948 5.08059 5.09600 5.13281 5.17182 5.36809 5.38489 5.39203 5.40957 5.41872 5.44045 5.44431 5.45490 5.46648 5.48041 5.49384 5.50609 5.51219 5.57900 5.65673 5.65954 5.66801 5.67116 5.67942 5.68525 5.68946 5.69858 5.71854 5.72973 5.74950 5.75076 5.76340 5.79727 49.88181 49.88413 49.90063 49.90620 49.91280 49.91306 49.91911 49.92907 49.93123 49.94471 49.95302 49.95480 49.95871 49.98219 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 -0.822747 0.332257 0.420039 -0.753789 0.343070 -0.806709 0.417413 0.405242 0.403883 -0.799653 0.436400 -0.749774 0.314221 -0.779310 0.434359 0.331837 -0.742839 0.384319 0.372261 -0.766172 0.384432 0.385350 -0.783883 0.346019 0.422691 -0.785766 0.414925 0.351118 -0.755567 0.393305 0.371550 -0.788177 0.403652 0.414025 -0.750777 0.318522 0.413946 -0.836191 0.428854 0.405082 0.449405 0.423175 -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 0.005511 -0.005477 0.014587 -0.030996 -0.015514 -0.013114 0.013741 0.003610 -0.015173 -0.019723 0.009288 0.029500 -0.018310 0.042068 0.00000 -1.53661832e+00 1.54746752e+00 -5.77899193e-01 1.58164687e+02 3.26259718e-01 1.55743559e+02 1.40441265e+00 4.99168960e-03 1.56567246e+02 -11.4064 -4.5851 0.0006 0.0008 0.0013 3.8641 12.8325 26.7485 33.7064 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 -4.4518 26.3111 33.6507 39.1556 42.8871 50.2597 55.9599 59.0060 61.7033 66.3093 72.6762 76.5257 82.6991 92.9095 101.8310 139.1611 147.4275 154.6384 169.3610 174.8674 178.4196 181.3210 188.1907 193.9766 202.9370 206.5025 212.2434 217.0293 226.2337 229.3711 235.5660 238.1257 242.7791 246.6277 249.2041 253.7498 261.1142 267.9904 277.1731 279.8702 290.5049 300.1446 347.8040 407.6621 432.7905 442.3251 453.4752 467.4398 469.0622 507.5192 521.1419 526.0816 535.5443 573.5557 583.2372 597.3955 611.4754 619.4682 628.0921 636.7804 644.4032 679.2020 686.4040 695.9352 703.2510 709.8008 718.8510 720.3958 728.8786 751.9323 776.8005 792.5373 825.8721 847.7415 870.2901 884.0165 905.4532 915.0832 1598.1578 1602.9734 1603.5724 1613.5346 1617.4556 1625.6565 1629.4540 1634.4140 1645.9081 1647.3936 1649.3264 1652.4198 1657.1417 1666.5986 3217.4218 3267.4867 3274.3619 3284.4269 3301.8107 3334.6186 3350.3633 3405.9189 3439.1480 3448.2149 3471.4154 3484.5073 3500.6677 3507.7667 3514.8993 3524.4308 3531.4011 3544.8122 3557.5198 3563.5768 3565.4351 3823.2863 3828.3382 3829.5266 3829.5662 3830.6854 3833.9053 3833.9687 4.0904 5.3592 5.8709 5.9080 6.4255 6.5884 6.1830 6.2223 6.6959 6.4072 6.3458 6.5637 7.0610 6.7000 7.2716 5.0859 5.2114 4.1081 3.5805 4.2703 3.1478 3.1777 3.6534 5.2604 3.8554 1.6363 5.1522 4.0758 2.8909 2.7024 2.1111 2.9508 2.0299 1.9604 3.0245 1.6465 2.9581 4.4766 1.9879 4.8457 3.8113 3.3834 1.0926 1.0657 1.0458 1.0573 1.0613 1.0653 1.0760 1.0556 1.0321 1.0303 1.0359 1.0431 1.0373 1.0496 1.0497 1.0447 1.0392 1.0491 1.0385 1.0522 1.0412 1.0388 1.0513 1.0394 1.0554 1.0650 1.0631 1.0506 1.0498 1.0495 1.0375 1.0445 1.0380 1.0296 1.0305 1.0271 1.0763 1.0735 1.0745 1.0746 1.0743 1.0736 1.0714 1.0719 1.0700 1.0682 1.0672 1.0693 1.0669 1.0669 1.0670 1.0653 1.0666 1.0670 1.0665 1.0653 1.0623 1.0693 1.0608 1.0635 1.0667 1.0741 1.0532 1.0597 1.0696 1.0552 1.0514 1.0803 1.0826 1.0781 1.0762 1.0663 1.0662 1.0669 1.0666 1.0666 1.0668 1.0667 0.0000 0.0022 0.0039 0.0053 0.0070 0.0098 0.0114 0.0128 0.0150 0.0166 0.0197 0.0226 0.0285 0.0341 0.0444 0.0580 0.0667 0.0579 0.0605 0.0769 0.0590 0.0616 0.0762 0.1166 0.0935 0.0411 0.1367 0.1131 0.0872 0.0838 0.0690 0.0986 0.0705 0.0703 0.1107 0.0625 0.1188 0.1894 0.0900 0.2236 0.1895 0.1796 0.0779 0.1044 0.1154 0.1219 0.1286 0.1371 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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/CONF285/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 CONF285 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 1267.2564481198 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) -0.0427108632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.302931 0.000000 3.500438 4.277423 0.000000 2.792792 4.624799 6.289532 0.000000 3.438961 5.039767 6.878293 0.965138 0.000000 4.065865 3.136851 3.248413 6.187608 6.939952 0.000000 3.892839 3.360703 2.327363 6.327694 7.046067 0.982898 0.000000 2.913169 4.013477 6.285771 0.990468 1.563630 5.721804 5.988465 0.000000 3.991317 3.710612 3.528048 6.000218 6.834302 0.980529 1.558829 5.579200 0.000000 2.767570 0.965148 4.106227 4.122003 4.691107 2.697207 3.037364 3.501782 3.053505 0.000000 3.099030 1.565134 3.631041 4.848841 5.506403 1.708301 2.141789 4.283914 2.154430 0.992578 0.000000 4.157630 4.271089 0.986820 6.901089 7.519904 2.773359 1.791719 6.775525 3.199142 4.153727 3.503790 0.000000 4.839067 5.177029 1.549359 7.598801 8.260175 3.243722 2.301823 7.513993 3.504910 4.988981 4.265997 0.965009 0.000000 4.309592 5.016619 4.538575 5.900803 6.837619 2.790692 3.186562 5.599825 1.813010 4.159307 3.512819 4.457808 4.551756 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0.3785633 0.2355731 0.2226640 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= 1.58D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74387558058 -1070.74387558 1 1.067093161740e+03 -5.065420747408e+03 1.660355343666e+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. PT184.400S