Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF21 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7512,.262,1.2512;-1.4914,3.2231,2.7659;-3.7418,-.9355,.5395;3.1783,-.6823,.0006;2.581,-.8404,.7683;1.8786,2.5975,2.3602;.9165,2.7562,2.3164;4.0484,-.9848,.2811;2.2566,3.4539,2.5814;-.8764,2.8786,2.1108;-1.1852,3.2102,1.2423;-3.0195,-.5331,.0462;-3.377,.3138,-.3273;1.4139,-1.0987,2.0089;.5966,-.6002,1.7642;.0688,-4.6183,-.9877;.1145,-.5721,-2.6828;-.7161,-1.1268,-2.3944;.1497,.2456,-2.0619;1.9639,-2.1141,-1.9726;1.4064,-2.7663,-1.4944;2.4604,-1.6341,-1.2713;.089,-3.6951,-.7163;.1937,-3.7066,.2683;.9304,-1.1745,-2.4309;.4367,-3.655,1.9373;.8113,-2.7566,2.0557;-.4381,-3.6067,2.3354;-1.6643,3.3497,-.4809;-1.5263,4.1869,-.936;-.9796,2.7368,-.829;.1507,1.3819,-1.0562;1.0765,1.6775,-.8293;-.1554,.9248,-.2349;2.586,2.0398,-.2436;2.9297,1.1283,-.183;2.3626,2.2731,.6839;-3.8752,1.7718,-.9868;-3.1356,2.3945,-.8317;-3.8756,1.6296,-1.9392;-1.786,-2.0282,-1.8862;-1.2441,-2.6899,-1.4068;-1.6213,-.0727,.9338;-2.2717,-1.5303,-1.1924;-.9147,1.118,1.6962;1.703,-.7218,2.8478; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521563/Gau-2088221.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521563/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF21/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 14H2OH3O CONF21 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 46 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 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 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 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 -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 R53 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 29 29 29 31 32 32 33 35 35 38 38 41 41 15 34 43 45 10 12 5 8 22 36 14 7 9 37 10 11 45 29 13 43 44 38 15 27 46 23 18 19 25 41 32 21 22 25 23 24 42 26 27 28 30 31 39 32 33 34 35 36 37 39 40 42 44 1.6802 1.7329 0.9848 0.9785 0.9623 0.9628 0.9855 0.9629 1.7433 1.8368 1.7228 0.9761 0.962 1.7746 1.8089 0.9797 1.8091 1.794 0.9922 1.719 1.7572 1.676 0.9881 1.7646 0.964 0.9624 1.0396 1.0273 1.045 1.4884 1.5175 0.9822 0.9843 1.4701 1.7899 0.9902 1.8068 1.6874 0.9805 0.9623 0.9629 0.9827 1.7889 1.7791 0.9979 0.9885 1.6593 0.976 0.9822 0.9792 0.9629 0.9805 0.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 15 34 34 43 5 5 5 8 8 22 7 7 9 2 2 2 7 7 11 10 3 3 3 13 13 43 5 5 5 15 15 27 18 18 19 21 21 22 16 16 16 21 21 24 24 24 27 11 11 11 30 30 31 29 19 19 19 31 31 33 33 33 36 13 13 39 18 18 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 45 34 43 45 43 45 45 8 22 36 22 36 36 9 37 37 7 11 45 11 45 45 29 13 43 44 43 44 44 15 27 46 27 46 46 19 25 25 22 25 25 21 24 42 24 42 42 27 28 28 30 31 39 31 39 39 32 31 33 34 33 34 34 36 37 37 39 40 40 42 44 44 10 100.5068 129.2506 116.3659 99.0547 96.4823 107.2304 105.6801 103.3647 98.8627 114.3959 117.4592 114.1795 104.6444 104.8425 105.8289 125.4715 106.316 119.3992 115.8552 88.9246 96.8635 164.18 106.2174 117.2317 116.3086 105.0051 111.8619 99.7754 107.8413 113.0318 111.3923 101.4283 105.4479 116.5336 106.5216 104.4394 106.6475 105.2587 100.2031 105.3699 112.9932 105.7542 114.2295 111.1291 95.0587 117.6752 101.6801 106.2445 104.5634 118.9011 96.0657 111.4975 105.961 119.3112 99.8225 164.3537 130.8795 111.9115 101.7839 109.5562 92.8256 103.6138 97.9541 100.2673 104.082 105.4498 105.1233 104.5359 100.2728 106.8294 105.6552 162.1733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 12 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 12 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 44 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 44 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 41 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 41 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 4 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1829 178.5764 179.5832 178.079 175.9467 171.6682 173.9869 178.2375 175.8448 174.9711 175.2896 183.651 167.2597 176.0503 172.9001 177.7449 178.1816 175.5841 174.4239 183.4898 176.3689 183.6385 186.9527 177.5696 169.6814 177.8522 182.8325 174.1466 172.7062 172.7331 183.7245 182.5136 181.0118 181.8801 166.0932 192.5484 182.9265 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 D135 D136 D137 D138 15 15 15 