Gaussian 16 GINC-HUMERA LAMSABHI Optimization 15-agua/ CONF166 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.802,1.8179,1.0378;-1.5499,3.2968,.1766;.2242,3.5983,-.9635;2.1984,1.2972,-1.6282;2.6618,.4397,-1.6535;3.1294,-1.3485,-1.597;3.8039,-1.7001,-2.1866;1.2593,1.0433,-1.7096;2.2684,-1.6998,-1.931;-2.4857,2.9882,.2371;-3.023,3.7835,.3032;.0725,3.792,-.0325;.6717,3.1778,.4343;-2.8965,1.1342,-1.8092;-2.7993,1.8642,-1.1675;-3.2947,.4178,-1.2808;-2.0004,-2.9109,-.1556;-1.7373,-2.8885,-1.0808;-1.1741,-2.7596,.3388;-2.7763,.8234,1.9588;-2.7307,1.6569,1.4519;-3.2227,.2055,1.3474;-3.7479,-.8579,-.0199;-4.6258,-1.2515,-.0074;-3.1136,-1.6121,-.0508;2.9284,-2.196,1.0378;3.0543,-1.953,.0996;3.1573,-1.3791,1.5303;-.3657,.1781,-1.4728;-1.2586,.5264,-1.699;-.3579,.1312,-.49;.3309,-2.5319,1.4125;1.3108,-2.4454,1.2515;.2409,-2.9266,2.2855;-.2701,.0988,1.257;-.1069,-.855,1.426;-1.1705,.3188,1.5946;.6705,-2.1876,-2.2872;.5297,-2.8048,-1.5622;.1959,-1.3683,-2.0127;3.6061,.1596,2.3228;2.9979,.7977,1.894;2.0544,1.6332,.1037;4.4665,.3558,1.9396;1.0454,1.2096,1.1965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372114/Gau-474635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372114/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF166/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 15-agua/ CONF166 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 43 44 45 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8685 1.79 0.9851 0.9837 0.9872 1.7091 0.9629 0.975 0.9762 1.77 1.8491 0.9624 0.988 1.8027 1.8561 1.7083 0.962 1.826 1.8188 0.9768 0.9768 0.9752 1.7505 1.85 0.9622 0.9748 1.7138 1.8627 0.9767 0.9772 1.7222 1.81 0.9621 0.986 0.9773 0.981 1.6506 1.7881 0.9848 0.9839 1.7316 1.7495 0.9968 0.9623 1.7331 0.9823 0.9865 1.7228 0.9625 0.9858 0.9803 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 89.1512 92.1123 100.1076 94.8328 103.5358 103.0846 103.3581 93.023 120.7887 96.4977 110.0311 105.8877 118.8919 99.3593 162.3168 105.9731 107.9455 113.4162 117.7604 118.94 92.2995 102.0975 109.9827 103.8192 103.5185 97.1805 95.3268 104.6129 102.6395 113.6965 103.6649 95.5514 96.218 92.2142 120.9653 110.3964 119.6819 106.6358 105.9368 104.1762 106.7484 106.8254 126.8464 98.2075 95.3124 104.6821 122.5655 105.4448 135.3808 113.4048 85.3338 105.9052 99.5327 111.4793 101.4251 106.9633 89.5016 108.0158 120.3543 124.413 99.3785 98.9153 104.6439 102.1464 102.908 104.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 189.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7116 165.8973 172.3598 173.3996 175.6448 167.5772 181.8559 174.3665 167.7049 179.7965 173.6216 178.8713 174.5927 179.3 176.352 169.1991 172.8982 170.2327 175.6638 170.6833 179.0186 170.5079 176.8433 179.5605 185.2447 188.4971 170.1527 177.8013 175.4022 190.9185 181.5435 178.2078 176.7959 183.9044 171.567 182.8944 181.9683 176.099 184.9362 178.4922 183.9549 184.2479 172.5654 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 42 42 45 45 43 43 45 45 13 13 13 42 42 42 43 43 43 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 45 -168.4616 -65.0351 20.334 123.7605 -77.0897 26.3368 110.4242 4.7838 6.9434 -98.697 68.5487 169.9674 -40.1897 -122.1293 -20.7105 129.1323 -20.8189 80.5998 -129.5573 -56.3571 49.7455 47.923 154.0255 126.3447 15.0547 -85.6275 -139.705 109.0049 8.3228 -31.5692 79.3225 114.1109 -134.9974 -131.2831 -20.3914 -127.1913 -21.3761 107.5677 -146.617 -16.6344 89.1809 -106.4751 144.2939 19.7169 -89.514 119.6641 10.4332 45.8102 -58.6555 159.823 44.4769 -62.0005 129.8855 34.0798 -108.1834 156.0109 15.5684 -80.2373 -125.773 -29.4839 105.929 -157.7819 -16.8297 79.4594 -13.8447 112.2317 -120.9996 83.3869 -150.5368 -23.768 -58.0478 49.9192 165.6529 -161.9279 -53.9609 61.7728 -28.981 -127.734 103.1424 83.1166 -15.6363 -144.76 -4.8061 -153.9352 94.6177 -117.711 93.1599 -18.2872 15.432 -112.0499 126.3053 -80.1776 152.3405 30.6957 -56.2806 -163.8907 41.035 47.737 -59.8732 145.0525 15.3971 169.7035 -75.4834 125.8679 -79.8257 34.9874 55.6069 -51.9519 -56.5066 -164.0653 -108.3664 138.1387 12.3566 120.4695 6.9746 -118.8075 -10.9818 -124.4768 109.7412 21.8005 122.3477 161.7574 -97.6954 -77.2158 23.3315 -52.357 58.5949 -144.375 82.7742 -166.2739 -9.2437 -165.7545 -54.8026 102.2275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1462.1456671055 45 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= 510 RedAO= T EigKep= 8.46D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00081 0.00224 0.00255 0.00268 0.00319 0.00331 0.00363 0.00377 0.00424 0.00454 0.00491 0.00569 0.00627 0.00640 0.00699 0.00744 0.00805 0.00859 0.00930 0.00981 0.01163 0.01173 0.01373 0.01476 0.01640 0.01708 0.01995 0.02079 0.02208 0.02400 0.02522 0.02706 0.02793 0.02959 0.03200 0.03246 0.03332 0.03406 0.03539 0.03595 0.03652 0.03829 0.03947 0.04055 0.04115 0.04234 0.04279 0.04300 0.04527 0.04546 0.04647 0.04687 0.04820 0.05065 0.05133 0.05194 0.05275 0.05332 0.05454 0.05467 0.05593 0.05637 0.05684 0.05694 0.05853 0.05895 0.05953 0.06074 0.06147 0.06184 0.06302 0.06381 0.06453 0.06530 0.06633 0.06665 0.06806 0.06841 0.06993 0.07083 0.07164 0.07246 0.07349 0.07392 0.07549 0.07828 0.07952 0.08125 0.08326 0.08442 0.08576 0.09009 0.09704 0.09744 0.10180 0.10884 0.11070 0.13392 0.36822 0.38166 0.41658 0.43382 0.44661 0.45421 0.45712 0.46338 0.46590 0.47409 0.47860 0.48307 0.49277 0.49337 0.49623 0.50243 0.50410 0.50795 0.51006 0.51404 0.51911 0.53309 0.54953 0.54970 0.55002 0.55008 0.55064 0.55170 0.55380 0.56509 -3.98409672e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.41272 3.38986 1.86111 1.85975 1.86575 3.31153 1.82440 1.84658 1.85313 3.39767 3.52898 1.82358 1.86555 3.45416 3.44253 3.32235 1.82357 3.47398 3.44315 1.85926 1.84917 1.84895 3.39918 3.47248 1.82463 1.85162 3.30133 3.44991 1.85113 1.85040 3.35269 3.42642 1.82321 1.86492 1.84946 1.85563 3.26130 3.41363 1.85857 1.85944 3.33661 3.38471 1.87398 1.82415 3.39666 1.85226 1.86079 3.29797 1.82545 1.86256 1.85933 1.82368 1.69207 1.67107 1.79228 1.65480 1.81574 1.80607 1.86122 1.59658 2.17263 1.67714 1.83347 1.85468 2.13359 1.65577 2.88478 1.85103 2.08091 1.95879 2.06682 2.03532 1.45380 1.89573 1.94022 1.83104 1.82460 1.68815 1.66502 1.82954 1.82897 2.03162 1.82528 1.68804 1.67842 1.45975 2.15202 1.93344 2.11672 1.91805 1.85677 1.83035 1.93482 1.88191 2.21363 1.74599 1.61503 1.82281 2.17422 1.82629 2.32617 1.98013 1.48887 1.84855 1.73310 2.02933 1.73736 1.80829 1.47388 1.89002 2.14795 2.19925 1.78594 1.75575 1.82708 1.76605 1.92697 1.83585 3.48435 3.12258 2.88150 2.96779 3.07124 3.08091 2.96719 3.16809 3.05061 2.97047 3.10656 3.07317 3.09234 3.02250 3.15320 3.08271 2.87074 2.98631 2.99268 3.07823 3.01529 3.13585 2.86132 3.16838 3.13922 3.27793 3.14435 3.03351 3.17516 3.04840 3.24301 3.11365 3.09223 3.03777 3.14262 2.98933 3.16161 3.18469 3.10092 3.23072 3.11809 3.28556 3.24417 3.06684 -3.08954 -1.28129 0.30185 2.11011 -1.40424 0.40401 1.59325 -0.43505 -0.23429 -2.26260 1.37704 3.06706 -0.39863 -2.15753 -0.46752 2.34998 -0.33882 1.35120 -2.11449 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-0.00026 -0.00029 -0.00027 -0.00029 0.00001 0.00004 0.00009 -0.00017 -0.00014 -0.00009 -0.00002 0.00001 0.00005 0.00001 0.00032 -0.00001 0.00030 0.00026 0.00014 -0.00002 0.00024 0.00012 -0.00003 -0.00013 0.00005 -0.00039 -0.00021 -0.00025 -0.00007 0.00006 0.00001 0.00023 0.00019 0.00016 0.00011 0.00037 0.00039 0.00037 0.00040 0.00048 0.00050 -0.00048 -0.00030 0.00031 0.00028 0.00033 0.00009 0.00002 0.00012 0.00004 0.00019 0.00011 -0.00024 -0.00011 -0.00014 -0.00001 -0.00016 -0.00003 -0.00019 0.00002 0.00012 -0.00023 -0.00003 0.00007 -0.00014 -0.00016 -0.00013 -0.00015 -0.00017 -0.00014 -0.00011 0.00002 0.00005 -0.00003 0.00009 0.00012 0.00019 0.00018 -0.00009 0.00002 0.00001 -0.00026 0.00024 -0.00006 0.00011 0.00010 -0.00020 -0.00003 0.00001 -0.00006 -0.00013 0.00002 -0.00006 -0.00013 -0.00025 -0.00010 0.00017 -0.00018 -0.00003 0.00024 -0.00010 -0.00019 -0.00012 -0.00021 -0.00001 0.00006 0.00004 -0.00008 -0.00000 -0.00003 -0.00001 0.00007 0.00005 0.00005 -0.00001 0.00012 0.00005 0.00010 0.00004 0.00002 0.00008 0.00005 -0.00004 0.00003 -0.00000 0.00005 0.00011 0.00008 3.41295 3.38982 1.86112 1.85974 1.86576 3.31151 1.82439 1.84658 1.85312 3.39765 3.52880 1.82357 1.86552 3.45422 3.44236 3.32245 1.82356 3.47385 3.44310 1.85923 1.84917 1.84895 3.39936 3.47260 1.82463 1.85161 3.30140 3.45005 1.85112 1.85042 3.35274 3.42628 1.82320 1.86492 1.84944 1.85562 3.26134 3.41365 1.85852 1.85944 3.33657 3.38463 1.87397 1.82414 3.39669 1.85224 1.86077 3.29799 1.82544 1.86254 1.85933 1.82367 1.69212 1.67101 1.79245 1.65468 1.81574 1.80611 1.86105 1.59655 2.17242 1.67724 1.83357 1.85476 2.13356 1.65589 2.88472 1.85100 2.08098 1.95866 2.06681 2.03534 1.45390 1.89570 1.94008 1.83109 1.82461 1.68809 1.66510 1.82954 1.82895 2.03184 1.82526 1.68814 1.67854 1.45979 2.15220 1.93329 2.11684 1.91775 1.85681 1.83033 1.93488 1.88206 2.21365 1.74593 1.61505 1.82286 2.17420 1.82625 2.32613 1.98016 1.48868 1.84857 1.73301 2.02964 1.73745 1.80829 1.47377 1.88995 2.14801 2.19928 1.78588 1.75572 1.82706 1.76619 1.92717 1.83585 3.48457 3.12265 2.88161 2.96756 3.07145 3.08099 2.96713 3.16819 3.05063 2.97060 3.10651 3.07324 3.09203 3.02246 3.15334 3.08260 2.87091 2.98622 2.99276 3.07828 3.01537 3.13586 2.86145 3.16837 3.13914 3.27795 3.14414 3.03353 3.17505 3.04830 3.24315 3.11366 3.09220 3.03756 3.14279 2.98943 3.16145 3.18479 3.10095 3.23072 3.11806 3.28561 3.24422 3.06683 -3.08940 -1.28112 0.30185 2.11013 -1.40415 0.40413 1.59299 -0.43534 -0.23456 -2.26289 1.37706 3.06710 -0.39855 -2.15770 -0.46766 2.34988 -0.33884 1.35121 -2.11444 -0.87778 1.12360 0.95135 2.95273 2.18625 0.22341 -1.44155 -2.48093 1.83942 0.17446 -0.61687 1.37754 2.01665 -2.27213 -2.31019 -0.31578 -2.14478 -0.28693 1.87585 -2.54948 -0.31158 1.54627 -1.42131 2.85690 0.98082 -1.02415 2.62278 0.61781 1.07282 -0.80328 2.59884 0.56243 -1.27625 2.16822 0.48856 -1.78617 2.81735 0.23672 -1.44294 -2.30920 -0.61825 1.81137 -2.78086 -0.24686 1.44409 -0.17361 1.97660 -2.06383 1.51551 -2.61746 -0.37470 -1.04084 0.87060 2.88124 -2.87098 -0.95953 1.05111 -0.58260 -2.15064 1.78911 1.41528 -0.15276 -2.49619 0.01770 -2.51056 1.73897 -2.02837 1.72655 -0.30711 0.19181 -1.99337 2.09958 -1.50067 2.59733 0.40709 -0.96680 -2.78311 0.57886 0.86631 -0.95000 2.41197 0.18127 2.79388 -1.39592 2.16600 -1.50458 0.58880 0.92122 -1.01203 -1.12639 -3.05965 -1.90323 2.43086 0.23689 2.06830 0.11920 -2.07477 -0.24438 -2.19348 1.89574 0.28361 2.10519 2.70168 -1.75994 -1.46613 0.35544 -0.90880 0.94094 -2.38352 1.41393 -3.01952 -0.06080 -2.90878 -1.05904 1.89968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000919 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.988773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8059 1.7938 0.9849 0.9841 0.9873 1.7524 0.9654 0.9772 0.9806 1.798 1.8675 0.965 0.9872 1.8279 1.8217 1.7581 0.965 1.8384 1.822 0.9839 0.9785 0.9784 1.7988 1.8376 0.9656 0.9798 1.747 1.8256 0.9796 0.9792 1.7742 1.8132 0.9648 0.9869 0.9787 0.982 1.7258 1.8064 0.9835 0.984 1.7657 1.7911 0.9917 0.9653 1.7974 0.9802 0.9847 1.7452 0.966 0.9856 0.9839 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 96.9486 95.7452 102.69 94.8129 104.0344 103.4802 106.6402 91.4776 124.4827 96.093 105.0502 106.2652 122.2458 94.8685 165.2859 106.0564 119.2272 112.2304 118.4203 116.6153 83.2967 108.6171 111.1666 104.911 104.542 96.724 95.3987 104.8252 104.7923 116.403 104.5807 96.7177 96.1666 83.6374 123.3014 110.778 121.2791 109.8961 106.3853 104.8711 110.857 107.8258 126.8317 100.0379 92.5345 104.4392 124.5735 104.6386 133.2798 113.4528 85.3059 105.9139 99.2994 116.2721 99.5437 103.6073 84.447 108.2904 123.0686 126.0078 102.3271 100.5968 104.6837 101.1874 110.4072 105.1865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 199.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9107 165.098 170.042 175.9688 176.5231 170.0076 181.5184 174.7872 170.1956 177.9928 176.0797 177.178 173.1766 180.665 176.6264 164.4816 171.1028 171.4678 176.3698 172.7632 179.6713 163.9418 181.535 179.8642 187.8116 180.1581 173.8076 181.9234 174.6605 185.8109 178.3989 177.1719 174.0511 180.0589 171.2758 181.1469 182.4692 177.6694 185.1067 178.6532 188.2487 185.8775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 42 42 45 45 43 43 45 45 13 13 13 42 42 42 43 43 43 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 -177.0178 -73.4123 17.2949 120.9004 -80.4573 23.1482 91.2867 -24.9267 -13.4239 -129.6373 78.8987 175.7296 -22.84 -123.6176 -26.7867 134.6438 -19.4127 77.4182 -121.1514 -50.2941 64.359 54.5088 169.1619 125.2479 12.7925 -82.5939 -142.1605 105.3841 9.9977 -35.3366 78.9242 115.5677 -130.1714 -132.3496 -18.0888 -122.8903 -16.4406 107.4651 -146.0851 -17.8611 88.5886 -81.4562 163.666 56.1753 -58.7026 150.247 35.3692 61.4957 -46.0071 148.8851 32.2087 -73.1426 124.2247 27.9914 -102.3468 161.4199 13.5523 -82.681 -132.2933 -35.4165 103.7919 -159.3313 -14.1348 82.742 -9.9365 113.2496 -118.2554 86.846 -149.968 -21.4729 -59.6282 49.891 165.0905 -164.4866 -54.9674 60.2321 -33.3744 -123.2237 102.5058 81.0917 -8.7576 -143.0281 1.0034 -143.8548 99.6406 -116.2183 98.9235 -17.5811 10.976 -114.2083 120.2906 -85.9879 148.8277 23.3266 -55.3944 -159.4568 33.1738 49.6346 -54.4278 138.2028 10.4006 160.0834 -79.9904 124.1132 -86.2039 33.7222 52.788 -57.9745 -64.5305 -175.2931 -109.0462 139.2744 13.5706 118.5095 6.8301 -118.8737 -14.0018 -125.6811 108.615 16.2467 120.619 154.788 -100.8397 -84.0091 20.3632 -52.0712 53.9071 -136.5688 81.0143 -173.0074 -3.4833 -166.6635 -60.