Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF256 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0717,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9306,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.2369,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.2771,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4076,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520738/Gau-2801085.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520738/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF256/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 CONF256 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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 12 14 14 14 14 17 17 17 17 20 20 22 23 23 24 26 26 27 29 29 32 32 35 35 35 38 38 38 18 40 42 10 20 12 23 5 8 21 12 7 9 15 20 32 23 11 13 13 15 16 31 42 18 19 34 37 21 22 38 24 25 26 27 28 29 30 31 33 34 36 37 39 39 40 41 1.6782 0.9747 0.9778 0.9759 1.8228 0.9761 1.833 0.9833 0.9807 1.7444 1.7799 0.9822 0.9782 1.6236 1.747 1.7729 1.7993 0.962 1.8859 0.9758 0.9991 0.9637 1.7847 1.8255 0.9923 0.9624 1.7576 1.8318 0.9859 0.9781 1.8026 0.9903 0.9625 1.6935 0.9861 0.9641 1.7308 0.9616 0.9805 0.9628 0.9817 0.9678 0.9768 1.7433 0.9866 1.8704 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 40 5 5 8 7 7 9 2 2 11 3 3 5 15 15 15 16 16 31 18 18 18 19 19 34 2 2 2 7 7 21 20 3 3 3 9 9 24 24 24 27 27 27 30 8 8 33 36 36 37 22 22 22 39 39 40 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 21 21 9 15 15 11 13 13 5 13 13 16 31 42 31 42 42 19 34 37 34 37 37 7 21 22 21 22 22 38 9 24 25 24 25 25 27 28 28 30 31 31 33 34 34 37 39 39 39 40 41 40 41 41 98.8426 103.8713 105.1895 105.4101 93.8517 100.959 104.2846 106.8213 109.7984 104.1801 94.6444 100.7338 96.9167 104.5992 95.3634 105.2963 99.1673 106.4723 104.862 104.2347 134.0394 106.3487 99.9327 100.6886 121.4115 124.7561 99.3925 105.2231 95.2147 134.7077 101.5699 110.0334 104.4161 162.3151 105.0741 117.3497 112.0454 106.6338 110.0587 105.4962 101.9674 102.1727 103.7543 104.1737 108.4208 104.5817 100.3746 100.0692 104.5088 103.6549 100.4417 97.0477 95.103 106.7034 121.3926 98.7771 105.8973 122.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 1 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 1 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 42 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 42 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 14 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 14 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 2 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 2 -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 -2 165.6604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1914 170.9552 181.6235 183.2354 174.5462 171.8207 179.1275 171.66 184.1539 176.4638 178.2481 178.7073 176.695 170.2394 175.2799 173.2216 181.7448 182.7767 181.3052 172.2871 184.3737 175.5156 182.1047 174.9603 178.3077 180.5257 178.1742 181.3657 178.3129 178.1963 191.2086 190.139 188.5922 168.692 180.4385 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 18 18 18 40 40 40 40 40 40 42 42 42 18 18 18 42 42 42 8 8 21 21 5 5 5 8 8 8 5 5 21 21 7 7 7 9 9 9 9 9 9 15 15 15 7 7 7 15 15 15 2 2 11 11 11 11 11 13 13 13 5 5 5 13 13 13 15 15 16 16 42 42 18 18 19 19 37 37 18 18 19 19 34 34 2 7 21 20 20 20 3 3 9 9 25 25 24 24 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 12 12 12 12 20 20 20 20 20 20 32 32 32 32 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 22 22 22 38 38 38 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 38 15 16 31 15 16 31 19 34 37 19 34 37 22 39 41 22 39 41 3 13 3 13 2 7 22 2 7 22 33 34 33 34 16 31 42 16 31 42 2 21 22 2 21 22 3 24 25 3 24 25 3 5 3 5 7 21 22 7 21 22 9 24 25 9 24 25 27 30 27 30 27 30 8 33 8 33 8 33 36 39 36 39 36 39 38 38 38 39 40 41 27 28 27 28 27 28 30 31 30 31 22 40 41 22 40 41 89.3062 -159.492 -32.2842 -14.3893 96.8125 -135.9797 -137.3095 94.7638 -5.6481 115.4828 -12.4438 -112.8558 -89.5697 7.074 120.2674 15.0295 111.6732 -135.1334 -27.0937 -131.9772 73.3877 -31.4958 32.2365 -73.8375 170.8507 138.4832 32.4092 -82.9026 74.7571 -178.8213 -22.2014 84.2202 -117.7726 134.132 -6.946 129.9217 21.8264 -119.2517 -58.1194 40.041 149.993 -173.3588 -75.1984 34.7537 10.0883 -114.5269 130.3498 122.9951 -1.6201 -116.7434 -63.6923 33.2134 -168.4246 -71.5189 168.5467 66.3903 -47.3694 68.7721 -33.3843 -147.144 -56.3514 60.6028 -175.5358 40.0056 156.9598 -79.1788 -42.5693 -153.7009 -150.9304 97.938 80.8587 -30.2729 -99.0801 2.3773 143.9412 -114.6014 2.683 104.1404 105.0807 4.5121 -136.9005 122.531 4.1225 -96.446 141.2997 -79.7461 28.5635 -46.7965 53.9664 -158.9232 -139.9958 -33.3025 -23.8197 82.8737 92.6601 -160.6465 155.3353 44.7062 49.9516 -60.6775 3.0822 -103.8204 127.9067 107.6901 0.7875 -127.4854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1284.6433520269 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= 1.60D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 63 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00142 0.00153 0.00201 0.00290 0.00327 0.00385 0.00393 0.00429 0.00430 0.00485 0.00549 0.00617 0.00630 0.00674 0.00850 0.00871 0.00944 0.00970 0.00986 0.01063 0.01145 0.01308 0.01375 0.01535 0.01692 0.01901 0.02003 0.02466 0.02722 0.02803 0.03004 0.03186 0.03243 0.03370 0.03508 0.03859 0.03986 0.04118 0.04178 0.04278 0.04360 0.04582 0.04674 0.04735 0.04835 0.04945 0.05072 0.05102 0.05271 0.05316 0.05461 0.05507 0.05587 0.05613 0.05748 0.05837 0.05851 0.05892 0.05980 0.06052 0.06123 0.06208 0.06333 0.06421 0.06495 0.06512 0.06648 0.06732 0.06829 0.06926 0.06993 0.07185 0.07287 0.07560 0.07686 0.07779 0.07813 0.08002 0.08257 0.08358 0.08588 0.08824 0.09190 0.09507 0.10135 0.10868 0.11322 0.11476 0.13249 0.15575 0.26121 0.41586 0.43252 0.44906 0.45637 0.46766 0.47188 0.47830 0.48252 0.49021 0.49321 0.49535 0.50003 0.50419 0.50681 0.50935 0.51356 0.51460 0.52391 0.52965 0.54374 0.54563 0.54692 0.54955 0.54973 0.55100 0.55226 0.55472 0.60469 -6.10195080e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 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1.72263 1.85313 1.78598 1.86676 1.70886 1.62896 2.51659 1.86225 1.61468 1.73574 2.19879 2.24423 1.66541 1.70557 1.72212 2.32846 1.71713 2.05737 1.81985 2.79807 1.71049 1.89842 2.05595 1.88077 2.05601 1.85270 1.73797 1.80197 1.79145 1.91558 1.69933 1.83364 1.93797 1.73279 1.82293 1.81084 1.77851 1.71927 1.65320 1.72957 2.19367 1.72527 1.86021 2.17969 2.86226 2.99371 2.95827 3.10359 3.34210 3.13635 3.01176 3.04168 2.91037 3.20968 3.04450 2.95659 3.06652 2.90335 2.97311 3.03268 3.07814 3.25817 3.12394 3.09394 3.10033 3.22752 3.07198 3.21149 3.11763 3.11761 3.09341 3.05459 3.12774 3.04430 3.10371 3.34735 3.31548 3.35057 2.96348 3.14855 1.90650 -2.49284 -0.64239 0.06283 1.94667 -2.48606 -2.25973 1.77998 0.11808 2.14819 -0.09528 -1.75719 -1.78260 -0.11304 1.89602 0.05444 1.72400 -2.55013 -0.34809 -2.19051 1.40842 -0.43399 0.51401 -1.20371 2.95174 2.39549 0.67777 -1.44996 1.47777 -2.92539 -0.23222 1.64780 -2.03058 2.45649 -0.28870 2.35150 0.55538 -2.18981 -1.02264 0.71944 2.64027 -2.92191 -1.17983 0.74101 0.22293 -1.73675 2.45370 2.08349 0.12380 -1.96893 -1.31230 0.38458 3.09835 -1.48795 -3.12602 1.43276 -0.63230 1.24254 -0.48186 -2.54692 -1.08604 0.84707 2.96687 0.64360 2.57671 -1.58667 -1.12864 -3.09898 -3.02072 1.29212 1.36060 -0.60974 -1.76181 0.19131 2.60172 -1.72834 -0.02809 1.92503 1.67088 -0.11688 -2.53044 1.96499 0.05122 -1.73654 2.28330 -1.64003 0.24044 -0.61046 1.13073 -2.60579 -2.70475 -0.87216 -0.89604 0.93654 1.32103 -3.12957 3.06214 1.18523 1.24352 -0.63339 0.15682 -1.57241 2.42172 1.98865 0.25942 -2.02964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000141 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.303649e-09 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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 12 14 14 14 14 17 17 17 17 20 20 22 23 23 24 26 26 27 29 29 32 32 35 35 35 38 38 38 18 40 42 10 20 12 23 5 8 21 12 7 9 15 20 32 23 11 13 13 15 16 31 42 18 19 34 37 21 22 38 24 25 26 27 28 29 30 31 33 34 36 37 39 39 40 41 1.7575 0.9787 0.9766 0.9811 1.7987 0.9801 1.8067 0.9843 0.981 1.7859 1.7956 0.9822 0.9804 1.6895 1.7908 1.8178 1.8143 0.965 1.8535 0.9795 0.9955 0.966 1.8434 1.9121 0.9883 0.9648 1.8312 1.8413 0.9849 0.9781 1.8402 0.9898 0.9652 1.7394 0.9824 0.974 1.8082 0.9652 0.9808 0.9726 0.9794 0.9752 0.9786 1.7738 0.9876 1.8366 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 40 5 5 8 7 7 9 2 2 11 3 3 5 15 15 15 16 16 31 18 18 18 19 19 34 2 2 2 7 7 21 20 3 3 3 9 9 24 24 24 27 27 27 30 8 8 33 36 36 37 22 22 22 39 39 40 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 21 21 9 15 15 11 13 13 5 13 13 16 31 42 31 42 42 19 34 37 34 37 37 7 21 22 21 22 22 38 9 24 25 24 25 25 27 28 28 30 31 31 33 34 34 37 39 39 39 40 41 40 41 41 99.5873 103.787 105.6623 107.2773 92.9156 101.3597 105.1406 102.2352 105.5684 105.1456 95.3467 109.905 96.0166 104.8943 98.7002 106.1766 102.3297 106.9578 97.9108 93.3315 144.1897 106.6994 92.5145 99.4505 125.9804 128.5859 95.4207 97.7199 98.6707 133.412 98.3846 117.8791 104.2698 160.3179 98.0029 108.7724 117.7972 107.7608 117.7999 106.1517 99.5778 103.2452 102.6427 109.7546 97.364 105.0596 111.0373 99.2815 104.4463 103.7535 101.9014 98.507 94.7208 99.0971 125.6875 98.8507 106.5822 124.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 1 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 42 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 14 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 2 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 -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 -2 163.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5271 169.4965 177.8227 191.4881 179.7 172.5612 174.2753 166.7519 183.9008 174.4369 169.4001 175.6985 166.3499 170.3473 173.7597 176.3644 186.6793 178.9885 177.2704 177.6356 184.9226 176.0113 184.0044 178.6274 178.6253 177.2396 175.0148 179.2064 174.4252 177.8292 191.7891 189.9631 191.9735 169.7951 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 18 18 18 40 40 40 40 40 40 42 42 42 18 18 18 42 42 42 8 8 21 21 5 5 5 8 8 8 5 5 21 21 7 7 7 9 9 9 9 9 9 15 15 15 7 7 7 15 15 15 2 2 11 11 11 11 11 13 13 13 5 5 5 13 13 13 15 15 16 16 42 42 18 18 19 19 37 37 18 18 19 19 34 34 2 7 21 20 20 20 3 3 9 9 25 25 24 24 28 28 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 12 12 12 12 20 20 20 20 20 20 32 32 32 32 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 22 22 22 38 38 38 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 15 16 31 15 16 31 19 34 37 19 34 37 22 39 41 22 39 41 3 13 3 13 2 7 22 2 7 22 33 34 33 34 16 31 42 16 31 42 2 21 22 2 21 22 3 24 25 3 24 25 3 5 3 5 7 21 22 7 21 22 9 24 25 9 24 25 27 30 27 30 27 30 8 33 8 33 8 33 36 39 36 39 36 39 38 38 38 39 40 41 27 28 27 28 27 28 30 31 30 31 22 40 41 22 40 109.234 -142.83 -36.8078 3.5998 111.5358 -142.442 -129.4744 101.9854 6.7655 123.0811 -5.4591 -100.6791 -102.1347 -6.4764 108.6346 3.1196 98.7779 -146.1111 -19.9425 -125.5052 80.6977 -24.865 29.4497 -68.9666 169.1228 137.2504 38.8341 -83.0765 84.6693 -167.6135 -13.305 94.4122 -116.3426 140.7466 -16.5411 134.7323 31.8214 -125.4663 -58.5952 41.2188 151.2751 -167.4145 -67.6005 42.4557 12.7746 -99.5082 140.5873 119.3758 7.0931 -112.8114 -75.1905 22.0335 177.5213 -85.2547 -179.1067 82.0921 -36.2287 71.1936 -27.6076 -145.9284 -62.2268 48.5325 169.9895 36.875 147.6343 -90.9086 -64.6671 -177.5593 -173.0755 74.0324 77.9572 -34.935 -100.9452 10.9605 149.0668 -99.0276 -1.6103 110.2954 95.7351 -6.6964 -144.9819 112.5866 2.9354 -99.4961 130.8252 -93.9673 13.7764 -34.9763 64.7868 -149.2996 -154.9703 -49.9711 -51.3397 53.6596 75.6889 -179.3119 175.4476 67.9088 71.2487 -36.2901 8.9841 -90.0933 138.7525 113.9405 14.8631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0448995967 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0333,2.8386,-1.7059;2.47,-2.4302,1.1306;-.7536,-2.6575,1.7821;-.0375,-2.0016,-1.0441;-.2374,-2.5925,-.2839;.7718,.6493,2.0791;1.285,.1308,1.4213;-.7015,-1.2815,-.9961;.015,.0718,2.3043;2.4269,-3.2831,1.603;2.6992,-3.9305,.9456;-.4044,-3.4202,1.2829;.5505,-3.4291,1.4836;-.1171,2.7882,.8496;.24,1.9804,1.3165;.2821,3.5401,1.3012;-.6165,1.3033,-3.1263;-.0358,1.9463,-2.6426;-1.0766,1.8098,-3.8031;2.0893,-.882,.2469;1.324,-1.2504,-.2537;2.5627,-.3277,-.4053;-1.3024,-1.1156,2.6074;-2.1399,-.6989,2.2824;-1.4261,-1.237,3.5542;-3.5105,.0995,1.6893;-3.2378,1.0453,1.7486;-3.4657,-.0933,.7458;-2.712,2.6935,1.7991;-3.2529,3.1336,1.137;-1.7998,2.7388,1.4425;-1.783,.1229,-.9629;-1.3987,.6205,-.2338;-1.4785,.5931,-1.7691;1.277,-.7247,-3.4146;.9508,-1.3438,-2.7461;.5763,-.0458,-3.4618;2.9232,.7364,-1.815;2.4077,.2006,-2.4635;1.7762,2.208,-1.6848;3.8123,.8047,-2.1772;.6436,2.8055,-.8097; 