Tue Nov 5 10:14:58 2024 -19.12851 -19.12822 -19.12789 -19.12782 -19.12651 -19.12141 -19.12092 -19.11998 -19.11915 -19.11593 -19.11530 -19.11424 -19.11337 -19.11162 -1.02975 -1.02277 -1.02236 -1.01797 -1.01486 -1.01448 -1.01161 -1.00608 -1.00190 -1.00084 -0.99746 -0.99314 -0.99045 -0.98933 -0.54384 -0.54260 -0.53860 -0.53722 -0.53611 -0.53503 -0.53265 -0.53061 -0.52772 -0.52583 -0.52440 -0.52110 -0.51995 -0.51743 -0.44289 -0.44184 -0.42495 -0.41822 -0.41142 -0.40913 -0.40458 -0.40098 -0.39859 -0.39080 -0.38651 -0.37970 -0.37762 -0.36428 -0.32975 -0.32900 -0.32761 -0.32575 -0.32501 -0.32425 -0.32108 -0.32052 -0.31902 -0.31813 -0.31724 -0.31601 -0.31552 -0.31390 -0.00140 0.02657 0.03556 0.04075 0.05758 0.06198 0.06381 0.08264 0.09173 0.09784 0.09969 0.10425 0.11110 0.11559 0.11729 0.12198 0.12912 0.13157 0.13896 0.14312 0.14556 0.14702 0.15363 0.16262 0.16450 0.17094 0.17448 0.17868 0.18137 0.18686 0.19167 0.19489 0.19712 0.20773 0.21182 0.21454 0.21965 0.22092 0.22425 0.22784 0.23042 0.23506 0.23651 0.24182 0.24815 0.25367 0.25758 0.26050 0.26246 0.26684 0.26889 0.27607 0.27949 0.28207 0.28274 0.28561 0.28729 0.29011 0.29247 0.29806 0.30101 0.30377 0.30639 0.31084 0.31418 0.31818 0.32625 0.34762 0.35258 0.35791 0.36874 0.38086 0.38875 0.41340 0.42636 0.43973 0.45068 0.45863 0.46717 0.47928 0.48724 0.49430 0.50330 0.50756 0.51641 0.52831 0.53607 0.54550 0.54937 0.55598 0.56456 0.57307 0.58357 0.58861 0.59367 0.59816 0.60370 0.60734 0.61786 0.62472 0.63033 0.63642 0.65040 0.65114 0.66639 0.66936 0.68179 0.68692 0.68983 0.70322 0.70539 0.73095 0.95016 0.95169 0.95707 0.96590 0.97015 0.97431 0.98764 0.99405 0.99768 1.00258 1.01014 1.01245 1.02558 1.03171 1.03516 1.03871 1.04087 1.04947 1.05408 1.05759 1.06594 1.07182 1.07460 1.07846 1.08470 1.09045 1.09268 1.10329 1.10495 1.11345 1.11442 1.12290 1.12940 1.13241 1.14195 1.14552 1.15600 1.16256 1.17491 1.17635 1.20202 1.21702 1.22929 1.24460 1.25633 1.27106 1.27736 1.27952 1.29062 1.29454 1.30396 1.30831 1.31661 1.32291 1.33176 1.33570 1.34134 1.34315 1.35608 1.35774 1.37989 1.38443 1.38859 1.39322 1.39910 1.40409 1.41702 1.42185 1.42429 1.43058 1.44612 1.45169 1.46715 1.47041 1.47762 1.48916 1.49824 1.51010 1.52118 1.52808 1.53867 1.57194 1.57377 1.57796 1.58666 1.60656 1.61108 1.61256 1.63554 1.63823 1.64524 1.65668 1.65896 1.67513 1.68169 1.70126 1.70385 1.70868 1.72079 1.73479 1.74411 1.75041 1.75951 1.77971 1.79499 1.79734 1.80890 1.81759 1.82006 1.83216 1.86705 1.88039 2.02831 2.03709 2.03947 2.04324 2.04474 2.05060 2.05556 2.19768 2.20713 2.22206 2.24789 2.26626 2.29148 2.30143 2.30884 2.32235 2.33364 2.34371 2.35915 2.37766 2.38212 2.41415 2.41694 2.43507 2.45674 2.47072 2.48911 2.52170 2.54918 2.57055 2.57717 2.57990 2.59454 2.61417 2.62224 2.68884 2.69480 2.70069 2.71646 2.72030 2.72652 2.73239 2.74260 2.75894 2.76799 2.77899 2.78350 2.78575 2.79429 2.81018 2.81532 2.84099 2.85317 2.86422 2.88828 2.91606 3.06609 3.06899 3.07247 3.07829 3.08528 3.08910 3.09479 3.10022 3.10130 3.10529 3.10765 3.11313 3.11904 3.12615 3.12794 3.13830 3.14653 3.14772 3.15831 3.16088 3.16566 3.16819 3.17598 3.18145 3.18657 3.19546 3.19946 3.22041 3.29124 3.30072 3.30958 3.31091 3.31703 3.32039 3.32904 3.33700 3.34511 3.35321 3.35616 3.36774 3.36911 3.38250 3.68753 3.69316 3.69973 3.70661 3.71188 3.72320 3.73484 3.74072 3.74963 3.75443 3.76134 3.77012 3.77889 3.79110 3.90688 3.91469 3.91777 3.92033 3.92907 3.93100 3.93308 3.93583 3.94396 3.95224 3.95465 3.96061 3.98203 3.99139 5.00466 5.00891 5.01479 5.02073 5.02795 5.02841 5.03639 5.04201 5.04925 5.05948 5.08059 5.09600 5.13281 5.17182 5.36809 5.38489 5.39203 5.40957 5.41872 5.44045 5.44431 5.45490 5.46648 5.48041 5.49384 5.50609 5.51219 5.57900 5.65673 5.65954 5.66801 5.67116 5.67942 5.68525 5.68946 5.69858 5.71854 5.72973 5.74950 5.75076 5.76340 5.79727 49.88181 49.88413 49.90063 49.90620 49.91280 49.91306 49.91911 49.92907 49.93123 49.94471 49.95302 49.95480 49.95871 49.98219 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 -0.822747 0.332257 0.420039 -0.753789 0.343070 -0.806709 0.417413 0.405242 0.403883 -0.799653 0.436400 -0.749774 0.314221 -0.779309 0.434358 0.331837 -0.742839 0.384319 0.372261 -0.766172 0.384432 0.385350 -0.783882 0.346019 0.422691 -0.785766 0.414925 0.351118 -0.755567 0.393305 0.371550 -0.788177 0.403652 0.414025 -0.750777 0.318522 0.413946 -0.836191 0.428854 0.405083 0.449405 0.423175 -0.00000 -3.9057 3.9333 -1.4689 5.7343 -118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075 -18.8874 14.4419 4.4455 7.3356 7.1831 5.5075 -83.0745 54.5174 -44.3580 -10.5226 12.1284 70.3229 -20.4246 10.7523 -49.4704 18.3272 -3855.8135 -1447.7787 -1377.4734 253.7733 -0.2629 -215.6184 -51.5583 169.3159 103.5325 -1003.6993 -899.3492 -483.8810 4.5549 -48.2300 206.5959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7438756 RMSD=1.647e-09 Dipole=-1.4880169,1.0374318,-1.3414019 Quadrupole=-12.0979511,10.0839087,2.0140424,10.0193587,1.2197175,-2.9671766 PG=C01 [X(H28O14)] 0 0.5506975706 -1.5457740844 -0.8935614059 0 0.8115147623 -3.0012666527 2.0598893125 0 3.9072461202 -0.9714346599 -0.0831412525 0 -2.130344608 -2.1392690015 -1.4029399278 0 -2.452711715 -2.9672639477 -1.7797613749 0 2.2034466495 -0.2394354679 2.5839609443 0 2.9428072282 -0.4048283995 1.9577984199 0 -2.2439699431 -2.2198018889 -0.4223124156 0 1.7705355013 0.5777871868 2.2581191746 0 0.4548475303 -2.1406511584 1.807619168 0 1.0922215052 -1.4645577099 2.1567083566 0 4.2666348261 -0.816366814 0.8227330439 0 4.8601357707 -0.060945352 0.7314281641 0 0.8793491455 1.9889038251 1.5499238305 0 0.8888006537 1.7344932432 0.5930647663 0 1.4264121817 2.7821440123 1.613173418 0 -3.6208049934 0.2392120695 -1.3627847444 0 -3.1476871738 -0.6046412774 -1.509980494 0 -3.6802064103 0.3089174748 -0.3877160736 0 3.2186094274 -1.2807376442 -1.6836258811 0 2.2789732398 -1.4621223577 -1.4814338976 0 3.2059307424 -0.3870308615 -2.0844420076 0 -3.4217334898 0.5035990073 1.4248711025 0 -4.1561757151 0.6796233701 2.0255044251 0 -2.8504205338 1.310383482 1.4396874657 0 -1.7921751587 2.2369901664 -1.5940530864 0 -2.4755747741 1.5218017196 -1.6180861158 0 -1.9794688063 2.8241688713 -2.3363896282 0 -1.8303088918 2.7040273912 1.1807706329 0 -0.9083571838 2.4884603534 1.4277666029 0 -1.8238857831 2.6859587533 0.2026221481 0 -2.3012324962 -2.0523816127 1.3097098057 0 -1.3588948108 -2.0179942843 1.5678171305 0 -2.6465388624 -1.1443488074 1.4310003456 0 2.9393473105 1.3628907435 -2.6249710262 0 2.6842212341 1.3843815857 -3.5553728986 0 2.0924747971 1.4043722278 -2.1244680245 0 0.7099371853 1.2012649167 -1.0407418064 0 0.6070562014 0.222220246 -0.989166393 0 -0.3246376804 -1.8136881089 -1.2399161747 0 -0.1643449768 1.5526210576 -1.3173075335 0 0.5347526492 -1.80021602 0.0556273641 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:.5507,-1.5458,-.8936;.8115,-3.0013,2.0599;3.9072,-.9714,-.0831;-2.1303,-2.1393,-1.4029;-2.4527,-2.9673,-1.7798;2.2034,-.2394,2.584;2.9428,-.4048,1.9578;-2.244,-2.2198,-.4223;1.7705,.5778,2.2581;.4548,-2.1407,1.8076;1.0922,-1.4646,2.1567;4.2666,-.8164,.8227;4.8601,-.0609,.7314;.8793,1.9889,1.5499;.8888,1.7345,.5931;1.4264,2.7821,1.6132;-3.6208,.2392,-1.3628;-3.1477,-.6046,-1.51;-3.6802,.3089,-.3877;3.2186,-1.2807,-1.6836;2.279,-1.4621,-1.4814;3.2059,-.387,-2.0844;-3.4217,.5036,1.4249;-4.1562,.6796,2.0255;-2.8504,1.3104,1.4397;-1.7922,2.237,-1.5941;-2.4756,1.5218,-1.6181;-1.9795,2.8242,-2.3364;-1.8303,2.704,1.1808;-.9084,2.4885,1.4278;-1.8239,2.686,.2026;-2.3012,-2.0524,1.3097;-1.3589,-2.018,1.5678;-2.6465,-1.1443,1.431;2.9393,1.3629,-2.625;2.6842,1.3844,-3.5554;2.0925,1.4044,-2.1245;.7099,1.2013,-1.0407;.6071,.2222,-.9892;-.3246,-1.8137,-1.2399;-.1643,1.5526,-1.3173;.5348,-1.8002,.0556; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF285/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 CONF285 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 1267.2564481198 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) -0.0427108632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.302931 0.000000 3.500438 4.277423 0.000000 2.792792 4.624799 6.289532 0.000000 3.438961 5.039767 6.878293 0.965138 0.000000 4.065865 3.136851 3.248413 6.187608 6.939952 0.000000 3.892839 3.360703 2.327363 6.327694 7.046067 0.982898 0.000000 2.913169 4.013477 6.285771 0.990468 1.563630 5.721804 5.988465 0.000000 3.991317 3.710612 3.528048 6.000218 6.834302 0.980529 1.558829 5.579200 0.000000 2.767570 0.965148 4.106227 4.122003 4.691107 2.697207 3.037364 3.501782 3.053505 0.000000 3.099030 1.565134 3.631041 4.848841 5.506403 1.708301 2.141789 4.283914 2.154430 0.992578 0.000000 4.157630 4.271089 0.986820 6.901089 7.519904 2.773359 1.791719 6.775525 3.199142 4.153727 3.503790 0.000000 4.839067 5.177029 1.549359 7.598801 8.260175 3.243722 2.301823 7.513993 3.504910 4.988981 4.265997 0.965009 0.000000 4.309592 5.016619 4.538575 5.900803 6.837619 2.790692 3.186562 5.599825 1.813010 4.159307 3.512819 4.457808 4.551756 0.000000 3.617254 4.958323 4.109783 5.301444 6.237189 3.096507 3.264680 5.146037 2.210844 4.084140 3.566551 4.239033 4.360533 0.990148 0.000000 5.077546 5.833137 4.808469 6.779953 7.721095 3.267438 3.546127 6.529500 2.322405 5.021520 4.294367 4.651982 4.544347 0.965665 1.557954 0.000000 4.561555 6.469997 7.731410 2.807180 3.437994 7.051795 7.383906 2.971012 6.503240 5.685609 6.123911 8.252420 8.740834 5.638854 5.137875 6.387271 0.000000 3.865715 5.844918 7.207114 1.844323 2.477450 6.747471 7.011386 2.146735 6.307585 5.132646 5.671057 7.775510 8.333351 5.683882 5.117381 6.492056 0.978568 0.000000 4.647183 6.092918 7.700747 3.070239 3.765355 6.614297 7.062236 2.908332 6.064926 5.283801 5.691694 8.116880 8.621295 5.231286 4.885696 6.016474 0.979360 1.541961 0.000000 2.795031 4.771607 1.769587 5.424682 5.917558 4.508566 3.755430 5.684411 4.592209 4.535044 4.393573 2.756054 3.164647 5.159316 4.438800 5.530630 7.013614 6.404451 7.197225 0.000000 1.827438 4.130783 2.201651 4.461701 4.974263 4.245951 3.658807 4.706679 4.289988 3.821741 3.826809 3.110785 3.677289 4.801839 4.056412 5.321396 6.141335 5.494063 6.312260 0.978109 0.000000 3.132275 5.453709 2.199676 5.657793 6.226610 4.777106 4.050834 5.985244 4.674299 5.078561 4.859649 3.124274 3.282050 4.926120 4.127832 5.184854 6.893279 6.383245 7.126157 0.979554 1.542300 0.000000 5.035401 5.532425 7.626517 4.080313 4.822402 5.791221 6.451095 3.495158 5.259227 