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0504007138 PCM SMD-Coulomb. 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9552,2.457,-.5201;2.71,2.6132,.2007;1.248,4.0612,1.122;-1.5143,1.6023,2.0598;-2.3084,1.0341,2.0212;-3.5122,-.3694,1.7597;-4.2522,-.5707,2.3455;-.7733,.9653,1.9775;-2.8552,-1.0956,1.8845;3.4353,1.9438,.1734;4.2605,2.4439,.1842;1.3931,3.7692,.2133;.5464,3.3461,-.0549;3.1578,-.3978,1.7054;3.3094,.4406,1.2241;3.2637,-1.0938,1.026;.712,-3.4536,-.3751;.479,-3.5018,.5606;-.0106,-2.9358,-.7871;3.0034,.0637,-1.8502;3.2215,.7508,-1.187;3.1584,-.7846,-1.3863;3.1828,-2.286,-.37;3.8393,-2.9781,-.5143;2.3009,-2.7278,-.4023;-3.5598,-.6922,-1.0228;-3.6217,-.5692,-.0539;-3.4663,.215,-1.3866;.404,-.3046,1.4116;1.3609,-.3612,1.6314;.3844,-.1368,.4422;-1.2969,-2.0272,-1.7106;-2.1385,-1.5778,-1.4402;-1.4579,-2.3812,-2.5941;.3086,.1759,-1.3197;-.174,-.6275,-1.6068;1.2458,.0938,-1.6102;-1.5133,-2.2285,1.8025;-1.6489,-2.6469,.9424;-.7605,-1.6079,1.6625;-3.2129,1.8876,-2.0203;-2.4462,2.1827,-1.4789;-1.2363,2.2128,.3917;-3.9434,2.4611,-1.758;-.4948,1.6528,-.8514; 0.3235744 0.2421891 0.1942974 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 9.28D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 1.30772352e-01 -1.83564827e+00 6.06731382e-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 43 44 45 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 8 1 1 1 1 0.000961848 0.001402221 0.000950144 0.000900605 0.000737982 -0.000015676 0.000763232 0.000054936 -0.003429671 0.001423426 0.002996428 -0.000405702 0.001700365 -0.002771625 -0.000371934 0.000790178 0.001469402 0.001752085 0.002225215 -0.000851506 -0.001552364 -0.003208007 -0.000829213 -0.000209874 -0.000858716 -0.000378301 -0.000828898 -0.000815858 -0.002333008 0.000089624 -0.001867764 0.002330488 0.000293422 -0.001099455 0.002265147 0.001172255 0.002430571 -0.002199331 0.001866054 -0.000590167 0.000428948 -0.003260725 0.000168124 0.002212059 0.001949206 -0.001557233 -0.002518945 0.002049650 -0.001652995 -0.000670980 0.001141169 0.001107350 -0.000426131 -0.003821696 0.003158497 0.000220479 0.002324127 -0.000624885 0.000056786 0.003127387 0.000161080 0.002507253 -0.001730212 -0.001365173 -0.001743497 -0.001738676 0.000500298 0.002992537 -0.000209246 -0.002727952 -0.001039329 0.000072419 0.000673291 -0.001369351 0.000169123 0.000567081 -0.002145145 0.000855519 0.000855619 0.000790162 -0.002935326 0.000716261 0.001303935 0.001210318 0.001272721 0.000492597 -0.002316315 0.000141271 -0.000221588 0.000035585 0.000018190 0.000469041 0.001650075 -0.001891787 -0.000476483 -0.002468382 -0.000283094 -0.000208133 0.000518745 -0.000329389 -0.001583819 0.002557741 0.000693449 0.001101255 0.000304957 -0.000450422 -0.000825089 0.000268538 0.000254871 -0.000397064 0.000143759 0.000158413 -0.000553656 -0.002325341 -0.001162962 -0.002716402 0.002315365 -0.000791628 0.002082228 0.000447894 -0.000285853 -0.002346280 0.002381190 -0.002580653 0.002523060 -0.001307546 0.000213882 0.000564204 -0.000485171 0.003592610 0.000547342 -0.000497576 -0.001304455 -0.000943613 0.000263983 0.003821696 0.001584597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22714393821 -1147.22714434112 -0.000000402911 -1147.22714434178 -0.000000000657 -1147.22714434593 -0.000000004152 -1147.22714434595 -0.000000000014 -1147.22714435 5 1.143303675869e+03 -5.607635046065e+03 1.868946523652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT55699.700S Thu Jul 18 14:21:48 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 43 44 45 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 O H H H H -0.846109 0.425000 0.300433 -0.728482 0.367249 -0.764652 0.351374 0.348615 0.408650 -0.787388 0.349754 -0.683140 0.401680 -0.768556 0.390861 0.383156 -0.657599 0.286571 0.405513 -0.742305 0.378058 0.379278 -0.770312 0.350662 0.405096 -0.772473 0.386768 0.398973 -0.875733 0.466226 0.414154 -0.827475 0.455733 0.337242 -0.911361 0.450708 0.452400 -0.675656 0.297752 0.402161 -0.754890 0.439126 0.409244 0.312035 0.411662 -0.00000 -19.12868 -19.12854 -19.12845 -19.12818 -19.12682 -19.12518 -19.12417 -19.12263 -19.11770 -19.11721 -19.11628 -19.11321 -19.11308 -19.11303 -19.11172 -1.02935 -1.02372 -1.02293 -1.01997 -1.01580 -1.01479 -1.01204 -1.00903 -1.00566 -1.00531 -0.99972 -0.99620 -0.99274 -0.99202 -0.98612 -0.54267 -0.54165 -0.54122 -0.53828 -0.53589 -0.53526 -0.53422 -0.53138 -0.52816 -0.52708 -0.52500 -0.52362 -0.52078 -0.52026 -0.51606 -0.44751 -0.44105 -0.43112 -0.42603 -0.41903 -0.40842 -0.40492 -0.40031 -0.39942 -0.39372 -0.38865 -0.38029 -0.37904 -0.37261 -0.36407 -0.33218 -0.33068 -0.32815 -0.32759 -0.32604 -0.32464 -0.32389 -0.32204 -0.32126 -0.31878 -0.31730 -0.31658 -0.31507 -0.31314 -0.31237 -0.00272 0.02436 0.02796 0.04408 0.05417 0.06056 0.07036 0.07502 0.07885 0.09240 0.09711 0.10470 0.11101 0.11174 0.11611 0.12450 0.12710 0.13223 0.13619 0.14088 0.14690 0.14965 0.15453 0.15579 0.16267 0.16517 0.16892 0.17309 0.17859 0.18183 0.18202 0.18931 0.19437 0.19755 0.19985 0.20517 0.20548 0.20977 0.21607 0.21914 0.22317 0.22606 0.22959 0.23228 0.23854 0.24306 0.24552 0.25339 0.25449 0.25654 0.25993 0.26284 0.26632 0.27218 0.27333 0.27731 0.27957 0.28273 0.28609 0.28825 0.28958 0.29374 0.29709 0.29977 0.30198 0.30460 0.31337 0.31880 0.32062 0.32595 0.32838 0.32935 0.35312 0.36298 0.37124 0.39642 0.39994 0.42214 0.42866 0.43404 0.44905 0.45213 0.45992 0.46940 0.47520 0.48416 0.49827 0.50830 0.51571 0.52991 0.53148 0.53550 0.54110 0.54653 0.55065 0.55799 0.56190 0.56678 0.57572 0.57894 0.59634 0.60050 0.60511 0.60791 0.61746 0.62443 0.62971 0.63476 0.64189 0.64800 0.66174 0.66337 0.67370 0.67988 0.68828 0.70883 0.70968 0.72005 0.73233 0.76763 0.92952 0.94625 0.95315 0.97022 0.97205 0.97738 0.98019 0.98885 0.99050 0.99415 1.00982 1.01455 1.01740 1.02588 1.02885 1.03143 1.04627 1.05495 1.05705 1.06060 1.06455 1.06795 1.07299 1.07965 1.08397 1.08602 1.08709 1.09275 1.09754 1.10260 1.11057 1.11443 1.11969 1.12821 1.13098 1.13426 1.14391 1.15077 1.15290 1.15964 1.17076 1.18088 1.19191 1.20950 1.22833 1.23603 1.25628 1.26351 1.27021 1.27865 1.28582 1.29116 1.29891 1.30575 1.30816 1.31472 1.32204 1.32472 1.34015 1.34546 1.34687 1.35344 1.36254 1.36871 1.37848 1.37894 1.38470 1.39624 1.40790 1.41672 1.42547 1.43330 1.44380 1.45049 1.46248 1.46587 1.47361 1.48369 1.48773 1.49462 1.50007 1.50816 1.52235 1.52908 1.54337 1.54975 1.56467 1.57030 1.58056 1.59283 1.60543 1.60778 1.61306 1.62394 1.63984 1.64393 1.65396 1.66720 1.67506 1.67676 1.68469 1.69672 1.69954 1.72243 1.72520 1.73514 1.73859 1.75122 1.75555 1.77905 1.78755 1.79282 1.80234 1.81398 1.81780 1.82158 1.83524 1.86294 1.87271 1.90862 2.03013 2.03610 2.04037 2.04711 2.05571 2.06595 2.07520 2.09607 2.17047 2.20568 2.24326 2.24736 2.25549 2.29844 2.31530 2.32363 2.33327 2.33989 2.35352 2.36281 2.37232 2.38273 2.39269 2.40784 2.42439 2.42961 2.44635 2.45105 2.49842 2.55274 2.55712 2.56677 2.57747 2.59771 2.59899 2.60865 2.61894 2.66093 2.68321 2.68902 2.70474 2.71347 2.72972 2.73260 2.73574 2.74212 2.75165 2.76759 2.77599 2.78603 2.79178 2.80538 2.81338 2.82352 2.83746 2.85129 2.86832 2.87735 2.88532 2.94652 3.06842 3.07476 3.07996 3.08498 3.09050 3.09142 3.09384 3.09926 3.10311 3.10554 3.10902 3.11257 3.11600 3.12458 3.13392 3.13774 3.13927 3.14790 3.15774 3.16031 3.16230 3.16982 3.17474 3.18217 3.18648 3.18932 3.19879 3.20285 3.21254 3.22134 3.29755 3.30182 3.30726 3.31050 3.31608 3.31932 3.32558 3.32852 3.33497 3.34855 3.36129 3.36789 3.38277 3.38498 3.40824 3.68810 3.69724 3.70330 3.71512 3.71574 3.72483 3.72815 3.73466 3.74073 3.75037 3.76198 3.76301 3.79083 3.79681 3.81114 3.90795 3.91390 3.91526 3.91849 3.92853 3.93061 3.93326 3.93982 3.94695 3.95638 3.96057 3.96278 3.97691 3.99215 4.00473 4.99717 5.00361 5.00601 5.01265 5.02347 5.03289 5.03333 5.04233 5.05381 5.06026 5.06822 5.07274 5.10805 5.16334 5.24381 5.37054 5.38742 5.39869 5.40910 5.41784 5.42072 5.43982 5.44891 5.46363 5.47136 5.48249 5.50500 5.52567 5.53851 5.58145 5.66546 5.66681 5.66946 5.67364 5.67666 5.68162 5.68585 5.68829 5.69957 5.71694 5.74134 5.76132 5.77936 5.79831 5.81286 49.87456 49.88889 49.89416 49.90232 49.91431 49.91942 49.92633 49.92879 49.93670 49.94448 49.95804 49.95946 49.97002 49.97962 50.00441 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 43 44 45 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 O H H H H -0.840885 0.436230 0.307131 -0.742668 0.367159 -0.755452 0.354895 0.363140 0.395780 -0.789401 0.348332 -0.729801 0.424956 -0.783984 0.398049 0.391148 -0.667158 0.287635 0.408703 -0.771871 0.394124 0.386710 -0.769234 0.357215 0.400305 -0.769637 0.384671 0.392649 -0.838663 0.446642 0.403305 -0.804161 0.440128 0.342925 -0.877933 0.422649 0.449396 -0.667216 0.298641 0.387426 -0.751900 0.419036 0.413935 0.320371 0.416678 -0.00000 -2.15680514e-01 -1.41245796e+00 4.84748643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5482 -3.5901 1.2321 3.8350 -86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1106 15.4194 5.2135 -20.6330 0.6748 -6.5957 11.1106 11.1935 -18.5748 -12.2256 34.6197 24.2689 48.3384 -42.0552 -27.5513 12.6204 26.5589 -3036.4702 -2560.0122 -1420.6071 -100.4390 -286.1544 -78.0932 123.2472 -40.4963 109.7148 -679.4999 -939.6952 -625.7879 -3.0228 90.7235 83.3989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2271443 5.586E-9 6.66E-6 10.9519973,6.5541908,-17.5061881,-1.7324115,-6.1997647,-2.7004575 C01 [X(H30O15)] -0.2967214 -1.303328 -0.699878 0.000009052 -0.000008008 -0.000002163 -0.000008307 -0.000004154 0.000004000 0.000000673 0.000000061 0.000002117 -0.000005391 -0.000015387 -0.000005986 0.000004135 -0.000005918 -0.000003350 -0.000015574 -0.000011763 0.000005725 -0.000000759 0.000005630 0.000001652 0.000002334 0.000018521 0.000004570 0.000004075 0.000005829 -0.000005072 -0.000002373 0.000001802 -0.000005371 0.000006613 0.000000412 0.000001377 0.000018909 -0.000003472 0.000001613 -0.000007685 0.000008958 0.000003111 -0.000004759 0.000007366 0.000004102 0.000002714 -0.000002231 0.000000602 0.000004863 0.000006191 -0.000003913 0.000009205 -0.000001134 0.000005151 -0.000009498 0.000004564 0.000001566 -0.000006735 0.000000367 -0.000007566 0.000008556 0.000013588 -0.000001054 0.000000467 -0.000005996 0.000006865 -0.000000610 -0.000006291 -0.000007127 -0.000018581 -0.000002144 0.000005020 0.000003553 0.000004302 0.000002121 0.000002630 0.000006776 -0.000004891 -0.000004543 0.000006289 -0.000006822 0.000005369 -0.000000820 0.000002553 0.000004808 -0.000007866 0.000002185 -0.000015348 -0.000000245 0.000006676 0.000019573 -0.000008073 0.000001769 0.000009475 0.000006284 -0.000005873 0.000005568 -0.000000383 0.000018422 -0.000003564 -0.000004268 -0.000005972 0.000000688 -0.000001226 -0.000006345 -0.000011541 -0.000010588 0.000000719 -0.000005782 0.000005363 -0.000004903 0.000010301 -0.000004100 0.000002854 -0.000005960 0.000004421 0.000002344 0.000000019 0.000003924 -0.000003312 -0.000000898 -0.000005440 -0.000001704 -0.000001402 -0.000005774 -0.000007766 -0.000003251 0.000005369 0.000004289 -0.000004102 -0.000001259 -0.000000295 -0.000000869 -0.000004736 0.000000093 0.000003954 0.000005257 -0.000002011 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7704,1.8077,.9176;-1.5132,3.4464,.2036;.4424,4.346,-.467;2.1398,1.1834,-1.7606;2.6591,.3569,-1.8062;3.23,-1.4206,-1.7605;3.8781,-1.8019,-2.3653;1.2105,.8711,-1.7852;2.3589,-1.8166,-2.0032;-2.4363,3.1064,.1196;-3.0118,3.8785,.1818;.1383,4.0042,.3832;.7453,3.2573,.5875;-2.9537,1.0804,-1.7605;-2.8124,1.8352,-1.1541;-3.3575,.3873,-1.2001;-1.9736,-2.9393,-.17;-1.7138,-2.938,-1.1;-1.1389,-2.7997,.3237;-2.8753,.9345,1.8245;-2.7756,1.7402,1.2764;-3.3052,.2846,1.2314;-3.8217,-.9327,-.0091;-4.6976,-1.3363,.0194;-3.1735,-1.6762,-.0404;2.9677,-2.132,.9365;3.1355,-1.9044,-.0004;3.1965,-1.3194,1.4382;-.3913,.077,-1.4354;-1.2829,.4205,-1.6684;-.375,.0841,-.4516;.3292,-2.5904,1.3885;1.2939,-2.4609,1.1986;.2867,-3.1016,2.2062;-.3053,.0889,1.3382;-.1788,-.8698,1.4984;-1.2223,.3285,1.6051;.6883,-2.3537,-2.1107;.5998,-2.9107,-1.3265;.2148,-1.5206,-1.8802;3.5457,.2146,2.3259;2.983,.8531,1.8322;1.9999,1.6082,-.0191;4.4534,.4986,2.1627;1.0216,1.2002,1.1145; Gaussian 16 GINC-HUMERA LAMSABHI Optimization 15-agua/ CONF166 