34 34 34 45 45 45 34 34 34 43 43 43 45 45 45 15 15 15 43 43 43 45 45 45 15 34 43 8 8 8 22 22 22 36 36 36 5 5 8 8 36 36 5 5 8 8 22 22 9 9 9 37 37 37 7 7 9 9 2 7 45 2 7 11 10 10 10 3 3 43 43 44 44 3 3 13 13 43 43 5 5 15 15 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 42 42 16 16 21 21 24 24 11 30 39 11 11 30 30 31 31 29 29 29 19 19 31 31 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 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 45 45 45 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 10 10 10 10 10 10 35 35 35 35 11 11 11 45 45 45 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 31 31 31 38 38 38 38 38 38 32 32 32 35 35 35 35 35 35 3 13 44 3 13 44 3 13 44 5 27 46 5 27 46 5 27 46 19 31 33 19 31 33 19 31 33 10 10 10 15 27 46 15 27 46 15 27 46 21 25 21 25 21 25 33 37 33 37 33 37 2 11 45 2 11 45 33 36 33 36 29 29 29 1 1 1 30 31 39 39 40 39 40 39 40 18 42 18 42 18 42 24 28 24 28 24 28 21 22 21 22 31 33 34 31 33 34 42 44 42 44 16 24 42 16 24 42 27 28 27 28 27 28 18 44 18 44 18 44 32 32 32 13 40 13 40 13 40 19 33 34 36 37 36 37 36 37 79.3426 -162.1763 -47.7743 -175.5932 -57.1122 57.2898 -78.3758 40.1052 154.5072 -0.4877 -118.8666 118.2535 109.363 -9.016 -131.8958 -102.6346 138.9865 16.1067 75.7414 -151.7878 -41.7152 -57.7706 74.7002 -175.2272 -166.0833 -33.6125 76.4601 87.8302 -17.3082 -118.9077 167.7224 -82.0895 52.6533 -71.563 38.6251 173.3679 45.0441 155.2321 -70.0251 -21.3006 82.6021 93.3461 -162.7513 -126.3941 -22.4915 -71.7011 28.9024 176.1173 -83.2792 35.2027 135.8063 -56.1524 82.6308 178.6866 -167.5261 -28.7429 67.3129 -18.1115 -118.2693 -128.6585 131.1837 -135.0216 80.5131 -11.6259 169.5193 -59.5143 56.4023 -148.3444 -36.3489 66.7267 137.0826 -113.3485 11.9523 121.5212 -94.0574 15.5115 -178.1162 -73.1148 58.6501 163.6516 -51.0777 53.9238 -45.5814 -154.3278 68.0329 -40.7135 -177.8295 73.4242 -7.8698 -116.0748 103.1853 -5.0196 -65.9901 146.04 36.646 -175.8886 36.1415 -73.2525 -101.2662 7.7796 9.8856 118.9315 -129.7512 -7.6529 112.8495 123.5492 -114.3525 6.1499 157.3747 -93.6904 34.6467 143.5816 -72.1103 36.8246 -123.1573 128.413 -7.2365 -115.6662 107.4236 -1.0061 39.1367 161.5416 -73.9675 -50.2525 -159.397 163.4756 54.3311 49.2057 -59.9388 110.413 -103.3592 2.1637 -40.0054 -145.2495 162.8642 57.62 66.6116 -38.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1482.2030991955 46 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= 516 RedAO= T EigKep= 7.97D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00114 0.00202 0.00264 0.00275 0.00304 0.00327 0.00351 0.00405 0.00467 0.00497 0.00519 0.00622 0.00664 0.00710 0.00789 0.01048 0.01185 0.01207 0.01241 0.01556 0.01645 0.01776 0.01873 0.02035 0.02405 0.02459 0.02567 0.02859 0.02998 0.03116 0.03286 0.03297 0.03354 0.03521 0.03571 0.03660 0.03846 0.03921 0.03999 0.04100 0.04213 0.04311 0.04431 0.04497 0.04527 0.04689 0.04776 0.04828 0.04872 0.04943 0.05040 0.05082 0.05246 0.05250 0.05383 0.05418 0.05557 0.05646 0.05682 0.05800 0.05846 0.05853 0.05903 0.06088 0.06106 0.06236 0.06297 0.06414 0.06583 0.06615 0.06684 0.06797 0.06812 0.06911 0.06946 0.07088 0.07161 0.07179 0.07311 0.07454 0.07514 0.07672 0.07823 0.07875 0.07997 0.08068 0.08601 0.08758 0.08975 0.09443 0.09735 0.10092 0.10413 0.10539 0.10852 0.11090 0.11335 0.11813 0.13117 0.15524 0.32666 0.34996 0.36968 0.40232 0.41839 0.42396 0.45413 0.45878 0.46227 0.46567 0.46983 0.47657 0.48146 0.48506 0.48777 0.49242 0.49742 0.49759 0.50093 0.50436 0.50595 0.51054 0.54619 0.54842 0.54865 0.54873 0.54890 0.54979 0.54982 0.55017 0.55254 -2.24610735e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D135 D136 D137 D138 3.24583 3.29702 1.85781 1.85177 1.82338 1.82404 1.86372 1.82464 3.36064 3.46531 3.31986 1.85257 1.82350 3.40818 3.41381 1.85613 3.43317 3.40656 1.86980 3.34615 3.36309 3.27289 1.86724 3.34390 1.82479 1.82414 1.95063 1.93947 1.94900 2.88285 2.90094 1.85738 1.85978 2.88993 3.41834 1.86866 3.41071 3.27047 1.85964 1.82422 1.82427 1.86031 3.38619 3.37683 1.87375 1.87007 3.27194 1.85053 1.85595 1.85658 1.82418 1.85681 1.85821 1.81217 2.15594 2.08795 1.75804 1.68538 1.86395 1.84862 1.81795 1.76215 1.98632 2.03704 1.97594 1.83642 1.93164 1.94436 2.15398 1.86251 2.15485 2.00066 1.51798 1.72347 2.83570 1.85420 2.07898 2.06096 1.79666 1.90590 1.74708 1.88353 