0.000000 6.153847 0.000000 6.750317 3.296626 0.000000 5.001208 3.346738 2.988394 0.000000 5.756131 3.059013 2.130570 0.983307 0.000000 4.380388 3.642285 3.653762 4.175681 4.136582 0.000000 4.144303 2.836758 3.472861 3.517726 3.555540 0.982247 0.000000 4.526431 3.987593 3.100751 0.980692 1.562415 3.918586 3.432893 0.000000 4.977367 3.696481 2.883142 3.938703 3.723027 0.978240 1.547881 3.638333 0.000000 7.096871 0.975915 3.246396 3.836983 3.337086 4.292933 3.604357 4.533044 4.190932 0.000000 7.458347 1.529033 3.773915 3.894785 3.453435 5.096509 4.326756 4.727858 5.006944 0.962048 0.000000 7.083255 3.043956 0.976116 2.749896 1.779907 4.310214 3.934817 3.139445 3.662373 2.852671 3.163374 0.000000 7.049137 2.192525 1.544374 2.961851 2.108290 4.127595 3.635452 3.511192 3.635466 1.885921 2.271138 0.975776 0.000000 2.802983 5.831238 5.561527 5.151168 5.500077 2.622373 3.058527 4.506721 3.084257 6.625696 7.285770 6.230117 6.285123 0.000000 3.240562 4.945742 4.765927 4.637425 4.868296 1.623627 2.126971 4.107863 2.160802 5.706885 6.412837 5.438978 5.420987 0.999063 0.000000 3.177935 6.360847 6.301989 6.026064 6.355425 3.033489 3.555821 5.430776 3.620386 7.158726 7.860026 6.994133 6.976826 0.963719 1.560412 0.000000 2.663868 6.448765 6.308697 3.948837 4.837325 5.426879 5.066680 3.350565 5.604190 7.256933 7.414003 6.465106 6.708848 4.273388 4.575003 5.041173 0.000000 1.678245 6.298439 6.425675 4.259297 5.119058 4.962787 4.642901 3.684186 5.290451 7.171948 7.409015 6.659236 6.801834 3.593188 3.968917 4.265569 0.992251 0.000000 3.147663 7.409219 7.159309 4.818543 5.698088 6.273992 5.974131 4.192363 6.443013 8.211984 8.352104 7.326100 7.618532 4.850265 5.288928 5.558200 0.962395 1.564724 0.000000 4.332599 1.822833 3.686695 2.728267 2.936186 2.727212 1.747024 3.081125 3.073347 2.778140 3.186494 3.706014 3.222638 4.324591 3.571775 4.892143 4.845118 4.567815 5.802622 0.000000 4.348973 2.149734 3.231242 1.744351 2.059149 3.058684 2.171391 2.157531 3.163057 2.965662 3.242294 3.171197 2.891917 4.427702 3.752176 5.143222 4.305698 4.216106 5.265529 0.985882 0.000000 3.749186 2.605355 4.605524 3.157706 3.603417 3.214674 2.275846 3.451670 3.740642 3.575692 3.850159 4.606231 4.151597 4.297143 3.699647 4.803528 4.491264 4.114545 5.418311 0.978089 1.552018 0.000000 6.300471 4.259090 1.832955 3.964619 3.416879 2.774225 3.107234 3.657004 1.799273 4.428827 5.167057 2.805651 3.169929 4.442350 3.691932 5.088508 6.260736 6.208266 7.050043 4.138899 3.886125 4.963505 0.000000 6.203996 5.057134 2.451149 4.145154 3.713600 3.215100 3.627608 3.627212 2.288681 5.291024 5.970538 3.378763 3.915361 4.278359 3.711483 4.979796 5.965184 5.973294 6.667618 4.697122 4.328311 5.429174 0.990261 0.000000 7.094198 4.741020 2.368678 4.863874 4.240504 3.250338 3.710796 4.607849 2.313412 4.779110 5.574854 3.311990 3.605578 5.022953 4.258412 5.551087 7.192874 7.104014 7.970844 4.839720 4.697174 5.693450 0.962542 1.554486 0.000000 6.298909 6.517494 3.900051 4.893660 4.674776 4.335012 4.803075 4.124204 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3.634904 6.558836 7.271489 4.398003 5.112024 4.006822 3.972328 4.805843 5.581782 5.695907 6.188621 5.625230 5.016938 6.209928 2.726160 1.739424 3.179479 0.000000 5.792548 6.633071 4.330325 4.743122 4.660368 4.191073 4.702461 3.906881 3.611914 6.991333 7.764578 5.098386 5.709732 3.495361 3.578936 4.176162 5.655918 5.638414 6.215515 5.838809 5.343187 6.356131 3.041443 2.135292 3.404575 0.982448 0.000000 5.305130 5.939964 3.720844 3.464208 3.478185 4.230207 4.424984 2.616553 3.661005 6.330617 6.980109 4.264918 4.946042 3.662306 3.717348 4.542054 4.640523 4.812489 5.260576 5.120670 4.430045 5.613809 3.071317 2.179592 3.737926 0.974002 1.527338 0.000000 5.425852 7.315066 5.594632 5.832661 5.897006 4.214455 4.906650 4.954124 3.966007 7.794104 8.634289 6.413293 6.840459 2.821934 3.161759 3.118170 5.939285 5.665412 6.406671 6.285430 6.007201 6.646021 4.077285 3.433823 4.338315 2.777120 1.808188 3.050417 0.000000 5.551396 8.089505 6.389597 6.336476 6.498550 5.048085 5.678652 5.402699 4.856070 8.611132 9.421425 7.163280 7.630020 3.254016 3.811303 3.457489 5.891582 5.655349 6.221422 6.947935 6.621918 7.222300 4.953822 4.231464 5.239259 3.254857 2.319683 3.421863 0.965201 0.000000 4.492173 6.671160 5.352329 5.284125 5.446163 3.545850 4.171478 4.419942 3.474039 7.236991 8.060870 6.113553 6.441781 1.843423 2.274422 2.195822 5.251462 4.875981 5.773174 5.504093 5.280792 5.787254 3.969602 3.436062 4.392761 2.996727 2.164724 3.009855 0.980756 1.544477 0.000000 3.587655 5.534917 4.418159 2.784798 3.323938 4.072395 3.977806 1.817848 3.908920 6.172082 6.723248 4.730861 5.172604 2.914370 3.192406 3.819845 2.781895 2.910802 3.489682 4.258437 3.557343 4.448823 4.120419 3.515184 4.980202 2.830498 2.979651 1.913109 3.699561 3.911725 3.179687 0.000000 3.056701 5.464502 4.584491 3.265384 3.755006 3.472132 3.500430 2.349418 3.460087 6.156805 6.792115 5.017534 5.343877 1.947762 2.330286 2.847577 3.047183 2.852359 3.752584 4.066957 3.560116 4.215566 4.008967 3.485983 4.829919 2.994465 2.859181 2.265809 3.132112 3.405103 2.435115 0.972563 0.000000 3.194494 5.918137 5.185796 3.035036 3.778591 4.732870 4.514045 2.199560 4.702484 6.627059 7.086653 5.372353 5.756798 3.342122 3.749545 4.155309 1.831191 2.118669 2.521940 4.504997 3.798666 4.501026 5.048722 4.481261 5.931079 3.751518 3.878387 2.810448 4.429736 4.499107 3.853030 0.979387 1.542832 0.000000 3.901738 4.871165 5.798928 2.843685 3.762589 5.732125 4.956779 3.117523 5.919812 5.636886 5.653714 5.449182 5.425381 5.474336 5.463585 6.180023 2.801806 3.063386 3.530904 3.675003 3.072699 3.287398 6.550577 6.422558 7.512613 6.415172 6.777585 5.515671 7.437065 7.707316 6.693339 3.947784 4.323386 3.417527 0.000000 4.120886 4.192909 4.850800 1.891695 2.792391 5.129860 4.363892 2.303814 5.200031 4.897688 4.967417 4.485554 4.509321 5.155735 5.030651 5.948353 3.107369 3.377809 3.948052 3.137547 2.369244 3.004532 5.688801 5.588151 6.645275 5.689604 6.129340 4.832669 6.941865 7.293825 6.249079 3.476633 3.915290 3.160960 0.975243 0.000000 3.388936 5.486037 6.054103 3.083344 4.063227 5.768820 5.109253 3.049378 5.957104 6.279952 6.404829 5.830832 5.916954 5.062087 5.221013 5.751729 1.841258 2.228117 2.556778 4.109032 3.477979 3.715141 6.579078 6.321752 7.542565 6.079623 6.366746 5.137956 6.933785 7.100528 6.203377 3.417974 3.805680 2.716714 0.978590 1.537052 0.000000 2.804295 4.327677 6.282796 4.114377 4.834638 4.752971 3.951581 4.260676 5.364933 5.290564 5.469488 6.152966 5.791499 4.688258 4.547049 5.062762 3.909110 3.379630 4.648425 2.780730 2.978161 1.840170 6.669309 6.780746 7.554607 7.148006 7.217554 6.399892 7.323686 7.701850 6.397589 4.802069 4.591195 4.480116 2.743985 3.043400 3.012713 0.000000 3.055745 4.400865 6.086109 3.575015 4.387400 5.084715 4.258544 3.786614 5.547822 5.317401 5.416995 5.862075 5.597781 4.946915 4.855844 5.459309 3.375246 3.078793 4.130778 2.936873 2.820009 2.158847 6.630522 6.663729 7.558808 6.909650 7.085338 6.093424 7.392031 7.732955 6.515529 4.454296 4.443220 4.037748 1.773761 2.193356 2.148818 0.987557 0.000000 0.978684 5.280488 6.450422 4.377989 5.152589 4.383357 3.886348 4.097826 5.026119 6.246008 6.644516 6.563326 6.396642 3.348026 3.546321 3.608897 3.005868 2.149348 3.659516 3.492868 3.543930 2.797859 6.373644 6.291788 7.236146 6.353917 6.221085 5.613721 6.017974 6.257823 5.067539 3.902708 3.466788 3.536840 3.382133 3.633903 3.091664 1.836598 2.215059 0.000000 3.467756 4.850986 7.108612 4.951967 5.655284 5.561884 4.746792 5.173019 6.218541 5.785898 5.854261 6.919834 6.485220 5.548003 5.410818 5.834522 4.589024 4.067914 5.227165 3.495091 3.789867 2.527586 7.562332 7.715038 8.432783 8.112089 8.178312 7.360452 8.237753 8.600943 7.298092 5.740536 5.534299 5.363153 3.273337 3.719031 3.619699 0.964855 1.565274 2.516180 0.000000 0.976581 5.595037 6.030105 4.393251 5.055073 3.705238 3.540848 3.815553 4.271844 6.491271 7.066224 6.357807 6.342218 1.912144 2.399532 2.191854 3.066075 2.204700 3.694474 3.846190 3.796895 3.494758 5.557451 5.346775 6.355665 5.248652 4.947819 4.603829 4.527131 4.735804 3.573735 3.074358 2.360046 2.937998 4.235228 4.231369 3.760236 3.221850 3.490602 1.558070 4.008169 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4455,-1.9529,-1.2639;.0724,3.4907,-.937;-2.3972,2.1482,.8443;.3621,1.1471,1.5829;-.4519,1.7002,1.5984;-1.304,.4483,-2.0413;-.5372,.9818,-1.7378;.0785,.2142,1.4753;-1.9951,.5821,-1.3589;-.5464,4.229,-.7512;.0031,4.9322,-.3842;-1.8416,2.8021,1.3178;-1.4502,3.3577,.6125;-.4186,-2.0429,-1.5921;-.7497,-1.1325,-1.8215;-.3437,-2.5207,-2.4284;2.656,-2.0948,1.4526;2.6661,-2.165,.4668;3.1322,-2.863,1.7902;.8515,1.8729,-1.0419;.7444,1.5953,-.1031;1.7521,1.5747,-1.2802;-3.198,.7751,-.0144;-3.145,-.0318,.5563;-4.1279,.8745,-.2532;-2.8898,-1.4649,1.5085;-2.9623,-2.1449,.8031;-1.9328,-1.4457,1.6886;-2.7884,-3.2347,-.6293;-2.5763,-4.1291,-.3349;-1.942,-2.869,-.9634;-.0724,-1.5851,1.2652;-.1619,-1.8207,.3258;.842,-1.8485,1.497;3.1634,.6592,1.5442;2.2461,.9807,1.6233;3.0781,-.3116,1.6329;3.366,.695,-1.1921;3.4296,.7403,-.2076;2.7646,-1.0324,-1.3572;4.2052,1.0227,-1.5376;1.4759,-1.908,-1.3711; 0.3322522 0.3066443 0.2198038 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= 483 483 483 483 483 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.53D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 487 488 MxSgAt= 42 MxSgA2= 42. 1 1.01567934e+00 -2.70042027e+00 -7.40563023e-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 0.000019793 0.001764113 -0.001433083 0.000028402 0.003789439 -0.001596305 -0.001391829 0.002648662 0.001684661 0.001900393 -0.001176275 -0.002588438 -0.000470451 -0.000281527 0.000243494 0.001281480 0.001239748 0.001906401 0.001544837 -0.001627031 -0.001407807 -0.001764789 0.001080606 -0.000475305 -0.002048260 -0.002231274 0.000736188 -0.001543904 -0.000870403 0.002894439 0.001536790 -0.002950765 -0.001565301 -0.001061585 -0.002546018 -0.001032559 0.002638946 -0.000300284 0.000742614 -0.001587068 -0.000179982 -0.002184835 -0.000005764 0.000233830 0.000034575 0.000795821 0.001867287 0.000815884 -0.000153463 -0.002020294 -0.000527825 0.000451975 0.000829927 -0.000119353 -0.001472040 0.001193040 -0.001962184 0.001087942 -0.000626120 0.002032204 -0.000416075 -0.000746401 -0.001313029 0.000660907 0.001005486 -0.000591966 0.001709799 -0.000706283 -0.001487243 -0.000469354 0.000154533 0.000206999 -0.000229986 -0.000662549 0.002904757 -0.001188767 -0.000432598 0.001090891 0.000236473 0.000988410 0.000182182 0.000116716 -0.001012963 -0.003297607 -0.000928576 -0.000828192 0.002852926 -0.002670547 0.002273565 -0.002100861 0.003307479 0.000234134 -0.001171550 -0.002552150 -0.001955640 0.000375448 0.000671517 0.002479595 0.003444645 0.001002360 0.000470206 -0.001443086 0.001924507 -0.000524692 -0.001527048 -0.001613164 -0.002690833 0.003099557 -0.002364865 0.002119191 -0.000158313 -0.000934978 0.001738105 0.001381738 -0.000217425 -0.000671163 -0.001296543 0.002809335 -0.002181063 0.000051130 0.002657332 0.000503845 -0.000713141 -0.001297764 0.000608630 0.003312648 0.003789439 0.001616255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74299359136 -1070.74299398296 -0.000000391601 -1070.74299398164 0.000000001315 -1070.74299398808 -0.000000006435 -1070.74299398815 -0.000000000071 -1070.74299399 5 1.067079828296e+03 -5.117003138117e+03 1.685769980402e+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) PT71936.800S Tue Nov 5 08:44:14 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 -0.770840 0.390020 0.389048 -0.857846 0.425797 -0.831377 0.432643 0.390338 0.402791 -0.706349 0.306732 -0.764488 0.381945 -0.789772 0.449980 0.328660 -0.786732 0.418397 0.353478 -0.827657 0.419810 0.406290 -0.787636 0.453541 0.329541 -0.731352 0.431364 0.314782 -0.734354 0.311656 0.409697 -0.705094 0.322381 0.412435 -0.697492 0.348987 0.370718 -0.770893 0.415699 0.381744 0.350863 0.412545 -0.00000 -19.13202 -19.12947 -19.12911 -19.12814 -19.12552 -19.12379 -19.12277 -19.11923 -19.11744 -19.11730 -19.11698 -19.11590 -19.11311 -19.11106 -1.03103 -1.02481 -1.02207 -1.01979 -1.01626 -1.01388 -1.01093 -1.00681 -1.00524 -1.00244 -0.99827 -0.99434 -0.99227 -0.98758 -0.54842 -0.54628 -0.54228 -0.53755 -0.53676 -0.53468 -0.53304 -0.52922 -0.52679 -0.52509 -0.52370 -0.52196 -0.51742 -0.51545 -0.44509 -0.43542 -0.43181 -0.42131 -0.41570 -0.40611 -0.40273 -0.40135 -0.39675 -0.39182 -0.38515 -0.38260 -0.37624 -0.36537 -0.33166 -0.32981 -0.32840 -0.32781 -0.32618 -0.32352 -0.32239 -0.32228 -0.32089 -0.31916 -0.31765 -0.31647 -0.31497 -0.31144 -0.00116 0.02918 0.03099 0.04622 0.05750 0.06255 0.07048 0.08280 0.08458 0.10096 0.10515 0.10622 0.11138 0.11653 0.11726 0.12551 0.12814 0.13797 0.14368 0.14654 0.14898 0.15967 0.16102 0.16500 0.16644 0.16945 0.17583 0.18017 0.18366 0.18816 0.19078 0.19644 0.19859 0.20580 0.20822 0.21343 0.21860 0.22152 0.22768 0.22933 0.23092 0.23640 0.24112 0.24397 0.25138 0.25253 0.25728 0.26032 0.26376 0.26674 0.26983 0.27215 0.27594 0.27844 0.28000 0.28562 0.28704 0.29084 0.29317 0.29709 0.29907 0.30379 0.30899 0.31365 0.31884 0.32515 0.33239 0.35321 0.36631 0.37724 0.38623 0.39812 0.42376 0.42696 0.45109 0.46315 0.47001 0.47557 0.48069 0.48165 0.49651 0.50777 0.51388 0.51682 0.52207 0.54011 0.54645 0.55555 0.56010 0.56374 0.56691 0.57710 0.58333 0.58817 0.59274 0.60113 0.60991 0.61069 0.61451 0.62470 0.62983 0.64823 0.65275 0.65374 0.66855 0.67452 0.68811 0.69144 0.69870 0.70552 0.70990 0.73440 0.94557 0.95108 0.96220 0.96604 0.96860 0.97667 0.98713 0.98870 0.99388 1.00128 1.01247 1.01492 1.02182 1.02689 1.03687 1.04012 1.04595 1.04641 1.05617 1.06359 1.06923 1.07426 1.07779 1.07991 1.08597 1.09160 1.09900 1.09964 1.10815 1.11097 1.11285 1.11811 1.12960 1.13867 1.14453 1.15196 1.15758 1.16195 1.17834 1.18501 1.19599 1.21131 1.23852 1.25395 1.26092 1.26994 1.28197 1.28942 1.29687 1.30442 1.31135 1.31519 1.32005 1.32832 1.33047 1.34878 1.35287 1.35593 1.36167 1.37170 1.37630 1.39030 1.39775 1.40381 1.41237 1.41825 1.42487 1.43796 1.43935 1.45919 1.46222 1.47703 1.48434 1.49164 1.50287 1.51119 1.51410 1.51860 1.53116 1.54216 1.54501 1.55541 1.56326 1.57611 1.58689 1.60035 1.61044 1.61432 1.62277 1.63793 1.64260 1.65845 1.68442 1.68869 1.69661 1.70610 1.72372 1.73084 1.74232 1.74865 1.75786 1.77117 1.77945 1.78634 1.79842 1.81521 1.81702 1.83982 1.85215 1.85558 1.87513 1.90061 2.01043 2.02985 2.04448 2.04691 2.05303 2.05780 2.16110 2.19914 2.22046 2.22849 2.24850 2.28102 2.28746 2.30271 2.31633 2.33051 2.34076 2.34609 2.36198 2.37216 2.39921 2.40643 2.41984 2.43964 2.45197 2.47223 2.50603 2.51178 2.54097 2.55586 2.58002 2.59573 2.60287 2.62314 2.66297 2.68862 2.69962 2.70247 2.71965 2.72206 2.73311 2.74396 2.75156 2.76346 2.77337 2.78661 2.79288 2.80447 2.82818 2.83105 2.84945 2.86450 2.87230 2.89373 2.90741 2.93678 3.06345 3.06852 3.07400 3.07790 3.08080 3.08873 3.08970 3.09553 3.10030 3.10691 3.11084 3.11950 3.12094 3.13148 3.13467 3.13981 3.14143 3.15175 3.15326 3.16412 3.16878 3.17266 3.17985 3.18136 3.19482 3.19740 3.22136 3.23289 3.29853 3.29954 3.30467 3.31071 3.32075 3.32569 3.32739 3.34283 3.34659 3.34942 3.37259 3.38509 3.39080 3.40755 3.68153 3.69447 3.70165 3.71714 3.72406 3.72924 3.73738 3.74012 3.74195 3.75341 3.76186 3.77739 3.79143 3.80287 3.90369 3.91470 3.91904 3.92552 3.93182 3.93564 3.94017 3.94606 3.95101 3.96900 3.98619 3.99577 4.00689 4.02113 5.00217 5.01300 5.02128 5.03085 5.03173 5.03713 5.04783 5.05904 5.06012 5.06717 5.08930 5.11363 5.12489 5.17998 5.35546 5.37422 5.39100 5.40974 5.42652 5.44615 5.44987 5.45668 5.47211 5.48507 5.50004 5.50627 5.54657 5.57349 5.64643 5.65636 5.66429 5.67743 5.68193 5.68651 5.69922 5.70422 5.71894 5.74635 5.76952 5.77822 5.78228 5.81433 49.87669 49.88346 49.90686 49.90955 49.92306 49.92727 49.92895 49.93810 49.94653 49.95403 49.95974 49.96512 49.96953 49.99328 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 -0.751185 0.390774 0.386994 -0.847079 0.435398 -0.799127 0.407754 0.390574 0.389625 -0.727044 0.316564 -0.775696 0.394103 -0.809706 0.468475 0.351684 -0.761939 0.390008 0.360503 -0.807722 0.401048 0.410822 -0.765021 0.419724 0.338177 -0.717202 0.380157 0.344855 -0.727578 0.320372 0.401009 -0.771242 0.350841 0.430436 -0.713509 0.360011 0.368777 -0.774953 0.407598 0.396083 0.359178 0.377459 -0.00000 1.99233000e+00 -2.50115457e+00 -1.38914321e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0640 -6.3573 -3.5308 8.8615 -94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377 3.3777 13.5766 -16.9543 5.1881 0.5965 -3.8377 42.8946 -83.3732 -26.3827 57.9099 14.6669 -45.3765 33.5371 -44.3494 5.4840 -39.5264 -2472.9878 -2010.7420 -1162.4727 -148.6943 -59.3414 256.8095 3.4606 -4.5005 16.7986 -933.9785 -773.1565 -670.9317 -189.0516 77.3267 -3.0299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.742994 6.254E-9 4.362E-6 2.2587331,-0.3954564,-1.8632767,-10.8721359,-4.5428427,-3.6811179 C01 [X(H28O14)] 0.656416 3.1468137 -1.3496493 -0.000000279 -0.000001957 -0.000006296 -0.000000985 0.000003627 -0.000004901 -0.000002091 0.000007761 0.000001898 0.000003778 -0.000003497 0.000002755 0.000005613 0.000004958 -0.000006426 -0.000002054 0.000002772 -0.000006541 0.000000496 0.000003429 -0.000000985 -0.000003529 0.000004671 -0.000003573 -0.000002532 -0.000003255 -0.000000921 0.000004334 -0.000000969 -0.000000523 0.000002223 -0.000004401 -0.000002262 0.000002709 -0.000011690 0.000002349 -0.000008093 -0.000000297 -0.000006468 -0.000005688 0.000004183 -0.000000153 0.000008669 -0.000009859 0.000011163 -0.000000513 0.000000736 0.000005629 0.000000777 -0.000001407 0.000002614 0.000006092 0.000004351 -0.000000421 -0.000001811 0.000003343 -0.000001816 0.000010942 -0.000001615 0.000008382 -0.000011597 -0.000006705 -0.000004529 0.000003669 0.000000633 -0.000002266 -0.000001779 -0.000005278 0.000000290 0.000005946 -0.000003294 -0.000000271 -0.000000513 -0.000003029 0.000002191 -0.000004125 -0.000001179 -0.000008478 0.000001389 0.000003221 0.000001810 0.000000463 -0.000002728 0.000002288 -0.000000624 -0.000001035 0.000004580 -0.000003257 -0.000001194 0.000000510 0.000000450 -0.000001246 0.000001352 -0.000001442 0.000000812 -0.000006142 -0.000001610 0.000005206 0.000004123 -0.000005919 -0.000003448 0.000007838 0.000001591 0.000002925 0.000000360 -0.000000417 -0.000001421 0.000002695 -0.000003071 0.000008312 -0.000006619 -0.000005237 -0.000002380 0.000006820 0.000003571 -0.000000097 -0.000000163 0.000001259 0.000006020 0.000005841 0.000002214 0.000005377 -0.000003361 0.000000981 -0.000000355 -0.000002373 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1179,2.699,-1.6871;2.505,-2.3683,1.1005;-.7121,-2.6331,1.9096;-.2104,-1.7431,-.9396;-.3719,-2.3442,-.1771;.8443,.5084,2.2569;1.3523,.0326,1.5639;-.7929,-.9623,-.8235;.0965,-.0855,2.4792;2.4391,-3.1815,1.6454;2.8775,-3.8679,1.1279;-.3654,-3.3352,1.3203;.6001,-3.3482,1.4851;-.2869,2.471,.8216;.1644,1.7877,1.3877;.0395,3.3287,1.1234;-.5957,1.3873,-3.3564;.0087,1.9782,-2.8443;-.9617,1.9193,-4.0733;2.1382,-.8458,.2157;1.3257,-1.1405,-.2565;2.6265,-.3205,-.4494;-1.3274,-1.1706,2.7738;-2.0963,-.8032,2.2704;-1.6297,-1.2796,3.6839;-3.3341,-.0905,1.2775;-3.2804,.8389,1.5914;-2.9159,-.0434,.3991;-2.8408,2.5396,2.0201;-3.3908,3.1548,1.5194;-1.9668,2.5594,1.5755;-1.6979,.6112,-.923;-1.266,1.2969,-.3853;-1.4869,.8566,-1.8473;1.0891,-.8508,-3.3064;.7067,-1.3123,-2.537;.4683,-.1114,-3.4662;2.9853,.6282,-1.9848;2.4088,.0708,-2.5613;1.8429,2.0427,-1.7259;3.8424,.6843,-2.4245;.68,2.5575,-.8258; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF256 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1179,2.6989,-1.6871;2.505,-2.3683,1.1005;-.7121,-2.6331,1.9096;-.2104,-1.7431,-.9396;-.3719,-2.3442,-.1771;.8443,.5084,2.2569;1.3523,.0326,1.5639;-.7929,-.9623,-.8235;.0965,-.0855,2.4792;2.4391,-3.1815,1.6454;2.8775,-3.8679,1.1279;-.3654,-3.3352,1.3203;.6001,-3.3482,1.4851;-.2869,2.471,.8216;.1644,1.7877,1.3877;.0395,3.3287,1.1234;-.5957,1.3873,-3.3564;.0087,1.9782,-2.8443;-.9617,1.9193,-4.0733;2.1382,-.8458,.2157;1.3257,-1.1405,-.2565;2.6265,-.3205,-.4494;-1.3274,-1.1706,2.7738;-2.0963,-.8032,2.2704;-1.6297,-1.2796,3.6839;-3.3341,-.0905,1.2775;-3.2804,.8389,1.5914;-2.9159,-.0434,.3991;-2.8408,2.5396,2.0201;-3.3908,3.1548,1.5194;-1.9668,2.5594,1.5755;-1.6979,.6112,-.923;-1.266,1.2969,-.3853;-1.4869,.8566,-1.8473;1.0891,-.8508,-3.3064;.7067,-1.3123,-2.537;.4683,-.1114,-3.4662;2.9853,.6282,-1.9848;2.4088,.0708,-2.5613;1.8429,2.0427,-1.7259;3.8424,.6843,-2.4245;.68,2.5575,-.8258; Optimization 14H2O CONF256 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/CONF256/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 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 10 10 12 14 14 14 14 17 17 17 17 20 20 22 23 23 24 26 26 27 29 29 32 32 35 35 35 38 38 38 18 40 42 10 20 12 23 5 8 21 12 7 9 15 20 32 23 11 13 13 15 16 31 42 18 19 34 37 21 22 38 24 25 26 27 28 29 30 31 33 34 36 37 39 39 40 41 1.7575 0.9787 0.9766 0.9811 1.7987 0.9801 1.8067 0.9843 0.981 1.7859 1.7956 0.9822 0.9804 1.6895 1.7908 1.8178 1.8143 0.965 1.8535 0.9795 0.9955 0.966 1.8434 1.9121 0.9883 0.9648 1.8312 1.8413 0.9849 0.9781 1.8402 0.9898 0.9652 1.7394 0.9824 0.974 1.8082 0.9652 0.9808 0.9726 0.9794 0.9752 0.9786 1.7738 0.9876 1.8366 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 40 5 5 8 7 7 9 2 2 11 3 3 5 15 15 15 16 16 31 18 18 18 19 19 34 2 2 2 7 7 21 20 3 3 3 9 9 24 24 24 27 27 27 30 8 8 33 36 36 37 22 22 22 39 39 40 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 22 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 40 42 42 8 21 21 9 15 15 11 13 13 5 13 13 16 31 42 31 42 42 19 34 37 34 37 37 7 21 22 21 22 22 38 9 24 25 24 25 25 27 28 28 30 31 31 33 34 34 37 39 39 39 40 41 40 41 41 99.5873 103.787 105.6623 107.2773 92.9156 101.3597 105.1406 102.2352 105.5684 105.1456 95.3467 109.905 96.0166 104.8943 98.7002 106.1766 102.3297 106.9578 97.9108 93.3315 144.1897 106.6994 92.5145 99.4505 125.9804 128.5859 95.4207 97.7199 98.6707 133.412 98.3846 117.8791 104.2698 160.3179 98.0029 108.7724 117.7972 107.7608 117.7999 106.1517 99.5778 103.2452 102.6427 109.7546 97.364 105.0596 111.0373 99.2815 104.4463 103.7535 101.9014 98.507 94.7208 99.0971 125.6875 98.8507 106.5822 124.8879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 1 10 12 4 6 4 6 10 6 1 4 23 26 14 17 17 35 1 1 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 42 2 3 5 7 8 9 13 15 18 21 24 27 31 34 37 39 40 42 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 14 20 23 12 20 32 23 12 14 17 20 26 29 29 32 35 38 38 14 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 2 3 1 2 1 3 2 1 8 2 1 1 2 3 14 3 2 3 2 -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 -2 163.995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5271 169.4965 177.8227 191.4881 179.7 172.5612 174.2753 166.7519 183.9008 174.4369 169.4001 175.6985 166.3499 170.3473 173.7597 176.3644 186.6793 178.9885 177.2704 177.6356 184.9226 176.0113 184.0044 178.6274 178.6253 177.2396 175.0148 179.2064 174.4252 177.8292 191.7891 189.9631 191.9735 169.7951 180.3982 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 18 18 18 40 40 40 40 40 40 42 42 42 18 18 18 42 42 42 8 8 21 21 5 5 5 8 8 8 5 5 21 21 7 7 7 9 9 9 9 9 9 15 15 15 7 7 7 15 15 15 2 2 11 11 11 11 11 13 13 13 5 5 5 13 13 13 15 15 16 16 42 42 18 18 19 19 37 37 18 18 19 19 34 34 2 7 21 20 20 20 3 3 9 9 25 25 24 24 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 22 22 22 23 23 23 23 23 23 26 26 26 26 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 38 38 38 38 38 38 12 12 12 12 20 20 20 20 20 20 32 32 32 32 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 12 12 12 12 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 22 22 22 38 38 38 26 26 26 26 26 26 29 29 29 29 38 38 38 38 38 38 15 16 31 15 16 31 19 34 37 19 34 37 22 39 41 22 39 41 3 13 3 13 2 7 22 2 7 22 33 34 33 34 16 31 42 16 31 42 2 21 22 2 21 22 3 24 25 3 24 25 3 5 3 5 7 21 22 7 21 22 9 24 25 9 24 25 27 30 27 30 27 30 8 33 8 33 8 33 36 39 36 39 36 39 38 38 38 39 40 41 27 28 27 28 27 28 30 31 30 31 22 40 41 22 40 41 109.234 -142.83 -36.8078 3.5998 111.5358 -142.442 -129.4744 101.9854 6.7655 123.0811 -5.4591 -100.6791 -102.1347 -6.4764 108.6346 3.1196 98.7779 -146.1111 -19.9425 -125.5052 80.6977 -24.865 29.4497 -68.9666 169.1228 137.2504 38.8341 -83.0765 84.6693 -167.6135 -13.305 94.4122 -116.3426 140.7466 -16.5411 134.7323 31.8214 -125.4663 -58.5952 41.2188 151.2751 -167.4145 -67.6005 42.4557 12.7746 -99.5082 140.5873 119.3758 7.0931 -112.8114 -75.1905 22.0335 177.5213 -85.2547 -179.1067 82.0921 -36.2287 71.1936 -27.6076 -145.9284 -62.2268 48.5325 169.9895 36.875 147.6343 -90.9086 -64.6671 -177.5593 -173.0755 74.0324 77.9572 -34.935 -100.9452 10.9605 149.0668 -99.0276 -1.6103 110.2954 95.7351 -6.6964 -144.9819 112.5866 2.9354 -99.4961 130.8252 -93.9673 13.7764 -34.9763 64.7868 -149.2996 -154.9703 -49.9711 -51.3397 53.6596 75.6889 -179.3119 175.4476 67.9088 71.2487 -36.2901 8.9841 -90.0933 138.7525 113.9405 14.8631 -116.2912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00038 0.00047 0.00077 0.00117 0.00120 0.00125 0.00154 0.00161 0.00180 0.00227 0.00239 0.00253 0.00273 0.00297 0.00305 0.00328 0.00350 0.00383 0.00403 0.00430 0.00463 0.00493 0.00515 0.00539 0.00598 0.00602 0.00627 0.00642 0.00710 0.00750 0.00766 0.00803 0.00857 0.00874 0.00923 0.00952 0.00968 0.00975 0.00995 0.01020 0.01049 0.01060 0.01093 0.01124 0.01156 0.01165 0.01191 0.01204 0.01244 0.01268 0.01285 0.01329 0.01381 0.01396 0.01427 0.01445 0.01506 0.01517 0.01575 0.01631 0.01686 0.01717 0.01759 0.01811 0.01900 0.01911 0.02026 0.02038 0.02179 0.02237 0.02519 0.02588 0.03007 0.03187 0.04025 0.04146 0.04298 0.04352 0.04543 0.04611 0.04636 0.04738 0.05323 0.05597 0.06054 0.06230 0.06366 0.06729 0.09247 0.12936 0.21759 0.36095 0.37400 0.39424 0.40349 0.41867 0.42356 0.43510 0.44094 0.44275 0.44740 0.45258 0.45361 0.45648 0.45970 0.46307 0.46691 0.46904 0.47199 0.47463 0.48428 0.48880 0.49510 0.52275 0.52683 0.52690 0.52718 0.52746 0.52757 Angle between quadratic step and forces= 75.25 degrees. 