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7704,1.8077,.9176;-1.5132,3.4464,.2036;.4424,4.346,-.467;2.1398,1.1834,-1.7606;2.6591,.3569,-1.8062;3.23,-1.4206,-1.7605;3.8781,-1.8019,-2.3653;1.2105,.8711,-1.7852;2.3589,-1.8166,-2.0032;-2.4363,3.1064,.1196;-3.0118,3.8785,.1818;.1383,4.0042,.3832;.7453,3.2573,.5875;-2.9537,1.0804,-1.7605;-2.8124,1.8352,-1.1541;-3.3575,.3873,-1.2001;-1.9736,-2.9393,-.17;-1.7138,-2.938,-1.1;-1.1389,-2.7997,.3237;-2.8753,.9345,1.8245;-2.7756,1.7402,1.2764;-3.3052,.2846,1.2314;-3.8217,-.9327,-.0091;-4.6976,-1.3363,.0194;-3.1735,-1.6762,-.0404;2.9677,-2.132,.9365;3.1355,-1.9044,-.0004;3.1965,-1.3194,1.4382;-.3913,.077,-1.4354;-1.2829,.4205,-1.6684;-.375,.0841,-.4516;.3292,-2.5904,1.3885;1.2939,-2.4609,1.1986;.2867,-3.1016,2.2062;-.3053,.0889,1.3382;-.1788,-.8698,1.4984;-1.2223,.3285,1.6051;.6883,-2.3537,-2.1107;.5998,-2.9107,-1.3265;.2148,-1.5206,-1.8802;3.5457,.2146,2.3259;2.983,.8531,1.8322;1.9999,1.6082,-.0191;4.4534,.4986,2.1627;1.0216,1.2002,1.1145; Optimization 15-agua/ CONF166 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 43 44 45 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 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 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 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 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/15-agua/water/CONF166/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 10 12 14 14 14 16 17 17 17 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 42 43 45 10 12 12 5 8 43 6 7 9 27 29 38 11 15 21 13 15 16 30 23 18 19 25 32 21 22 37 23 24 25 27 28 33 41 30 31 40 35 33 34 36 36 37 45 39 40 42 44 1.8059 1.7938 0.9849 0.9841 0.9873 1.7524 0.9654 0.9772 0.9806 1.798 1.8675 0.965 0.9872 1.8279 1.8217 1.7581 0.965 1.8384 1.822 0.9839 0.9785 0.9784 1.7988 1.8376 0.9656 0.9798 1.747 1.8256 0.9796 0.9792 1.7742 1.8132 0.9648 0.9869 0.9787 0.982 1.7258 1.8064 0.9835 0.984 1.7657 1.7911 0.9917 0.9653 1.7974 0.9802 0.9847 1.7452 0.966 0.9856 0.9839 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 13 13 42 42 43 5 5 8 5 5 5 7 7 9 4 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 39 28 28 42 1 1 1 1 1 4 4 4 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 43 45 45 8 43 43 7 9 27 9 27 27 29 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 33 33 30 31 40 31 40 40 33 34 36 34 36 36 36 37 45 37 45 45 39 40 40 42 44 44 96.9486 95.7452 102.69 94.8129 104.0344 103.4802 106.6402 91.4776 124.4827 96.093 105.0502 106.2652 122.2458 94.8685 165.2859 106.0564 119.2272 112.2304 118.4203 116.6153 83.2967 108.6171 111.1666 104.911 104.542 96.724 95.3987 104.8252 104.7923 116.403 104.5807 96.7177 96.1666 83.6374 123.3014 110.778 121.2791 109.8961 106.3853 104.8711 110.857 107.8258 126.8317 100.0379 92.5345 104.4392 124.5735 104.6386 133.2798 113.4528 85.3059 105.9139 99.2994 116.2721 99.5437 103.6073 84.447 108.2904 123.0686 126.0078 102.3271 100.5968 104.6837 101.1874 110.4072 105.1865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 13 10 4 6 1 10 14 17 10 20 17 6 26 14 29 26 32 20 29 1 1 1 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 1 2 5 9 13 15 16 19 21 22 25 27 28 30 31 33 36 37 40 42 43 45 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 42 12 6 38 12 14 23 32 20 23 23 26 41 29 35 32 35 35 38 41 4 35 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 43 9 17 2 16 4 1 2 1 4 1 1 2 2 2 1 5 2 5 6 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 199.6386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9107 165.098 170.042 175.9688 176.5231 170.0076 181.5184 174.7872 170.1956 177.9928 176.0797 177.178 173.1766 180.665 176.6264 164.4816 171.1028 171.4678 176.3698 172.7632 179.6713 163.9418 181.535 179.8642 187.8116 180.1581 173.8076 181.9234 174.6605 185.8109 178.3989 177.1719 174.0511 180.0589 171.2758 181.1469 182.4692 177.6694 185.1067 178.6532 188.2487 185.8775 175.7169 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 42 42 45 45 43 43 45 45 13 13 13 42 42 42 43 43 43 43 43 45 45 8 8 8 43 43 43 5 5 7 7 9 9 5 5 7 7 27 27 11 11 15 15 21 21 5 43 4 4 4 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 33 33 8 8 8 30 30 30 40 40 40 8 8 30 30 31 31 19 19 19 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 4 4 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 12 12 12 12 35 35 35 35 35 35 35 35 35 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 8 8 29 29 29 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 41 41 41 41 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 5 8 5 8 5 8 2 3 2 3 31 36 37 31 36 37 31 36 37 28 44 28 44 7 9 27 7 9 27 28 33 28 33 28 33 39 40 39 40 39 40 3 13 3 13 3 13 29 29 30 31 40 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 8 31 40 8 31 40 16 22 24 16 22 24 33 34 36 33 34 36 16 24 25 16 24 25 31 36 45 31 36 45 19 34 36 19 34 36 42 44 42 44 36 37 45 36 37 45 36 37 45 9 39 9 39 9 39 31 37 45 31 37 45 31 37 45 -177.0178 -73.4123 17.2949 120.9004 -80.4573 23.1482 91.2867 -24.9267 -13.4239 -129.6373 78.8987 175.7296 -22.84 -123.6176 -26.7867 134.6438 -19.4127 77.4182 -121.1514 -50.2941 64.359 54.5088 169.1619 125.2479 12.7925 -82.5939 -142.1605 105.3841 9.9977 -35.3366 78.9242 115.5677 -130.1714 -132.3496 -18.0888 -122.8903 -16.4406 107.4651 -146.0851 -17.8611 88.5886 -81.4562 163.666 56.1753 -58.7026 150.247 35.3692 61.4957 -46.0071 148.8851 32.2087 -73.1426 124.2247 27.9914 -102.3468 161.4199 13.5523 -82.681 -132.2933 -35.4165 103.7919 -159.3313 -14.1348 82.742 -9.9365 113.2496 -118.2554 86.846 -149.968 -21.4729 -59.6282 49.891 165.0905 -164.4866 -54.9674 60.2321 -33.3744 -123.2237 102.5058 81.0917 -8.7576 -143.0281 1.0034 -143.8548 99.6406 -116.2183 98.9235 -17.5811 10.976 -114.2083 120.2906 -85.9879 148.8277 23.3266 -55.3944 -159.4568 33.1738 49.6346 -54.4278 138.2028 10.4006 160.0834 -79.9904 124.1132 -86.2039 33.7222 52.788 -57.9745 -64.5305 -175.2931 -109.0462 139.2744 13.5706 118.5095 6.8301 -118.8737 -14.0018 -125.6811 108.615 16.2467 120.619 154.788 -100.8397 -84.0091 20.3632 -52.0712 53.9071 -136.5688 81.0143 -173.0074 -3.4833 -166.6635 -60.6852 108.8389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00028 0.00058 0.00065 0.00087 0.00107 0.00120 0.00133 0.00147 0.00159 0.00175 0.00182 0.00220 0.00248 0.00262 0.00270 0.00299 0.00307 0.00330 0.00351 0.00381 0.00388 0.00416 0.00458 0.00470 0.00479 0.00495 0.00518 0.00536 0.00599 0.00605 0.00635 0.00645 0.00661 0.00689 0.00701 0.00721 0.00773 0.00799 0.00817 0.00866 0.00895 0.00916 0.00929 0.00944 0.00975 0.00989 0.01015 0.01027 0.01042 0.01070 0.01103 0.01124 0.01140 0.01165 0.01207 0.01237 0.01254 0.01297 0.01323 0.01330 0.01360 0.01371 0.01406 0.01424 0.01443 0.01498 0.01516 0.01524 0.01551 0.01596 0.01609 0.01656 0.01689 0.01752 0.01770 0.01809 0.01849 0.01940 0.02004 0.02080 0.02199 0.02456 0.03587 0.03694 0.03838 0.04099 0.04247 0.04323 0.04349 0.04412 0.04638 0.04813 0.04868 0.05254 0.05759 0.05833 0.06350 0.09517 0.30623 0.33453 0.35812 0.38286 0.39429 0.40111 0.40507 0.41756 0.42066 0.42767 0.43084 0.43692 0.44146 0.44775 0.44921 0.45165 0.45662 0.46005 0.46562 0.46800 0.46958 0.47909 0.52451 0.52576 0.52647 0.52678 0.52725 0.52746 0.52770 0.52822 Angle between quadratic step and forces= 72.71 degrees. 1 2 0.00078610 0.00000072 0.00000136 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.41272 3.38986 1.86111 1.85975 1.86575 3.31153 1.82440 1.84658 1.85313 3.39767 3.52898 1.82358 1.86555 3.45416 3.44253 3.32235 1.82357 3.47398 3.44315 1.85926 1.84917 1.84895 3.39918 3.47248 1.82463 1.85162 3.30133 3.44991 1.85113 1.85040 3.35269 3.42642 1.82321 1.86492 1.84946 1.85563 3.26130 3.41363 1.85857 1.85944 3.33661 3.38471 1.87398 1.82415 3.39666 1.85226 1.86079 3.29797 1.82545 1.86256 1.85933 1.82368 1.69207 1.67107 1.79228 1.65480 1.81574 1.80607 1.86122 1.59658 2.17263 1.67714 1.83347 1.85468 2.13359 1.65577 2.88478 1.85103 2.08091 1.95879 2.06682 2.03532 1.45380 1.89573 1.94022 1.83104 1.82460 1.68815 1.66502 1.82954 1.82897 2.03162 1.82528 1.68804 1.67842 1.45975 2.15202 1.93344 2.11672 1.91805 1.85677 1.83035 1.93482 1.88191 2.21363 1.74599 1.61503 1.82281 2.17422 1.82629 2.32617 1.98013 1.48887 1.84855 1.73310 2.02933 1.73736 1.80829 1.47388 1.89002 2.14795 2.19925 1.78594 1.75575 1.82708 1.76605 1.92697 1.83585 3.48435 3.12258 2.88150 2.96779 3.07124 3.08091 2.96719 3.16809 3.05061 2.97047 3.10656 3.07317 3.09234 3.02250 3.15320 3.08271 2.87074 2.98631 2.99268 3.07823 3.01529 3.13585 2.86132 3.16838 3.13922 3.27793 3.14435 3.03351 3.17516 3.04840 3.24301 3.11365 3.09223 3.03777 3.14262 2.98933 3.16161 3.18469 3.10092 3.23072 3.11809 3.28556 3.24417 3.06684 -3.08954 -1.28129 0.30185 2.11011 -1.40424 0.40401 1.59325 -0.43505 -0.23429 -2.26260 1.37704 3.06706 -0.39863 -2.15753 -0.46752 2.34998 -0.33882 1.35120 -2.11449 -0.87780 1.12328 0.95136 2.95243 2.18599 0.22327 -1.44154 -2.48117 1.83930 0.17449 -0.61674 1.37749 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-1.50471 0.58930 0.92059 -1.01275 -1.12670 -3.06003 -1.90365 2.43010 0.23649 2.06801 0.11857 -2.07503 -0.24403 -2.19347 1.89611 0.28401 2.10526 2.70239 -1.75955 -1.46580 0.35544 -0.90905 0.94134 -2.38403 1.41356 -3.01923 -0.06142 -2.90889 -1.05850 1.89931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.005888 0.000786 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.278862e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1448.1923607708 45 45 45 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) -0.0492032139 PCM SMD-Coulomb. 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0.000000 5.029393 2.475233 4.167617 5.031528 5.705042 6.890404 7.710911 4.184651 6.387384 1.838351 2.449356 3.971643 4.208633 0.978541 0.000000 5.726937 3.837896 5.535961 5.582776 6.047091 6.853967 7.648784 4.630630 6.178901 3.159683 3.770633 5.273423 5.316530 0.978424 1.547791 0.000000 6.142929 6.413201 7.681212 6.037141 5.916477 5.649253 6.352623 5.221796 4.836471 6.070360 6.905446 7.278692 6.809238 4.432651 4.946554 3.747390 0.000000 6.223518 6.519187 7.622712 5.680872 5.520640 5.213422 5.844741 4.850819 4.319689 6.208417 7.056415 7.336501 6.875845 4.256904 4.898326 3.710748 0.965555 0.000000 5.481374 6.258478 7.361164 5.564131 5.378286 5.033243 5.779009 4.841743 4.314556 6.050424 6.937381 6.923044 6.348878 4.763712 5.144636 4.171526 0.979833 1.541596 0.000000 4.813312 3.285199 5.281696 6.169726 6.644152 7.461420 8.405371 5.452286 7.043849 2.795841 3.374126 4.536816 4.476030 3.588776 3.112387 3.111258 4.449422 4.989722 4.383087 0.000000 4.560719 2.378190 4.492771 5.804681 6.399370 7.435092 8.371411 5.100762 7.054758 1.822038 2.413796 3.796665 3.895304 3.112815 2.432568 2.881287 4.963216 5.353518 4.919094 0.979577 0.000000 5.308506 3.776888 5.781330 6.277527 6.693635 7.386969 8.299943 5.462170 6.852653 3.154997 3.755613 5.139349 5.065425 3.115840 2.887567 2.434295 3.759074 4.284018 3.876783 0.979191 1.549621 0.000000 6.296119 4.954926 6.801233 6.563909 6.847888 7.282284 8.099019 5.633074 6.554158 4.272090 4.882719 6.341070 6.226609 2.805944 3.160910 1.837558 2.732716 3.107146 3.285408 2.782829 3.145065 1.813185 0.000000 7.247551 5.748788 7.677504 7.501119 7.766641 8.125361 8.913250 6.560102 7.356291 4.986116 5.482988 7.213836 7.144909 3.471248 3.871679 2.500846 3.166300 3.566717 3.859838 3.425672 3.839113 2.456632 0.964800 0.000000 6.123560 5.390472 7.037270 6.274341 6.424248 6.635419 7.426044 5.362164 5.871909 4.841764 5.561557 6.588985 6.331784 3.256680 3.701489 2.374270 1.746989 2.201273 2.352535 3.222128 3.682941 2.340826 0.986872 1.562671 0.000000 4.117605 7.192586 7.093004 4.353343 3.716486 2.801632 3.440900 4.417445 3.018584 7.570407 8.511738 6.779694 5.839993 7.256453 7.315595 7.135788 5.127645 5.168449 4.205391 6.658210 6.935041 6.728664 6.959023 7.760803 6.235050 0.000000 4.060239 7.091018 6.821824 3.691079 2.932779 1.827863 2.480836 3.820257 2.149871 7.494511 8.441831 6.636386 5.718570 7.006124 7.119892 6.989295 5.215709 5.078712 4.379227 6.893420 7.060804 6.913128 7.024769 7.853709 6.313280 0.978691 0.000000 3.476115 6.813079 6.581144 4.196769 3.691169 3.200494 3.894059 4.374072 3.576535 7.283884 8.193885 6.229489 5.261055 7.335910 7.264818 7.268270 5.651589 5.759556 4.714740 6.488122 6.712199 6.699755 7.176285 8.020545 6.549034 0.981958 1.554145 0.000000 3.633851 3.911171 4.456047 2.781360 3.085549 3.932162 4.756337 1.821711 3.386980 3.972062 4.892205 4.360071 3.936798 2.771032 3.005337 2.991644 3.633674 3.309385 3.453883 4.187145 3.975543 3.955469 3.849906 4.760079 3.572218 4.667776 4.292253 4.804095 0.000000 4.234995 3.565599 4.453046 3.507919 3.944957 4.874843 5.662232 2.536537 4.287112 3.426608 4.286077 4.367171 4.153437 1.798768 2.145994 2.126982 3.743050 3.433361 3.789324 3.872977 3.555506 3.537927 3.321099 4.194617 3.258946 5.600725 5.264011 5.722156 0.983512 0.000000 3.073810 3.609607 4.339517 3.040721 3.333945 4.119878 5.030752 2.216236 3.673483 3.702611 4.663810 4.040690 3.521944 3.058693 3.082284 3.089873 3.431675 3.368400 3.082439 3.486381 3.389889 3.385036 3.620715 4.574298 3.331592 4.243990 4.059752 4.277452 0.983973 1.555030 0.000000 4.652115 6.421946 7.181153 5.237974 4.931628 4.438388 5.225613 4.778172 