1.93384 1.97373 1.83078 1.85041 1.98105 1.86478 1.81965 1.85707 1.84375 1.75045 1.84754 2.03370 1.85094 2.05050 1.90729 1.64105 1.97664 1.82515 1.93002 1.83498 2.10058 1.69082 1.87786 1.85770 2.07967 1.78575 2.83925 2.24027 1.93019 1.79312 1.96387 1.62851 1.81187 1.70611 1.69412 1.83234 1.88237 1.90953 1.83511 1.75867 1.88438 1.85463 2.83079 3.12301 3.03344 3.09032 3.18453 3.13005 3.07101 3.01680 3.05241 3.07387 3.06964 3.11969 3.04460 3.18803 2.98662 3.05563 3.02577 3.10352 3.09950 3.08524 3.00180 3.17233 3.07019 3.26160 3.27472 3.09303 2.97649 3.08139 3.19972 3.02000 3.03948 2.99493 3.19964 3.22186 3.10133 3.11909 2.92410 3.35096 3.24594 1.34077 -2.88632 -0.94438 -3.03075 -0.97465 0.96728 -1.32105 0.73505 2.67698 0.05127 -1.97640 2.17982 1.99137 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0.00010 0.00037 -0.00006 0.00009 0.00002 0.00005 0.00007 -0.00028 0.00017 0.00026 0.00011 -0.00018 0.00017 -0.00005 0.00006 0.00011 0.00043 -0.00007 -0.00005 -0.00067 -0.00029 -0.00032 -0.00033 0.00006 0.00002 -0.00016 0.00023 0.00019 0.00024 0.00008 -0.00008 0.00038 0.00022 0.00006 -0.00001 -0.00016 -0.00033 -0.00001 -0.00015 -0.00019 -0.00021 -0.00035 -0.00039 -0.00023 -0.00037 -0.00041 0.00298 0.00270 0.00269 -0.00041 -0.00048 -0.00025 -0.00029 -0.00036 -0.00013 -0.00038 -0.00045 -0.00022 -0.00009 -0.00023 0.00001 -0.00013 -0.00005 -0.00019 0.00022 -0.00006 0.00018 -0.00010 0.00024 -0.00004 -0.00058 -0.00030 -0.00052 -0.00024 0.00004 -0.00018 0.00021 0.00021 0.00021 0.00021 -0.00131 -0.00144 -0.00102 -0.00258 -0.00278 -0.00279 0.00127 0.00147 0.00192 0.00028 0.00038 0.00015 0.00025 0.00029 0.00039 0.00032 -0.00015 0.00051 0.00005 0.00007 -0.00040 0.00036 0.00044 0.00027 0.00036 0.00031 0.00039 0.00035 0.00032 0.00036 0.00034 0.00014 0.00002 0.00009 0.00004 -0.00008 -0.00001 -0.00001 -0.00021 -0.00002 -0.00022 0.00037 0.00070 0.00017 -0.00009 0.00024 -0.00030 -0.00025 -0.00024 -0.00054 -0.00053 -0.00031 -0.00031 -0.00013 0.00008 0.00009 0.00030 0.00032 0.00052 -0.00047 -0.00046 0.00000 -0.00058 -0.00070 0.00016 0.00004 -0.00035 -0.00047 0.00011 0.00029 0.00027 -0.00014 -0.00008 -0.00017 -0.00012 -0.00033 -0.00028 3.24525 3.29708 1.85781 1.85174 1.82338 1.82405 1.86376 1.82464 3.36122 3.46494 3.31965 1.85253 1.82351 3.40854 3.41421 1.85612 3.43353 3.40659 1.86982 3.34604 3.36337 3.27268 1.86730 3.34380 1.82479 1.82414 1.95064 1.93941 1.94900 2.88290 2.90118 1.85733 1.85973 2.88982 3.41894 1.86865 3.41095 3.27053 1.85965 1.82422 1.82427 1.86033 3.38588 3.37669 1.87382 1.87007 3.27156 1.85057 1.85593 1.85662 1.82419 1.85681 1.85820 1.81241 2.15602 2.08765 1.75800 1.68554 1.86394 1.84862 1.81794 1.76222 1.98643 2.03699 1.97582 1.83645 1.93199 1.94393 2.15398 1.86259 2.15506 2.00070 1.51760 1.72347 2.83587 1.85421 2.07896 2.06087 1.79713 1.90582 1.74686 1.88341 1.93409 1.97347 1.83067 1.85045 1.98122 1.86475 1.81979 1.85700 1.84373 1.75025 1.84806 2.03384 1.85095 2.05068 1.90755 1.64093 1.97617 1.82518 1.92995 1.83499 2.10047 1.69106 1.87726 1.85776 2.07984 1.78620 2.83918 2.24011 1.93044 1.79296 1.96382 1.62865 1.81180 1.70615 1.69380 1.83232 1.88249 1.90962 1.83512 1.75823 1.88425 1.85465 2.83090 3.12302 3.03313 3.08984 3.18463 3.13012 3.07090 3.01667 3.05202 3.07389 3.06959 3.11960 3.04485 3.18800 2.98690 3.05590 3.02564 3.10379 3.09955 3.08552 3.00190 3.17271 3.07013 3.26169 3.27474 3.09309 2.97656 3.08110 3.19988 3.02026 3.03960 2.99475 3.19981 3.22181 3.10138 3.11920 2.92453 3.35088 3.24589 1.34010 -2.88660 -0.94471 -3.03107 -0.97459 0.96731 -1.32121 0.73527 2.67717 0.05151 -1.97632 2.17974 1.99175 -0.03608 -2.16321 -1.79019 2.46517 0.33804 1.30604 -2.70217 -0.72209 -0.95128 1.32370 -2.97941 -2.84026 -0.56528 1.41479 1.73484 -0.18558 -1.98895 2.84134 -1.47235 0.80561 -1.33323 0.63627 2.91423 0.68984 2.65934 -1.34588 -0.37293 1.45144 1.64350 -2.81531 -2.25339 -0.42902 -1.25455 0.44977 3.02993 -1.54894 0.64990 2.35421 -0.83628 1.52161 -3.06497 -2.95887 -0.60098 1.09562 -0.20687 -1.93533 -2.23806 2.31666 -2.65626 1.17687 -0.40529 2.92099 -1.11508 0.88266 -2.42694 -0.44340 1.39463 2.44201 -1.86733 0.24606 2.21991 -1.57484 0.39900 -3.12498 -1.26568 1.03455 2.89385 -0.82849 1.03081 -0.78494 -2.80491 1.22551 -0.79446 -3.03155 1.23166 -0.06194 -1.95888 1.87762 -0.01933 -1.19235 2.52119 0.60908 -3.10619 0.60735 -1.30476 -1.83738 0.08656 0.09965 2.02359 -2.23646 -0.08447 1.92090 2.16849 -1.96271 0.04267 2.78823 -1.53798 0.58199 2.53896 -1.19087 0.76611 -2.16991 2.18818 -0.06433 -1.98941 1.87723 -0.04785 0.86363 3.03642 -1.05144 -0.92488 -2.95121 2.88086 0.85452 0.83004 -1.19630 1.72965 -2.03207 -0.17454 -0.77070 -2.61393 2.79191 0.94867 1.09779 -0.74545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001648 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.116963e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 29 29 29 31 32 32 33 35 35 38 38 41 41 15 34 43 45 10 12 5 8 22 36 14 7 9 37 10 11 45 29 13 43 44 38 15 27 46 23 18 19 25 41 32 21 22 25 23 24 42 26 27 28 30 31 39 32 33 34 35 36 37 39 40 42 44 1.7176 1.7447 0.9831 0.9799 0.9649 0.9652 0.9862 0.9656 1.7784 1.8338 1.7568 0.9803 0.965 1.8035 1.8065 0.9822 1.8168 1.8027 0.9895 1.7707 1.7797 1.7319 0.9881 1.7695 0.9656 0.9653 1.0322 1.0263 1.0314 1.5255 1.5351 0.9829 0.9842 1.5293 1.8089 0.9889 1.8049 1.7307 0.9841 0.9653 0.9654 0.9844 1.7919 1.7869 0.9915 0.9896 1.7314 0.9793 0.9821 0.9825 0.9653 0.9826 0.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 15 34 34 43 5 5 5 8 8 22 7 7 9 2 2 2 7 7 11 10 3 3 3 13 13 43 5 5 5 15 15 27 18 18 19 21 21 22 16 16 16 21 21 24 24 24 27 11 11 11 30 30 31 29 19 19 19 31 31 33 33 33 36 13 13 39 18 18 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 45 34 43 45 43 45 45 8 22 36 22 36 36 9 37 37 7 11 45 11 45 45 29 13 43 44 43 44 44 15 27 46 27 46 46 19 25 25 22 25 25 21 24 42 24 42 42 27 28 28 30 31 39 31 39 39 32 31 33 34 33 34 34 36 37 37 39 40 40 42 44 44 10 103.8298 123.5263 119.6309 100.7285 96.5652 106.7963 105.918 104.1609 100.9635 113.8075 116.714 113.213 105.2193 110.675 111.4037 123.4139 106.7137 123.4636 114.6292 86.9739 98.7474 162.4739 106.238 119.1166 118.0842 102.9408 109.2 100.1005 107.9186 110.8009 113.0862 104.8962 106.0204 113.5056 106.844 104.2584 106.4021 105.6393 100.2934 105.8561 116.5224 106.0513 117.4848 109.2798 94.0255 113.2531 104.5733 110.5819 105.1364 120.3544 96.8768 107.5935 106.4381 119.1565 102.3159 162.6773 128.3578 110.5918 102.7384 112.5215 93.3069 103.8124 97.7528 97.0659 104.9853 107.8518 109.4082 105.1441 100.7644 107.9669 106.2626 162.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 12 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 44 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 41 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 4 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8031 177.0621 182.46 179.3384 175.9559 172.8497 174.8903 176.1196 175.8775 178.7449 174.4426 182.6605 171.1207 175.0749 173.3636 177.8184 177.5882 176.7715 171.9906 181.7614 175.9092 186.8759 187.6276 177.2177 170.5404 176.5505 183.3304 173.0334 174.1497 171.5966 183.3257 184.5991 177.6929 178.7107 167.5385 191.9957 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 D135 D136 D137 15 15 15 34 34 34 45 45 45 34 34 34 43 43 43 45 45 45 15 15 15 43 43 43 45 45 45 15 34 43 8 8 8 22 22 22 36 36 36 5 5 8 8 36 36 5 5 8 8 22 22 9 9 9 37 37 37 7 7 9 9 2 7 45 2 7 11 10 10 10 3 3 43 43 44 44 3 3 13 13 43 43 5 5 15 15 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 42 42 16 16 21 21 24 24 11 30 39 11 11 30 30 31 31 29 29 29 19 19 31 31 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 32 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 45 45 45 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 10 10 10 10 10 10 35 35 35 35 11 11 11 45 45 45 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 31 31 31 38 38 38 38 38 38 32 32 32 35 35 35 35 35 3 13 44 3 13 44 3 13 44 5 27 46 5 27 46 5 27 46 19 31 33 19 31 33 19 31 33 10 10 10 15 27 46 15 27 46 15 27 46 21 25 21 25 21 25 33 37 33 37 33 37 2 11 45 2 11 45 33 36 33 36 29 29 29 1 1 1 30 31 39 39 40 39 40 39 40 18 42 18 42 18 42 24 28 24 28 24 28 21 22 21 22 31 33 34 31 33 34 42 44 42 44 16 24 42 16 24 42 27 28 27 28 27 28 18 44 18 44 18 44 32 32 32 13 40 13 40 13 40 19 33 34 36 37 36 37 36 76.8207 -165.3737 -54.1092 -173.6489 -55.8433 55.4212 -75.6906 42.115 153.3795 2.9374 -113.2392 124.8945 114.097 -2.0796 -123.9459 -102.57 141.2535 19.3872 74.831 -154.8144 -41.362 -54.4921 75.8625 -170.6851 -162.7218 -32.3673 81.0851 99.2282 -10.7874 -114.1124 162.8202 -84.3318 46.1727 -76.372 36.476 166.9805 