1 2 3 0.00164093 0.00000202 0.00000000 0.00000128 0.00000040 0.00000040 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 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 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 3.32125 1.84944 1.84547 1.85393 3.39914 1.85204 3.41410 1.86003 1.85383 3.37490 3.39322 1.85602 1.85276 3.19267 3.38407 3.43523 3.42859 1.82352 3.50261 1.85104 1.88124 1.82555 3.48356 3.61343 1.86758 1.82327 3.46045 3.47947 1.86110 1.84839 3.47742 1.87039 1.82388 3.28703 1.85656 1.84060 3.41698 1.82397 1.85336 1.83788 1.85077 1.84294 1.84927 3.35192 1.86621 3.47067 1.82331 1.73813 1.81143 1.84416 1.87234 1.62168 1.76906 1.83505 1.78434 1.84252 1.83514 1.66411 1.91820 1.67581 1.83075 1.72264 1.85313 1.78599 1.86677 1.70887 1.62894 2.51659 1.86226 1.61468 1.73574 2.19877 2.24425 1.66541 1.70553 1.72213 2.32848 1.71713 2.05738 1.81985 2.79808 1.71047 1.89844 2.05595 1.88078 2.05600 1.85270 1.73796 1.80197 1.79145 1.91558 1.69932 1.83364 1.93797 1.73279 1.82293 1.81084 1.77851 1.71927 1.65319 1.72957 2.19366 1.72527 1.86021 2.17970 2.86225 2.99371 2.95827 3.10359 3.34210 3.13636 3.01176 3.04168 2.91037 3.20968 3.04450 2.95659 3.06652 2.90335 2.97312 3.03268 3.07814 3.25817 3.12394 3.09395 3.10033 3.22751 3.07198 3.21148 3.11764 3.11760 3.09341 3.05458 3.12774 3.04429 3.10370 3.34735 3.31548 3.35057 2.96348 3.14854 1.90649 -2.49285 -0.64242 0.06283 1.94667 -2.48608 -2.25975 1.77998 0.11808 2.14817 -0.09528 -1.75718 -1.78259 -0.11303 1.89603 0.05445 1.72400 -2.55012 -0.34806 -2.19048 1.40844 -0.43398 0.51399 -1.20369 2.95175 2.39547 0.67778 -1.44996 1.47776 -2.92541 -0.23222 1.64780 -2.03056 2.45649 -0.28870 2.35152 0.55539 -2.18980 -1.02268 0.71940 2.64025 -2.92193 -1.17985 0.74099 0.22296 -1.73675 2.45371 2.08350 0.12380 -1.96893 -1.31232 0.38456 3.09833 -1.48797 -3.12600 1.43278 -0.63231 1.24256 -0.48184 -2.54693 -1.08606 0.84705 2.96688 0.64359 2.57670 -1.58666 -1.12865 -3.09899 -3.02074 1.29211 1.36061 -0.60973 -1.76183 0.19130 2.60171 -1.72836 -0.02810 1.92502 1.67089 -0.11687 -2.53041 1.96501 0.05123 -1.73653 2.28333 -1.64004 0.24044 -0.61045 1.13074 -2.60577 -2.70474 -0.87216 -0.89605 0.93654 1.32102 -3.12958 3.06214 1.18523 1.24352 -0.63338 0.15680 -1.57242 2.42169 1.98864 0.25941 -2.02966 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00051 0.00002 0.00002 0.00007 -0.00031 0.00008 -0.00069 0.00000 -0.00001 -0.00058 0.00002 0.00034 0.00037 -0.00001 0.00002 -0.00036 -0.00016 -0.00018 0.00061 0.00338 -0.00081 -0.00100 -0.00072 -0.00114 -0.00008 -0.00040 0.00121 -0.00113 0.00016 -0.00075 0.00032 0.00001 0.00012 0.00041 0.00002 -0.00053 -0.00006 0.00002 -0.00022 -0.00040 0.00006 -0.00003 -0.00022 0.00029 0.00016 0.00108 0.00097 -0.00032 -0.00001 -0.00180 0.00019 0.00019 -0.00039 0.00056 0.00018 -0.00038 -0.00002 0.00021 0.00012 0.00016 0.00004 0.00026 -0.00019 -0.00001 -0.00072 0.00000 0.00027 -0.00059 0.00002 -0.00076 -0.00000 0.00056 0.00009 0.00015 -0.00016 -0.00003 -0.00038 0.00049 -0.00012 -0.00007 -0.00002 -0.00016 0.00002 0.00015 -0.00017 -0.00009 0.00008 0.00012 0.00094 -0.00016 -0.00012 0.00071 -0.00034 -0.00012 -0.00074 -0.00037 -0.00015 -0.00077 0.00018 0.00041 -0.00077 0.00030 0.00053 -0.00064 -0.00267 -0.00262 -0.00136 -0.00131 0.00155 -0.00173 -0.00025 0.00188 -0.00140 0.00008 0.00151 0.00133 0.00034 0.00016 -0.00015 -0.00011 -0.00003 -0.00056 -0.00052 -0.00043 0.00279 0.00226 0.00135 0.00203 0.00149 0.00058 -0.00195 -0.00093 -0.00064 -0.00089 0.00013 0.00043 0.00188 0.00138 0.00186 0.00136 -0.00158 -0.00112 0.00074 -0.00170 -0.00123 0.00063 0.00168 0.00108 0.00000 0.00089 0.00029 -0.00079 0.00061 0.00123 0.00061 0.00122 -0.00037 0.00025 0.00060 0.00032 0.00064 0.00036 0.00022 -0.00007 0.00009 0.00030 -0.00032 -0.00011 0.00006 0.00027 -0.00101 0.00255 0.00113 -0.00233 -0.00251 -0.00286 -0.00067 -0.00052 -0.00002 0.00013 -0.00006 0.00010 0.00021 0.00030 -0.00027 -0.00018 0.00138 0.00029 0.00262 0.00136 0.00028 0.00261 -0.00021 0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00013 -0.00004 0.00001 -0.00064 0.00049 0.00002 0.00000 -0.00049 -0.00010 0.00019 0.00006 0.00000 0.00049 -0.00003 0.00007 0.00000 0.00011 0.00051 0.00002 0.00001 0.00043 -0.00001 0.00008 -0.00001 0.00014 -0.00002 0.00001 0.00018 0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00007 0.00000 -0.00000 0.00001 0.00031 0.00002 -0.00005 0.00012 0.00043 0.00118 -0.00007 0.00089 0.00051 0.00002 0.00002 0.00007 -0.00031 0.00008 -0.00069 0.00000 -0.00001 -0.00058 0.00002 0.00034 0.00037 -0.00001 0.00002 -0.00036 -0.00016 -0.00018 0.00061 0.00338 -0.00081 -0.00100 -0.00072 -0.00114 -0.00008 -0.00040 0.00121 -0.00113 0.00016 -0.00074 0.00032 0.00001 0.00012 0.00041 0.00002 -0.00053 -0.00006 0.00002 -0.00022 -0.00040 0.00006 -0.00003 -0.00022 0.00029 0.00016 0.00108 0.00097 -0.00032 -0.00001 -0.00180 0.00019 0.00018 -0.00039 0.00056 0.00018 -0.00038 -0.00002 0.00021 0.00012 0.00016 0.00004 0.00026 -0.00019 -0.00001 -0.00072 0.00000 0.00027 -0.00059 0.00002 -0.00076 -0.00000 0.00056 0.00009 0.00015 -0.00016 -0.00003 -0.00038 0.00049 -0.00012 -0.00007 -0.00002 -0.00016 0.00002 0.00014 -0.00017 -0.00009 0.00008 0.00012 0.00094 -0.00016 -0.00012 0.00071 -0.00034 -0.00012 -0.00074 -0.00037 -0.00015 -0.00077 0.00018 0.00041 -0.00076 0.00030 0.00053 -0.00064 -0.00267 -0.00262 -0.00137 -0.00131 0.00155 -0.00173 -0.00025 0.00188 -0.00140 0.00008 0.00151 0.00133 0.00034 0.00016 -0.00015 -0.00011 -0.00003 -0.00056 -0.00052 -0.00043 0.00279 0.00226 0.00135 0.00203 0.00149 0.00058 -0.00195 -0.00093 -0.00064 -0.00089 0.00013 0.00043 0.00188 0.00137 0.00186 0.00136 -0.00158 -0.00112 0.00074 -0.00170 -0.00123 0.00063 0.00168 0.00108 0.00000 0.00089 0.00029 -0.00079 0.00061 0.00123 0.00061 0.00123 -0.00037 0.00025 0.00060 0.00032 0.00065 0.00036 0.00022 -0.00007 0.00009 0.00030 -0.00032 -0.00011 0.00006 0.00027 -0.00101 0.00255 0.00113 -0.00233 -0.00251 -0.00285 -0.00067 -0.00052 -0.00002 0.00013 -0.00006 0.00010 0.00021 0.00030 -0.00027 -0.00018 0.00138 0.00029 0.00262 0.00136 0.00028 0.00261 3.32105 1.84947 1.84546 1.85395 3.39911 1.85206 3.41396 1.85999 1.85383 3.37426 3.39371 1.85604 1.85276 3.19218 3.38398 3.43543 3.42865 1.82352 3.50310 1.85101 1.88131 1.82555 3.48368 3.61394 1.86760 1.82328 3.46088 3.47946 1.86118 1.84838 3.47756 1.87037 1.82389 3.28722 1.85657 1.84056 3.41693 1.82397 1.85336 1.83789 1.85074 1.84296 1.84928 3.35199 1.86621 3.47066 1.82332 1.73843 1.81144 1.84411 1.87247 1.62211 1.77024 1.83497 1.78523 1.84303 1.83515 1.66413 1.91828 1.67550 1.83083 1.72196 1.85313 1.78598 1.86619 1.70888 1.62928 2.51695 1.86224 1.61470 1.73538 2.19861 2.24407 1.66602 1.70891 1.72132 2.32748 1.71641 2.05624 1.81977 2.79767 1.71168 1.89730 2.05611 1.88004 2.05631 1.85271 1.73808 1.80238 1.79147 1.91505 1.69926 1.83365 1.93774 1.73239 1.82299 1.81081 1.77829 1.71956 1.65335 1.73065 2.19463 1.72495 1.86020 2.17790 2.86244 2.99390 2.95788 3.10415 3.34228 3.13598 3.01174 3.04189 2.91049 3.20984 3.04454 2.95685 3.06633 2.90334 2.97240 3.03268 3.07841 3.25758 3.12395 3.09319 3.10032 3.22806 3.07207 3.21163 3.11747 3.11757 3.09303 3.05508 3.12762 3.04423 3.10368 3.34719 3.31550 3.35071 2.96332 3.14845 1.90657 -2.49273 -0.64147 0.06267 1.94655 -2.48538 -2.26010 1.77986 0.11734 2.14780 -0.09543 -1.75795 -1.78240 -0.11262 1.89527 0.05475 1.72453 -2.55076 -0.35074 -2.19310 1.40708 -0.43528 0.51555 -1.20543 2.95149 2.39736 0.67638 -1.44988 1.47927 -2.92408 -0.23187 1.64796 -2.03071 2.45638 -0.28873 2.35097 0.55487 -2.19023 -1.01988 0.72167 2.64160 -2.91991 -1.17836 0.74158 0.22101 -1.73768 2.45307 2.08262 0.12393 -1.96850 -1.31045 0.38593 3.10019 -1.48661 -3.12759 1.43166 -0.63157 1.24086 -0.48308 -2.54631 -1.08438 0.84813 2.96688 0.64448 2.57699 -1.58745 -1.12805 -3.09777 -3.02013 1.29333 1.36024 -0.60948 -1.76122 0.19161 2.60235 -1.72800 -0.02789 1.92495 1.67098 -0.11657 -2.53074 1.96489 0.05129 -1.73626 2.28232 -1.63749 0.24157 -0.61278 1.12823 -2.60862 -2.70542 -0.87268 -0.89607 0.93667 1.32096 -3.12949 3.06235 1.18553 1.24326 -0.63356 0.15818 -1.57213 2.42431 1.99000 0.25969 -2.02706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.010298 0.001641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.140247e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.4427161167 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) -0.0459476375 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.947422 0.000000 6.687004 3.327854 0.000000 4.696267 3.453475 3.026861 0.000000 5.471114 3.147921 2.133932 0.984286 0.000000 4.519832 3.517134 3.522995 4.049566 3.942152 0.000000 4.211121 2.703287 3.389326 3.444291 3.413741 0.982164 0.000000 4.219235 4.068778 3.204384 0.981003 1.582637 3.785807 3.360371 0.000000 5.114168 3.593472 2.732862 3.811856 3.518148 0.980438 1.558502 3.531014 0.000000 6.886975 0.981060 3.209484 3.971288 3.453145 4.065970 3.393829 4.633157 3.970938 0.000000 7.358270 1.545421 3.875764 4.280781 3.818850 4.955816 4.210739 5.071771 4.885382 0.964966 0.000000 6.903279 3.036810 0.980055 2.768726 1.795617 4.136810 3.788416 3.226324 3.480952 2.827447 3.292015 0.000000 6.848311 2.176426 1.553541 3.018726 2.171594 3.940582 3.464408 3.600395 3.447782 1.853501 2.363155 0.979527 0.000000 2.884320 5.593845 5.236045 4.567984 4.918444 2.681694 3.030465 3.840634 3.070845 6.329293 7.091468 5.828086 5.923689 0.000000 3.345729 4.778349 4.536943 4.245366 4.450705 1.689487 2.126576 3.656305 2.169046 5.471085 6.278030 5.150623 5.155240 0.995511 0.000000 3.075466 6.207603 6.060172 5.481004 5.834586 3.144301 3.575108 4.785015 3.673948 6.957889 7.735934 6.679054 6.710124 0.966040 1.568481 0.000000 2.728250 6.601744 6.626334 3.973514 4.907377 5.861351 5.462587 3.460522 6.058293 7.423054 7.732390 6.650300 6.877183 4.327364 4.821275 4.923561 0.000000 1.757532 6.378537 6.662117 4.186200 5.093375 5.374129 5.002355 3.656922 5.710230 7.258587 7.628007 6.761382 6.889486 3.710728 4.239158 4.191368 0.988282 0.000000 3.259869 7.561074 7.522085 4.878262 5.805651 6.732315 6.379104 4.346629 6.933588 8.383715 8.676643 7.553525 7.815493 4.971990 5.577481 5.476790 0.964835 1.567036 0.000000 4.150515 1.798747 3.766709 2.766929 2.949598 2.770262 1.790775 3.112073 3.141687 2.754994 3.242213 3.699335 3.199900 4.153214 3.493457 4.759651 5.022030 4.676929 5.970813 0.000000 4.102615 2.177051 3.327594 1.785922 2.082586 3.044342 2.165906 2.200468 3.179417 3.003701 3.429752 3.187905 2.904100 4.099559 3.553387 4.851034 4.437484 4.261241 5.400262 0.984853 0.000000 3.595114 2.571083 4.696740 3.211245 3.627647 3.344762 2.408676 3.499177 3.877261 3.550830 3.890365 4.601232 4.125013 4.230353 3.725720 4.741579 4.663655 4.227621 5.569963 0.978124 1.549693 0.000000 6.391627 4.349878 1.806661 3.919763 3.316323 2.793274 3.176899 3.642760 1.814330 4.416248 5.259802 2.779091 3.180810 4.260884 3.591459 4.983597 6.682658 6.577509 7.520911 4.319682 4.027779 5.171557 0.000000 6.185297 4.999006 2.322621 3.839783 3.367275 3.219833 3.618132 3.361013 2.316680 5.159140 5.952876 3.210879 3.790013 4.011634 3.550042 4.790598 6.221821 6.190916 6.995831 4.706852 4.267276 5.471293 0.989768 0.000000 7.226722 4.995469 2.412860 4.858579 4.197949 3.369485 3.886980 4.595389 2.420064 4.932317 5.792015 3.377961 3.753080 4.905336 