4.027580 6.458491 7.380094 6.673544 5.917015 5.845383 5.993356 5.399953 2.802467 3.238357 1.825613 4.783700 5.329819 4.636684 4.683094 5.358706 3.891830 2.715843 3.205476 3.136719 3.950767 4.583538 3.321890 0.000000 4.304271 6.615538 7.059199 4.770000 4.339622 3.686066 4.451233 4.473458 3.435155 6.787727 7.730508 6.617976 5.776893 6.272056 6.391598 5.958271 3.574715 3.815340 2.607403 5.413145 5.849453 5.356270 5.473838 6.209065 4.701916 1.725806 2.266926 2.231637 4.027205 4.812636 3.461970 0.991668 0.000000 5.287960 7.079972 7.914291 6.126188 5.804183 5.217628 5.956982 5.706732 4.864533 7.092820 7.981263 7.337408 6.577707 6.612435 6.728147 6.087367 3.283646 3.867794 2.380630 5.141381 5.803926 5.031687 5.146950 5.722045 4.364878 3.120813 3.797114 3.497471 4.881039 5.466375 4.201254 0.965299 1.562099 0.000000 2.727596 3.744201 4.684046 4.096165 4.329712 4.937471 5.898441 3.558772 4.679037 3.889934 4.798303 4.054440 3.421453 4.195123 3.942882 3.980934 3.772055 4.134073 3.173052 2.748897 2.972077 3.008140 3.901823 4.802353 3.639047 3.975658 4.195732 3.775674 2.774920 3.178876 1.791113 2.753884 3.013008 3.359028 0.000000 3.362377 4.699632 5.608269 4.495816 4.525346 4.748037 5.679389 3.967732 4.426891 4.775747 5.683837 5.009997 4.326298 4.703629 4.613953 4.355073 3.207568 3.658624 2.454905 3.260804 3.688496 3.343364 3.943061 4.777529 3.462176 3.436415 3.781735 3.405594 3.090128 3.593427 2.179675 1.797433 2.188662 2.387166 0.980175 0.000000 3.408449 3.430800 4.817189 4.833483 5.167516 5.848907 6.805658 4.207998 5.517796 3.376023 4.222685 4.105567 3.672271 3.858804 3.523001 3.525843 3.793960 4.269508 3.381491 1.774166 2.124579 2.116532 3.309550 4.166915 3.245511 4.904779 5.153076 4.719032 3.162034 3.275362 2.237761 3.312716 3.778494 3.795224 0.984690 1.592534 0.000000 5.259231 6.621443 6.902752 3.839373 3.365209 2.730155 3.247217 3.283040 1.758112 6.674615 7.601779 6.851661 6.226399 5.017959 5.542285 4.970971 3.345892 2.670742 3.076383 6.244752 6.342820 5.837642 5.174533 5.880476 4.433802 3.811906 3.262600 4.467171 2.744103 3.431810 3.134738 3.525532 3.365956 4.399621 4.341496 3.997497 4.965076 0.000000 5.354420 6.871564 7.309088 4.395657 3.892089 3.053986 3.613291 3.858193 2.179274 6.893114 7.836604 7.138069 6.459850 5.361425 5.847785 5.152970 2.821484 2.324806 2.399716 6.065488 6.308684 5.656980 5.019717 5.687920 4.173228 3.366656 3.033342 4.113170 3.149725 3.841651 3.268779 2.747135 2.657044 3.551683 4.113065 3.570963 4.733565 0.965984 0.000000 4.617898 5.656721 6.038622 3.321337 3.083027 3.019186 3.705968 2.592421 2.167887 5.695311 6.619136 5.970905 5.403655 4.101103 4.577386 4.106554 3.118775 2.517398 2.885474 5.412969 5.434996 5.032966 4.487743 5.270104 3.858716 3.985680 3.494471 4.465648 1.765656 2.460831 2.227977 3.441154 3.395143 4.382148 3.635741 3.463139 4.198975 0.985622 1.545075 0.000000 2.769939 6.367161 5.873592 4.428814 4.228491 4.412731 5.117007 4.773340 4.926963 7.001029 7.811646 5.453949 4.485792 7.725946 7.427042 7.753435 6.829310 7.024025 5.919447 6.480628 6.586945 6.938046 7.813245 8.699198 7.370300 2.787601 3.173280 1.806415 5.446603 6.269933 4.806548 4.369465 3.674164 4.650966 3.977584 3.966341 4.823516 5.868942 5.637844 5.638798 0.000000 1.793838 5.439946 4.892947 3.705149 3.686299 4.258922 5.046708 4.028321 4.714575 6.113850 6.914786 4.485663 3.512357 6.942901 6.593058 7.043684 6.554405 6.710452 5.710444 5.858887 5.853016 6.342338 7.272141 8.189707 6.914238 3.116638 3.314438 2.218312 4.760789 5.535307 4.133179 4.370081 3.773255 4.800973 3.411892 3.616168 4.244030 5.576425 5.461090 5.203742 0.983917 0.000000 0.984857 3.971148 3.181483 1.797968 2.278983 3.703902 4.545430 2.070087 3.974246 4.684392 5.505576 3.060745 2.159092 5.277216 4.949450 5.620152 6.040811 5.968842 5.422093 5.255469 4.949858 5.608839 6.351930 7.316229 6.127909 3.979780 3.691610 3.482306 3.172959 3.861030 2.854761 4.732917 4.305621 5.483472 3.076386 3.631749 3.828620 4.668166 4.908127 4.054492 3.135392 2.228002 0.000000 3.234470 6.937368 6.148590 4.605815 4.357882 4.535596 5.111339 5.122532 5.205928 7.644762 8.430666 5.837411 4.882746 8.402081 8.098031 8.504713 7.652975 7.777491 6.747952 7.349431 7.388217 7.817168 8.674264 9.576055 8.231209 3.260531 3.491430 2.325980 6.049329 6.898445 5.506306 5.210620 4.435193 5.506749 4.846925 4.875520 5.705586 6.369785 6.216756 6.195736 0.965049 1.548190 3.465687 0.000000 0.984136 3.507150 3.568236 3.084941 3.452985 4.473428 5.411254 2.924434 4.539814 4.071917 4.930659 3.029405 2.141435 4.907487 4.499884 5.019432 5.268572 5.432446 4.614442 3.969959 3.838850 4.424143 5.410171 6.351575 5.216006 3.862977 3.917957 3.344187 3.124081 3.696446 2.376738 3.863107 3.672204 4.498594 1.745209 2.423481 2.456817 4.810843 4.799635 4.125768 2.968132 2.117220 1.551952 3.656221 0.000000 H30O15 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9552,2.457,-.5201;2.71,2.6132,.2007;1.248,4.0612,1.122;-1.5143,1.6023,2.0598;-2.3084,1.0341,2.0212;-3.5122,-.3694,1.7597;-4.2522,-.5707,2.3455;-.7733,.9653,1.9775;-2.8552,-1.0956,1.8845;3.4353,1.9438,.1734;4.2605,2.4439,.1842;1.3931,3.7692,.2133;.5464,3.3461,-.0549;3.1578,-.3978,1.7054;3.3094,.4406,1.2241;3.2637,-1.0938,1.026;.712,-3.4536,-.3751;.479,-3.5018,.5606;-.0106,-2.9358,-.7871;3.0034,.0637,-1.8502;3.2215,.7508,-1.187;3.1584,-.7846,-1.3863;3.1828,-2.286,-.37;3.8393,-2.9781,-.5143;2.3009,-2.7278,-.4023;-3.5598,-.6922,-1.0228;-3.6217,-.5692,-.0539;-3.4663,.215,-1.3866;.404,-.3046,1.4116;1.3609,-.3612,1.6314;.3844,-.1368,.4422;-1.2969,-2.0272,-1.7106;-2.1385,-1.5778,-1.4402;-1.4579,-2.3812,-2.5941;.3086,.1759,-1.3197;-.174,-.6275,-1.6068;1.2458,.0938,-1.6102;-1.5133,-2.2285,1.8025;-1.6489,-2.6469,.9424;-.7605,-1.6079,1.6625;-3.2129,1.8876,-2.0203;-2.4462,2.1827,-1.4789;-1.2363,2.2128,.3917;-3.9434,2.4611,-1.758;-.4948,1.6528,-.8514; 0.3235744 0.2421891 0.1942974 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= 510 RedAO= T EigKep= 9.28D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22714434600 -1147.22714435 1 1.143303666212e+03 -5.607635048420e+03 1.868946535664e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13768 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.79D+01 1.53D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.37D+00 1.37D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.46D-02 1.25D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 8.15D-05 8.01D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.24D-07 2.25D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-10 9.26D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.00D-13 2.04D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D-16 2.11D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.68D-15 7.24D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.51D-15 4.45D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.70D-15 3.74D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-15 3.69D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 7.33D-16 2.61D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 1.21D-15 4.08D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 8.50D-16 2.32D-09. 3 vectors produced by pass 15 Test12= 3.26D-14 1.00D-09 XBig12= 7.98D-16 2.99D-09. 3 vectors produced by pass 16 Test12= 3.26D-14 1.00D-09 XBig12= 1.26D-15 3.08D-09. 3 vectors produced by pass 17 Test12= 3.26D-14 1.00D-09 XBig12= 1.75D-15 2.90D-09. 1 vectors produced by pass 18 Test12= 3.26D-14 1.00D-09 XBig12= 4.16D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 790 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.221 -0.380 168.907 -0.173 1.167 161.657 162.746 -0.733 155.738 -0.715 2.230 150.976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18114.800S Thu Jul 18 14:40:49 2024 -19.12868 -19.12854 -19.12845 -19.12818 -19.12682 -19.12518 -19.12417 -19.12263 -19.11770 -19.11721 -19.11628 -19.11321 -19.11308 -19.11303 -19.11172 -1.02935 -1.02372 -1.02293 -1.01997 -1.01580 -1.01479 -1.01204 -1.00903 -1.00566 -1.00531 -0.99972 -0.99620 -0.99274 -0.99202 -0.98612 -0.54267 -0.54165 -0.54122 -0.53828 -0.53589 -0.53526 -0.53422 -0.53138 -0.52816 -0.52708 -0.52500 -0.52362 -0.52078 -0.52026 -0.51606 -0.44751 -0.44105 -0.43112 -0.42603 -0.41903 -0.40842 -0.40492 -0.40031 -0.39942 -0.39372 -0.38865 -0.38029 -0.37904 -0.37261 -0.36407 -0.33218 -0.33068 -0.32815 -0.32759 -0.32604 -0.32464 -0.32389 -0.32204 -0.32126 -0.31878 -0.31730 -0.31658 -0.31507 -0.31314 -0.31237 -0.00272 0.02436 0.02796 0.04408 0.05417 0.06056 0.07036 0.07502 0.07885 0.09240 0.09711 0.10470 0.11101 0.11174 0.11611 0.12450 0.12710 0.13223 0.13619 0.14088 0.14690 0.14965 0.15453 0.15579 0.16267 0.16517 0.16892 0.17309 0.17859 0.18183 0.18202 0.18931 0.19437 0.19755 0.19985 0.20517 0.20548 0.20977 0.21607 0.21914 0.22317 0.22606 0.22959 0.23228 0.23854 0.24306 0.24552 0.25339 0.25449 0.25654 0.25993 0.26284 0.26632 0.27218 0.27333 0.27731 0.27957 0.28273 0.28609 0.28825 0.28958 0.29374 0.29709 0.29977 0.30198 0.30460 0.31337 0.31880 0.32062 0.32595 0.32838 0.32935 0.35312 0.36298 0.37124 0.39642 0.39994 0.42214 0.42866 0.43404 0.44905 0.45213 0.45992 0.46940 0.47520 0.48416 0.49827 0.50830 0.51571 0.52991 0.53148 0.53550 0.54110 0.54653 0.55065 0.55799 0.56190 0.56678 0.57572 0.57894 0.59634 0.60050 0.60511 0.60791 0.61746 0.62443 0.62971 0.63476 0.64189 0.64800 0.66174 0.66337 0.67370 0.67988 0.68828 0.70883 0.70968 0.72005 0.73233 0.76763 0.92952 0.94625 0.95315 0.97022 0.97205 0.97738 0.98019 0.98885 0.99050 0.99415 1.00982 1.01455 1.01740 1.02588 1.02885 1.03143 1.04627 1.05495 1.05705 1.06060 1.06455 1.06795 1.07299 1.07965 1.08397 1.08602 1.08709 1.09275 1.09754 1.10260 1.11057 1.11443 1.11969 1.12821 1.13098 1.13426 1.14391 1.15077 1.15289 1.15964 1.17076 1.18088 1.19191 1.20950 1.22833 1.23603 1.25628 1.26351 1.27021 1.27865 1.28582 1.29116 1.29891 1.30575 1.30816 1.31472 1.32204 1.32472 1.34015 1.34546 1.34687 1.35344 1.36254 1.36871 1.37848 1.37894 1.38470 1.39624 1.40790 1.41672 1.42547 1.43330 1.44380 1.45049 1.46248 1.46587 1.47361 1.48369 1.48773 1.49462 1.50007 1.50816 1.52235 1.52908 1.54337 1.54975 1.56467 1.57030 1.58056 1.59283 1.60543 1.60778 1.61306 1.62394 1.63984 1.64393 1.65396 1.66720 1.67506 1.67676 1.68469 1.69672 1.69954 1.72243 1.72520 1.73514 1.73859 1.75122 1.75555 1.77905 1.78755 1.79282 1.80234 1.81398 1.81780 1.82158 1.83524 1.86294 1.87271 1.90862 2.03013 2.03610 2.04037 2.04711 2.05571 2.06595 2.07520 2.09607 2.17047 2.20568 2.24326 2.24736 2.25549 2.29844 2.31530 2.32363 2.33327 2.33989 2.35352 2.36281 2.37232 2.38273 2.39269 2.40784 2.42438 2.42961 2.44635 2.45105 2.49842 2.55274 2.55712 2.56677 2.57747 2.59771 2.59899 2.60865 2.61894 2.66093 2.68321 2.68902 2.70474 2.71347 2.72972 2.73260 2.73574 2.74212 2.75165 2.76759 2.77599 2.78603 2.79178 2.80538 2.81338 2.82352 2.83746 2.85129 2.86832 2.87735 2.88532 2.94652 3.06842 3.07476 3.07996 3.08498 3.09050 3.09142 3.09384 3.09926 3.10311 3.10554 3.10902 3.11257 3.11600 3.12458 3.13392 3.13774 3.13927 3.14790 3.15774 3.16031 3.16230 3.16982 3.17474 3.18217 3.18648 3.18932 3.19879 3.20285 3.21254 3.22134 3.29755 3.30182 3.30726 3.31050 3.31608 3.31932 3.32558 3.32852 3.33497 3.34855 3.36129 3.36789 3.38277 3.38498 3.40824 3.68810 3.69724 3.70330 3.71512 3.71574 3.72483 3.72815 3.73466 3.74073 3.75037 3.76198 3.76301 3.79083 3.79681 3.81114 3.90795 3.91390 3.91526 3.91849 3.92853 3.93061 3.93326 3.93982 3.94695 3.95638 3.96057 3.96278 3.97691 3.99215 4.00473 4.99717 5.00361 5.00601 5.01265 5.02347 5.03289 5.03333 5.04233 5.05381 5.06026 5.06822 5.07274 5.10805 5.16334 5.24381 5.37054 5.38742 5.39869 5.40910 5.41784 5.42072 5.43982 5.44891 5.46363 5.47136 5.48249 5.50500 5.52567 5.53851 5.58145 5.66546 5.66681 5.66946 5.67364 5.67666 5.68162 5.68585 5.68829 5.69957 5.71694 5.74134 5.76132 5.77936 5.79831 5.81286 49.87456 49.88889 49.89416 49.90232 49.91431 49.91942 49.92633 49.92879 49.93670 49.94448 49.95804 49.95946 49.97002 49.97962 50.00441 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 43 44 45 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 O H H H H -0.840886 0.436230 0.307130 -0.742668 0.367159 -0.755452 0.354895 0.363140 0.395780 -0.789401 0.348331 -0.729800 0.424956 -0.783984 0.398049 0.391148 -0.667158 0.287635 0.408703 -0.771871 0.394124 0.386710 -0.769234 0.357215 0.400305 -0.769638 0.384671 0.392650 -0.838663 0.446642 0.403305 -0.804162 0.440128 0.342926 -0.877933 0.422649 0.449395 -0.667216 0.298642 0.387426 -0.751899 0.419036 0.413935 0.320371 0.416678 -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 41 O O O O O O O O O O O O O O O -0.010273 -0.012368 -0.004777 -0.004840 0.002287 0.005213 0.029180 0.008963 -0.011713 0.007683 0.011284 -0.021108 -0.005888 0.018852 -0.012492 0.00000 -2.15680346e-01 -1.41245734e+00 4.84747921e-01 1.76221439e+02 -3.79758721e-01 1.68906964e+02 -1.73295225e-01 1.16668773e+00 1.61656710e+02 -0.0003 0.0005 0.0008 7.8438 9.8318 13.6134 24.9868 36.3760 41.6001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8096 36.3458 41.4879 45.2040 49.7218 53.5375 57.0000 60.0269 61.7696 64.3867 68.9278 73.1759 75.4313 80.9750 89.1974 91.7587 114.6449 142.4544 150.6787 155.3627 166.2513 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF166/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 15-agua/ CONF166 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 43 44 45 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 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 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 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 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 525 A 510 A 510 780 525 75 75 1448.1923607708 45 45 45 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) -0.0492032139 PCM SMD-Coulomb. 