4.708124 4.978455 7.824058 8.330002 4.552041 4.559354 5.360200 2.807233 3.149072 1.841245 7.545910 6.693932 7.552114 0.000000 5.968919 6.182886 8.496538 4.878973 5.539100 6.449910 7.181656 4.249118 5.932149 5.409525 5.671014 8.638772 9.138761 5.224644 5.349432 5.979624 3.458481 3.894360 2.487489 8.484581 7.635236 8.498825 0.964961 0.000000 5.016901 5.690760 7.293268 4.527598 5.368546 5.408593 6.063982 4.036959 4.749712 4.792683 4.874304 7.453602 7.863514 3.792588 3.857255 4.526309 3.097539 3.529338 2.242963 7.300830 6.521535 7.209722 0.988696 1.563981 0.000000 4.504336 6.897089 6.712693 4.393464 5.249291 6.289156 6.481891 4.630344 5.503189 5.981992 6.007446 7.202293 7.412261 4.133180 3.496229 4.576330 2.718178 3.149500 2.955905 6.122940 5.501851 5.666307 3.843697 4.595116 3.343959 0.000000 4.369586 6.692579 7.022299 3.683600 4.492034 6.530880 6.771833 3.934859 5.826284 5.808304 5.991376 7.542017 7.863711 4.637886 4.031557 5.220632 1.738323 2.232752 2.106190 6.346830 5.614998 6.011708 3.345376 4.099931 3.087910 0.989498 0.000000 5.251657 7.813614 7.357795 5.052703 5.837336 7.147888 7.286651 5.401416 6.341788 6.910003 6.929386 7.889700 8.032159 4.896319 4.242177 5.215442 3.213081 3.715431 3.607815 6.655552 6.102259 6.104396 4.648898 5.325716 4.160392 0.964843 1.567878 0.000000 5.294606 6.348422 6.930082 5.497554 6.427727 5.186916 5.749034 5.194717 4.318293 5.393124 5.183699 7.049403 7.253208 2.826645 2.946006 3.286230 3.968736 4.463509 3.408639 7.040930 6.428867 6.751294 2.726555 3.197099 1.746399 2.814112 3.106063 3.522371 0.000000 4.877751 5.787456 6.119130 5.560758 6.514460 4.296688 4.845980 5.232054 3.393615 4.840588 4.489991 6.169967 6.345066 1.860208 2.120134 2.360460 4.494849 4.817908 3.966047 6.396833 5.850609 6.126290 3.202615 3.765303 2.271479 3.158444 3.559188 3.927958 0.978505 0.000000 4.974719 6.537531 6.804709 5.094563 6.023636 5.517981 5.946005 4.963215 4.646431 5.573581 5.435892 7.053032 7.245775 3.099772 2.901103 3.544481 3.415551 3.938719 3.073231 6.687254 6.072567 6.322419 2.968115 3.576011 2.115730 1.852193 2.257197 2.547526 0.978336 1.542134 0.000000 3.639308 3.339513 6.453967 2.719416 3.225645 5.020221 5.534835 1.741037 4.939288 2.802085 3.546614 6.700878 7.455563 5.148377 5.003030 6.112288 3.759641 3.280715 3.218471 6.326464 5.396033 6.680008 2.793174 3.378909 3.409793 5.204776 4.623545 6.097403 4.781404 4.751135 4.889312 0.000000 3.150860 2.433030 5.617223 3.071684 3.647442 4.109270 4.610752 2.187396 4.124067 1.833633 2.580902 5.800486 6.573122 4.589694 4.481455 5.549894 4.335856 3.830167 3.824541 5.662947 4.779227 6.069322 3.261007 3.912978 3.649543 5.318839 4.891534 6.250959 4.761252 4.531085 4.920076 0.977651 0.000000 3.973292 3.975145 6.728642 3.047547 3.697239 5.066611 5.662614 2.180236 4.812528 3.279186 3.821978 6.947628 7.616648 4.718400 4.635568 5.660341 3.266293 3.031799 2.547191 6.642248 5.730962 6.869008 1.821180 2.441170 2.463200 4.616745 4.053951 5.512472 3.941934 4.027231 4.105719 0.979016 1.562051 0.000000 4.142917 6.746959 3.584244 6.281740 6.966988 5.499270 4.911885 6.674891 5.082035 6.172147 5.854126 4.289233 4.120941 4.697364 3.833873 4.718593 6.774317 6.493564 7.066446 2.820087 3.118408 1.850801 7.589661 8.511182 7.074293 4.920787 5.510032 5.139393 6.247555 5.700563 5.695102 7.389822 6.890917 7.344336 0.000000 4.496996 7.366961 4.370590 6.342643 6.962593 6.368622 5.801999 6.862454 5.939874 6.793942 6.578662 5.149285 5.019984 5.448584 4.533834 5.499972 6.772903 6.492380 7.190036 3.300283 3.545142 2.360873 7.928511 8.856292 7.455760 4.961032 5.513208 5.030796 6.674841 6.241577 6.011627 7.767568 7.360029 7.724985 0.964986 0.000000 3.549024 6.209618 3.620065 5.559694 6.315754 4.988359 4.545456 5.902264 4.471460 5.541690 5.249737 4.283065 4.238307 3.913375 2.990451 4.038794 5.880419 5.645620 6.127004 2.944883 2.943648 2.109623 6.619342 7.536124 6.094608 4.008129 4.597531 4.317575 5.291686 4.774789 4.732409 6.561051 6.103893 6.449464 0.984590 1.548565 0.000000 2.755584 5.223553 3.982513 4.399722 5.284423 4.176680 4.068966 4.561986 3.520806 4.398481 4.180483 4.493715 4.685927 2.713047 1.727903 3.171085 4.447987 4.285178 4.527260 3.587070 3.122453 3.137193 4.861758 5.775208 4.340574 2.763955 3.253238 3.397856 3.694085 3.220137 3.189127 5.017767 4.631228 4.783027 2.739740 3.202296 1.768368 0.000000 1.771474 4.441780 3.624493 3.638846 4.489992 3.940663 3.812286 3.796465 3.467705 3.664470 3.602379 4.213568 4.596663 3.105204 2.206763 3.741220 4.244372 3.879825 4.330113 3.092146 2.423766 2.885301 4.705093 5.655602 4.363207 3.190846 3.403978 3.908358 4.099847 3.643335 3.660580 4.349343 3.927046 4.279089 3.068643 3.500093 2.211981 0.985785 0.000000 0.978750 3.686448 4.467254 1.842052 2.480095 4.846805 4.783980 2.125380 4.727066 3.162590 3.696815 5.131175 5.817231 4.867494 4.173948 5.685769 3.885127 3.082911 4.060978 3.610473 2.638317 3.900447 4.697118 5.617852 4.829045 4.322855 3.986858 5.044843 5.341959 5.095659 4.957367 3.234887 2.999132 3.601810 4.760528 4.964093 4.120774 3.193737 2.252965 0.000000 3.207943 5.752882 4.946906 4.183604 5.087224 4.902836 4.920602 4.399663 4.180639 4.877379 4.769813 5.461269 5.660947 3.082313 2.188999 3.553865 3.697868 3.686629 