39.5467 152.3947 -77.1008 -21.3618 83.175 94.1649 -161.2983 -129.1068 -24.5699 -71.8929 25.7731 173.5918 -88.7422 37.2226 134.8886 -47.8819 87.1991 -175.5801 -169.517 -34.436 62.7848 -11.8648 -110.8984 -128.2433 132.7231 -152.1179 67.5121 -23.1631 167.508 -63.7301 50.7327 -139.1264 -25.4896 79.7961 139.9011 -107.0118 14.0899 127.177 -90.2484 22.8387 -179.0662 -72.5095 59.2457 165.8025 -47.4727 59.0841 -44.9941 -160.7347 70.2009 -45.5397 -173.7128 70.5466 -3.5687 -112.2541 107.5588 -1.1266 -68.3247 144.4521 34.8923 -177.9736 34.8031 -74.7567 -105.2733 4.9717 5.7108 115.9558 -128.1609 -4.8799 110.0502 124.2507 -112.4682 2.4618 159.7681 -88.1061 33.3763 145.5021 -68.2137 43.9121 -124.3197 125.3691 -3.6909 -114.002 107.5395 -2.7717 49.509 174.0004 -60.2433 -52.9581 -169.052 165.0516 48.9578 47.5777 -68.5161 99.0951 -116.4455 -10.0154 -44.1498 -149.7626 159.9742 54.3613 62.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501195771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.944640 6.194884 6.970276 5.573496 4.422623 5.050188 4.083954 6.277414 5.831297 6.579066 5.207584 5.464308 5.168866 0.982582 0.000000 0.983109 3.819301 2.393826 4.904336 4.270570 4.575185 3.999457 5.770322 5.458949 3.253317 3.342119 1.770705 2.213399 3.336591 2.404583 5.436684 4.082105 3.647316 3.538553 5.090537 4.812105 4.902430 4.544407 4.286062 4.391784 4.276835 3.757793 4.099512 3.762931 4.719386 3.460975 3.076621 3.694785 2.156178 4.898244 4.819014 4.653551 3.496611 3.413445 4.128564 3.502918 3.667954 0.000000 3.456058 6.319472 2.390882 5.639153 5.282898 6.865259 6.408168 6.508702 7.765201 5.717172 5.482942 1.779673 2.303142 4.848610 4.244652 3.915538 3.021297 2.054182 3.197701 4.354175 3.886405 4.716270 3.247219 3.535502 3.466909 4.506816 4.482932 4.415536 5.032105 5.841554 4.587551 3.888373 4.717780 3.470968 6.190550 5.961457 6.352849 3.691256 4.048825 3.723645 0.983323 1.572748 2.721753 0.000000 0.979915 2.482904 3.738065 4.826422 4.195461 3.180547 2.493503 5.637594 4.000795 1.816754 2.192742 3.189211 3.307584 3.323000 2.361090 6.679837 4.837989 4.697873 4.036121 5.753511 5.673260 5.333083 5.743695 5.407963 5.107228 5.118004 4.369704 5.026360 3.254553 4.147222 3.049539 2.982747 3.302765 2.096468 4.184558 4.302638 3.675657 4.026685 3.600063 4.779869 4.907385 5.066895 1.575913 4.205202 0.000000 3.169045 5.389669 5.862850 3.270146 2.312825 3.812351 4.036680 3.564002 4.645732 4.816437 5.465527 5.461123 6.083243 0.965637 1.560593 5.832495 5.869406 5.846155 5.389953 5.097650 4.899830 4.349835 5.049178 4.333184 5.462957 3.284555 2.329514 3.606638 6.506532 7.296478 5.962681 4.885839 4.656052 4.126931 4.460058 3.897656 4.044156 7.281198 6.959799 7.883624 6.026575 5.571621 3.882539 5.691809 3.565695 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7401,.0115,1.3044;4.0751,-.4911,2.0815;.3234,3.2557,2.1115;-1.6951,-2.7233,-.8118;-1.5533,-2.4665,.1298;2.4257,-3.1551,.6889;2.8424,-2.3028,.9359;-2.2207,-3.5329,-.7893;3.1581,-3.7747,.5856;3.4237,-.6533,1.3884;3.673,-.0841,.6277;.3854,2.7284,1.3054;1.2101,3.023,.8448;-1.2198,-1.7997,1.7205;-.4684,-1.1642,1.6323;-4.6604,1.459,.1866;-.9697,1.0701,-2.327;-1.1846,1.8011,-1.6306;-.1197,.5934,-2.005;-2.9307,-.5122,-1.9055;-3.3242,-.0209,-1.1506;-2.5491,-1.3324,-1.5182;-3.7595,1.1123,.1905;-3.6481,.6501,1.0575;-1.7396,.391,-2.2282;-3.3474,-.2451,2.5078;-2.5796,-.8204,2.289;-3.0328,.3396,3.2085;3.5895,.9311,-.8596;4.2658,.8507,-1.5437;2.7698,.5308,-1.2297;1.1078,-.1029,-1.4009;1.0903,-1.0743,-1.5987;.9286,-.0564,-.4287;.9758,-2.8009,-1.6598;.0364,-2.8805,-1.395;1.4868,-2.9849,-.8416;2.6581,3.403,-.026;3.0314,2.5624,-.3712;2.4347,3.9203,-.8098;-1.6588,2.7644,-.5468;-2.4215,2.2659,-.1791;.6086,.9767,1.4365;-.9762,2.7847,.1607;1.6752,-.18,1.5264;-.9321,-2.4659,2.3576; 0.3096617 0.2451444 0.1957092 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= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 8.85D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 2.12005923e+00 1.95637104e-02 2.82032606e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 0.000489870 -0.000693744 0.000250960 -0.001432601 0.001079190 0.002158992 -0.001896617 -0.001263220 0.001272531 -0.000007603 0.001570752 -0.002355766 -0.001142628 -0.000466514 0.001865728 0.001375590 -0.002182526 -0.000519885 -0.003967236 