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5.849453 5.356270 5.473838 6.209065 4.701916 1.725806 2.266926 2.231637 4.027205 4.812636 3.461970 0.991668 0.000000 5.287960 7.079972 7.914291 6.126188 5.804183 5.217628 5.956982 5.706732 4.864533 7.092820 7.981263 7.337408 6.577707 6.612435 6.728147 6.087367 3.283646 3.867794 2.380630 5.141381 5.803926 5.031687 5.146950 5.722045 4.364878 3.120813 3.797114 3.497471 4.881039 5.466375 4.201254 0.965299 1.562099 0.000000 2.727596 3.744201 4.684046 4.096165 4.329712 4.937471 5.898441 3.558772 4.679037 3.889934 4.798303 4.054440 3.421453 4.195123 3.942882 3.980934 3.772055 4.134073 3.173052 2.748897 2.972077 3.008140 3.901823 4.802353 3.639047 3.975658 4.195732 3.775674 2.774920 3.178876 1.791113 2.753884 3.013008 3.359028 0.000000 3.362377 4.699632 5.608269 4.495816 4.525346 4.748037 5.679389 3.967732 4.426891 4.775747 5.683837 5.009997 4.326298 4.703629 4.613953 4.355073 3.207568 3.658624 2.454905 3.260804 3.688496 3.343364 3.943061 4.777529 3.462176 3.436415 3.781735 3.405594 3.090128 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3.568236 3.084941 3.452985 4.473428 5.411254 2.924434 4.539814 4.071917 4.930659 3.029405 2.141435 4.907487 4.499884 5.019432 5.268572 5.432446 4.614442 3.969959 3.838850 4.424143 5.410171 6.351575 5.216006 3.862977 3.917957 3.344187 3.124081 3.696446 2.376738 3.863107 3.672204 4.498594 1.745209 2.423481 2.456817 4.810843 4.799635 4.125768 2.968132 2.117220 1.551952 3.656221 0.000000 H30O15 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9552,2.457,-.5201;2.71,2.6132,.2007;1.248,4.0612,1.122;-1.5143,1.6023,2.0598;-2.3084,1.0341,2.0212;-3.5122,-.3694,1.7597;-4.2522,-.5707,2.3455;-.7733,.9653,1.9775;-2.8552,-1.0956,1.8845;3.4353,1.9438,.1734;4.2605,2.4439,.1842;1.3931,3.7692,.2133;.5464,3.3461,-.0549;3.1578,-.3978,1.7054;3.3094,.4406,1.2241;3.2637,-1.0938,1.026;.712,-3.4536,-.3751;.479,-3.5018,.5606;-.0106,-2.9358,-.7871;3.0034,.0637,-1.8502;3.2215,.7508,-1.187;3.1584,-.7846,-1.3863;3.1828,-2.286,-.37;3.8393,-2.9781,-.5143;2.3009,-2.7278,-.4023;-3.5598,-.6922,-1.0228;-3.6217,-.5692,-.0539;-3.4663,.215,-1.3866;.404,-.3046,1.4116;1.3609,-.3612,1.6314;.3844,-.1368,.4422;-1.2969,-2.0272,-1.7106;-2.1385,-1.5778,-1.4402;-1.4579,-2.3812,-2.5941;.3086,.1759,-1.3197;-.174,-.6275,-1.6068;1.2458,.0938,-1.6102;-1.5133,-2.2285,1.8025;-1.6489,-2.6469,.9424;-.7605,-1.6079,1.6625;-3.2129,1.8876,-2.0203;-2.4462,2.1827,-1.4789;-1.2363,2.2128,.3917;-3.9434,2.4611,-1.758;-.4948,1.6528,-.8514; 0.3235744 0.2421891 0.1942974 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= 510 RedAO= T EigKep= 9.28D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22714434594 -1147.22714435 1 1.143303680602e+03 -5.607635051564e+03 1.868946524419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT227.700S Thu Jul 18 14:41:05 2024 -19.12868 -19.12854 -19.12845 -19.12818 -19.12682 -19.12518 -19.12417 -19.12263 -19.11770 -19.11721 -19.11628 -19.11321 -19.11308 -19.11303 -19.11172 -1.02935 -1.02372 -1.02293 -1.01997 -1.01580 -1.01479 -1.01205 -1.00903 -1.00566 -1.00531 -0.99972 -0.99620 -0.99274 -0.99202 -0.98612 -0.54267 -0.54165 -0.54122 -0.53828 -0.53589 -0.53526 -0.53422 -0.53138 -0.52816 -0.52708 -0.52500 -0.52362 -0.52078 -0.52026 -0.51606 -0.44751 -0.44105 -0.43112 -0.42603 -0.41903 -0.40842 -0.40492 -0.40031 -0.39942 -0.39372 -0.38865 -0.38029 -0.37904 -0.37261 -0.36407 -0.33218 -0.33068 -0.32815 -0.32759 -0.32604 -0.32464 -0.32389 -0.32204 -0.32126 -0.31878 -0.31730 -0.31658 -0.31507 -0.31314 -0.31237 -0.00272 0.02436 0.02796 0.04408 0.05417 0.06056 0.07036 0.07502 0.07885 0.09240 0.09711 0.10470 0.11101 0.11174 0.11611 0.12450 0.12710 0.13223 0.13619 0.14088 0.14690 0.14965 0.15453 0.15579 0.16267 0.16517 0.16892 0.17309 0.17859 0.18183 0.18202 0.18931 0.19437 0.19755 0.19985 0.20517 0.20548 0.20977 0.21607 0.21914 0.22317 0.22606 0.22959 0.23228 0.23854 0.24306 0.24552 0.25339 0.25449 0.25654 0.25993 0.26284 0.26632 0.27218 0.27333 0.27731 0.27957 0.28273 0.28609 0.28825 0.28958 0.29374 0.29709 0.29977 0.30198 0.30460 0.31337 0.31880 0.32062 0.32595 0.32838 0.32935 0.35312 0.36298 0.37124 0.39642 0.39994 0.42214 0.42866 0.43404 0.44905 0.45213 0.45992 0.46940 0.47520 0.48416 0.49827 0.50830 0.51571 0.52991 0.53148 0.53550 0.54110 0.54653 0.55065 0.55799 0.56190 0.56678 0.57572 0.57894 0.59634 0.60050 0.60511 0.60791 0.61746 0.62443 0.62971 0.63476 0.64189 0.64800 0.66174 0.66337 0.67370 0.67988 0.68828 0.70883 0.70968 0.72005 0.73233 0.76763 0.92952 0.94625 0.95315 0.97022 0.97205 0.97738 0.98019 0.98885 0.99050 0.99415 1.00982 1.01455 1.01740 1.02588 1.02885 1.03143 1.04627 1.05495 1.05705 1.06060 1.06455 1.06795 1.07299 1.07965 1.08397 1.08602 1.08709 1.09275 1.09754 1.10260 1.11057 1.11443 1.11969 1.12821 1.13098 1.13426 1.14391 1.15077 1.15290 1.15964 1.17076 1.18088 1.19191 1.20950 1.22833 1.23603 1.25628 1.26351 1.27021 1.27865 1.28582 1.29116 1.29891 1.30575 1.30816 1.31472 1.32204 1.32472 1.34015 1.34546 1.34687 1.35344 1.36254 1.36871 1.37848 1.37894 1.38470 1.39624 1.40790 1.41672 1.42547 1.43330 1.44380 1.45049 1.46248 1.46587 1.47361 1.48369 1.48773 1.49462 1.50007 1.50816 1.52235 1.52908 1.54337 1.54975 1.56467 1.57030 1.58056 1.59283 1.60543 1.60778 1.61306 1.62394 1.63984 1.64393 1.65396 1.66720 1.67506 1.67676 1.68469 1.69672 1.69954 1.72243 1.72520 1.73514 1.73859 1.75122 1.75555 1.77905 1.78755 1.79282 1.80234 1.81398 1.81780 1.82158 1.83524 1.86294 1.87271 1.90862 2.03013 2.03610 2.04037 2.04711 2.05571 2.06595 2.07520 2.09607 2.17047 2.20568 2.24326 2.24736 2.25549 2.29844 2.31530 2.32363 2.33327 2.33989 2.35352 2.36281 2.37232 2.38273 2.39269 2.40784 2.42439 2.42961 2.44635 2.45105 2.49842 2.55274 2.55712 2.56677 2.57747 2.59771 2.59899 2.60865 2.61894 2.66093 2.68321 2.68902 2.70474 2.71347 2.72972 2.73260 2.73574 2.74212 2.75165 2.76759 2.77599 2.78603 2.79178 2.80538 2.81338 2.82352 2.83746 2.85129 2.86832 2.87735 2.88532 2.94652 3.06842 3.07476 3.07996 3.08498 3.09050 3.09142 3.09384 3.09926 3.10311 3.10554 3.10902 3.11257 3.11600 3.12458 3.13392 3.13774 3.13927 3.14790 3.15774 3.16031 3.16230 3.16982 3.17474 3.18217 3.18648 3.18932 3.19879 3.20285 3.21254 3.22134 3.29755 3.30182 3.30726 3.31050 3.31608 3.31932 3.32558 3.32852 3.33497 3.34855 3.36129 3.36789 3.38277 3.38498 3.40824 3.68810 3.69724 3.70330 3.71512 3.71574 3.72483 3.72815 3.73466 3.74073 3.75037 3.76198 3.76301 3.79083 3.79681 3.81114 3.90795 3.91390 3.91526 3.91849 3.92853 3.93061 3.93326 3.93982 3.94695 3.95638 3.96057 3.96278 3.97691 3.99215 4.00473 4.99717 5.00361 5.00601 5.01265 5.02347 5.03289 5.03333 5.04233 5.05381 5.06026 5.06822 5.07274 5.10805 5.16333 5.24381 5.37054 5.38742 5.39869 5.40910 5.41784 5.42072 5.43982 5.44891 5.46363 5.47136 5.48249 5.50500 5.52567 5.53851 5.58145 5.66546 5.66681 5.66946 5.67364 5.67666 5.68162 5.68585 5.68829 5.69957 5.71694 5.74134 5.76132 5.77936 5.79831 5.81286 49.87456 49.88889 49.89416 49.90232 49.91431 49.91942 49.92633 49.92879 49.93670 49.94448 49.95804 49.95947 49.97002 49.97962 50.00441 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 43 44 45 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 O H H H H -0.840885 0.436230 0.307131 -0.742668 0.367159 -0.755453 0.354895 0.363140 0.395780 -0.789402 0.348332 -0.729802 0.424957 -0.783984 0.398049 0.391148 -0.667158 0.287635 0.408703 -0.771871 0.394124 0.386710 -0.769234 0.357215 0.400305 -0.769637 0.384670 0.392649 -0.838663 0.446642 0.403305 -0.804160 0.440127 0.342925 -0.877934 0.422649 0.449396 -0.667215 0.298641 0.387426 -0.751900 0.419036 0.413935 0.320371 0.416677 -0.00000 -0.5482 -3.5901 1.2321 3.8350 -86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1105 15.4194 5.2135 -20.6330 0.6748 -6.5957 11.1105 11.1936 -18.5747 -12.2256 34.6197 24.2690 48.3384 -42.0552 -27.5513 12.6204 26.5589 -3036.4699 -2560.0121 -1420.6072 -100.4389 -286.1544 -78.0932 123.2471 -40.4964 109.7148 -679.4999 -939.6951 -625.7879 -3.0228 90.7235 83.3989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271443 RMSD=7.012e-09 Dipole=-0.2967217,-1.3033286,-0.6998786 Quadrupole=10.951995,6.5541916,-17.5061866,-1.7324093,-6.1997683,-2.7004525 PG=C01 [X(H30O15)] 0 1.7704493575 1.8076795158 0.9176409826 0 -1.5131748266 3.4463811875 0.2035602965 0 0.442381162 4.3459534875 -0.467016083 0 2.1397667365 1.1834019551 -1.7605760767 0 2.659101543 0.356923654 -1.8061656162 0 3.229966618 -1.4205549378 -1.7605437974 0 3.8781010987 -1.8019142696 -2.3652797353 0 1.2105116529 0.8711146176 -1.7851689246 0 2.3588594223 -1.816641113 -2.0031634025 0 -2.4363025576 3.1064216057 0.1196024605 0 -3.0117658306 3.878548783 0.1817808 0 0.1383182164 4.0042044113 0.383165548 0 0.7453218444 3.2573463633 0.5875304788 0 -2.9537356176 1.0803892326 -1.7604871232 0 -2.8123560952 1.835237198 -1.1540563015 0 -3.3574670807 0.3873459228 -1.2001251953 0 -1.9736481699 -2.9393481404 -0.1700353703 0 -1.713792504 -2.9380035382 -1.0999648715 0 -1.1389185274 -2.7997407009 0.3237354384 0 -2.8753142651 0.9344524677 1.8244626698 0 -2.7756386535 1.7402052646 1.2763770705 0 -3.3051654931 0.2845586476 1.2314365109 0 -3.8217172908 -0.9327376793 -0.0091299276 0 -4.6975875312 -1.3363145531 0.0194243058 0 -3.1735037429 -1.6762155342 -0.0403715613 0 2.9676512416 -2.1319928549 0.936526561 0 3.1355257497 -1.9043685301 -0.0004052464 0 3.1964608894 -1.3194451732 1.4381769718 0 -0.3912741101 0.0770372697 -1.4353792413 0 -1.2829374581 0.4204507445 -1.6683999933 0 -0.3750109013 0.0841422057 -0.4515664106 0 0.3292059671 -2.59042341 1.3884691873 0 1.2938614264 -2.4608912903 1.1985568761 0 0.2867448187 -3.1015649796 2.2062302527 0 -0.3052944261 0.0888972299 1.3381828668 0 -0.1787776809 -0.8697762727 1.4984377237 0 -1.2223425644 0.3284544866 1.6051094965 0 0.6882537991 -2.3537270072 -2.1107353456 0 0.5997911936 -2.9107205377 -1.3264786539 0 0.2148098728 -1.5205800578 -1.8801532157 0 3.5456557531 0.2145570427 2.325890691 0 2.9830035548 0.8531324585 1.8321945621 0 1.9998572887 1.6081647485 -0.0191136566 0 4.4533846803 0.4986437359 2.1626630772 0 1.0215998823 1.2002422549 1.1145380724 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7704,1.8077,.9176;-1.5132,3.4464,.2036;.4424,4.346,-.467;2.1398,1.1834,-1.7606;2.6591,.3569,-1.8062;3.23,-1.4206,-1.7605;3.8781,-1.8019,-2.3653;1.2105,.8711,-1.7852;2.3589,-1.8166,-2.0032;-2.4363,3.1064,.1196;-3.0118,3.8785,.1818;.1383,4.0042,.3832;.7453,3.2573,.5875;-2.9537,1.0804,-1.7605;-2.8124,1.8352,-1.1541;-3.3575,.3873,-1.2001;-1.9736,-2.9393,-.17;-1.7138,-2.938,-1.1;-1.1389,-2.7997,.3237;-2.8753,.9345,1.8245;-2.7756,1.7402,1.2764;-3.3052,.2846,1.2314;-3.8217,-.9327,-.0091;-4.6976,-1.3363,.0194;-3.1735,-1.6762,-.0404;2.9677,-2.132,.9365;3.1355,-1.9044,-.0004;3.1965,-1.3194,1.4382;-.3913,.077,-1.4354;-1.2829,.4205,-1.6684;-.375,.0841,-.4516;.3292,-2.5904,1.3885;1.2939,-2.4609,1.1986;.2867,-3.1016,2.2062;-.3053,.0889,1.3382;-.1788,-.8698,1.4984;-1.2223,.3285,1.6051;.6883,-2.3537,-2.1107;.5998,-2.9107,-1.3265;.2148,-1.5206,-1.8802;3.5457,.2146,2.3259;2.983,.8531,1.8322;1.9999,1.6082,-.0191;4.4534,.4986,2.1627;1.0216,1.2002,1.1145; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF166/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 15-agua/ CONF166 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 43 44 45 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 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 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 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 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 525 A 510 A 510 780 525 75 75 1448.1923607708 45 45 45 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) -0.0492032139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738642 0.000000 3.181804 2.254574 0.000000 2.774701 4.724710 3.815252 0.000000 3.211467 5.567013 4.755999 0.977166 0.000000 4.441212 7.074049 6.534253 2.822964 1.867458 0.000000 5.314972 7.950434 7.294097 3.507077 2.541486 0.964997 0.000000 2.914767 4.243290 3.795004 0.980634 1.537285 3.054596 3.820687 0.000000 4.691804 6.896498 6.634019 3.017799 2.203029 0.987206 1.561871 2.930914 0.000000 4.474411 0.987313 3.188633 5.307870 6.101759 7.492334 8.374849 4.682308 7.192792 