4.230777 5.529770 7.599165 7.477632 8.417422 5.139395 4.927568 6.009911 0.965158 1.562899 0.000000 6.032439 6.270073 3.706541 4.171762 3.996165 4.333150 4.696752 3.410541 3.634904 6.558836 7.271489 4.398003 5.112024 4.006822 3.972328 4.805843 5.581782 5.695907 6.188621 5.625230 5.016938 6.209928 2.726160 1.739424 3.179479 0.000000 5.792548 6.633071 4.330325 4.743122 4.660368 4.191073 4.702461 3.906881 3.611914 6.991333 7.764578 5.098386 5.709732 3.495361 3.578936 4.176162 5.655918 5.638414 6.215515 5.838809 5.343187 6.356131 3.041443 2.135292 3.404575 0.982448 0.000000 5.305130 5.939964 3.720844 3.464208 3.478185 4.230207 4.424984 2.616553 3.661005 6.330617 6.980109 4.264918 4.946042 3.662306 3.717348 4.542054 4.640523 4.812489 5.260576 5.120670 4.430045 5.613809 3.071317 2.179592 3.737926 0.974002 1.527338 0.000000 5.425852 7.315066 5.594632 5.832661 5.897006 4.214455 4.906650 4.954124 3.966007 7.794104 8.634289 6.413293 6.840459 2.821934 3.161759 3.118170 5.939285 5.665412 6.406671 6.285430 6.007201 6.646021 4.077285 3.433823 4.338315 2.777120 1.808188 3.050417 0.000000 5.551396 8.089505 6.389597 6.336476 6.498550 5.048085 5.678652 5.402699 4.856070 8.611132 9.421425 7.163280 7.630020 3.254016 3.811303 3.457489 5.891582 5.655349 6.221422 6.947935 6.621918 7.222300 4.953822 4.231464 5.239259 3.254857 2.319683 3.421863 0.965201 0.000000 4.492173 6.671160 5.352329 5.284125 5.446163 3.545850 4.171478 4.419942 3.474039 7.236991 8.060870 6.113553 6.441781 1.843423 2.274422 2.195822 5.251462 4.875981 5.773174 5.504093 5.280792 5.787254 3.969602 3.436062 4.392761 2.996727 2.164724 3.009855 0.980756 1.544477 0.000000 3.587655 5.534917 4.418159 2.784798 3.323938 4.072395 3.977806 1.817848 3.908920 6.172082 6.723248 4.730861 5.172604 2.914370 3.192406 3.819845 2.781895 2.910802 3.489682 4.258437 3.557343 4.448823 4.120419 3.515184 4.980202 2.830498 2.979651 1.913109 3.699561 3.911725 3.179687 0.000000 3.056701 5.464502 4.584491 3.265384 3.755006 3.472132 3.500430 2.349418 3.460087 6.156805 6.792115 5.017534 5.343877 1.947762 2.330286 2.847577 3.047183 2.852359 3.752584 4.066957 3.560116 4.215566 4.008967 3.485983 4.829919 2.994465 2.859181 2.265809 3.132112 3.405103 2.435115 0.972563 0.000000 3.194494 5.918137 5.185796 3.035036 3.778591 4.732870 4.514045 2.199560 4.702484 6.627059 7.086653 5.372353 5.756798 3.342122 3.749545 4.155309 1.831191 2.118669 2.521940 4.504997 3.798666 4.501026 5.048722 4.481261 5.931079 3.751518 3.878387 2.810448 4.429736 4.499107 3.853030 0.979387 1.542832 0.000000 3.901738 4.871165 5.798928 2.843685 3.762589 5.732125 4.956779 3.117523 5.919812 5.636886 5.653714 5.449182 5.425381 5.474336 5.463585 6.180023 2.801806 3.063386 3.530904 3.675003 3.072699 3.287398 6.550577 6.422558 7.512613 6.415172 6.777585 5.515671 7.437065 7.707316 6.693339 3.947784 4.323386 3.417527 0.000000 4.120886 4.192909 4.850800 1.891695 2.792391 5.129860 4.363892 2.303814 5.200031 4.897688 4.967417 4.485554 4.509321 5.155735 5.030651 5.948353 3.107369 3.377809 3.948052 3.137547 2.369244 3.004532 5.688801 5.588151 6.645275 5.689604 6.129340 4.832669 6.941865 7.293825 6.249079 3.476633 3.915290 3.160960 0.975243 0.000000 3.388936 5.486037 6.054103 3.083344 4.063227 5.768820 5.109253 3.049378 5.957104 6.279952 6.404829 5.830832 5.916954 5.062087 5.221013 5.751729 1.841258 2.228117 2.556778 4.109032 3.477979 3.715141 6.579078 6.321752 7.542565 6.079623 6.366746 5.137956 6.933785 7.100528 6.203377 3.417974 3.805680 2.716714 0.978590 1.537052 0.000000 2.804295 4.327677 6.282796 4.114377 4.834638 4.752971 3.951581 4.260676 5.364933 5.290564 5.469488 6.152966 5.791499 4.688258 4.547049 5.062762 3.909110 3.379630 4.648425 2.780730 2.978161 1.840170 6.669309 6.780746 7.554607 7.148006 7.217554 6.399892 7.323686 7.701850 6.397589 4.802069 4.591195 4.480116 2.743985 3.043400 3.012713 0.000000 3.055745 4.400865 6.086109 3.575015 4.387400 5.084715 4.258544 3.786614 5.547822 5.317401 5.416995 5.862075 5.597781 4.946915 4.855844 5.459309 3.375246 3.078793 4.130778 2.936873 2.820009 2.158847 6.630522 6.663729 7.558808 6.909650 7.085338 6.093424 7.392031 7.732955 6.515529 4.454296 4.443220 4.037748 1.773761 2.193356 2.148818 0.987557 0.000000 0.978684 5.280488 6.450422 4.377989 5.152589 4.383357 3.886348 4.097826 5.026119 6.246008 6.644516 6.563326 6.396642 3.348026 3.546321 3.608897 3.005868 2.149348 3.659516 3.492868 3.543930 2.797859 6.373644 6.291788 7.236146 6.353917 6.221085 5.613721 6.017974 6.257823 5.067539 3.902708 3.466788 3.536840 3.382133 3.633903 3.091664 1.836598 2.215059 0.000000 3.467756 4.850986 7.108612 4.951967 5.655284 5.561884 4.746792 5.173019 6.218541 5.785898 5.854261 6.919834 6.485220 5.548003 5.410818 5.834522 4.589024 4.067914 5.227165 3.495091 3.789867 2.527586 7.562332 7.715038 8.432783 8.112089 8.178312 7.360452 8.237753 8.600943 7.298092 5.740536 5.534299 5.363153 3.273337 3.719031 3.619699 0.964855 1.565274 2.516180 0.000000 0.976581 5.595037 6.030105 4.393251 5.055073 3.705238 3.540848 3.815553 4.271844 6.491271 7.066224 6.357807 6.342218 1.912144 2.399532 2.191854 3.066075 2.204700 3.694474 3.846190 3.796895 3.494758 5.557451 5.346775 6.355665 5.248652 4.947819 4.603829 4.527131 4.735804 3.573735 3.074358 2.360046 2.937998 4.235228 4.231369 3.760236 3.221850 3.490602 1.558070 4.008169 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4455,-1.9529,-1.2639;.0724,3.4907,-.937;-2.3972,2.1482,.8443;.3621,1.1471,1.5829;-.4519,1.7002,1.5984;-1.304,.4483,-2.0413;-.5372,.9818,-1.7378;.0785,.2142,1.4753;-1.9951,.5821,-1.3589;-.5464,4.229,-.7512;.0031,4.9322,-.3842;-1.8416,2.8021,1.3178;-1.4502,3.3577,.6125;-.4186,-2.0429,-1.5921;-.7497,-1.1325,-1.8215;-.3437,-2.5207,-2.4284;2.656,-2.0948,1.4526;2.6661,-2.165,.4668;3.1322,-2.863,1.7902;.8515,1.8729,-1.0419;.7444,1.5953,-.1031;1.7521,1.5747,-1.2802;-3.198,.7751,-.0144;-3.145,-.0318,.5563;-4.1279,.8745,-.2532;-2.8898,-1.4649,1.5085;-2.9623,-2.1449,.8031;-1.9328,-1.4457,1.6886;-2.7884,-3.2347,-.6293;-2.5763,-4.1291,-.3349;-1.942,-2.869,-.9634;-.0724,-1.5851,1.2652;-.1619,-1.8207,.3258;.842,-1.8485,1.497;3.1634,.6592,1.5442;2.2461,.9807,1.6233;3.0781,-.3116,1.6329;3.366,.695,-1.1921;3.4296,.7403,-.2076;2.7646,-1.0324,-1.3572;4.2052,1.0227,-1.5376;1.4759,-1.908,-1.3711; 0.3322522 0.3066443 0.2198038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.53D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 487 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74299398820 -1070.74299399 1 1.067079802640e+03 -5.117003141708e+03 1.685770009649e+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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. 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= 6.13D+01 1.53D+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= 2.03D+00 1.65D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.15D-02 1.51D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.53D-05 6.82D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.48D-08 1.60D-05. 73 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-10 6.33D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.22D-14 3.08D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.98D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 710 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.595 -0.491 160.034 -1.471 -1.479 152.116 147.914 -0.447 147.928 -1.064 -1.065 140.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15155.300S Tue Nov 5 09:16:55 2024 -19.13202 -19.12948 -19.12911 -19.12814 -19.12552 -19.12379 -19.12277 -19.11922 -19.11744 -19.11730 -19.11698 -19.11589 -19.11311 -19.11106 -1.03103 -1.02481 -1.02207 -1.01979 -1.01626 -1.01388 -1.01093 -1.00681 -1.00524 -1.00244 -0.99827 -0.99434 -0.99227 -0.98758 -0.54842 -0.54628 -0.54228 -0.53755 -0.53676 -0.53468 -0.53304 -0.52922 -0.52679 -0.52509 -0.52370 -0.52196 -0.51742 -0.51545 -0.44509 -0.43542 -0.43181 -0.42131 -0.41570 -0.40611 -0.40273 -0.40135 -0.39675 -0.39182 -0.38515 -0.38260 -0.37624 -0.36537 -0.33166 -0.32981 -0.32840 -0.32781 -0.32618 -0.32352 -0.32239 -0.32228 -0.32089 -0.31916 -0.31765 -0.31647 -0.31497 -0.31144 -0.00116 0.02918 0.03099 0.04622 0.05750 0.06255 0.07048 0.08280 0.08458 0.10096 0.10515 0.10622 0.11138 0.11653 0.11726 0.12551 0.12814 0.13797 0.14368 0.14654 0.14898 0.15967 0.16102 0.16501 0.16644 0.16945 0.17583 0.18017 0.18366 0.18816 0.19078 0.19644 0.19859 0.20580 0.20822 0.21343 0.21860 0.22152 0.22768 0.22933 0.23092 0.23640 0.24112 0.24397 0.25138 0.25253 0.25728 0.26032 0.26376 0.26674 0.26983 0.27215 0.27594 0.27844 0.28000 0.28562 0.28704 0.29084 0.29317 0.29709 0.29907 0.30379 0.30899 0.31365 0.31884 0.32515 0.33239 0.35321 0.36631 0.37724 0.38623 0.39812 0.42376 0.42696 0.45109 0.46315 0.47001 0.47557 0.48069 0.48165 0.49651 0.50777 0.51388 0.51682 0.52207 0.54011 0.54645 0.55555 0.56010 0.56374 0.56691 0.57710 0.58333 0.58817 0.59274 0.60113 0.60991 0.61069 0.61451 0.62470 0.62983 0.64823 0.65275 0.65374 0.66855 0.67452 0.68811 0.69144 0.69870 0.70552 0.70990 0.73440 0.94557 0.95108 0.96220 0.96604 0.96860 0.97667 0.98713 0.98870 0.99388 1.00128 1.01247 1.01492 1.02182 1.02689 1.03687 1.04012 1.04595 1.04641 1.05617 1.06359 1.06923 1.07426 1.07779 1.07991 1.08597 1.09160 1.09900 1.09965 1.10815 1.11097 1.11285 1.11811 1.12960 1.13867 1.14453 1.15196 1.15758 1.16195 1.17834 1.18501 1.19599 1.21131 1.23852 1.25396 1.26092 1.26994 1.28197 1.28942 1.29687 1.30442 1.31135 1.31519 1.32005 1.32832 1.33047 1.34878 1.35287 1.35593 1.36167 1.37170 1.37630 1.39030 1.39775 1.40381 1.41237 1.41825 1.42487 1.43796 1.43935 1.45919 1.46222 1.47703 1.48434 1.49164 1.50287 1.51119 1.51410 1.51860 1.53116 1.54216 1.54501 1.55541 1.56326 1.57611 1.58689 1.60035 1.61044 1.61432 1.62277 1.63793 1.64260 1.65845 1.68442 1.68869 1.69661 1.70610 1.72372 1.73084 1.74232 1.74865 1.75786 1.77117 1.77945 1.78634 1.79842 1.81521 1.81702 1.83982 1.85215 1.85558 1.87513 1.90061 2.01043 2.02985 2.04448 2.04691 2.05303 2.05780 2.16110 2.19914 2.22046 2.22849 2.24850 2.28102 2.28746 2.30272 2.31633 2.33051 2.34076 2.34609 2.36198 2.37216 2.39921 2.40643 2.41984 2.43964 2.45197 2.47223 2.50603 2.51178 2.54097 2.55586 2.58002 2.59573 2.60287 2.62314 2.66297 2.68862 2.69962 2.70247 2.71965 2.72206 2.73311 2.74396 2.75156 2.76346 2.77337 2.78661 2.79288 2.80447 2.82818 2.83105 2.84945 2.86450 2.87230 2.89373 2.90741 2.93678 3.06345 3.06852 3.07400 3.07790 3.08080 3.08873 3.08970 3.09553 3.10030 3.10691 3.11084 3.11950 3.12094 3.13148 3.13467 3.13981 3.14143 3.15175 3.15326 3.16412 3.16878 3.17266 3.17985 3.18136 3.19482 3.19740 3.22136 3.23289 3.29853 3.29954 3.30467 3.31071 3.32075 3.32569 3.32739 3.34283 3.34659 3.34942 3.37260 3.38509 3.39080 3.40755 3.68153 3.69447 3.70165 3.71714 3.72406 3.72924 3.73738 3.74012 3.74195 3.75341 3.76186 3.77739 3.79143 3.80287 3.90369 3.91470 3.91904 3.92552 3.93182 3.93564 3.94017 3.94606 3.95101 3.96900 3.98619 3.99577 4.00689 4.02113 5.00217 5.01300 5.02128 5.03085 5.03173 5.03713 5.04783 5.05904 5.06012 5.06717 5.08930 5.11363 5.12489 5.17998 5.35546 5.37422 5.39100 5.40974 5.42652 5.44616 5.44987 5.45668 5.47211 5.48507 5.50004 5.50627 5.54658 5.57349 5.64643 5.65636 5.66429 5.67743 5.68193 5.68651 5.69922 5.70422 5.71894 5.74635 5.76952 5.77822 5.78228 5.81433 49.87669 49.88346 49.90686 49.90955 49.92306 49.92726 49.92895 49.93810 49.94653 49.95403 49.95974 49.96512 49.96953 49.99328 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 -0.751184 0.390774 0.386994 -0.847079 0.435398 -0.799127 0.407753 0.390574 0.389625 -0.727045 0.316564 -0.775696 0.394103 -0.809705 0.468475 0.351684 -0.761940 0.390008 0.360503 -0.807721 0.401047 0.410821 -0.765020 0.419724 0.338177 -0.717201 0.380157 0.344854 -0.727578 0.320371 0.401009 -0.771241 0.350841 0.430435 -0.713510 0.360012 0.368777 -0.774954 0.407599 0.396083 0.359178 0.377459 -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 0.022358 -0.021106 -0.001749 -0.019706 0.005402 0.010453 -0.011428 0.004147 -0.007120 0.007810 -0.006197 0.010035 0.015279 -0.008178 0.00000 1.99232960e+00 -2.50115464e+00 -1.38914235e+00 1.58594954e+02 -4.90846697e-01 1.60033578e+02 -1.47100227e+00 -1.47912371e+00 1.52116134e+02 -7.7147 0.0006 0.0010 0.0011 4.1912 9.3251 18.1974 34.8040 35.1799 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 17.1768 34.7492 35.1728 43.5726 46.9493 55.6229 57.9318 60.7251 67.2717 74.8319 79.3781 81.7903 88.9092 100.3287 114.2512 137.9169 142.1908 148.5445 173.6922 181.9678 185.5380 186.4467 192.0284 197.0990 199.7145 206.5582 