0.000045232 -0.000039311 0.002616574 -0.000726185 0.000362199 0.001941977 0.002839918 0.001331125 0.002193184 -0.001704129 0.000864639 -0.001277688 0.000680770 -0.002302591 0.000674033 -0.001148760 -0.000276005 -0.000247715 -0.000053640 -0.000053152 0.000610011 -0.001408129 -0.000114010 -0.001024995 0.000996098 -0.000316270 -0.000110795 -0.002901431 -0.000991431 -0.000400041 -0.000641861 -0.001218656 0.002069065 0.001744861 -0.000788728 0.000337816 -0.000603545 -0.000948333 0.002145518 -0.001456008 -0.001231119 -0.001333198 -0.001134810 0.000715623 0.001151869 0.000538991 0.001028432 -0.000474500 0.001736249 -0.001692996 0.000323365 -0.000366722 0.000359018 -0.002227186 0.002086673 -0.000769151 0.001142714 -0.002086493 -0.000033532 0.001547707 0.002874442 0.000274596 -0.002934903 -0.000719915 0.001746127 -0.001285087 -0.000693745 0.001459864 -0.000212873 0.002515402 -0.001042008 0.002138428 -0.001181719 -0.000637508 -0.000101998 0.001422612 0.000031755 -0.001541407 -0.000344803 -0.000739294 -0.000497494 -0.000061913 0.000696489 0.001745436 0.002175879 -0.001270146 0.001113264 -0.002805569 -0.000010919 -0.000072553 0.000533041 0.001281446 -0.001973222 -0.000163251 0.000975072 0.002265109 0.002319086 0.000661741 -0.000913515 -0.000251311 -0.002964836 -0.001719792 -0.001208982 -0.001176087 0.001607781 -0.001465167 0.000745532 -0.000277575 -0.000078193 -0.000232206 -0.001288868 0.000940065 0.001424716 -0.000085905 0.001361380 0.000523765 0.000958680 0.000351642 0.001693590 0.003967236 0.001389683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67340500194 -1147.67340549995 -0.000000498019 -1147.67340549808 0.000000001879 -1147.67340550734 -0.000000009262 -1147.67340550734 0.000000000002 -1147.67340551 5 1.143723163812e+03 -5.625265035755e+03 1.867777111851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT35098.300S Tue Nov 5 14:37:36 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 46 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 H -0.808256 0.352566 0.338854 -0.755224 0.425006 -0.753645 0.427117 0.347069 0.335883 -0.747983 0.394558 -0.791903 0.454027 -0.702795 0.409534 0.336587 -0.709445 0.470733 0.492818 -0.737638 0.384490 0.409702 -0.794910 0.466610 0.486351 -0.716990 0.401660 0.309195 -0.729982 0.345004 0.395559 -0.886166 0.481491 0.438024 -0.789135 0.381615 0.401749 -0.707920 0.408126 0.309024 -0.759192 0.394104 0.430831 0.432939 0.409830 0.320128 1.00000 -19.16906 -19.13587 -19.13489 -19.13477 -19.13339 -19.13304 -19.13117 -19.12911 -19.12810 -19.12681 -19.12572 -19.12569 -19.12537 -19.12484 -19.11442 -1.07488 -1.03666 -1.03179 -1.02780 -1.02437 -1.02264 -1.02133 -1.01920 -1.01415 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1.41088 1.41388 1.41947 1.42647 1.43855 1.44622 1.45749 1.46563 1.47439 1.48805 1.49963 1.50063 1.51964 1.53034 1.53778 1.54330 1.55716 1.56668 1.56773 1.57611 1.59347 1.60084 1.60673 1.61473 1.62291 1.62433 1.63474 1.64041 1.64655 1.65366 1.66842 1.67463 1.68578 1.69161 1.70967 1.72001 1.72514 1.73813 1.74294 1.75192 1.76553 1.76845 1.78153 1.78842 1.79044 1.81348 1.82746 1.84554 1.85536 1.87504 1.89520 2.01710 2.01987 2.03237 2.03506 2.04038 2.04283 2.05098 2.05426 2.06141 2.22219 2.23996 2.24086 2.25287 2.26608 2.28021 2.28447 2.28933 2.31708 2.33426 2.33831 2.34708 2.35497 2.36745 2.37715 2.38286 2.40957 2.42894 2.44593 2.46137 2.47011 2.49750 2.53312 2.56328 2.56405 2.57591 2.58534 2.59329 2.59774 2.60629 2.61776 2.64923 2.68438 2.70349 2.71739 2.71860 2.72528 2.73692 2.73950 2.74410 2.74988 2.76243 2.77307 2.78175 2.80080 2.81974 2.84542 2.84897 2.85456 2.86770 2.88915 2.91464 2.93533 2.95827 3.07255 3.07736 3.08778 3.09063 3.09069 3.09517 3.09925 3.10147 3.10427 3.11144 3.11761 3.11929 3.12568 3.13565 3.13831 3.13978 3.14337 3.14768 3.14961 3.15181 3.16910 3.17288 3.17530 3.17817 3.17985 3.19234 3.19744 3.22022 3.27469 3.28944 3.29161 3.29564 3.30211 3.30817 3.31392 3.31616 3.32266 3.32689 3.33265 3.33474 3.33949 3.34486 3.34954 3.37634 3.50198 3.67401 3.68461 3.69393 3.69969 3.70816 3.71275 3.71956 3.72258 3.73734 3.73890 3.74709 3.75929 3.77052 3.80184 3.89307 3.89534 3.90183 3.90615 3.91186 3.91854 3.92291 3.93063 3.93199 3.93824 3.94265 3.94570 3.94803 3.96614 3.98525 3.99918 4.98875 4.99294 4.99568 5.00230 5.01228 5.02741 5.03255 5.04250 