0.000000 5.263038 1.559814 3.545495 6.129833 6.965092 8.415007 9.285766 5.544473 8.127286 0.964989 0.000000 2.788232 1.752385 0.965430 4.069195 4.944712 6.601651 7.433098 3.958222 6.671403 2.739371 3.159015 0.000000 1.805933 2.298690 1.545609 3.429187 4.219572 5.793934 6.643005 3.397088 5.921195 3.219389 3.829652 0.983878 0.000000 5.478982 3.395676 4.885753 5.094544 5.659455 6.670299 7.439586 4.169576 6.056017 2.811989 3.406680 4.764949 4.892377 0.000000 5.029393 2.475233 4.167617 5.031528 5.705042 6.890404 7.710911 4.184651 6.387384 1.838351 2.449356 3.971643 4.208633 0.978541 0.000000 5.726937 3.837896 5.535961 5.582776 6.047091 6.853967 7.648784 4.630630 6.178901 3.159683 3.770633 5.273423 5.316530 0.978424 1.547791 0.000000 6.142929 6.413201 7.681212 6.037141 5.916477 5.649253 6.352623 5.221796 4.836471 6.070360 6.905446 7.278692 6.809238 4.432651 4.946554 3.747390 0.000000 6.223518 6.519187 7.622712 5.680872 5.520640 5.213422 5.844741 4.850819 4.319689 6.208417 7.056415 7.336501 6.875845 4.256904 4.898326 3.710748 0.965555 0.000000 5.481374 6.258478 7.361164 5.564131 5.378286 5.033243 5.779009 4.841743 4.314556 6.050424 6.937381 6.923044 6.348878 4.763712 5.144636 4.171526 0.979833 1.541596 0.000000 4.813312 3.285199 5.281696 6.169726 6.644152 7.461420 8.405371 5.452286 7.043849 2.795841 3.374126 4.536816 4.476030 3.588776 3.112387 3.111258 4.449422 4.989722 4.383087 0.000000 4.560719 2.378190 4.492771 5.804681 6.399370 7.435092 8.371411 5.100762 7.054758 1.822038 2.413796 3.796665 3.895304 3.112815 2.432568 2.881287 4.963216 5.353518 4.919094 0.979577 0.000000 5.308506 3.776888 5.781330 6.277527 6.693635 7.386969 8.299943 5.462170 6.852653 3.154997 3.755613 5.139349 5.065425 3.115840 2.887567 2.434295 3.759074 4.284018 3.876783 0.979191 1.549621 0.000000 6.296119 4.954926 6.801233 6.563909 6.847888 7.282284 8.099019 5.633074 6.554158 4.272090 4.882719 6.341070 6.226609 2.805944 3.160910 1.837558 2.732716 3.107146 3.285408 2.782829 3.145065 1.813185 0.000000 7.247551 5.748788 7.677504 7.501119 7.766641 8.125361 8.913250 6.560102 7.356291 4.986116 5.482988 7.213836 7.144909 3.471248 3.871679 2.500846 3.166300 3.566717 3.859838 3.425672 3.839113 2.456632 0.964800 0.000000 6.123560 5.390472 7.037270 6.274341 6.424248 6.635419 7.426044 5.362164 5.871909 4.841764 5.561557 6.588985 6.331784 3.256680 3.701489 2.374270 1.746989 2.201273 2.352535 3.222128 3.682941 2.340826 0.986872 1.562671 0.000000 4.117605 7.192586 7.093004 4.353343 3.716486 2.801632 3.440900 4.417445 3.018584 7.570407 8.511738 6.779694 5.839993 7.256453 7.315595 7.135788 5.127645 5.168449 4.205391 6.658210 6.935041 6.728664 6.959023 7.760803 6.235050 0.000000 4.060239 7.091018 6.821824 3.691079 2.932779 1.827863 2.480836 3.820257 2.149871 7.494511 8.441831 6.636386 5.718570 7.006124 7.119892 6.989295 5.215709 5.078712 4.379227 6.893420 7.060804 6.913128 7.024769 7.853709 6.313280 0.978691 0.000000 3.476115 6.813079 6.581144 4.196769 3.691169 3.200494 3.894059 4.374072 3.576535 7.283884 8.193885 6.229489 5.261055 7.335910 7.264818 7.268270 5.651589 5.759556 4.714740 6.488122 6.712199 6.699755 7.176285 8.020545 6.549034 0.981958 1.554145 0.000000 3.633851 3.911171 4.456047 2.781360 3.085549 3.932162 4.756337 1.821711 3.386980 3.972062 4.892205 4.360071 3.936798 2.771032 3.005337 2.991644 3.633674 3.309385 3.453883 4.187145 3.975543 3.955469 3.849906 4.760079 3.572218 4.667776 4.292253 4.804095 0.000000 4.234995 3.565599 4.453046 3.507919 3.944957 4.874843 5.662232 2.536537 4.287112 3.426608 4.286077 4.367171 4.153437 1.798768 2.145994 2.126982 3.743050 3.433361 3.789324 3.872977 3.555506 3.537927 3.321099 4.194617 3.258946 5.600725 5.264011 5.722156 0.983512 0.000000 3.073810 3.609607 4.339517 3.040721 3.333945 4.119878 5.030752 2.216236 3.673483 3.702611 4.663810 4.040690 3.521944 3.058693 3.082284 3.089873 3.431675 3.368400 3.082439 3.486381 3.389889 3.385036 3.620715 4.574298 3.331592 4.243990 4.059752 4.277452 0.983973 1.555030 0.000000 4.652115 6.421946 7.181153 5.237974 4.931628 4.438388 5.225613 4.778172 4.027580 6.458491 7.380094 6.673544 5.917015 5.845383 5.993356 5.399953 2.802467 3.238357 1.825613 4.783700 5.329819 4.636684 4.683094 5.358706 3.891830 2.715843 3.205476 3.136719 3.950767 4.583538 3.321890 0.000000 4.304271 6.615538 7.059199 4.770000 4.339622 3.686066 4.451233 4.473458 3.435155 6.787727 7.730508 6.617976 5.776893 6.272056 6.391598 5.958271 3.574715 3.815340 2.607403 5.413145 5.849453 5.356270 5.473838 6.209065 4.701916 1.725806 2.266926 2.231637 4.027205 4.812636 3.461970 0.991668 0.000000 5.287960 7.079972 7.914291 6.126188 5.804183 5.217628 5.956982 5.706732 4.864533 7.092820 7.981263 7.337408 6.577707 6.612435 6.728147 6.087367 3.283646 3.867794 2.380630 5.141381 5.803926 5.031687 5.146950 5.722045 4.364878 3.120813 3.797114 3.497471 4.881039 5.466375 4.201254 0.965299 1.562099 0.000000 2.727596 3.744201 4.684046 4.096165 4.329712 4.937471 5.898441 3.558772 4.679037 3.889934 4.798303 4.054440 3.421453 4.195123 3.942882 3.980934 3.772055 4.134073 3.173052 2.748897 2.972077 3.008140 3.901823 4.802353 3.639047 3.975658 4.195732 3.775674 2.774920 3.178876 1.791113 2.753884 3.013008 3.359028 0.000000 3.362377 4.699632 5.608269 4.495816 4.525346 4.748037 5.679389 3.967732 4.426891 4.775747 5.683837 5.009997 4.326298 4.703629 4.613953 4.355073 3.207568 3.658624 2.454905 3.260804 3.688496 3.343364 3.943061 4.777529 3.462176 3.436415 3.781735 3.405594 3.090128 3.593427 2.179675 1.797433 2.188662 2.387166 0.980175 0.000000 3.408449 3.430800 4.817189 4.833483 5.167516 5.848907 6.805658 4.207998 5.517796 3.376023 4.222685 4.105567 3.672271 3.858804 3.523001 3.525843 3.793960 4.269508 3.381491 1.774166 2.124579 2.116532 3.309550 4.166915 3.245511 4.904779 5.153076 4.719032 3.162034 3.275362 2.237761 3.312716 3.778494 3.795224 0.984690 1.592534 0.000000 5.259231 6.621443 6.902752 3.839373 3.365209 2.730155 3.247217 3.283040 1.758112 6.674615 7.601779 6.851661 6.226399 5.017959 5.542285 4.970971 3.345892 2.670742 3.076383 6.244752 6.342820 5.837642 5.174533 5.880476 4.433802 3.811906 3.262600 4.467171 2.744103 3.431810 3.134738 3.525532 3.365956 4.399621 4.341496 3.997497 4.965076 0.000000 5.354420 6.871564 7.309088 4.395657 3.892089 3.053986 3.613291 3.858193 2.179274 6.893114 7.836604 7.138069 6.459850 5.361425 5.847785 5.152970 2.821484 2.324806 2.399716 6.065488 6.308684 5.656980 5.019717 5.687920 4.173228 3.366656 3.033342 4.113170 3.149725 3.841651 3.268779 2.747135 2.657044 3.551683 4.113065 3.570963 4.733565 0.965984 0.000000 4.617898 5.656721 6.038622 3.321337 3.083027 3.019186 3.705968 2.592421 2.167887 5.695311 6.619136 5.970905 5.403655 4.101103 4.577386 4.106554 3.118775 2.517398 2.885474 5.412969 5.434996 5.032966 4.487743 5.270104 3.858716 3.985680 3.494471 4.465648 1.765656 2.460831 2.227977 3.441154 3.395143 4.382148 3.635741 3.463139 4.198975 0.985622 1.545075 0.000000 2.769939 6.367161 5.873592 4.428814 4.228491 4.412731 5.117007 4.773340 4.926963 7.001029 7.811646 5.453949 4.485792 7.725946 7.427042 7.753435 6.829310 7.024025 5.919447 6.480628 6.586945 6.938046 7.813245 8.699198 7.370300 2.787601 3.173280 1.806415 5.446603 6.269933 4.806548 4.369465 3.674164 4.650966 3.977584 3.966341 4.823516 5.868942 5.637844 5.638798 0.000000 1.793838 5.439946 4.892947 3.705149 3.686299 4.258922 5.046708 4.028321 4.714575 6.113850 6.914786 4.485663 3.512357 6.942901 6.593058 7.043684 6.554405 6.710452 5.710444 5.858887 5.853016 6.342338 7.272141 8.189707 6.914238 3.116638 3.314438 2.218312 4.760789 5.535307 4.133179 4.370081 3.773255 4.800973 3.411892 3.616168 4.244030 5.576425 5.461090 5.203742 0.983917 0.000000 0.984857 3.971148 3.181483 1.797968 2.278983 3.703902 4.545430 2.070087 3.974246 4.684392 5.505576 3.060745 2.159092 5.277216 4.949450 5.620152 6.040811 5.968842 5.422093 5.255469 4.949858 5.608839 6.351930 7.316229 6.127909 3.979780 3.691610 3.482306 3.172959 3.861030 2.854761 4.732917 4.305621 5.483472 3.076386 3.631749 3.828620 4.668166 4.908127 4.054492 3.135392 2.228002 0.000000 3.234470 6.937368 6.148590 4.605815 4.357882 4.535596 5.111339 5.122532 5.205928 7.644762 8.430666 5.837411 4.882746 8.402081 8.098031 8.504713 7.652975 7.777491 6.747952 7.349431 7.388217 7.817168 8.674264 9.576055 8.231209 3.260531 3.491430 2.325980 6.049329 6.898445 5.506306 5.210620 4.435193 5.506749 4.846925 4.875520 5.705586 6.369785 6.216756 6.195736 0.965049 1.548190 3.465687 0.000000 0.984136 3.507150 3.568236 3.084941 3.452985 4.473428 5.411254 2.924434 4.539814 4.071917 4.930659 3.029405 2.141435 4.907487 4.499884 5.019432 5.268572 5.432446 4.614442 3.969959 3.838850 4.424143 5.410171 6.351575 5.216006 3.862977 3.917957 3.344187 3.124081 3.696446 2.376738 3.863107 3.672204 4.498594 1.745209 2.423481 2.456817 4.810843 4.799635 4.125768 2.968132 2.117220 1.551952 3.656221 0.000000 H30O15 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9552,2.457,-.5201;2.71,2.6132,.2007;1.248,4.0612,1.122;-1.5143,1.6023,2.0598;-2.3084,1.0341,2.0212;-3.5122,-.3694,1.7597;-4.2522,-.5707,2.3455;-.7733,.9653,1.9775;-2.8552,-1.0956,1.8845;3.4353,1.9438,.1734;4.2605,2.4439,.1842;1.3931,3.7692,.2133;.5464,3.3461,-.0549;3.1578,-.3978,1.7054;3.3094,.4406,1.2241;3.2637,-1.0938,1.026;.712,-3.4536,-.3751;.479,-3.5018,.5606;-.0106,-2.9358,-.7871;3.0034,.0637,-1.8502;3.2215,.7508,-1.187;3.1584,-.7846,-1.3863;3.1828,-2.286,-.37;3.8393,-2.9781,-.5143;2.3009,-2.7278,-.4023;-3.5598,-.6922,-1.0228;-3.6217,-.5692,-.0539;-3.4663,.215,-1.3866;.404,-.3046,1.4116;1.3609,-.3612,1.6314;.3844,-.1368,.4422;-1.2969,-2.0272,-1.7106;-2.1385,-1.5778,-1.4402;-1.4579,-2.3812,-2.5941;.3086,.1759,-1.3197;-.174,-.6275,-1.6068;1.2458,.0938,-1.6102;-1.5133,-2.2285,1.8025;-1.6489,-2.6469,.9424;-.7605,-1.6079,1.6625;-3.2129,1.8876,-2.0203;-2.4462,2.1827,-1.4789;-1.2363,2.2128,.3917;-3.9434,2.4611,-1.758;-.4948,1.6528,-.8514; 0.3235744 0.2421891 0.1942974 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= 510 RedAO= T EigKep= 9.28D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22714434594 -1147.22714435 1 1.143303680602e+03 -5.607635051564e+03 1.868946524419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT18485.600S Thu Jul 18 15:01:42 2024 -19.12868 -19.12854 -19.12845 -19.12818 -19.12682 -19.12518 -19.12417 -19.12263 -19.11770 -19.11721 -19.11628 -19.11321 -19.11308 -19.11303 -19.11172 -1.02935 -1.02372 -1.02293 -1.01997 -1.01580 -1.01479 -1.01205 -1.00903 -1.00566 -1.00531 -0.99972 -0.99620 -0.99274 -0.99202 -0.98612 -0.54267 -0.54165 -0.54122 -0.53828 -0.53589 -0.53526 -0.53422 -0.53138 -0.52816 -0.52708 -0.52500 -0.52362 -0.52078 -0.52026 -0.51606 -0.44751 -0.44105 -0.43112 -0.42603 -0.41903 -0.40842 -0.40492 -0.40031 -0.39942 -0.39372 -0.38865 -0.38029 -0.37904 -0.37261 -0.36407 -0.33218 -0.33068 -0.32815 -0.32759 -0.32604 -0.32464 -0.32389 -0.32204 -0.32126 -0.31878 -0.31730 -0.31658 -0.31507 -0.31314 -0.31237 -0.00272 0.02436 0.02796 0.04408 0.05417 0.06056 0.07036 0.07502 0.07885 0.09240 0.09711 0.10470 0.11101 0.11174 0.11611 0.12450 0.12710 0.13223 0.13619 0.14088 0.14690 0.14965 0.15453 0.15579 0.16267 0.16517 0.16892 0.17309 0.17859 0.18183 0.18202 0.18931 0.19437 0.19755 0.19985 0.20517 0.20548 0.20977 0.21607 0.21914 0.22317 0.22606 0.22959 0.23228 0.23854 0.24306 0.24552 0.25339 0.25449 0.25654 0.25993 0.26284 0.26632 0.27218 0.27333 0.27731 0.27957 0.28273 0.28609 0.28825 0.28958 0.29374 0.29709 0.29977 0.30198 0.30460 0.31337 0.31880 0.32062 0.32595 0.32838 0.32935 0.35312 0.36298 0.37124 0.39642 0.39994 0.42214 0.42866 0.43404 0.44905 0.45213 0.45992 0.46940 0.47520 0.48416 0.49827 0.50830 0.51571 0.52991 0.53148 0.53550 0.54110 0.54653 0.55065 0.55799 0.56190 0.56678 0.57572 0.57894 0.59634 0.60050 0.60511 0.60791 0.61746 0.62443 0.62971 0.63476 0.64189 0.64800 0.66174 0.66337 0.67370 0.67988 0.68828 0.70883 0.70968 0.72005 0.73233 0.76763 0.92952 0.94625 0.95315 0.97022 0.97205 0.97738 0.98019 0.98885 0.99050 0.99415 1.00982 1.01455 1.01740 1.02588 1.02885 1.03143 1.04627 1.05495 1.05705 1.06060 1.06455 1.06795 1.07299 1.07965 1.08397 1.08602 1.08709 1.09275 1.09754 1.10260 1.11057 1.11443 1.11969 1.12821 1.13098 1.13426 1.14391 1.15077 1.15290 1.15964 1.17076 1.18088 1.19191 1.20950 1.22833 1.23603 1.25628 1.26351 1.27021 1.27865 1.28582 1.29116 1.29891 1.30575 1.30816 1.31472 1.32204 1.32472 1.34015 1.34546 1.34687 1.35344 1.36254 1.36871 1.37848 1.37894 1.38470 1.39624 1.40790 1.41672 1.42547 1.43330 1.44380 1.45049 1.46248 1.46587 1.47361 1.48369 1.48773 1.49462 1.50007 1.50816 1.52235 1.52908 1.54337 1.54975 1.56467 1.57030 1.58056 1.59283 1.60543 1.60778 1.61306 1.62394 1.63984 1.64393 1.65396 1.66720 1.67506 1.67676 1.68469 1.69672 1.69954 1.72243 1.72520 1.73514 1.73859 1.75122 1.75555 1.77905 1.78755 1.79282 1.80234 1.81398 1.81780 1.82158 1.83524 1.86294 1.87271 1.90862 2.03013 2.03610 2.04037 2.04711 2.05571 2.06595 2.07520 2.09607 2.17047 2.20568 2.24326 2.24736 2.25549 2.29844 2.31530 2.32363 2.33327 