3.843465 4.427922 3.883995 3.963522 4.385267 5.279321 3.856774 1.787395 2.330923 2.439270 3.215831 2.994124 2.519666 4.946064 4.743436 4.581280 3.373261 3.626509 2.401400 0.981992 1.572483 3.371012 0.000000 0.982830 2.352910 3.475607 3.056979 3.695348 3.407792 3.371066 2.850575 3.468866 1.786549 2.199541 3.934889 4.710701 4.087676 3.592820 4.921283 4.841469 4.176229 4.734013 3.240054 2.349291 3.702996 4.778721 5.659932 4.801130 4.943184 4.785310 5.781694 5.210343 4.728433 5.070557 3.111129 2.433114 3.527383 4.793008 5.272684 4.177164 3.200250 2.277514 1.554724 3.689879 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:.7454,-.6565,-1.589;1.045,-3.5901,-.1012;3.9895,-.493,-.2845;-1.837,-.9777,-2.6028;-2.0559,-1.4228,-3.4307;2.1178,-1.6404,2.1096;2.8937,-1.3455,1.5834;-1.9789,-1.6453,-1.8849;1.6141,-.8217,2.3032;.6097,-2.7773,.184;1.1586,-2.4165,.9281;4.2958,-.9001,.5606;4.8096,-.2111,.9994;.6071,.6719,2.5084;.6797,1.0537,1.5978;1.0649,1.2939,3.0881;-3.5698,.7894,-1.2779;-3.0053,.24,-1.8586;-3.6733,.2474,-.4689;3.3988,.1951,-1.8041;2.4764,-.1282,-1.8416;3.3075,1.1453,-1.5843;-3.5061,-.6865,1.1092;-4.2773,-.9572,1.622;-3.0237,-.0228,1.6609;-1.9539,2.6209,-.085;-2.5569,2.0285,-.5994;-2.1734,3.526,-.3371;-2.1467,1.2988,2.3917;-1.2173,1.0335,2.5443;-2.1011,1.8804,1.6063;-2.1194,-2.5707,-.4169;-1.1965,-2.6437,-.1029;-2.5627,-1.947,.1939;2.8792,2.8425,-.9831;2.6589,3.4105,-1.7315;2.0142,2.5196,-.6413;.6203,1.6157,-.0351;.6191,.8036,-.5939;-.0831,-.7104,-2.1073;-.2749,2.0093,-.1249;.7201,-1.4366,-.9916; 0.3785633 0.2355731 0.2226640 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= 1.58D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74387558058 -1070.74387558 1 1.067093161740e+03 -5.065420747408e+03 1.660355343666e+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. PT9316.700S Tue Nov 5 10:37:16 2024 -19.12851 -19.12822 -19.12789 -19.12782 -19.12651 -19.12141 -19.12092 -19.11998 -19.11915 -19.11593 -19.11530 -19.11424 -19.11337 -19.11162 -1.02975 -1.02277 -1.02236 -1.01797 -1.01486 -1.01448 -1.01161 -1.00608 -1.00190 -1.00084 -0.99746 -0.99314 -0.99045 -0.98933 -0.54384 -0.54260 -0.53860 -0.53722 -0.53611 -0.53503 -0.53265 -0.53061 -0.52772 -0.52583 -0.52440 -0.52110 -0.51995 -0.51743 -0.44289 -0.44184 -0.42495 -0.41822 -0.41142 -0.40913 -0.40458 -0.40098 -0.39859 -0.39080 -0.38651 -0.37970 -0.37762 -0.36428 -0.32975 -0.32900 -0.32761 -0.32575 -0.32501 -0.32425 -0.32108 -0.32052 -0.31902 -0.31813 -0.31724 -0.31601 -0.31552 -0.31390 -0.00140 0.02657 0.03556 0.04075 0.05758 0.06198 0.06381 0.08264 0.09173 0.09784 0.09969 0.10425 0.11110 0.11559 0.11729 0.12198 0.12912 0.13157 0.13896 0.14312 0.14556 0.14702 0.15363 0.16262 0.16450 0.17094 0.17448 0.17868 0.18137 0.18686 0.19167 0.19489 0.19712 0.20773 0.21182 0.21454 0.21965 0.22092 0.22425 0.22784 0.23042 0.23506 0.23651 0.24182 0.24815 0.25367 0.25758 0.26050 0.26246 0.26684 0.26889 0.27607 0.27949 0.28207 0.28274 0.28561 0.28729 0.29011 0.29247 0.29806 0.30101 0.30377 0.30639 0.31084 0.31418 0.31818 0.32625 0.34762 0.35258 0.35791 0.36874 0.38086 0.38875 0.41340 0.42636 0.43973 0.45068 0.45863 0.46717 0.47928 0.48724 0.49430 0.50330 0.50756 0.51641 0.52831 0.53607 0.54550 0.54937 0.55598 0.56456 0.57307 0.58357 0.58861 0.59367 0.59816 0.60370 0.60734 0.61786 0.62472 0.63033 0.63642 0.65040 0.65114 0.66639 0.66936 0.68179 0.68692 0.68983 0.70322 0.70539 0.73095 0.95016 0.95169 0.95707 0.96590 0.97015 0.97431 0.98764 0.99405 0.99768 1.00258 1.01014 1.01245 1.02558 1.03171 1.03516 1.03871 1.04087 1.04947 1.05408 1.05759 1.06594 1.07182 1.07460 1.07846 1.08470 1.09045 1.09268 1.10329 1.10495 1.11345 1.11442 1.12290 1.12940 1.13241 1.14195 1.14552 1.15600 1.16256 1.17491 1.17635 1.20202 1.21702 1.22929 1.24460 1.25633 1.27106 1.27736 1.27952 1.29062 1.29454 1.30396 1.30831 1.31661 1.32291 1.33176 1.33570 1.34134 1.34315 1.35608 1.35774 1.37989 1.38443 1.38859 1.39322 1.39910 1.40409 1.41702 1.42185 1.42429 1.43058 1.44612 1.45169 1.46715 1.47041 1.47762 1.48916 1.49824 1.51010 1.52118 1.52808 1.53867 1.57194 1.57377 1.57796 1.58666 1.60656 1.61108 1.61256 1.63554 1.63823 1.64524 1.65668 1.65896 1.67513 1.68169 1.70126 1.70385 1.70868 1.72079 1.73479 1.74411 1.75041 1.75951 1.77971 1.79499 1.79734 1.80890 1.81759 1.82006 1.83216 1.86705 1.88039 2.02831 2.03709 2.03947 2.04324 2.04474 2.05060 2.05556 2.19768 2.20713 2.22206 2.24789 2.26626 2.29148 2.30143 2.30884 2.32235 2.33364 2.34371 2.35915 2.37766 2.38212 2.41415 2.41694 2.43507 2.45674 2.47072 2.48911 2.52170 2.54918 2.57055 2.57717 2.57990 2.59454 2.61417 2.62224 2.68884 2.69480 2.70069 2.71646 2.72030 2.72652 2.73239 2.74260 2.75894 2.76799 2.77899 2.78350 2.78575 2.79429 2.81018 2.81532 2.84099 2.85317 2.86422 2.88828 2.91606 3.06609 3.06899 3.07247 3.07829 3.08528 3.08910 3.09479 3.10022 3.10130 3.10529 3.10765 3.11313 3.11904 3.12615 3.12794 3.13830 3.14653 3.14772 3.15831 3.16088 3.16566 3.16819 3.17598 3.18145 3.18657 3.19546 3.19946 3.22041 3.29124 3.30072 3.30958 3.31091 3.31703 3.32039 3.32904 3.33700 3.34511 3.35321 3.35616 3.36774 3.36911 3.38250 3.68753 3.69316 3.69973 3.70661 3.71188 3.72320 3.73484 3.74072 3.74963 3.75443 3.76134 3.77012 3.77889 3.79110 3.90688 