5.05686 5.06094 5.07448 5.11272 5.13815 5.14714 5.24753 5.38635 5.39010 5.39906 5.40449 5.42010 5.42477 5.44364 5.46546 5.46925 5.47606 5.48683 5.48954 5.51402 5.53660 5.64605 5.65030 5.65673 5.65932 5.66173 5.66612 5.67387 5.67674 5.68355 5.68959 5.72158 5.73485 5.74220 5.74758 5.75969 5.76095 49.88034 49.88632 49.88947 49.89213 49.89717 49.91074 49.91470 49.92085 49.92519 49.93741 49.93955 49.94386 49.96109 49.97355 49.99485 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 46 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 H -0.806778 0.355890 0.339430 -0.743278 0.412317 -0.751470 0.420850 0.346171 0.337351 -0.746226 0.390272 -0.769864 0.436613 -0.708591 0.408186 0.340789 -0.680649 0.471376 0.499187 -0.746774 0.386877 0.404832 -0.783637 0.450958 0.480415 -0.731701 0.408586 0.314740 -0.718066 0.346627 0.386772 -0.869509 0.461427 0.439736 -0.804100 0.395568 0.401909 -0.721856 0.409962 0.313684 -0.770193 0.405215 0.427144 0.424119 0.411055 0.324632 1.00000 1.99249692e+00 4.09305854e-01 2.92427667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0644 1.0404 7.4328 9.0541 -52.3334 -79.9320 -90.4712 -0.8224 -7.4206 -4.4426 21.9121 -5.6865 -16.2256 -0.8224 -7.4206 -4.4426 117.8229 -42.7673 95.4516 -10.1934 -9.6492 12.2569 44.0571 38.2073 41.2531 -46.8047 -2429.4386 -2169.8624 -1249.8102 -364.5390 -2.6059 99.9468 -56.3832 -69.8409 -1.0468 -810.3864 -729.2419 -590.6384 -50.7465 -42.7074 20.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6734055 6.7E-9 1.441E-5 -6.5791752,15.8515036,-9.2723284,-5.935178,5.4166076,1.135369 C01 [X(H31O15)] -1.9569765 0.9961919 2.8047841 0.000001070 -0.000020285 0.000007295 0.000001945 -0.000003988 0.000000439 0.000007504 -0.000002949 0.000002187 0.000003844 0.000001563 0.000028555 0.000002066 0.000012332 0.000003051 -0.000009731 -0.000004919 0.000010365 0.000008789 0.000001254 -0.000005366 0.000001371 0.000002951 -0.000008097 0.000007457 -0.000000873 -0.000005073 -0.000023784 0.000033575 0.000020056 -0.000003929 -0.000004833 -0.000001353 -0.000027145 0.000041900 0.000027396 -0.000003326 -0.000010797 -0.000019084 0.000016737 -0.000017236 0.000006926 -0.000033336 0.000032492 -0.000012890 -0.000003164 0.000009557 -0.000011031 -0.000007739 0.000011301 -0.000005048 -0.000025524 -0.000011670 0.000017985 -0.000003514 -0.000007881 0.000005412 0.000010422 0.000007240 0.000009633 0.000003014 0.000016939 -0.000015282 -0.000015764 -0.000019489 -0.000032405 0.000003321 -0.000040458 0.000020957 -0.000004533 0.000015100 0.000005718 0.000008182 -0.000018282 0.000003970 -0.000008932 -0.000001451 0.000004773 -0.000010727 -0.000004908 -0.000013003 -0.000002818 -0.000004648 0.000000699 -0.000003299 -0.000005215 0.000015745 0.000014769 0.000007964 0.000006985 0.000002813 -0.000006955 -0.000041735 0.000030750 0.000017901 -0.000014229 0.000007636 0.000009928 0.000015354 -0.000009017 -0.000015948 -0.000003358 -0.000013924 -0.000003855 0.000001831 0.000007186 -0.000014828 0.000002508 0.000010568 -0.000001413 -0.000007696 0.000008704 0.000002379 -0.000002353 0.000013641 0.000002401 0.000009616 -0.000007534 -0.000001582 0.000002909 -0.000013894 -0.000006573 -0.000003382 -0.000005601 0.000025154 -0.000008807 0.000001701 0.000005633 -0.000010605 0.000028567 0.000002240 -0.000023225 0.000031301 -0.000030859 0.000015784 0.000003878 0.000002091 -0.000002125 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6945,.3516,1.3012;-1.5378,3.3834,2.742;-3.7239,-.9857,.6813;3.2002,-.75,.0745;2.6134,-.9258,.8474;1.8094,2.8094,2.2688;.8392,2.9419,2.2227;4.0762,-1.0659,.3298;2.1691,3.6631,2.5389;-.9605,2.9941,2.074;-1.2904,3.3018,1.2015;-3.0044,-.594,.1708;-3.368,.235,-.2287;1.3854,-1.1873,2.0762;.6166,-.603,1.8668;.0598,-4.7382,-1.1554;.104,-.5225,-2.6774;-.713,-1.0743,-2.3715;.1581,.2958,-2.0604;1.9786,-2.1156,-1.9883;1.4108,-2.7962,-1.5635;2.4617,-1.676,-1.2521;.0886,-3.8168,-.8692;.1762,-3.8391,.1155;.9138,-1.1171,-2.4443;.3962,-3.7415,1.8294;.744,-2.8339,1.9831;-.4558,-3.7652,2.2828;-1.672,3.3906,-.558;-1.5811,4.2247,-1.0354;-.9385,2.8113,-.8671;.1968,1.4423,-1.0403;1.1333,1.6977,-.8381;-.1137,1.0051,-.2086;2.7266,1.9962,-.2295;2.9995,1.0633,-.1105;2.4592,2.2987,.6658;-3.8634,1.7382,-.932;-3.115,2.3695,-.8514;-3.9933,1.6208,-1.8813;-1.786,-2.0245,-1.8489;-1.229,-2.7248,-1.4428;-1.5575,-.0246,1.0178;-2.2513,-1.5779,-1.1067;-.8873,1.2119,1.7288;1.6769,-.9371,2.9621; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2OH3O