2.33989 2.35352 2.36281 2.37232 2.38273 2.39269 2.40784 2.42439 2.42961 2.44635 2.45105 2.49842 2.55274 2.55712 2.56677 2.57747 2.59771 2.59899 2.60865 2.61894 2.66093 2.68321 2.68902 2.70474 2.71347 2.72972 2.73260 2.73574 2.74212 2.75165 2.76759 2.77599 2.78603 2.79178 2.80538 2.81338 2.82352 2.83746 2.85129 2.86832 2.87735 2.88532 2.94652 3.06842 3.07476 3.07996 3.08498 3.09050 3.09142 3.09384 3.09926 3.10311 3.10554 3.10902 3.11257 3.11600 3.12458 3.13392 3.13774 3.13927 3.14790 3.15774 3.16031 3.16230 3.16982 3.17474 3.18217 3.18648 3.18932 3.19879 3.20285 3.21254 3.22134 3.29755 3.30182 3.30726 3.31050 3.31608 3.31932 3.32558 3.32852 3.33497 3.34855 3.36129 3.36789 3.38277 3.38498 3.40824 3.68810 3.69724 3.70330 3.71512 3.71574 3.72483 3.72815 3.73466 3.74073 3.75037 3.76198 3.76301 3.79083 3.79681 3.81114 3.90795 3.91390 3.91526 3.91849 3.92853 3.93061 3.93326 3.93982 3.94695 3.95638 3.96057 3.96278 3.97691 3.99215 4.00473 4.99717 5.00361 5.00601 5.01265 5.02347 5.03289 5.03333 5.04233 5.05381 5.06026 5.06822 5.07274 5.10805 5.16333 5.24381 5.37054 5.38742 5.39869 5.40910 5.41784 5.42072 5.43982 5.44891 5.46363 5.47136 5.48249 5.50500 5.52567 5.53851 5.58145 5.66546 5.66681 5.66946 5.67364 5.67666 5.68162 5.68585 5.68829 5.69957 5.71694 5.74134 5.76132 5.77936 5.79831 5.81286 49.87456 49.88889 49.89416 49.90232 49.91431 49.91942 49.92633 49.92879 49.93670 49.94448 49.95804 49.95947 49.97002 49.97962 50.00441 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 43 44 45 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 O H H H H -0.840885 0.436230 0.307131 -0.742668 0.367159 -0.755453 0.354895 0.363140 0.395780 -0.789402 0.348332 -0.729802 0.424957 -0.783984 0.398049 0.391148 -0.667158 0.287635 0.408703 -0.771871 0.394124 0.386710 -0.769234 0.357215 0.400305 -0.769637 0.384670 0.392649 -0.838663 0.446642 0.403305 -0.804160 0.440127 0.342925 -0.877934 0.422649 0.449396 -0.667215 0.298641 0.387426 -0.751900 0.419036 0.413935 0.320371 0.416677 -0.00000 -0.5482 -3.5901 1.2321 3.8350 -86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1105 15.4194 5.2135 -20.6330 0.6748 -6.5957 11.1105 11.1936 -18.5747 -12.2256 34.6197 24.2690 48.3384 -42.0552 -27.5513 12.6204 26.5589 -3036.4699 -2560.0121 -1420.6072 -100.4389 -286.1544 -78.0932 123.2471 -40.4964 109.7148 -679.4999 -939.6951 -625.7879 -3.0228 90.7235 83.3989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2271443 RMSD=7.012e-09 Dipole=-0.2967217,-1.3033286,-0.6998786 Quadrupole=10.951995,6.5541916,-17.5061866,-1.7324093,-6.1997683,-2.7004525 PG=C01 [X(H30O15)] 0 1.7704493575 1.8076795158 0.9176409826 0 -1.5131748266 3.4463811875 0.2035602965 0 0.442381162 4.3459534875 -0.467016083 0 2.1397667365 1.1834019551 -1.7605760767 0 2.659101543 0.356923654 -1.8061656162 0 3.229966618 -1.4205549378 -1.7605437974 0 3.8781010987 -1.8019142696 -2.3652797353 0 1.2105116529 0.8711146176 -1.7851689246 0 2.3588594223 -1.816641113 -2.0031634025 0 -2.4363025576 3.1064216057 0.1196024605 0 -3.0117658306 3.878548783 0.1817808 0 0.1383182164 4.0042044113 0.383165548 0 0.7453218444 3.2573463633 0.5875304788 0 -2.9537356176 1.0803892326 -1.7604871232 0 -2.8123560952 1.835237198 -1.1540563015 0 -3.3574670807 0.3873459228 -1.2001251953 0 -1.9736481699 -2.9393481404 -0.1700353703 0 -1.713792504 -2.9380035382 -1.0999648715 0 -1.1389185274 -2.7997407009 0.3237354384 0 -2.8753142651 0.9344524677 1.8244626698 0 -2.7756386535 1.7402052646 1.2763770705 0 -3.3051654931 0.2845586476 1.2314365109 0 -3.8217172908 -0.9327376793 -0.0091299276 0 -4.6975875312 -1.3363145531 0.0194243058 0 -3.1735037429 -1.6762155342 -0.0403715613 0 2.9676512416 -2.1319928549 0.936526561 0 3.1355257497 -1.9043685301 -0.0004052464 0 3.1964608894 -1.3194451732 1.4381769718 0 -0.3912741101 0.0770372697 -1.4353792413 0 -1.2829374581 0.4204507445 -1.6683999933 0 -0.3750109013 0.0841422057 -0.4515664106 0 0.3292059671 -2.59042341 1.3884691873 0 1.2938614264 -2.4608912903 1.1985568761 0 0.2867448187 -3.1015649796 2.2062302527 0 -0.3052944261 0.0888972299 1.3381828668 0 -0.1787776809 -0.8697762727 1.4984377237 0 -1.2223425644 0.3284544866 1.6051094965 0 0.6882537991 -2.3537270072 -2.1107353456 0 0.5997911936 -2.9107205377 -1.3264786539 0 0.2148098728 -1.5205800578 -1.8801532157 0 3.5456557531 0.2145570427 2.325890691 0 2.9830035548 0.8531324585 1.8321945621 0 1.9998572887 1.6081647485 -0.0191136566 0 4.4533846803 0.4986437359 2.1626630772 0 1.0215998823 1.2002422549 1.1145380724 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7704,1.8077,.9176;-1.5132,3.4464,.2036;.4424,4.346,-.467;2.1398,1.1834,-1.7606;2.6591,.3569,-1.8062;3.23,-1.4206,-1.7605;3.8781,-1.8019,-2.3653;1.2105,.8711,-1.7852;2.3589,-1.8166,-2.0032;-2.4363,3.1064,.1196;-3.0118,3.8785,.1818;.1383,4.0042,.3832;.7453,3.2573,.5875;-2.9537,1.0804,-1.7605;-2.8124,1.8352,-1.1541;-3.3575,.3873,-1.2001;-1.9736,-2.9393,-.17;-1.7138,-2.938,-1.1;-1.1389,-2.7997,.3237;-2.8753,.9345,1.8245;-2.7756,1.7402,1.2764;-3.3052,.2846,1.2314;-3.8217,-.9327,-.0091;-4.6976,-1.3363,.0194;-3.1735,-1.6762,-.0404;2.9677,-2.132,.9365;3.1355,-1.9044,-.0004;3.1965,-1.3194,1.4382;-.3913,.077,-1.4354;-1.2829,.4205,-1.6684;-.375,.0841,-.4516;.3292,-2.5904,1.3885;1.2939,-2.4609,1.1986;.2867,-3.1016,2.2062;-.3053,.0889,1.3382;-.1788,-.8698,1.4984;-1.2223,.3285,1.6051;.6883,-2.3537,-2.1107;.5998,-2.9107,-1.3265;.2148,-1.5206,-1.8802;3.5457,.2146,2.3259;2.983,.8531,1.8322;1.9999,1.6082,-.0191;4.4534,.4986,2.1627;1.0216,1.2002,1.1145; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF166/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 15-agua/ CONF166 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 43 44 45 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 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 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 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 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 945 A 855 A 855 1200 945 75 75 1448.1923607708 45 45 45 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) -0.0492032139 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.738642 0.000000 3.181804 2.254574 0.000000 2.774701 4.724710 3.815252 0.000000 3.211467 5.567013 4.755999 0.977166 0.000000 4.441212 7.074049 6.534253 2.822964 1.867458 0.000000 5.314972 7.950434 7.294097 3.507077 2.541486 0.964997 0.000000 2.914767 4.243290 3.795004 0.980634 1.537285 3.054596 3.820687 0.000000 4.691804 6.896498 6.634019 3.017799 2.203029 0.987206 1.561871 2.930914 0.000000 4.474411 0.987313 3.188633 5.307870 6.101759 7.492334 8.374849 4.682308 7.192792 0.000000 5.263038 1.559814 3.545495 6.129833 6.965092 8.415007 9.285766 5.544473 8.127286 0.964989 0.000000 2.788232 1.752385 0.965430 4.069195 4.944712 6.601651 7.433098 3.958222 6.671403 2.739371 3.159015 0.000000 1.805933 2.298690 1.545609 3.429187 4.219572 5.793934 6.643005 3.397088 5.921195 3.219389 3.829652 0.983878 0.000000 5.478982 3.395676 4.885753 5.094544 5.659455 6.670299 7.439586 4.169576 6.056017 2.811989 3.406680 4.764949 4.892377 0.000000 5.029393 2.475233 4.167617 5.031528 5.705042 6.890404 7.710911 4.184651 6.387384 1.838351 2.449356 3.971643 4.208633 0.978541 0.000000 5.726937 3.837896 5.535961 5.582776 6.047091 6.853967 7.648784 4.630630 6.178901 3.159683 3.770633 5.273423 5.316530 0.978424 1.547791 0.000000 6.142929 6.413201 7.681212 6.037141 5.916477 5.649253 6.352623 5.221796 4.836471 6.070360 6.905446 7.278692 6.809238 4.432651 4.946554 3.747390 0.000000 6.223518 6.519187 7.622712 5.680872 5.520640 5.213422 5.844741 4.850819 4.319689 6.208417 7.056415 7.336501 6.875845 4.256904 4.898326 3.710748 0.965555 0.000000 5.481374 6.258478 7.361164 5.564131 5.378286 5.033243 5.779009 4.841743 4.314556 6.050424 6.937381 6.923044 6.348878 4.763712 5.144636 4.171526 0.979833 1.541596 0.000000 4.813312 3.285199 5.281696 6.169726 6.644152 7.461420 8.405371 5.452286 7.043849 2.795841 3.374126 4.536816 4.476030 3.588776 3.112387 3.111258 4.449422 4.989722 4.383087 0.000000 4.560719 2.378190 4.492771 5.804681 6.399370 7.435092 8.371411 5.100762 7.054758 1.822038 2.413796 3.796665 3.895304 3.112815 2.432568 2.881287 4.963216 5.353518 4.919094 0.979577 0.000000 5.308506 3.776888 5.781330 6.277527 6.693635 7.386969 8.299943 5.462170 6.852653 3.154997 3.755613 5.139349 5.065425 3.115840 2.887567 2.434295 3.759074 4.284018 3.876783 0.979191 1.549621 0.000000 6.296119 4.954926 6.801233 6.563909 6.847888 7.282284 8.099019 5.633074 6.554158 4.272090 4.882719 6.341070 6.226609 2.805944 3.160910 1.837558 2.732716 3.107146 3.285408 2.782829 3.145065 1.813185 0.000000 7.247551 5.748788 7.677504 7.501119 7.766641 8.125361 8.913250 6.560102 7.356291 4.986116 5.482988 7.213836 7.144909 3.471248 3.871679 2.500846 3.166300 3.566717 3.859838 3.425672 3.839113 2.456632 0.964800 0.000000 6.123560 5.390472 7.037270 6.274341 6.424248 6.635419 7.426044 5.362164 5.871909 4.841764 5.561557 6.588985 6.331784 3.256680 3.701489 2.374270 1.746989 2.201273 2.352535 3.222128 3.682941 2.340826 0.986872 1.562671 0.000000 4.117605 7.192586 7.093004 4.353343 3.716486 2.801632 3.440900 4.417445 3.018584 7.570407 8.511738 6.779694 5.839993 7.256453 7.315595 7.135788 5.127645 5.168449 4.205391 6.658210 6.935041 6.728664 6.959023 7.760803 6.235050 0.000000 4.060239 7.091018 6.821824 3.691079 2.932779 1.827863 2.480836 3.820257 2.149871 7.494511 8.441831 6.636386 5.718570 7.006124 7.119892 6.989295 5.215709 5.078712 4.379227 6.893420 7.060804 6.913128 7.024769 7.853709 6.313280 0.978691 0.000000 3.476115 6.813079 6.581144 4.196769 3.691169 3.200494 3.894059 4.374072 3.576535 7.283884 8.193885 6.229489 5.261055 7.335910 7.264818 7.268270 5.651589 5.759556 4.714740 6.488122 6.712199 6.699755 7.176285 8.020545 6.549034 0.981958 1.554145 0.000000 3.633851 3.911171 4.456047 2.781360 3.085549 3.932162 4.756337 1.821711 3.386980 3.972062 4.892205 4.360071 3.936798 2.771032 3.005337 2.991644 3.633674 3.309385 3.453883 4.187145 3.975543 3.955469 3.849906 4.760079 3.572218 4.667776 4.292253 4.804095 0.000000 4.234995 3.565599 4.453046 3.507919 3.944957 4.874843 5.662232 2.536537 4.287112 3.426608 4.286077 4.367171 4.153437 1.798768 2.145994 2.126982 3.743050 3.433361 3.789324 3.872977 3.555506 3.537927 3.321099 4.194617 3.258946 5.600725 5.264011 5.722156 0.983512 0.000000 3.073810 3.609607 4.339517 3.040721 3.333945 4.119878 5.030752 2.216236 3.673483 3.702611 4.663810 4.040690 3.521944 3.058693 3.082284 3.089873 3.431675 3.368400 3.082439 3.486381 3.389889 3.385036 3.620715 4.574298 3.331592 4.243990 4.059752 4.277452 0.983973 1.555030 0.000000 4.652115 6.421946 7.181153 5.237974 4.931628 4.438388 5.225613 4.778172 4.027580 6.458491 7.380094 6.673544 5.917015 5.845383 5.993356 5.399953 2.802467 3.238357 1.825613 4.783700 5.329819 4.636684 4.683094 5.358706 3.891830 2.715843 3.205476 3.136719 3.950767 4.583538 3.321890 0.000000 4.304271 6.615538 7.059199 4.770000 4.339622 3.686066 4.451233 4.473458 3.435155 6.787727 7.730508 6.617976 5.776893 6.272056 6.391598 5.958271 3.574715 3.815340 2.607403 5.413145 5.849453 5.356270 5.473838 6.209065 4.701916 1.725806 2.266926 2.231637 4.027205 4.812636 3.461970 0.991668 0.000000 5.287960 7.079972 7.914291 6.126188 5.804183 5.217628 5.956982 5.706732 4.864533 7.092820 7.981263 7.337408 6.577707 6.612435 6.728147 6.087367 3.283646 3.867794 2.380630 5.141381 5.803926 5.031687 5.146950 5.722045 4.364878 3.120813 3.797114 3.497471 4.881039 5.466375 4.201254 0.965299 1.562099 0.000000 2.727596 3.744201 4.684046 4.096165 4.329712 4.937471 5.898441 3.558772 4.679037 3.889934 4.798303 4.054440 3.421453 4.195123 3.942882 3.980934 3.772055 4.134073 3.173052 2.748897 2.972077 3.008140 3.901823 4.802353 3.639047 3.975658 4.195732 3.775674 2.774920 3.178876 1.791113 2.753884 3.013008 3.359028 0.000000 3.362377 4.699632 5.608269 4.495816 4.525346 4.748037 5.679389 3.967732 4.426891 4.775747 5.683837 5.009997 4.326298 4.703629 4.613953 4.355073 3.207568 3.658624 2.454905 3.260804 3.688496 3.343364 3.943061 4.777529 3.462176 3.436415 3.781735 3.405594 3.090128 3.593427 2.179675 1.797433 2.188662 2.387166 0.980175 0.000000 3.408449 3.430800 4.817189 4.833483 5.167516 5.848907 6.805658 4.207998 5.517796 3.376023 4.222685 4.105567 3.672271 3.858804 3.523001 3.525843 3.793960 4.269508 3.381491 1.774166 2.124579 2.116532 3.309550 4.166915 3.245511 4.904779 5.153076 4.719032 3.162034 3.275362 2.237761 3.312716 3.778494 3.795224 0.984690 1.592534 0.000000 5.259231 6.621443 6.902752 3.839373 3.365209 2.730155 3.247217 3.283040 1.758112 6.674615 7.601779 6.851661 6.226399 5.017959 5.542285 4.970971 3.345892 2.670742 3.076383 6.244752 6.342820 5.837642 5.174533 5.880476 4.433802 3.811906 3.262600 4.467171 2.744103 3.431810 3.134738 3.525532 3.365956 4.399621 4.341496 3.997497 4.965076 0.000000 5.354420 6.871564 7.309088 4.395657 3.892089 3.053986 3.613291 3.858193 2.179274 6.893114 7.836604 7.138069 6.459850 5.361425 5.847785 5.152970 2.821484 2.324806 2.399716 