212.4588 219.9122 223.5359 228.8509 231.4399 234.5651 236.6971 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF256/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 CONF256 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.4427161167 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) -0.0459476375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.947422 0.000000 6.687004 3.327854 0.000000 4.696267 3.453475 3.026861 0.000000 5.471114 3.147921 2.133932 0.984286 0.000000 4.519832 3.517134 3.522995 4.049566 3.942152 0.000000 4.211121 2.703287 3.389326 3.444291 3.413741 0.982164 0.000000 4.219235 4.068778 3.204384 0.981003 1.582637 3.785807 3.360371 0.000000 5.114168 3.593472 2.732862 3.811856 3.518148 0.980438 1.558502 3.531014 0.000000 6.886975 0.981060 3.209484 3.971288 3.453145 4.065970 3.393829 4.633157 3.970938 0.000000 7.358270 1.545421 3.875764 4.280781 3.818850 4.955816 4.210739 5.071771 4.885382 0.964966 0.000000 6.903279 3.036810 0.980055 2.768726 1.795617 4.136810 3.788416 3.226324 3.480952 2.827447 3.292015 0.000000 6.848311 2.176426 1.553541 3.018726 2.171594 3.940582 3.464408 3.600395 3.447782 1.853501 2.363155 0.979527 0.000000 2.884320 5.593845 5.236045 4.567984 4.918444 2.681694 3.030465 3.840634 3.070845 6.329293 7.091468 5.828086 5.923689 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7.293825 6.249079 3.476633 3.915290 3.160960 0.975243 0.000000 3.388936 5.486037 6.054103 3.083344 4.063227 5.768820 5.109253 3.049378 5.957104 6.279952 6.404829 5.830832 5.916954 5.062087 5.221013 5.751729 1.841258 2.228117 2.556778 4.109032 3.477979 3.715141 6.579078 6.321752 7.542565 6.079623 6.366746 5.137956 6.933785 7.100528 6.203377 3.417974 3.805680 2.716714 0.978590 1.537052 0.000000 2.804295 4.327677 6.282796 4.114377 4.834638 4.752971 3.951581 4.260676 5.364933 5.290564 5.469488 6.152966 5.791499 4.688258 4.547049 5.062762 3.909110 3.379630 4.648425 2.780730 2.978161 1.840170 6.669309 6.780746 7.554607 7.148006 7.217554 6.399892 7.323686 7.701850 6.397589 4.802069 4.591195 4.480116 2.743985 3.043400 3.012713 0.000000 3.055745 4.400865 6.086109 3.575015 4.387400 5.084715 4.258544 3.786614 5.547822 5.317401 5.416995 5.862075 5.597781 4.946915 4.855844 5.459309 3.375246 3.078793 4.130778 2.936873 2.820009 2.158847 6.630522 6.663729 7.558808 6.909650 7.085338 6.093424 7.392031 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3.796895 3.494758 5.557451 5.346775 6.355665 5.248652 4.947819 4.603829 4.527131 4.735804 3.573735 3.074358 2.360046 2.937998 4.235228 4.231369 3.760236 3.221850 3.490602 1.558070 4.008169 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 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0.3322522 0.3066443 0.2198038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.53D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74299398820 -1070.74299399 1 1.067079839114e+03 -5.117003152405e+03 1.685769983872e+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. PT184.800S Tue Nov 5 09:17:19 2024 -19.13202 -19.12947 -19.12911 -19.12814 -19.12552 -19.12379 -19.12277 -19.11923 -19.11744 -19.11730 -19.11698 -19.11590 -19.11311 -19.11106 -1.03103 -1.02481 -1.02207 -1.01979 -1.01626 -1.01388 -1.01093 -1.00681 -1.00524 -1.00244 -0.99827 -0.99434 -0.99227 -0.98758 -0.54842 -0.54628 -0.54228 -0.53755 -0.53676 -0.53468 -0.53304 -0.52922 -0.52679 -0.52510 -0.52370 -0.52196 -0.51742 -0.51545 -0.44509 -0.43542 -0.43181 -0.42131 -0.41570 -0.40611 -0.40273 -0.40135 -0.39675 -0.39182 -0.38515 -0.38260 -0.37624 -0.36537 -0.33166 -0.32981 -0.32840 -0.32781 -0.32618 -0.32352 -0.32239 -0.32228 -0.32089 -0.31916 -0.31765 -0.31647 -0.31497 -0.31144 -0.00116 0.02918 0.03099 0.04622 0.05750 0.06255 0.07048 0.08280 0.08458 0.10096 0.10515 0.10622 0.11138 0.11653 0.11726 0.12551 0.12814 0.13797 0.14368 0.14654 0.14898 0.15967 0.16102 0.16500 0.16644 0.16945 0.17583 0.18017 0.18366 0.18816 0.19078 0.19644 0.19859 0.20580 0.20822 0.21343 0.21860 0.22152 0.22768 0.22933 0.23092 0.23640 0.24112 0.24397 0.25138 0.25253 0.25728 0.26032 0.26376 0.26674 0.26983 0.27215 0.27594 0.27844 0.28000 0.28562 0.28704 0.29084 0.29317 0.29709 0.29907 0.30379 0.30899 0.31365 0.31884 0.32515 0.33239 0.35321 0.36631 0.37724 0.38623 0.39812 0.42376 0.42696 0.45109 0.46315 0.47001 0.47557 0.48069 0.48165 0.49651 0.50777 0.51388 0.51682 0.52207 0.54011 0.54645 0.55555 0.56010 0.56374 0.56691 0.57710 0.58333 0.58817 0.59274 0.60113 0.60991 0.61069 0.61451 0.62470 0.62983 0.64823 0.65275 0.65374 0.66855 0.67452 0.68811 0.69144 0.69870 0.70552 0.70990 0.73440 0.94557 0.95108 0.96220 0.96604 0.96860 0.97667 0.98713 0.98870 0.99388 1.00128 1.01247 1.01492 1.02182 1.02689 1.03687 1.04012 1.04595 1.04641 1.05617 1.06359 1.06923 1.07426 1.07779 1.07991 1.08597 1.09160 1.09900 1.09964 1.10815 1.11097 1.11285 1.11811 1.12960 1.13867 1.14453 1.15196 1.15758 1.16195 1.17834 1.18501 1.19599 1.21131 1.23852 1.25395 1.26092 1.26994 1.28197 1.28942 1.29687 1.30442 1.31135 1.31519 1.32005 1.32832 1.33047 1.34878 1.35287 1.35593 1.36167 1.37170 1.37630 1.39030 1.39775 1.40381 1.41237 1.41825 1.42487 1.43796 1.43935 1.45919 1.46222 1.47703 1.48434 1.49164 1.50287 1.51119 1.51410 1.51860 1.53116 1.54216 1.54501 1.55541 1.56326 1.57611 1.58689 1.60035 1.61044 1.61432 1.62277 1.63793 1.64260 1.65845 1.68442 1.68869 1.69661 1.70610 1.72372 1.73084 1.74232 1.74865 1.75786 1.77117 1.77945 1.78634 1.79842 1.81521 1.81702 1.83982 1.85215 1.85558 1.87513 1.90061 2.01043 2.02985 2.04448 2.04691 2.05303 2.05780 2.16110 2.19914 2.22046 2.22849 2.24850 2.28102 2.28746 2.30271 2.31633 2.33051 2.34076 2.34609 2.36198 2.37216 2.39921 2.40643 2.41984 2.43964 2.45197 2.47223 2.50603 2.51178 2.54097 2.55586 2.58002 2.59573 2.60287 2.62314 2.66297 2.68862 2.69962 2.70247 2.71965 2.72206 2.73311 2.74396 2.75156 2.76346 2.77337 2.78661 2.79288 2.80447 2.82818 2.83105 2.84945 2.86450 2.87230 2.89373 2.90741 2.93678 3.06345 3.06852 3.07400 3.07790 3.08080 3.08873 3.08970 3.09553 3.10030 3.10691 3.11084 3.11950 3.12094 3.13148 3.13467 3.13981 3.14143 3.15175 3.15326 3.16412 3.16878 3.17266 3.17985 3.18136 3.19482 3.19740 3.22136 3.23289 3.29853 3.29954 3.30467 3.31071 3.32075 3.32569 3.32739 3.34283 3.34659 3.34942 3.37259 3.38509 3.39080 3.40755 3.68153 3.69447 3.70165 3.71714 3.72406 3.72924 3.73738 3.74012 3.74195 3.75341 3.76186 3.77739 3.79143 3.80287 3.90369 3.91470 3.91904 3.92552 3.93182 3.93564 3.94017 3.94606 3.95101 3.96900 3.98619 3.99577 4.00689 4.02113 5.00217 5.01300 5.02128 5.03085 5.03173 5.03713 5.04783 5.05904 5.06012 5.06717 5.08929 5.11363 5.12489 5.17998 5.35546 5.37422 5.39100 5.40973 5.42652 5.44615 5.44987 5.45668 5.47211 5.48507 5.50004 5.50627 5.54657 5.57349 5.64643 5.65636 5.66429 5.67743 5.68193 5.68651 5.69922 5.70422 5.71894 5.74635 5.76952 5.77822 5.78228 5.81433 49.87669 49.88346 49.90686 49.90955 49.92306 49.92727 49.92895 49.93810 49.94653 49.95403 49.95974 49.96512 49.96953 49.99328 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 -0.751185 0.390774 0.386994 -0.847079 0.435398 -0.799127 0.407754 0.390574 0.389625 -0.727043 0.316564 -0.775696 0.394104 -0.809706 0.468475 0.351684 -0.761939 0.390008 0.360503 -0.807723 0.401048 0.410822 -0.765021 0.419724 0.338177 -0.717203 0.380158 0.344855 -0.727579 0.320372 0.401010 -0.771242 0.350841 0.430436 -0.713509 0.360011 0.368777 -0.774953 0.407598 0.396083 0.359177 0.377460 -0.00000 5.0640 -6.3573 -3.5309 8.8615 -94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377 3.3777 13.5766 -16.9543 5.1881 0.5965 -3.8377 42.8945 -83.3733 -26.3827 57.9098 14.6669 -45.3766 33.5371 -44.3495 5.4840 -39.5264 -2472.9879 -2010.7420 -1162.4725 -148.6943 -59.3414 256.8096 3.4607 -4.5005 16.7987 -933.9785 -773.1565 -670.9316 -189.0515 77.3267 -3.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF256 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742994 RMSD=7.770e-09 Dipole=0.6564164,3.1468141,-1.3496493 Quadrupole=2.2587274,-0.3954554,-1.863272,-10.8721367,-4.5428384,-3.6811183 PG=C01 [X(H28O14)] 0 1.1178872744 2.6989502803 -1.6871325089 0 2.5049747058 -2.3682818537 1.1005144924 0 -0.7121435399 -2.6330631409 1.9096218239 0 -0.2104457258 -1.7430840284 -0.9396098697 0 -0.3719140249 -2.3442058691 -0.177114633 0 0.8442577449 0.508356336 2.2568890828 0 1.3523299944 0.0326399321 1.5639230619 0 -0.79293989 -0.9623183663 -0.8235380811 0 0.096454375 -0.0854627238 2.4792130687 0 2.4390843207 -3.1814551293 1.6453875077 0 2.8775304617 -3.867873451 1.1279383345 0 -0.3653998328 -3.335169117 1.320279227 0 0.6000667539 -3.3481909052 1.4851388734 0 -0.2868949709 2.4710155117 0.8216384843 0 0.1644421363 1.787685517 1.3876749117 0 0.0395489828 3.3286897641 1.1234025881 0 -0.5956975909 1.387307875 -3.3564351636 0 0.0086546681 1.9782466867 -2.8443311486 0 -0.9617331601 1.9192554751 -4.0733423717 0 2.138170819 -0.845771364 0.2156937697 0 1.3257421067 -1.1405370511 -0.2565431681 0 2.6264691102 -0.3205048733 -0.4494269351 0 -1.3274249825 -1.1706334562 2.7737710694 0 -2.0963239126 -0.8031791938 2.2703711247 0 -1.6297109328 -1.279553697 3.6838751191 0 -3.3340632787 -0.0905367281 1.2775282446 0 -3.2804180792 0.8388826762 1.5913835324 0 -2.9159163883 -0.0433844778 0.3991148824 0 -2.8407848057 2.5396147329 2.0200762199 0 -3.3907799481 3.1548221314 1.5194385659 0 -1.9667948659 2.559397537 1.5755169559 0 -1.697857249 0.6111522561 -0.9229670799 0 -1.2659568879 1.2968700261 -0.3852575677 0 -1.4868726441 0.8565732716 -1.8473329176 0 1.0890782575 -0.8508036853 -3.3063835666 0 0.7067250766 -1.3123240876 -2.5370309392 0 0.4683411395 -0.1113590404 -3.4662152149 0 2.9853032275 0.6281546364 -1.984844856 0 2.4088000822 0.0708473534 -2.5613175557 0 1.8429243844 2.0427158408 -1.7258514625 0 3.842352676 0.6842634565 -2.4244612942 0 0.6799640148 2.5574821282 -0.8257844439 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1179,2.6989,-1.6871;2.505,-2.3683,1.1005;-.7121,-2.6331,1.9096;-.2104,-1.7431,-.9396;-.3719,-2.3442,-.1771;.8443,.5084,2.2569;1.3523,.0326,1.5639;-.7929,-.9623,-.8235;.0965,-.0855,2.4792;2.4391,-3.1815,1.6454;2.8775,-3.8679,1.1279;-.3654,-3.3352,1.3203;.6001,-3.3482,1.4851;-.2869,2.471,.8216;.1644,1.7877,1.3877;.0395,3.3287,1.1234;-.5957,1.3873,-3.3564;.0087,1.9782,-2.8443;-.9617,1.9193,-4.0733;2.1382,-.8458,.2157;1.3257,-1.1405,-.2565;2.6265,-.3205,-.4494;-1.3274,-1.1706,2.7738;-2.0963,-.8032,2.2704;-1.6297,-1.2796,3.6839;-3.3341,-.0905,1.2775;-3.2804,.8389,1.5914;-2.9159,-.0434,.3991;-2.8408,2.5396,2.0201;-3.3908,3.1548,1.5194;-1.9668,2.5594,1.5755;-1.6979,.6112,-.923;-1.266,1.2969,-.3853;-1.4869,.8566,-1.8473;1.0891,-.8508,-3.3064;.7067,-1.3123,-2.537;.4683,-.1114,-3.4662;2.9853,.6282,-1.9848;2.4088,.0708,-2.5613;1.8429,2.0427,-1.7259;3.8424,.6843,-2.4245;.68,2.5575,-.8258; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF256/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 CONF256 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.4427161167 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) -0.0459476375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.947422 0.000000 6.687004 3.327854 0.000000 4.696267 3.453475 3.026861 0.000000 5.471114 3.147921 2.133932 0.984286 0.000000 4.519832 3.517134 3.522995 4.049566 3.942152 0.000000 4.211121 2.703287 3.389326 3.444291 3.413741 0.982164 0.000000 4.219235 4.068778 3.204384 0.981003 1.582637 3.785807 3.360371 0.000000 5.114168 3.593472 2.732862 3.811856 3.518148 0.980438 1.558502 3.531014 0.000000 6.886975 0.981060 3.209484 3.971288 3.453145 4.065970 3.393829 4.633157 3.970938 0.000000 7.358270 1.545421 3.875764 4.280781 3.818850 4.955816 4.210739 5.071771 4.885382 0.964966 0.000000 6.903279 3.036810 0.980055 2.768726 1.795617 4.136810 3.788416 3.226324 3.480952 2.827447 3.292015 0.000000 6.848311 2.176426 1.553541 3.018726 2.171594 3.940582 3.464408 3.600395 3.447782 1.853501 2.363155 0.979527 0.000000 2.884320 5.593845 5.236045 4.567984 4.918444 2.681694 3.030465 3.840634 3.070845 6.329293 7.091468 5.828086 5.923689 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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:2.4455,-1.9529,-1.2639;.0724,3.4907,-.937;-2.3972,2.1482,.8443;.3621,1.1471,1.5829;-.4519,1.7002,1.5984;-1.304,.4483,-2.0413;-.5372,.9818,-1.7378;.0785,.2142,1.4753;-1.9951,.5821,-1.3589;-.5464,4.229,-.7512;.0031,4.9322,-.3842;-1.8416,2.8021,1.3178;-1.4502,3.3577,.6125;-.4186,-2.0429,-1.5921;-.7497,-1.1325,-1.8215;-.3437,-2.5207,-2.4284;2.656,-2.0948,1.4526;2.6661,-2.165,.4668;3.1322,-2.863,1.7902;.8515,1.8729,-1.0419;.7444,1.5953,-.1031;1.7521,1.5747,-1.2802;-3.198,.7751,-.0144;-3.145,-.0318,.5563;-4.1279,.8745,-.2532;-2.8898,-1.4649,1.5085;-2.9623,-2.1449,.8031;-1.9328,-1.4457,1.6886;-2.7884,-3.2347,-.6293;-2.5763,-4.1291,-.3349;-1.942,-2.869,-.9634;-.0724,-1.5851,1.2652;-.1619,-1.8207,.3258;.842,-1.8485,1.497;3.1634,.6592,1.5442;2.2461,.9807,1.6233;3.0781,-.3116,1.6329;3.366,.695,-1.1921;3.4296,.7403,-.2076;2.7646,-1.0324,-1.3572;4.2052,1.0227,-1.5376;1.4759,-1.908,-1.3711; 