3.91469 3.91777 3.92033 3.92907 3.93100 3.93308 3.93583 3.94396 3.95224 3.95465 3.96061 3.98203 3.99139 5.00466 5.00891 5.01479 5.02073 5.02795 5.02841 5.03639 5.04201 5.04925 5.05948 5.08059 5.09600 5.13281 5.17182 5.36809 5.38489 5.39203 5.40957 5.41872 5.44045 5.44431 5.45490 5.46648 5.48041 5.49384 5.50609 5.51219 5.57900 5.65673 5.65954 5.66801 5.67116 5.67942 5.68525 5.68946 5.69858 5.71854 5.72973 5.74950 5.75076 5.76340 5.79727 49.88181 49.88413 49.90063 49.90620 49.91280 49.91306 49.91911 49.92907 49.93123 49.94471 49.95302 49.95480 49.95871 49.98219 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 -0.822747 0.332257 0.420039 -0.753789 0.343070 -0.806709 0.417413 0.405242 0.403883 -0.799653 0.436400 -0.749774 0.314221 -0.779309 0.434358 0.331837 -0.742839 0.384319 0.372261 -0.766172 0.384432 0.385350 -0.783882 0.346019 0.422691 -0.785766 0.414925 0.351118 -0.755567 0.393305 0.371550 -0.788177 0.403652 0.414025 -0.750777 0.318522 0.413946 -0.836191 0.428854 0.405083 0.449405 0.423175 -0.00000 -3.9057 3.9333 -1.4689 5.7343 -118.6851 -85.3558 -95.3522 7.3356 7.1831 5.5075 -18.8874 14.4419 4.4455 7.3356 7.1831 5.5075 -83.0745 54.5174 -44.3580 -10.5226 12.1284 70.3229 -20.4246 10.7523 -49.4704 18.3272 -3855.8135 -1447.7787 -1377.4734 253.7733 -0.2629 -215.6184 -51.5583 169.3159 103.5325 -1003.6993 -899.3492 -483.8810 4.5549 -48.2300 206.5959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7438756 RMSD=1.647e-09 Dipole=-1.4880169,1.0374318,-1.3414019 Quadrupole=-12.0979511,10.0839087,2.0140424,10.0193587,1.2197175,-2.9671766 PG=C01 [X(H28O14)] 0 0.5506975706 -1.5457740844 -0.8935614059 0 0.8115147623 -3.0012666527 2.0598893125 0 3.9072461202 -0.9714346599 -0.0831412525 0 -2.130344608 -2.1392690015 -1.4029399278 0 -2.452711715 -2.9672639477 -1.7797613749 0 2.2034466495 -0.2394354679 2.5839609443 0 2.9428072282 -0.4048283995 1.9577984199 0 -2.2439699431 -2.2198018889 -0.4223124156 0 1.7705355013 0.5777871868 2.2581191746 0 0.4548475303 -2.1406511584 1.807619168 0 1.0922215052 -1.4645577099 2.1567083566 0 4.2666348261 -0.816366814 0.8227330439 0 4.8601357707 -0.060945352 0.7314281641 0 0.8793491455 1.9889038251 1.5499238305 0 0.8888006537 1.7344932432 0.5930647663 0 1.4264121817 2.7821440123 1.613173418 0 -3.6208049934 0.2392120695 -1.3627847444 0 -3.1476871738 -0.6046412774 -1.509980494 0 -3.6802064103 0.3089174748 -0.3877160736 0 3.2186094274 -1.2807376442 -1.6836258811 0 2.2789732398 -1.4621223577 -1.4814338976 0 3.2059307424 -0.3870308615 -2.0844420076 0 -3.4217334898 0.5035990073 1.4248711025 0 -4.1561757151 0.6796233701 2.0255044251 0 -2.8504205338 1.310383482 1.4396874657 0 -1.7921751587 2.2369901664 -1.5940530864 0 -2.4755747741 1.5218017196 -1.6180861158 0 -1.9794688063 2.8241688713 -2.3363896282 0 -1.8303088918 2.7040273912 1.1807706329 0 -0.9083571838 2.4884603534 1.4277666029 0 -1.8238857831 2.6859587533 0.2026221481 0 -2.3012324962 -2.0523816127 1.3097098057 0 -1.3588948108 -2.0179942843 1.5678171305 0 -2.6465388624 -1.1443488074 1.4310003456 0 2.9393473105 1.3628907435 -2.6249710262 0 2.6842212341 1.3843815857 -3.5553728986 0 2.0924747971 1.4043722278 -2.1244680245 0 0.7099371853 1.2012649167 -1.0407418064 0 0.6070562014 0.222220246 -0.989166393 0 -0.3246376804 -1.8136881089 -1.2399161747 0 -0.1643449768 1.5526210576 -1.3173075335 0 0.5347526492 -1.80021602 0.0556273641 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:.5507,-1.5458,-.8936;.8115,-3.0013,2.0599;3.9072,-.9714,-.0831;-2.1303,-2.1393,-1.4029;-2.4527,-2.9673,-1.7798;2.2034,-.2394,2.584;2.9428,-.4048,1.9578;-2.244,-2.2198,-.4223;1.7705,.5778,2.2581;.4548,-2.1407,1.8076;1.0922,-1.4646,2.1567;4.2666,-.8164,.8227;4.8601,-.0609,.7314;.8793,1.9889,1.5499;.8888,1.7345,.5931;1.4264,2.7821,1.6132;-3.6208,.2392,-1.3628;-3.1477,-.6046,-1.51;-3.6802,.3089,-.3877;3.2186,-1.2807,-1.6836;2.279,-1.4621,-1.4814;3.2059,-.387,-2.0844;-3.4217,.5036,1.4249;-4.1562,.6796,2.0255;-2.8504,1.3104,1.4397;-1.7922,2.237,-1.5941;-2.4756,1.5218,-1.6181;-1.9795,2.8242,-2.3364;-1.8303,2.704,1.1808;-.9084,2.4885,1.4278;-1.8239,2.686,.2026;-2.3012,-2.0524,1.3097;-1.3589,-2.018,1.5678;-2.6465,-1.1443,1.431;2.9393,1.3629,-2.625;2.6842,1.3844,-3.5554;2.0925,1.4044,-2.1245;.7099,1.2013,-1.0407;.6071,.2222,-.9892;-.3246,-1.8137,-1.2399;-.1643,1.5526,-1.3173;.5348,-1.8002,.0556; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF285/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 CONF285 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 1267.2564481198 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) -0.0427108632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.302931 0.000000 3.500438 4.277423 0.000000 2.792792 4.624799 6.289532 0.000000 3.438961 5.039767 6.878293 0.965138 0.000000 4.065865 3.136851 3.248413 6.187608 6.939952 0.000000 3.892839 3.360703 2.327363 6.327694 7.046067 0.982898 0.000000 2.913169 4.013477 6.285771 0.990468 1.563630 5.721804 5.988465 0.000000 3.991317 3.710612 3.528048 6.000218 6.834302 0.980529 1.558829 5.579200 0.000000 2.767570 0.965148 4.106227 4.122003 4.691107 2.697207 3.037364 3.501782 3.053505 0.000000 3.099030 1.565134 3.631041 4.848841 5.506403 1.708301 2.141789 4.283914 2.154430 