6.065488 6.308684 5.656980 5.019717 5.687920 4.173228 3.366656 3.033342 4.113170 3.149725 3.841651 3.268779 2.747135 2.657044 3.551683 4.113065 3.570963 4.733565 0.965984 0.000000 4.617898 5.656721 6.038622 3.321337 3.083027 3.019186 3.705968 2.592421 2.167887 5.695311 6.619136 5.970905 5.403655 4.101103 4.577386 4.106554 3.118775 2.517398 2.885474 5.412969 5.434996 5.032966 4.487743 5.270104 3.858716 3.985680 3.494471 4.465648 1.765656 2.460831 2.227977 3.441154 3.395143 4.382148 3.635741 3.463139 4.198975 0.985622 1.545075 0.000000 2.769939 6.367161 5.873592 4.428814 4.228491 4.412731 5.117007 4.773340 4.926963 7.001029 7.811646 5.453949 4.485792 7.725946 7.427042 7.753435 6.829310 7.024025 5.919447 6.480628 6.586945 6.938046 7.813245 8.699198 7.370300 2.787601 3.173280 1.806415 5.446603 6.269933 4.806548 4.369465 3.674164 4.650966 3.977584 3.966341 4.823516 5.868942 5.637844 5.638798 0.000000 1.793838 5.439946 4.892947 3.705149 3.686299 4.258922 5.046708 4.028321 4.714575 6.113850 6.914786 4.485663 3.512357 6.942901 6.593058 7.043684 6.554405 6.710452 5.710444 5.858887 5.853016 6.342338 7.272141 8.189707 6.914238 3.116638 3.314438 2.218312 4.760789 5.535307 4.133179 4.370081 3.773255 4.800973 3.411892 3.616168 4.244030 5.576425 5.461090 5.203742 0.983917 0.000000 0.984857 3.971148 3.181483 1.797968 2.278983 3.703902 4.545430 2.070087 3.974246 4.684392 5.505576 3.060745 2.159092 5.277216 4.949450 5.620152 6.040811 5.968842 5.422093 5.255469 4.949858 5.608839 6.351930 7.316229 6.127909 3.979780 3.691610 3.482306 3.172959 3.861030 2.854761 4.732917 4.305621 5.483472 3.076386 3.631749 3.828620 4.668166 4.908127 4.054492 3.135392 2.228002 0.000000 3.234470 6.937368 6.148590 4.605815 4.357882 4.535596 5.111339 5.122532 5.205928 7.644762 8.430666 5.837411 4.882746 8.402081 8.098031 8.504713 7.652975 7.777491 6.747952 7.349431 7.388217 7.817168 8.674264 9.576055 8.231209 3.260531 3.491430 2.325980 6.049329 6.898445 5.506306 5.210620 4.435193 5.506749 4.846925 4.875520 5.705586 6.369785 6.216756 6.195736 0.965049 1.548190 3.465687 0.000000 0.984136 3.507150 3.568236 3.084941 3.452985 4.473428 5.411254 2.924434 4.539814 4.071917 4.930659 3.029405 2.141435 4.907487 4.499884 5.019432 5.268572 5.432446 4.614442 3.969959 3.838850 4.424143 5.410171 6.351575 5.216006 3.862977 3.917957 3.344187 3.124081 3.696446 2.376738 3.863107 3.672204 4.498594 1.745209 2.423481 2.456817 4.810843 4.799635 4.125768 2.968132 2.117220 1.551952 3.656221 0.000000 H30O15 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;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;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9552,2.457,-.5201;2.71,2.6132,.2007;1.248,4.0612,1.122;-1.5143,1.6023,2.0598;-2.3084,1.0341,2.0212;-3.5122,-.3694,1.7597;-4.2522,-.5707,2.3455;-.7733,.9653,1.9775;-2.8552,-1.0956,1.8845;3.4353,1.9438,.1734;4.2605,2.4439,.1842;1.3931,3.7692,.2133;.5464,3.3461,-.0549;3.1578,-.3978,1.7054;3.3094,.4406,1.2241;3.2637,-1.0938,1.026;.712,-3.4536,-.3751;.479,-3.5018,.5606;-.0106,-2.9358,-.7871;3.0034,.0637,-1.8502;3.2215,.7508,-1.187;3.1584,-.7846,-1.3863;3.1828,-2.286,-.37;3.8393,-2.9781,-.5143;2.3009,-2.7278,-.4023;-3.5598,-.6922,-1.0228;-3.6217,-.5692,-.0539;-3.4663,.215,-1.3866;.404,-.3046,1.4116;1.3609,-.3612,1.6314;.3844,-.1368,.4422;-1.2969,-2.0272,-1.7106;-2.1385,-1.5778,-1.4402;-1.4579,-2.3812,-2.5941;.3086,.1759,-1.3197;-.174,-.6275,-1.6068;1.2458,.0938,-1.6102;-1.5133,-2.2285,1.8025;-1.6489,-2.6469,.9424;-.7605,-1.6079,1.6625;-3.2129,1.8876,-2.0203;-2.4462,2.1827,-1.4789;-1.2363,2.2128,.3917;-3.9434,2.4611,-1.758;-.4948,1.6528,-.8514; 0.3235744 0.2421891 0.1942974 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= 855 RedAO= T EigKep= 5.30D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23881975531 -1147.26714276247 -0.028323007153 -1147.26725630690 -0.000113544436 -1147.26727719099 -0.000020884082 -1147.26728833654 -0.000011145554 -1147.26728841846 -0.000000081917 -1147.26728845315 -0.000000034694 -1147.26728845347 -0.000000000323 -1147.26728845355 -0.000000000077 -1147.26728845 9 1.143198790351e+03 -5.608013767166e+03 1.869389986164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT4116.300S Thu Jul 18 15:06:02 2024 -19.12845 -19.12821 -19.12815 -19.12792 -19.12669 -19.12501 -19.12399 -19.12244 -19.11749 -19.11682 -19.11585 -19.11311 -19.11303 -19.11289 -19.11169 -1.02841 -1.02278 -1.02203 -1.01903 -1.01489 -1.01381 -1.01103 -1.00798 -1.00460 -1.00432 -0.99868 -0.99512 -0.99170 -0.99100 -0.98505 -0.54164 -0.54053 -0.54025 -0.53730 -0.53493 -0.53412 -0.53309 -0.53029 -0.52715 -0.52602 -0.52393 -0.52249 -0.51974 -0.51921 -0.51500 -0.44757 -0.44099 -0.43112 -0.42597 -0.41902 -0.40859 -0.40493 -0.40048 -0.39944 -0.39397 -0.38873 -0.38034 -0.37909 -0.37275 -0.36427 -0.33244 -0.33099 -0.32836 -0.32782 -0.32630 -0.32483 -0.32408 -0.32223 -0.32145 -0.31894 -0.31740 -0.31678 -0.31527 -0.31333 -0.31256 -0.00348 0.02325 0.02672 0.04264 0.05255 0.05914 0.06873 0.07389 0.07739 0.09132 0.09613 0.10362 0.10975 0.11021 0.11471 0.12300 0.12535 0.13057 0.13478 0.13906 0.14539 0.14788 0.15283 0.15418 0.16101 0.16281 0.16697 0.17107 0.17626 0.17950 0.17997 0.18665 0.19121 0.19442 0.19665 0.20079 0.20187 0.20503 0.21197 0.21504 0.22043 0.22279 0.22498 0.22851 0.23528 0.23683 0.23994 0.24827 0.24989 0.25325 0.25665 0.25844 0.26215 0.26932 0.27011 0.27309 0.27634 0.27837 0.27892 0.28441 0.28595 0.29059 0.29295 0.29389 0.29736 0.29957 0.30609 0.31113 0.31159 0.31498 0.31827 0.32271 0.34302 0.34881 0.35990 0.38690 0.38889 0.39818 0.40408 0.41195 0.42856 0.43356 0.43913 0.45270 0.45646 0.45810 0.46795 0.48067 0.48912 0.49548 0.49864 0.50587 0.50937 0.51217 0.51735 0.52389 0.52747 0.52989 0.53336 0.53942 0.54424 0.54879 0.55706 0.56045 0.56520 0.56860 0.57317 0.58173 0.58203 0.59071 0.59351 0.59970 0.61432 0.61766 0.61998 0.62228 0.63014 0.63652 0.63685 0.64393 0.65034 0.66117 0.66527 0.67492 0.67830 0.69000 0.69394 0.69726 0.70682 0.71383 0.72417 0.72706 0.73114 0.73711 0.75058 0.75354 0.76562 0.76711 0.77066 0.77699 0.78606 0.79125 0.79684 0.80860 0.81036 0.81875 0.82485 0.82978 0.83292 0.83549 0.84048 0.84692 0.85422 0.85728 0.86079 0.86906 0.87065 0.87557 0.88126 0.88380 0.88994 0.89347 0.89690 0.89981 0.90448 0.91066 0.91727 0.92084 0.92898 0.93336 0.93642 0.94247 0.94469 0.95208 0.95611 0.95794 0.96823 0.97329 0.97630 0.98182 0.98553 0.99125 0.99495 1.00094 1.00578 1.00799 1.01115 1.01741 1.02111 1.02296 1.02607 1.03097 1.03916 1.04064 1.05084 1.05160 1.05385 1.05981 1.06591 1.07048 1.07417 1.07597 1.08655 1.09226 1.09561 1.10031 1.10082 1.10425 1.10806 1.11610 1.12123 1.12201 1.12635 1.13031 1.13162 1.13633 1.14074 1.14864 1.15602 1.16191 1.16754 1.17269 1.18008 1.18244 1.18670 1.19665 1.19866 1.20484 1.20912 1.21817 1.22250 1.22956 1.24065 1.24753 1.24919 1.25535 1.26515 1.27627 1.28026 1.28874 1.29358 1.29812 1.30045 1.30544 1.31620 1.31910 1.32765 1.33196 1.34125 1.34739 1.35643 1.36477 1.37585 1.38606 1.39401 1.39629 1.40159 1.41090 1.42429 1.42463 1.42808 1.43870 1.44785 1.44944 1.45852 1.46248 1.47148 1.47886 1.48230 1.49670 1.50363 1.51205 1.52387 1.52559 1.52996 1.53405 1.54132 1.55613 1.55687 1.56513 1.57011 1.57496 1.57697 1.58804 1.58939 1.60089 1.61383 1.61997 1.62523 1.63676 1.64070 1.65084 1.66325 1.66414 1.68381 1.69855 1.71481 1.72731 1.73915 1.74480 1.76117 1.77494 1.79125 1.79967 1.82201 1.83310 1.84052 1.85487 1.86209 1.88780 1.90090 1.91826 1.94201 1.95109 1.96147 1.97992 2.01600 2.02172 2.04530 2.06077 2.07174 2.08673 2.10467 2.11343 2.12477 2.15871 2.18930 2.19432 2.19998 2.20833 2.22125 2.22578 2.24721 2.25993 2.28965 2.29656 2.30537 2.31675 2.33281 2.34131 2.36171 2.37784 2.38975 2.41299 2.47908 2.70685 2.71320 2.72340 2.73454 2.74148 2.74992 2.75405 2.76261 2.76915 2.78001 2.79419 2.79643 2.80021 2.81493 2.82086 2.83529 2.85114 2.86136 2.88169 2.88934 2.90158 2.92440 2.94229 2.97344 2.99486 3.01655 3.03611 3.05076 3.06669 3.10568 3.11136 3.11745 3.13378 3.14758 3.15702 3.16765 3.17680 3.17900 3.19379 3.20296 3.20501 3.21296 3.24084 3.25525 3.25782 3.26737 3.28192 3.28658 3.29379 3.30352 3.30948 3.31573 3.32197 3.32566 3.33522 3.34000 3.34461 3.35755 3.36556 3.37105 3.37511 3.38327 3.39295 3.40148 3.40930 3.41333 3.41645 3.41834 3.42427 3.42875 3.43697 3.44679 3.45154 3.45872 3.46729 3.47731 3.48048 3.48943 3.49045 3.49553 3.50328 3.51167 3.51882 3.52511 3.52812 3.53852 3.54176 3.54335 3.54527 3.55800 3.56740 3.57764 3.58445 3.58636 3.59212 3.60059 3.60516 3.61818 3.62409 3.63484 3.65507 3.65982 3.69803 3.71288 3.78916 3.79967 3.82745 3.83370 3.84169 3.85510 3.87957 3.89665 3.90391 3.90867 3.92093 3.96832 3.98080 3.99573 4.00769 4.01340 4.01447 4.02219 4.03162 4.03708 4.05507 4.08168 4.08223 4.10094 4.12461 4.13059 4.14081 4.14776 4.16114 4.16862 4.17197 4.18876 4.19599 4.20290 4.20402 4.21657 4.22790 4.23041 4.24588 4.25361 4.25908 4.26725 4.27278 4.29024 4.30127 4.30594 4.31793 4.33526 4.34655 4.35664 4.36321 4.37190 4.37568 4.38070 4.38577 4.39256 4.40388 4.42179 4.43920 4.47406 4.53063 4.63533 4.64226 4.64968 4.65215 4.65308 4.66217 4.68037 4.68110 4.70922 4.74903 4.76917 4.77562 4.79438 4.81950 4.82423 4.82689 4.84698 4.85235 4.86213 4.86799 4.87504 4.89304 4.89929 4.90625 4.91197 4.93443 4.93919 4.94444 4.95551 4.96825 5.03725 5.03908 5.04431 5.04709 5.05429 5.06326 5.08627 5.09691 5.09786 5.13366 5.14566 5.15907 5.16091 5.16235 5.16572 5.16956 5.19758 5.19867 5.21292 5.21983 5.22442 5.24193 5.24527 5.24989 5.26260 5.27505 5.27628 5.27779 5.28508 5.28878 5.29055 5.29607 5.29939 5.30875 5.31918 5.32281 5.32515 5.33582 5.33763 5.34531 5.35345 5.35487 5.36280 5.37182 5.37985 5.38061 5.39971 5.40335 5.40763 5.41027 5.41422 5.41953 5.42718 5.42844 5.43696 5.43869 5.44701 5.45315 5.45773 5.46359 5.47037 5.47906 5.48187 5.48995 5.49259 5.49675 5.52234 5.53575 5.54455 5.55527 5.56436 5.56674 5.57218 5.57263 5.57837 5.57907 5.58105 5.58384 5.58796 5.59169 5.59776 5.60078 5.60308 5.60723 5.61480 5.61698 5.62734 5.62885 5.63986 5.64428 5.64945 5.65861 5.66732 5.68181 5.69247 5.69614 5.71383 5.72183 5.72704 5.72992 5.74786 5.75776 5.75960 5.77809 5.79681 5.81287 5.81576 5.83371 5.86664 5.88566 5.90583 5.90715 5.91520 5.94639 5.95077 5.96245 5.98729 6.00402 6.01159 6.01856 6.93509 6.95249 6.95526 6.96903 6.96966 6.97605 6.98209 6.99387 6.99954 7.00501 7.01225 7.01351 7.02066 7.02241 7.02565 7.03023 7.03148 7.03972 7.04656 7.05947 7.06727 7.07236 7.08962 7.10180 7.10912 7.11732 7.13445 7.14969 7.15098 7.20070 14.36625 14.37565 14.37695 14.38034 14.38125 14.38464 14.38570 14.38797 14.38984 14.39246 14.39479 14.39673 14.40121 14.40440 14.40614 14.40989 14.41253 14.41719 14.42032 14.42296 14.42788 14.42947 14.43107 14.43497 14.43756 14.44515 14.44745 14.44954 14.45474 14.45613 14.45786 14.46430 14.46646 14.46963 14.47172 14.48101 14.49141 14.49815 14.51572 14.52832 14.53021 14.53573 14.54796 14.55622 14.62885 14.65982 14.66681 14.67199 14.67603 14.67870 14.68303 14.68829 14.69305 14.70504 14.70674 14.71047 14.72118 14.72635 14.75819 14.79742 15.05828 15.06213 15.06526 15.06765 15.07115 15.07276 15.07559 15.07751 15.07926 15.08198 15.08409 15.08674 15.08879 15.08974 15.09912 50.01386 50.02040 50.02585 50.03129 50.03796 50.04171 50.05403 50.05690 50.06814 50.07326 50.09140 50.10023 50.10658 50.12960 50.14967 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 43 44 45 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 O H H H H -0.906365 0.490286 0.286623 -0.834550 0.384526 -0.762988 0.308949 0.419655 0.465560 -0.776750 0.299067 -0.774585 0.481407 -0.867330 0.432156 0.412830 -0.700653 0.277851 0.440186 -0.876391 0.440531 0.424331 -0.760839 0.309894 0.461015 -0.850602 0.422995 0.439087 -0.911727 0.471439 0.485451 -0.809533 0.496571 0.297311 -0.908537 0.440297 0.467893 -0.749604 0.286528 0.458031 -0.796125 0.487717 0.435027 0.295517 0.467844 -0.00000 -0.5368 -3.4943 1.1199 3.7085 -85.7407 -95.2256 -120.3079 0.7571 -6.3800 10.8374 14.6840 5.1991 -19.8832 0.7571 -6.3800 10.8374 9.7500 -18.0670 -12.3197 34.9608 23.6483 46.9337 -41.1332 -27.2683 11.9327 25.5579 -3024.9292 -2532.9174 -1401.1188 -96.9720 -278.7185 -74.6858 121.8224 -37.2391 105.9221 -676.4507 -923.3778 -617.7311 -2.7845 86.1100 81.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HUMERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF166 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2672885 RMSD=3.166e-09 Dipole=-0.2897143,-1.2735051,-0.6503831 Quadrupole=10.4129016,6.4845739,-16.8974755,-1.622067,-6.0306254,-2.6576856 PG=C01 [X(H30O15)] 0 1.7704493575 1.8076795158 0.9176409826 0 -1.5131748266 3.4463811875 0.2035602965 0 0.442381162 4.3459534875 -0.467016083 0 2.1397667365 1.1834019551 -1.7605760767 0 2.659101543 0.356923654 -1.8061656162 0 3.229966618 -1.4205549378 -1.7605437974 0 3.8781010987 -1.8019142696 -2.3652797353 0 1.2105116529 0.8711146176 -1.7851689246 0 2.3588594223 -1.816641113 -2.0031634025 0 -2.4363025576 3.1064216057 0.1196024605 0 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