0.3322522 0.3066443 0.2198038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.53D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 487 487 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74299398820 -1070.74299399 1 1.067079839114e+03 -5.117003152405e+03 1.685769983872e+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. PT11733.300S Tue Nov 5 09:45:32 2024 -19.13202 -19.12947 -19.12911 -19.12814 -19.12552 -19.12379 -19.12277 -19.11923 -19.11744 -19.11730 -19.11698 -19.11590 -19.11311 -19.11106 -1.03103 -1.02481 -1.02207 -1.01979 -1.01626 -1.01388 -1.01093 -1.00681 -1.00524 -1.00244 -0.99827 -0.99434 -0.99227 -0.98758 -0.54842 -0.54628 -0.54228 -0.53755 -0.53676 -0.53468 -0.53304 -0.52922 -0.52679 -0.52510 -0.52370 -0.52196 -0.51742 -0.51545 -0.44509 -0.43542 -0.43181 -0.42131 -0.41570 -0.40611 -0.40273 -0.40135 -0.39675 -0.39182 -0.38515 -0.38260 -0.37624 -0.36537 -0.33166 -0.32981 -0.32840 -0.32781 -0.32618 -0.32352 -0.32239 -0.32228 -0.32089 -0.31916 -0.31765 -0.31647 -0.31497 -0.31144 -0.00116 0.02918 0.03099 0.04622 0.05750 0.06255 0.07048 0.08280 0.08458 0.10096 0.10515 0.10622 0.11138 0.11653 0.11726 0.12551 0.12814 0.13797 0.14368 0.14654 0.14898 0.15967 0.16102 0.16500 0.16644 0.16945 0.17583 0.18017 0.18366 0.18816 0.19078 0.19644 0.19859 0.20580 0.20822 0.21343 0.21860 0.22152 0.22768 0.22933 0.23092 0.23640 0.24112 0.24397 0.25138 0.25253 0.25728 0.26032 0.26376 0.26674 0.26983 0.27215 0.27594 0.27844 0.28000 0.28562 0.28704 0.29084 0.29317 0.29709 0.29907 0.30379 0.30899 0.31365 0.31884 0.32515 0.33239 0.35321 0.36631 0.37724 0.38623 0.39812 0.42376 0.42696 0.45109 0.46315 0.47001 0.47557 0.48069 0.48165 0.49651 0.50777 0.51388 0.51682 0.52207 0.54011 0.54645 0.55555 0.56010 0.56374 0.56691 0.57710 0.58333 0.58817 0.59274 0.60113 0.60991 0.61069 0.61451 0.62470 0.62983 0.64823 0.65275 0.65374 0.66855 0.67452 0.68811 0.69144 0.69870 0.70552 0.70990 0.73440 0.94557 0.95108 0.96220 0.96604 0.96860 0.97667 0.98713 0.98870 0.99388 1.00128 1.01247 1.01492 1.02182 1.02689 1.03687 1.04012 1.04595 1.04641 1.05617 1.06359 1.06923 1.07426 1.07779 1.07991 1.08597 1.09160 1.09900 1.09964 1.10815 1.11097 1.11285 1.11811 1.12960 1.13867 1.14453 1.15196 1.15758 1.16195 1.17834 1.18501 1.19599 1.21131 1.23852 1.25395 1.26092 1.26994 1.28197 1.28942 1.29687 1.30442 1.31135 1.31519 1.32005 1.32832 1.33047 1.34878 1.35287 1.35593 1.36167 1.37170 1.37630 1.39030 1.39775 1.40381 1.41237 1.41825 1.42487 1.43796 1.43935 1.45919 1.46222 1.47703 1.48434 1.49164 1.50287 1.51119 1.51410 1.51860 1.53116 1.54216 1.54501 1.55541 1.56326 1.57611 1.58689 1.60035 1.61044 1.61432 1.62277 1.63793 1.64260 1.65845 1.68442 1.68869 1.69661 1.70610 1.72372 1.73084 1.74232 1.74865 1.75786 1.77117 1.77945 1.78634 1.79842 1.81521 1.81702 1.83982 1.85215 1.85558 1.87513 1.90061 2.01043 2.02985 2.04448 2.04691 2.05303 2.05780 2.16110 2.19914 2.22046 2.22849 2.24850 2.28102 2.28746 2.30271 2.31633 2.33051 2.34076 2.34609 2.36198 2.37216 2.39921 2.40643 2.41984 2.43964 2.45197 2.47223 2.50603 2.51178 2.54097 2.55586 2.58002 2.59573 2.60287 2.62314 2.66297 2.68862 2.69962 2.70247 2.71965 2.72206 2.73311 2.74396 2.75156 2.76346 2.77337 2.78661 2.79288 2.80447 2.82818 2.83105 2.84945 2.86450 2.87230 2.89373 2.90741 2.93678 3.06345 3.06852 3.07400 3.07790 3.08080 3.08873 3.08970 3.09553 3.10030 3.10691 3.11084 3.11950 3.12094 3.13148 3.13467 3.13981 3.14143 3.15175 3.15326 3.16412 3.16878 3.17266 3.17985 3.18136 3.19482 3.19740 3.22136 3.23289 3.29853 3.29954 3.30467 3.31071 3.32075 3.32569 3.32739 3.34283 3.34659 3.34942 3.37259 3.38509 3.39080 3.40755 3.68153 3.69447 3.70165 3.71714 3.72406 3.72924 3.73738 3.74012 3.74195 3.75341 3.76186 3.77739 3.79143 3.80287 3.90369 3.91470 3.91904 3.92552 3.93182 3.93564 3.94017 3.94606 3.95101 3.96900 3.98619 3.99577 4.00689 4.02113 5.00217 5.01300 5.02128 5.03085 5.03173 5.03713 5.04783 5.05904 5.06012 5.06717 5.08929 5.11363 5.12489 5.17998 5.35546 5.37422 5.39100 5.40973 5.42652 5.44615 5.44987 5.45668 5.47211 5.48507 5.50004 5.50627 5.54657 5.57349 5.64643 5.65636 5.66429 5.67743 5.68193 5.68651 5.69922 5.70422 5.71894 5.74635 5.76952 5.77822 5.78228 5.81433 49.87669 49.88346 49.90686 49.90955 49.92306 49.92727 49.92895 49.93810 49.94653 49.95403 49.95974 49.96512 49.96953 49.99328 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 -0.751185 0.390774 0.386994 -0.847079 0.435398 -0.799127 0.407754 0.390574 0.389625 -0.727043 0.316564 -0.775696 0.394104 -0.809706 0.468475 0.351684 -0.761939 0.390008 0.360503 -0.807723 0.401048 0.410822 -0.765021 0.419724 0.338177 -0.717203 0.380158 0.344855 -0.727579 0.320372 0.401010 -0.771242 0.350841 0.430436 -0.713509 0.360011 0.368777 -0.774953 0.407598 0.396083 0.359177 0.377460 -0.00000 5.0640 -6.3573 -3.5309 8.8615 -94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377 3.3777 13.5766 -16.9543 5.1881 0.5965 -3.8377 42.8945 -83.3733 -26.3827 57.9098 14.6669 -45.3766 33.5371 -44.3495 5.4840 -39.5264 -2472.9879 -2010.7420 -1162.4725 -148.6943 -59.3414 256.8096 3.4607 -4.5005 16.7987 -933.9785 -773.1565 -670.9316 -189.0515 77.3267 -3.0298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF256 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742994 RMSD=7.770e-09 Dipole=0.6564164,3.1468141,-1.3496493 Quadrupole=2.2587274,-0.3954554,-1.863272,-10.8721367,-4.5428384,-3.6811183 PG=C01 [X(H28O14)] 0 1.1178872744 2.6989502803 -1.6871325089 0 2.5049747058 -2.3682818537 1.1005144924 0 -0.7121435399 -2.6330631409 1.9096218239 0 -0.2104457258 -1.7430840284 -0.9396098697 0 -0.3719140249 -2.3442058691 -0.177114633 0 0.8442577449 0.508356336 2.2568890828 0 1.3523299944 0.0326399321 1.5639230619 0 -0.79293989 -0.9623183663 -0.8235380811 0 0.096454375 -0.0854627238 2.4792130687 0 2.4390843207 -3.1814551293 1.6453875077 0 2.8775304617 -3.867873451 1.1279383345 0 -0.3653998328 -3.335169117 1.320279227 0 0.6000667539 -3.3481909052 1.4851388734 0 -0.2868949709 2.4710155117 0.8216384843 0 0.1644421363 1.787685517 1.3876749117 0 0.0395489828 3.3286897641 1.1234025881 0 -0.5956975909 1.387307875 -3.3564351636 0 0.0086546681 1.9782466867 -2.8443311486 0 -0.9617331601 1.9192554751 -4.0733423717 0 2.138170819 -0.845771364 0.2156937697 0 1.3257421067 -1.1405370511 -0.2565431681 0 2.6264691102 -0.3205048733 -0.4494269351 0 -1.3274249825 -1.1706334562 2.7737710694 0 -2.0963239126 -0.8031791938 2.2703711247 0 -1.6297109328 -1.279553697 3.6838751191 0 -3.3340632787 -0.0905367281 1.2775282446 0 -3.2804180792 0.8388826762 1.5913835324 0 -2.9159163883 -0.0433844778 0.3991148824 0 -2.8407848057 2.5396147329 2.0200762199 0 -3.3907799481 3.1548221314 1.5194385659 0 -1.9667948659 2.559397537 1.5755169559 0 -1.697857249 0.6111522561 -0.9229670799 0 -1.2659568879 1.2968700261 -0.3852575677 0 -1.4868726441 0.8565732716 -1.8473329176 0 1.0890782575 -0.8508036853 -3.3063835666 0 0.7067250766 -1.3123240876 -2.5370309392 0 0.4683411395 -0.1113590404 -3.4662152149 0 2.9853032275 0.6281546364 -1.984844856 0 2.4088000822 0.0708473534 -2.5613175557 0 1.8429243844 2.0427158408 -1.7258514625 0 3.842352676 0.6842634565 -2.4244612942 0 0.6799640148 2.5574821282 -0.8257844439 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1179,2.6989,-1.6871;2.505,-2.3683,1.1005;-.7121,-2.6331,1.9096;-.2104,-1.7431,-.9396;-.3719,-2.3442,-.1771;.8443,.5084,2.2569;1.3523,.0326,1.5639;-.7929,-.9623,-.8235;.0965,-.0855,2.4792;2.4391,-3.1815,1.6454;2.8775,-3.8679,1.1279;-.3654,-3.3352,1.3203;.6001,-3.3482,1.4851;-.2869,2.471,.8216;.1644,1.7877,1.3877;.0395,3.3287,1.1234;-.5957,1.3873,-3.3564;.0087,1.9782,-2.8443;-.9617,1.9193,-4.0733;2.1382,-.8458,.2157;1.3257,-1.1405,-.2565;2.6265,-.3205,-.4494;-1.3274,-1.1706,2.7738;-2.0963,-.8032,2.2704;-1.6297,-1.2796,3.6839;-3.3341,-.0905,1.2775;-3.2804,.8389,1.5914;-2.9159,-.0434,.3991;-2.8408,2.5396,2.0201;-3.3908,3.1548,1.5194;-1.9668,2.5594,1.5755;-1.6979,.6112,-.923;-1.266,1.2969,-.3853;-1.4869,.8566,-1.8473;1.0891,-.8508,-3.3064;.7067,-1.3123,-2.537;.4683,-.1114,-3.4662;2.9853,.6282,-1.9848;2.4088,.0708,-2.5613;1.8429,2.0427,-1.7259;3.8424,.6843,-2.4245;.68,2.5575,-.8258; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF256/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 CONF256 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1293.4427161167 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) -0.0459476375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.947422 0.000000 6.687004 3.327854 0.000000 4.696267 3.453475 3.026861 0.000000 5.471114 3.147921 2.133932 0.984286 0.000000 4.519832 3.517134 3.522995 4.049566 3.942152 0.000000 4.211121 2.703287 3.389326 3.444291 3.413741 0.982164 0.000000 4.219235 4.068778 3.204384 0.981003 1.582637 3.785807 3.360371 0.000000 5.114168 3.593472 2.732862 3.811856 3.518148 0.980438 1.558502 3.531014 0.000000 6.886975 0.981060 3.209484 3.971288 3.453145 4.065970 3.393829 4.633157 3.970938 0.000000 7.358270 1.545421 3.875764 4.280781 3.818850 4.955816 4.210739 5.071771 4.885382 0.964966 0.000000 6.903279 3.036810 0.980055 2.768726 1.795617 4.136810 3.788416 3.226324 3.480952 2.827447 3.292015 0.000000 6.848311 2.176426 1.553541 3.018726 2.171594 3.940582 3.464408 3.600395 3.447782 1.853501 2.363155 0.979527 0.000000 2.884320 5.593845 5.236045 4.567984 4.918444 2.681694 3.030465 3.840634 3.070845 6.329293 7.091468 5.828086 5.923689 0.000000 3.345729 4.778349 4.536943 4.245366 4.450705 1.689487 2.126576 3.656305 2.169046 5.471085 6.278030 5.150623 5.155240 0.995511 0.000000 3.075466 6.207603 6.060172 5.481004 5.834586 3.144301 3.575108 4.785015 3.673948 6.957889 7.735934 6.679054 6.710124 0.966040 1.568481 0.000000 2.728250 6.601744 6.626334 3.973514 4.907377 5.861351 5.462587 3.460522 6.058293 7.423054 7.732390 6.650300 6.877183 4.327364 4.821275 4.923561 0.000000 1.757532 6.378537 6.662117 4.186200 5.093375 5.374129 5.002355 3.656922 5.710230 7.258587 7.628007 6.761382 6.889486 3.710728 4.239158 4.191368 0.988282 0.000000 3.259869 7.561074 7.522085 4.878262 5.805651 6.732315 6.379104 4.346629 6.933588 8.383715 8.676643 7.553525 7.815493 4.971990 5.577481 5.476790 0.964835 1.567036 0.000000 4.150515 1.798747 3.766709 2.766929 2.949598 2.770262 1.790775 3.112073 3.141687 2.754994 3.242213 3.699335 3.199900 4.153214 3.493457 4.759651 5.022030 4.676929 5.970813 0.000000 4.102615 2.177051 3.327594 1.785922 2.082586 3.044342 2.165906 2.200468 3.179417 3.003701 3.429752 3.187905 2.904100 4.099559 3.553387 4.851034 4.437484 4.261241 5.400262 0.984853 0.000000 3.595114 2.571083 4.696740 3.211245 3.627647 3.344762 2.408676 3.499177 3.877261 3.550830 3.890365 4.601232 4.125013 4.230353 3.725720 4.741579 4.663655 4.227621 5.569963 0.978124 1.549693 0.000000 6.391627 4.349878 1.806661 3.919763 3.316323 2.793274 3.176899 3.642760 1.814330 4.416248 5.259802 2.779091 3.180810 4.260884 3.591459 4.983597 6.682658 6.577509 7.520911 4.319682 4.027779 5.171557 0.000000 6.185297 4.999006 2.322621 3.839783 3.367275 3.219833 3.618132 3.361013 2.316680 5.159140 5.952876 3.210879 3.790013 4.011634 3.550042 4.790598 6.221821 6.190916 6.995831 4.706852 4.267276 5.471293 0.989768 0.000000 7.226722 4.995469 2.412860 4.858579 4.197949 3.369485 3.886980 4.595389 2.420064 4.932317 5.792015 3.377961 3.753080 4.905336 4.230777 5.529770 7.599165 7.477632 8.417422 5.139395 4.927568 6.009911 0.965158 1.562899 0.000000 6.032439 6.270073 3.706541 4.171762 3.996165 4.333150 4.696752 3.410541 3.634904 6.558836 7.271489 4.398003 5.112024 4.006822 3.972328 4.805843 5.581782 5.695907 6.188621 5.625230 5.016938 6.209928 2.726160 1.739424 3.179479 0.000000 5.792548 6.633071 4.330325 4.743122 4.660368 4.191073 4.702461 3.906881 3.611914 6.991333 7.764578 5.098386 5.709732 3.495361 3.578936 4.176162 5.655918 5.638414 6.215515 5.838809 5.343187 6.356131 3.041443 2.135292 3.404575 0.982448 0.000000 5.305130 5.939964 3.720844 3.464208 3.478185 4.230207 4.424984 2.616553 3.661005 6.330617 6.980109 4.264918 4.946042 3.662306 3.717348 4.542054 4.640523 4.812489 5.260576 5.120670 4.430045 5.613809 3.071317 2.179592 3.737926 0.974002 