0.992578 0.000000 4.157630 4.271089 0.986820 6.901089 7.519904 2.773359 1.791719 6.775525 3.199142 4.153727 3.503790 0.000000 4.839067 5.177029 1.549359 7.598801 8.260175 3.243722 2.301823 7.513993 3.504910 4.988981 4.265997 0.965009 0.000000 4.309592 5.016619 4.538575 5.900803 6.837619 2.790692 3.186562 5.599825 1.813010 4.159307 3.512819 4.457808 4.551756 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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:.7454,-.6565,-1.589;1.045,-3.5901,-.1012;3.9895,-.493,-.2845;-1.837,-.9777,-2.6028;-2.0559,-1.4228,-3.4307;2.1178,-1.6404,2.1096;2.8937,-1.3455,1.5834;-1.9789,-1.6453,-1.8849;1.6141,-.8217,2.3032;.6097,-2.7773,.184;1.1586,-2.4165,.9281;4.2958,-.9001,.5606;4.8096,-.2111,.9994;.6071,.6719,2.5084;.6797,1.0537,1.5978;1.0649,1.2939,3.0881;-3.5698,.7894,-1.2779;-3.0053,.24,-1.8586;-3.6733,.2474,-.4689;3.3988,.1951,-1.8041;2.4764,-.1282,-1.8416;3.3075,1.1453,-1.5843;-3.5061,-.6865,1.1092;-4.2773,-.9572,1.622;-3.0237,-.0228,1.6609;-1.9539,2.6209,-.085;-2.5569,2.0285,-.5994;-2.1734,3.526,-.3371;-2.1467,1.2988,2.3917;-1.2173,1.0335,2.5443;-2.1011,1.8804,1.6063;-2.1194,-2.5707,-.4169;-1.1965,-2.6437,-.1029;-2.5627,-1.947,.1939;2.8792,2.8425,-.9831;2.6589,3.4105,-1.7315;2.0142,2.5196,-.6413;.6203,1.6157,-.0351;.6191,.8036,-.5939;-.0831,-.7104,-2.1073;-.2749,2.0093,-.1249;.7201,-1.4366,-.9916; 0.3785633 0.2355731 0.2226640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.46D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 869 869 869 869 869 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75475150945 -1070.78094241310 -0.026190903642 -1070.78104727269 -0.000104859591 -1070.78106667936 -0.000019406668 -1070.78107701854 -0.000010339180 -1070.78107709861 -0.000000080073 -1070.78107711687 -0.000000018263 -1070.78107711723 -0.000000000361 -1070.78107712 8 1.066996027900e+03 -5.065736586857e+03 1.660731115418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.22716 0.23073 0.23398 0.23713 0.24490 0.24982 0.25337 0.25600 0.25744 0.26141 0.26709 0.27238 0.27542 0.27603 0.27821 0.28302 0.28349 0.28637 0.28932 0.29162 0.29385 0.29889 0.29980 0.30623 0.30733 0.31205 0.31491 0.33372 0.34135 0.34963 0.35355 0.36594 0.37496 0.38793 0.41389 0.41862 0.43637 0.43879 0.45340 0.45618 0.46659 0.47098 0.47650 0.48031 0.48409 0.49620 0.51038 0.51128 0.51542 0.51940 0.52245 0.53279 0.53435 0.53851 0.54664 0.55182 0.55728 0.56575 0.56903 0.57173 0.57711 0.58464 0.58895 0.59258 0.59687 0.59951 0.60751 0.61366 0.61453 0.63166 0.63309 0.64204 0.64578 0.65033 0.65710 0.67871 0.68278 0.68816 0.69177 0.69521 0.70301 0.71375 0.71722 0.71845 0.72800 0.73568 0.74368 0.75198 0.76065 0.76185 0.76804 0.77546 0.78164 0.78592 0.78785 0.79738 0.80541 0.82278 0.82701 0.83213 0.83895 0.84145 0.84936 0.85474 0.85980 0.86635 0.87310 0.87454 0.87683 0.88023 0.88362 0.88830 0.89853 0.90509 0.91258 0.91282 0.92092 0.92274 0.92790 0.93288 0.93424 0.94424 0.95243 0.95382 0.96056 0.96175 0.96511 0.97035 0.97682 0.98476 0.98633 0.99407 1.00001 1.00226 1.01334 1.01446 1.02307 1.02765 1.03095 1.03482 1.03881 1.04609 1.04957 1.05059 1.05250 1.05638 1.05928 1.06293 1.06771 1.07229 1.07366 1.07803 1.08313 1.09091 1.09367 1.10727 1.11539 1.11734 1.12201 1.12710 1.13082 1.13379 1.14063 1.14623 1.15238 1.15531 1.16054 1.16671 1.17548 1.18076 1.19128 1.19587 1.20684 1.20838 1.21396 1.21736 1.22256 1.23115 1.23426 1.23969 1.24886 1.26132 1.26284 1.26704 1.27749 1.28624 1.29416 1.30502 1.31507 1.31779 1.32734 1.34388 1.34535 1.35506 1.36382 1.36652 1.37385 1.38377 1.38957 1.39120 1.39917 1.41046 1.41467 1.42426 1.43136 1.43610 1.45136 1.45798 1.45865 1.47068 1.47791 1.48098 1.49707 1.51094 1.51100 1.52558 1.53614 1.53783 1.54731 1.55876 1.56342 1.56646 1.57427 1.58486 1.58845 1.59668 1.60440 1.60788 1.61753 1.62411 1.63678 1.64745 1.65862 1.66299 1.67281 1.69046 1.70942 1.71735 1.72400 1.73774 1.75284 1.76224 1.77065 1.78915 1.80364 1.82083 1.82165 1.85194 1.86812 1.88502 1.88887 1.91076 1.91484 1.96412 1.98831 2.00563 2.02313 2.02837 2.06454 2.07992 2.08545 2.10728 2.13228 2.16719 2.17854 2.18372 2.19265 2.20830 2.22519 2.24819 2.26935 2.27785 2.28363 2.29894 2.31159 2.33044 2.34006 2.34270 2.36408 2.38457 2.39602 2.41651 2.71385 2.72693 2.73754 2.73923 2.74263 2.75121 2.76609 2.77065 2.77479 2.78470 2.78868 2.81911 2.83252 2.84035 2.84310 2.85766 2.86401 2.87524 2.88327 2.89020 2.90746 2.92124 2.93647 2.95352 2.96135 3.01074 3.05058 3.07282 3.09614 3.11213 3.12848 3.14076 3.16221 3.17588 3.18495 3.19199 3.19811 3.20961 3.22082 3.23705 3.23876 3.24636 3.25560 3.25648 3.26238 3.27878 3.29037 3.29556 3.30250 3.31400 3.32665 3.33603 3.34347 3.34411 3.35559 3.35712 3.36760 3.38290 3.38876 3.39740 3.40314 3.40859 3.41290 3.42657 3.43128 3.43941 3.44819 3.44910 3.45195 3.46606 3.46740 3.46976 3.47545 3.47728 3.49517 3.49795 3.50580 3.51181 3.51440 3.51884 3.53513 3.54121 3.54599 3.55895 3.56142 3.56838 3.57050 3.58608 3.59204 3.60197 3.60842 3.62057 3.63071 3.63958 3.64709 3.65958 3.67029 3.69963 3.77051 3.80049 3.82012 3.83382 3.85585 3.86287 3.87857 3.92163 3.95137 3.96151 3.96775 3.97313 3.98372 4.01748 4.02186 4.02305 4.02483 4.02995 4.04486 4.06508 4.08045 4.11438 4.12761 4.13472 4.15182 