1.527338 0.000000 5.425852 7.315066 5.594632 5.832661 5.897006 4.214455 4.906650 4.954124 3.966007 7.794104 8.634289 6.413293 6.840459 2.821934 3.161759 3.118170 5.939285 5.665412 6.406671 6.285430 6.007201 6.646021 4.077285 3.433823 4.338315 2.777120 1.808188 3.050417 0.000000 5.551396 8.089505 6.389597 6.336476 6.498550 5.048085 5.678652 5.402699 4.856070 8.611132 9.421425 7.163280 7.630020 3.254016 3.811303 3.457489 5.891582 5.655349 6.221422 6.947935 6.621918 7.222300 4.953822 4.231464 5.239259 3.254857 2.319683 3.421863 0.965201 0.000000 4.492173 6.671160 5.352329 5.284125 5.446163 3.545850 4.171478 4.419942 3.474039 7.236991 8.060870 6.113553 6.441781 1.843423 2.274422 2.195822 5.251462 4.875981 5.773174 5.504093 5.280792 5.787254 3.969602 3.436062 4.392761 2.996727 2.164724 3.009855 0.980756 1.544477 0.000000 3.587655 5.534917 4.418159 2.784798 3.323938 4.072395 3.977806 1.817848 3.908920 6.172082 6.723248 4.730861 5.172604 2.914370 3.192406 3.819845 2.781895 2.910802 3.489682 4.258437 3.557343 4.448823 4.120419 3.515184 4.980202 2.830498 2.979651 1.913109 3.699561 3.911725 3.179687 0.000000 3.056701 5.464502 4.584491 3.265384 3.755006 3.472132 3.500430 2.349418 3.460087 6.156805 6.792115 5.017534 5.343877 1.947762 2.330286 2.847577 3.047183 2.852359 3.752584 4.066957 3.560116 4.215566 4.008967 3.485983 4.829919 2.994465 2.859181 2.265809 3.132112 3.405103 2.435115 0.972563 0.000000 3.194494 5.918137 5.185796 3.035036 3.778591 4.732870 4.514045 2.199560 4.702484 6.627059 7.086653 5.372353 5.756798 3.342122 3.749545 4.155309 1.831191 2.118669 2.521940 4.504997 3.798666 4.501026 5.048722 4.481261 5.931079 3.751518 3.878387 2.810448 4.429736 4.499107 3.853030 0.979387 1.542832 0.000000 3.901738 4.871165 5.798928 2.843685 3.762589 5.732125 4.956779 3.117523 5.919812 5.636886 5.653714 5.449182 5.425381 5.474336 5.463585 6.180023 2.801806 3.063386 3.530904 3.675003 3.072699 3.287398 6.550577 6.422558 7.512613 6.415172 6.777585 5.515671 7.437065 7.707316 6.693339 3.947784 4.323386 3.417527 0.000000 4.120886 4.192909 4.850800 1.891695 2.792391 5.129860 4.363892 2.303814 5.200031 4.897688 4.967417 4.485554 4.509321 5.155735 5.030651 5.948353 3.107369 3.377809 3.948052 3.137547 2.369244 3.004532 5.688801 5.588151 6.645275 5.689604 6.129340 4.832669 6.941865 7.293825 6.249079 3.476633 3.915290 3.160960 0.975243 0.000000 3.388936 5.486037 6.054103 3.083344 4.063227 5.768820 5.109253 3.049378 5.957104 6.279952 6.404829 5.830832 5.916954 5.062087 5.221013 5.751729 1.841258 2.228117 2.556778 4.109032 3.477979 3.715141 6.579078 6.321752 7.542565 6.079623 6.366746 5.137956 6.933785 7.100528 6.203377 3.417974 3.805680 2.716714 0.978590 1.537052 0.000000 2.804295 4.327677 6.282796 4.114377 4.834638 4.752971 3.951581 4.260676 5.364933 5.290564 5.469488 6.152966 5.791499 4.688258 4.547049 5.062762 3.909110 3.379630 4.648425 2.780730 2.978161 1.840170 6.669309 6.780746 7.554607 7.148006 7.217554 6.399892 7.323686 7.701850 6.397589 4.802069 4.591195 4.480116 2.743985 3.043400 3.012713 0.000000 3.055745 4.400865 6.086109 3.575015 4.387400 5.084715 4.258544 3.786614 5.547822 5.317401 5.416995 5.862075 5.597781 4.946915 4.855844 5.459309 3.375246 3.078793 4.130778 2.936873 2.820009 2.158847 6.630522 6.663729 7.558808 6.909650 7.085338 6.093424 7.392031 7.732955 6.515529 4.454296 4.443220 4.037748 1.773761 2.193356 2.148818 0.987557 0.000000 0.978684 5.280488 6.450422 4.377989 5.152589 4.383357 3.886348 4.097826 5.026119 6.246008 6.644516 6.563326 6.396642 3.348026 3.546321 3.608897 3.005868 2.149348 3.659516 3.492868 3.543930 2.797859 6.373644 6.291788 7.236146 6.353917 6.221085 5.613721 6.017974 6.257823 5.067539 3.902708 3.466788 3.536840 3.382133 3.633903 3.091664 1.836598 2.215059 0.000000 3.467756 4.850986 7.108612 4.951967 5.655284 5.561884 4.746792 5.173019 6.218541 5.785898 5.854261 6.919834 6.485220 5.548003 5.410818 5.834522 4.589024 4.067914 5.227165 3.495091 3.789867 2.527586 7.562332 7.715038 8.432783 8.112089 8.178312 7.360452 8.237753 8.600943 7.298092 5.740536 5.534299 5.363153 3.273337 3.719031 3.619699 0.964855 1.565274 2.516180 0.000000 0.976581 5.595037 6.030105 4.393251 5.055073 3.705238 3.540848 3.815553 4.271844 6.491271 7.066224 6.357807 6.342218 1.912144 2.399532 2.191854 3.066075 2.204700 3.694474 3.846190 3.796895 3.494758 5.557451 5.346775 6.355665 5.248652 4.947819 4.603829 4.527131 4.735804 3.573735 3.074358 2.360046 2.937998 4.235228 4.231369 3.760236 3.221850 3.490602 1.558070 4.008169 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4455,-1.9529,-1.2639;.0724,3.4907,-.937;-2.3972,2.1482,.8443;.3621,1.1471,1.5829;-.4519,1.7002,1.5984;-1.304,.4483,-2.0413;-.5372,.9818,-1.7378;.0785,.2142,1.4753;-1.9951,.5821,-1.3589;-.5464,4.229,-.7512;.0031,4.9322,-.3842;-1.8416,2.8021,1.3178;-1.4502,3.3577,.6125;-.4186,-2.0429,-1.5921;-.7497,-1.1325,-1.8215;-.3437,-2.5207,-2.4284;2.656,-2.0948,1.4526;2.6661,-2.165,.4668;3.1322,-2.863,1.7902;.8515,1.8729,-1.0419;.7444,1.5953,-.1031;1.7521,1.5747,-1.2802;-3.198,.7751,-.0144;-3.145,-.0318,.5563;-4.1279,.8745,-.2532;-2.8898,-1.4649,1.5085;-2.9623,-2.1449,.8031;-1.9328,-1.4457,1.6886;-2.7884,-3.2347,-.6293;-2.5763,-4.1291,-.3349;-1.942,-2.869,-.9634;-.0724,-1.5851,1.2652;-.1619,-1.8207,.3258;.842,-1.8485,1.497;3.1634,.6592,1.5442;2.2461,.9807,1.6233;3.0781,-.3116,1.6329;3.366,.695,-1.1921;3.4296,.7403,-.2076;2.7646,-1.0324,-1.3572;4.2052,1.0227,-1.5376;1.4759,-1.908,-1.3711; 0.3322522 0.3066443 0.2198038 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.20D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 864 861 864 864 864 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75392438066 -1070.78068706795 -0.026762687285 -1070.78079872059 -0.000111652648 -1070.78081866546 -0.000019944867 -1070.78082917350 -0.000010508038 -1070.78082926042 -0.000000086918 -1070.78082927976 -0.000000019347 -1070.78082928017 -0.000000000411 -1070.78082928025 -0.000000000075 -1070.78082928 9 1.066981895550e+03 -5.117346956562e+03 1.686173896301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.90710 1.94032 1.96481 1.99586 2.00307 2.01673 2.06000 2.08238 2.10373 2.11201 2.13153 2.14608 2.16518 2.17060 2.19077 2.20135 2.21839 2.22467 2.23596 2.24740 2.25915 2.26709 2.28641 2.29552 2.30415 2.31610 2.33277 2.34026 2.35588 2.37869 2.38461 2.40056 2.71047 2.72054 2.73172 2.73184 2.73796 2.75013 2.75369 2.75837 2.78076 2.79120 2.79772 2.81734 2.83379 2.84074 2.84480 2.86043 2.86451 2.87374 2.89923 2.91218 2.91828 2.95814 2.96265 3.01622 3.02259 3.04311 3.08047 3.10944 3.13112 3.13313 3.14880 3.15387 3.16329 3.18206 3.19294 3.19693 3.20566 3.21039 3.22736 3.23285 3.23922 3.24401 3.26244 3.27308 3.28341 3.28699 3.29941 3.30258 3.31690 3.32126 3.32881 3.33093 3.34373 3.35143 3.35791 3.36446 3.37129 3.38485 3.38673 3.39595 3.39903 3.40570 3.41975 3.43071 3.43541 3.44854 3.46545 3.46849 3.47498 3.47695 3.48104 3.48325 3.48499 3.49860 3.50322 3.51194 3.51994 3.52407 3.52744 3.52962 3.54245 3.54785 3.55351 3.56122 3.56897 3.57410 3.58320 3.58474 3.59394 3.60952 3.61640 3.62773 3.63555 3.64115 3.65437 3.66893 3.70454 3.72447 3.81052 3.82450 3.83098 3.83925 3.84886 3.86980 3.89896 3.92831 3.93821 3.95270 3.97993 3.99657 4.01636 4.02575 4.04047 4.04933 4.05699 4.06796 4.07380 4.07722 4.10630 4.12828 4.13370 4.14840 4.15425 4.16118 4.16760 4.17788 4.18470 4.19234 4.20251 4.20910 4.21786 4.22917 4.23240 4.24018 4.25076 4.25631 4.26174 4.27769 4.28914 4.31621 4.33665 4.34896 4.35319 4.35995 4.36761 4.37559 4.38161 4.40183 4.41091 4.42832 4.44057 4.45070 4.47364 4.50706 4.64149 4.64692 4.65127 4.65541 4.65971 4.70244 4.72155 4.72800 4.74660 4.75542 4.78084 4.79706 4.80418 4.81252 4.86015 4.86426 4.87544 4.87919 4.88873 4.89015 4.89890 4.91661 4.93084 4.93385 4.94861 4.96196 4.98978 5.01794 5.02223 5.02705 5.03561 5.03669 5.04226 5.04627 5.05290 5.06548 5.08875 5.10397 5.14325 5.15655 5.16944 5.17705 5.17828 5.19840 5.20906 5.21075 5.21398 5.22699 5.24164 5.25211 5.25834 5.26062 5.26428 5.27413 5.27449 5.28202 5.28624 5.28841 5.29864 5.30220 5.31371 5.32336 5.32785 5.33321 5.33513 5.34624 5.35294 5.35786 5.36067 5.37275 5.37752 5.38176 5.38717 5.39774 5.39825 5.40398 5.41072 5.41552 5.41746 5.42347 5.43295 5.44416 5.45139 5.45690 5.46137 5.46433 5.47161 5.48176 5.48651 5.49848 5.52064 5.52602 5.52980 5.53980 5.55002 5.56172 5.57518 5.57846 5.57938 5.58495 5.58789 5.59535 5.59852 5.59892 5.60270 5.60787 5.61145 5.61355 5.62334 5.62894 5.63281 5.64893 5.65685 5.68329 5.68540 5.69884 5.71384 5.72130 5.73800 5.74505 5.74975 5.75666 5.76535 5.78708 5.80096 5.82065 5.82665 5.85120 5.86407 5.87534 5.87933 5.89789 5.90834 5.91222 5.92211 5.95753 5.95926 5.96827 6.00088 6.01817 6.94096 6.94737 6.95195 6.96281 6.96622 6.97007 6.98379 6.99516 7.00246 7.00900 7.01540 7.02319 7.02390 7.02768 7.04075 7.05147 7.05539 7.06783 7.08253 7.08583 7.09257 7.09713 7.11730 7.12766 7.14333 7.16106 7.16661 7.20564 14.35826 14.35989 14.36380 14.36518 14.37875 14.37964 14.38260 14.38441 14.38652 14.38889 14.39119 14.39723 14.40050 14.40191 14.40498 14.40641 14.40981 14.41261 14.41723 14.42745 14.42870 14.43259 14.43525 14.43666 14.44722 14.45182 14.45699 14.45988 14.46526 14.46737 14.47290 14.47732 14.48130 14.50002 14.50339 14.51823 14.52943 14.53386 14.54116 14.54526 14.55485 14.58315 14.66645 14.67467 14.67718 14.67972 14.68303 14.68746 14.69202 14.70397 14.70860 14.71146 14.71549 14.72117 14.74901 14.76784 15.05662 15.05697 15.06235 15.06945 15.07143 15.07450 15.07629 15.08233 15.08725 15.09290 15.09633 15.10034 15.11401 15.12927 50.00794 50.01159 50.02874 50.03187 50.04372 50.05195 50.05729 50.06249 50.07257 50.08194 50.08895 50.10349 50.13525 50.14993 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 -0.839808 0.449077 0.446940 -0.898916 0.460808 -0.926295 0.458811 0.416826 0.436887 -0.766441 0.290473 -0.868191 0.428335 -0.868627 0.550206 0.332547 -0.751107 0.448584 0.319398 -0.899118 0.519067 0.406513 -0.785434 0.490140 0.303393 -0.792587 0.432499 0.341750 -0.784349 0.294732 0.484363 -0.749374 0.367748 0.408814 -0.765497 0.359347 0.385561 -0.759719 0.454385 0.419527 0.319699 0.429032 -0.00000 4.8553 -6.1657 -3.4208 8.5611 -92.5611 -83.4575 -112.6933 4.9404 0.6133 -3.6529 3.6762 12.7798 -16.4560 4.9404 0.6133 -3.6529 40.4793 -80.1071 -25.4278 55.8056 13.4134 -44.0057 32.7107 -42.7211 5.5437 -38.4428 -2446.2828 -2004.5413 -1149.8887 -138.9866 -57.7110 244.0811 5.3795 -4.8461 16.7917 -921.9641 -759.5144 -662.4328 -183.9180 76.3870 -4.6061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF256 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7808293 RMSD=3.211e-09 Dipole=0.6236325,3.0475184,-1.2916501 Quadrupole=2.1011555,-0.5146061,-1.5865494,-10.3669483,-4.5639031,-3.5904096 PG=C01 [X(H28O14)] 0 1.1178872744 2.6989502803 -1.6871325089 0 2.5049747058 -2.3682818537 1.1005144924 0 -0.7121435399 -2.6330631409 1.9096218239 0 -0.2104457258 -1.7430840284 -0.9396098697 0 -0.3719140249 -2.3442058691 -0.177114633 0 0.8442577449 0.508356336 2.2568890828 0 1.3523299944 0.0326399321 1.5639230619 0 -0.79293989 -0.9623183663 -0.8235380811 0 0.096454375 -0.0854627238 2.4792130687 0 2.4390843207 -3.1814551293 1.6453875077 0 2.8775304617 -3.867873451 1.1279383345 0 -0.3653998328 -3.335169117 1.320279227 0 0.6000667539 -3.3481909052 1.4851388734 0 -0.2868949709 2.4710155117 0.8216384843 0 0.1644421363 1.787685517 1.3876749117 0 0.0395489828 3.3286897641 1.1234025881 0 -0.5956975909 1.387307875 -3.3564351636 0 0.0086546681 1.9782466867 -2.8443311486 0 -0.9617331601 1.9192554751 -4.0733423717 0 2.138170819 -0.845771364 0.2156937697 0 1.3257421067 -1.1405370511 -0.2565431681 0 2.6264691102 -0.3205048733 -0.4494269351 0 -1.3274249825 -1.1706334562 2.7737710694 0 -2.0963239126 -0.8031791938 2.2703711247 0 -1.6297109328 -1.279553697 3.6838751191 0 -3.3340632787 -0.0905367281 1.2775282446 0 -3.2804180792 0.8388826762 1.5913835324 0 -2.9159163883 -0.0433844778 0.3991148824 0 -2.8407848057 2.5396147329 2.0200762199 0 -3.3907799481 3.1548221314 1.5194385659 0 -1.9667948659 2.559397537 1.5755169559 0 -1.697857249 0.6111522561 -0.9229670799 0 -1.2659568879 1.2968700261 -0.3852575677 0 -1.4868726441 0.8565732716 -1.8473329176 0 1.0890782575 -0.8508036853 -3.3063835666 0 0.7067250766 -1.3123240876 -2.5370309392 0 0.4683411395 -0.1113590404 -3.4662152149 0 2.9853032275 0.6281546364 -1.984844856 0 2.4088000822 0.0708473534 -2.5613175557 0 1.8429243844 2.0427158408 -1.7258514625 0 3.842352676 0.6842634565 -2.4244612942 0 0.6799640148 2.5574821282 -0.8257844439