4.15653 4.16289 4.16871 4.18203 4.19628 4.19878 4.20862 4.21353 4.22200 4.22765 4.23278 4.26105 4.26566 4.28475 4.28975 4.29778 4.31200 4.32973 4.33371 4.33445 4.34846 4.35570 4.36239 4.37138 4.37468 4.38661 4.40078 4.41303 4.42322 4.44845 4.45805 4.63919 4.64565 4.65033 4.65416 4.65587 4.66359 4.68047 4.71536 4.74423 4.76091 4.76894 4.77508 4.79728 4.80186 4.85503 4.86047 4.87177 4.87962 4.88254 4.88704 4.89364 4.89722 4.90287 4.91625 4.92510 4.94144 4.95156 4.96450 5.02121 5.03371 5.04718 5.05030 5.05329 5.05537 5.05908 5.09171 5.09580 5.14978 5.15775 5.16547 5.17581 5.18419 5.18506 5.19282 5.20372 5.21272 5.21465 5.22439 5.23126 5.24795 5.25535 5.26038 5.27402 5.27732 5.28064 5.29686 5.29967 5.30146 5.30774 5.30851 5.31415 5.32011 5.33053 5.33715 5.34305 5.35238 5.35669 5.36561 5.37577 5.38222 5.39162 5.39427 5.39902 5.40819 5.41078 5.41219 5.41592 5.42068 5.43163 5.43671 5.44119 5.44710 5.45369 5.46152 5.46619 5.47147 5.47324 5.47408 5.49576 5.49903 5.50492 5.53609 5.54933 5.56066 5.56996 5.57385 5.57603 5.57843 5.58255 5.58729 5.58974 5.59095 5.59301 5.59655 5.60341 5.60745 5.61018 5.61867 5.62153 5.62778 5.63348 5.63950 5.64932 5.66795 5.67434 5.68166 5.70060 5.70626 5.71621 5.73214 5.73777 5.74492 5.74891 5.76112 5.77010 5.78334 5.81232 5.84064 5.84570 5.87385 5.89752 5.90872 5.91622 5.92662 5.93940 5.96489 5.97476 5.98315 6.00480 6.03058 6.93693 6.93789 6.94842 6.95429 6.96520 6.96877 6.97204 6.98695 6.99168 6.99971 7.00149 7.00795 7.01300 7.01870 7.02527 7.03577 7.04061 7.05573 7.06251 7.07772 7.08576 7.09372 7.09912 7.10682 7.12930 7.15136 7.16058 7.20368 14.35400 14.36407 14.37667 14.37984 14.38145 14.38307 14.38900 14.39239 14.39628 14.39647 14.40036 14.40355 14.40424 14.40872 14.41085 14.41214 14.41468 14.41619 14.42209 14.42519 14.43016 14.43219 14.44084 14.44306 14.44796 14.45237 14.45671 14.46930 14.47220 14.47332 14.47414 14.48176 14.48461 14.49427 14.49893 14.49995 14.51750 14.52205 14.52664 14.53508 14.54972 14.57747 14.66323 14.67461 14.68102 14.68282 14.68336 14.68581 14.68896 14.69429 14.69944 14.70685 14.71043 14.71600 14.72858 14.73725 15.05445 15.05511 15.06024 15.06141 15.06326 15.06421 15.06939 15.07280 15.07321 15.07672 15.08316 15.08404 15.08669 15.10420 50.01726 50.01934 50.02050 50.02559 50.03175 50.03338 50.04829 50.05766 50.06630 50.06880 50.08186 50.09303 50.10917 50.15197 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 -0.873474 0.285153 0.495957 -0.793361 0.294775 -0.924685 0.479382 0.496666 0.458766 -0.820361 0.507911 -0.802907 0.294606 -0.872815 0.571302 0.295276 -0.852351 0.421176 0.429443 -0.830124 0.413053 0.418093 -0.802427 0.305672 0.495672 -0.792475 0.485225 0.311857 -0.841942 0.430726 0.407792 -0.891750 0.442348 0.461497 -0.819368 0.289199 0.518543 -1.008866 0.539327 0.411620 0.484860 0.481011 -0.00000 -3.8222 3.7367 -1.3953 5.5244 -116.4838 -84.4634 -94.1040 6.8932 6.9999 5.3646 -18.1334 13.8870 4.2464 6.8932 6.9999 5.3646 -80.2035 52.0305 -42.5262 -9.6756 11.9606 67.9373 -20.6135 10.1454 -48.1187 17.6720 -3805.2841 -1437.9244 -1360.9779 247.0007 -4.1707 -210.6022 -50.2977 165.1135 101.8726 -985.5539 -886.9109 -481.6133 2.4659 -44.8146 199.0373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF285 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7810771 RMSD=6.822e-09 Dipole=-1.4573309,0.990233,-1.272631 Quadrupole=-11.6134026,9.7489015,1.8645012,9.5841901,1.2965616,-2.8612254 PG=C01 [X(H28O14)] 0 0.5506975706 -1.5457740844 -0.8935614059 0 0.8115147623 -3.0012666527 2.0598893125 0 3.9072461202 -0.9714346599 -0.0831412525 0 -2.130344608 -2.1392690015 -1.4029399278 0 -2.452711715 -2.9672639477 -1.7797613749 0 2.2034466495 -0.2394354679 2.5839609443 0 2.9428072282 -0.4048283995 1.9577984199 0 -2.2439699431 -2.2198018889 -0.4223124156 0 1.7705355013 0.5777871868 2.2581191746 0 0.4548475303 -2.1406511584 1.807619168 0 1.0922215052 -1.4645577099 2.1567083566 0 4.2666348261 -0.816366814 0.8227330439 0 4.8601357707 -0.060945352 0.7314281641 0 0.8793491455 1.9889038251 1.5499238305 0 0.8888006537 1.7344932432 0.5930647663 0 1.4264121817 2.7821440123 1.613173418 0 -3.6208049934 0.2392120695 -1.3627847444 0 -3.1476871738 -0.6046412774 -1.509980494 0 -3.6802064103 0.3089174748 -0.3877160736 0 3.2186094274 -1.2807376442 -1.6836258811 0 2.2789732398 -1.4621223577 -1.4814338976 0 3.2059307424 -0.3870308615 -2.0844420076 0 -3.4217334898 0.5035990073 1.4248711025 0 -4.1561757151 0.6796233701 2.0255044251 0 -2.8504205338 1.310383482 1.4396874657 0 -1.7921751587 2.2369901664 -1.5940530864 0 -2.4755747741 1.5218017196 -1.6180861158 0 -1.9794688063 2.8241688713 -2.3363896282 0 -1.8303088918 2.7040273912 1.1807706329 0 -0.9083571838 2.4884603534 1.4277666029 0 -1.8238857831 2.6859587533 0.2026221481 0 -2.3012324962 -2.0523816127 1.3097098057 0 -1.3588948108 -2.0179942843 1.5678171305 0 -2.6465388624 -1.1443488074 1.4310003456 0 2.9393473105 1.3628907435 -2.6249710262 0 2.6842212341 1.3843815857 -3.5553728986 0 2.0924747971 1.4043722278 -2.1244680245 0 0.7099371853 1.2012649167 -1.0407418064 0 0.6070562014 0.222220246 -0.989166393 0 -0.3246376804 -1.8136881089 -1.2399161747 0 -0.1643449768 1.5526210576 -1.3173075335 0 0.5347526492 -1.80021602 0.0556273641