CONF21 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6945,.3516,1.3012;-1.5378,3.3834,2.742;-3.7239,-.9857,.6813;3.2002,-.75,.0745;2.6134,-.9258,.8474;1.8094,2.8094,2.2688;.8392,2.9419,2.2227;4.0762,-1.0659,.3298;2.1691,3.6631,2.5389;-.9605,2.9941,2.074;-1.2904,3.3018,1.2015;-3.0044,-.594,.1708;-3.368,.235,-.2287;1.3854,-1.1873,2.0762;.6166,-.603,1.8668;.0598,-4.7382,-1.1554;.104,-.5225,-2.6774;-.713,-1.0743,-2.3715;.1581,.2958,-2.0604;1.9786,-2.1156,-1.9883;1.4108,-2.7962,-1.5635;2.4617,-1.676,-1.2521;.0886,-3.8168,-.8692;.1762,-3.8391,.1155;.9138,-1.1171,-2.4443;.3962,-3.7415,1.8294;.744,-2.8339,1.9831;-.4558,-3.7652,2.2828;-1.672,3.3906,-.558;-1.5811,4.2247,-1.0354;-.9385,2.8113,-.8671;.1968,1.4423,-1.0403;1.1333,1.6977,-.8381;-.1137,1.0051,-.2086;2.7266,1.9962,-.2295;2.9995,1.0633,-.1105;2.4592,2.2987,.6658;-3.8634,1.7382,-.932;-3.115,2.3695,-.8514;-3.9933,1.6208,-1.8813;-1.786,-2.0245,-1.8489;-1.229,-2.7248,-1.4428;-1.5575,-.0246,1.0178;-2.2513,-1.5779,-1.1067;-.8873,1.2119,1.7288;1.6769,-.9371,2.9621; Optimization 14H2OH3O CONF21 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF21/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 R53 1 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 21 23 23 24 26 26 29 29 29 31 32 32 33 35 35 38 38 41 41 15 34 43 45 10 12 5 8 22 36 14 7 9 37 10 11 45 29 13 43 44 38 15 27 46 23 18 19 25 41 32 21 22 25 23 24 42 26 27 28 30 31 39 32 33 34 35 36 37 39 40 42 44 1.7176 1.7447 0.9831 0.9799 0.9649 0.9652 0.9862 0.9656 1.7784 1.8338 1.7568 0.9803 0.965 1.8035 1.8065 0.9822 1.8168 1.8027 0.9895 1.7707 1.7797 1.7319 0.9881 1.7695 0.9656 0.9653 1.0322 1.0263 1.0314 1.5255 1.5351 0.9829 0.9842 1.5293 1.8089 0.9889 1.8049 1.7307 0.9841 0.9653 0.9654 0.9844 1.7919 1.7869 0.9915 0.9896 1.7314 0.9793 0.9821 0.9825 0.9653 0.9826 0.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 15 15 34 34 43 5 5 5 8 8 22 7 7 9 2 2 2 7 7 11 10 3 3 3 13 13 43 5 5 5 15 15 27 18 18 19 21 21 22 16 16 16 21 21 24 24 24 27 11 11 11 30 30 31 29 19 19 19 31 31 33 33 33 36 13 13 39 18 18 42 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 45 34 43 45 43 45 45 8 22 36 22 36 36 9 37 37 7 11 45 11 45 45 29 13 43 44 43 44 44 15 27 46 27 46 46 19 25 25 22 25 25 21 24 42 24 42 42 27 28 28 30 31 39 31 39 39 32 31 33 34 33 34 34 36 37 37 39 40 40 42 44 44 10 103.8298 123.5263 119.6309 100.7285 96.5652 106.7963 105.918 104.1609 100.9635 113.8075 116.714 113.213 105.2193 110.675 111.4037 123.4139 106.7137 123.4636 114.6292 86.9739 98.7474 162.4739 106.238 119.1166 118.0842 102.9408 109.2 100.1005 107.9186 110.8009 113.0862 104.8962 106.0204 113.5056 106.844 104.2584 106.4021 105.6393 100.2934 105.8561 116.5224 106.0513 117.4848 109.2798 94.0255 113.2531 104.5733 110.5819 105.1364 120.3544 96.8768 107.5935 106.4381 119.1565 102.3159 162.6773 128.3578 110.5918 102.7384 112.5215 93.3069 103.8124 97.7528 97.0659 104.9853 107.8518 109.4082 105.1441 100.7644 107.9669 106.2626 162.1922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 12 4 6 12 1 17 17 20 4 23 17 14 32 1 4 6 29 23 1 12 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 44 5 7 13 15 18 19 21 22 24 25 27 33 34 36 37 39 42 43 44 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 41 14 10 38 14 41 32 23 20 26 20 26 35 32 35 35 38 41 12 41 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 4 6 14 2 6 1 3 1 1 1 1 3 2 4 1 1 1 1 16 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8031 177.0621 182.46 179.3384 175.9559 172.8497 174.8903 176.1196 175.8775 178.7449 174.4426 182.6605 171.1207 175.0749 173.3636 177.8184 177.5882 176.7715 171.9906 181.7614 175.9092 186.8759 187.6276 177.2177 170.5404 176.5505 183.3304 173.0334 174.1497 171.5966 183.3257 184.5991 177.6929 178.7107 167.5385 191.9957 185.9786 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 D135 D136 D137 D138 15 15 15 34 34 34 45 45 45 34 34 34 43 43 43 45 45 45 15 15 15 43 43 43 45 45 45 15 34 43 8 8 8 22 22 22 36 36 36 5 5 8 8 36 36 5 5 8 8 22 22 9 9 9 37 37 37 7 7 9 9 2 7 45 2 7 11 10 10 10 3 3 43 43 44 44 3 3 13 13 43 43 5 5 15 15 46 46 18 18 19 19 18 18 18 25 25 25 19 19 25 25 22 22 22 25 25 25 16 16 21 21 42 42 16 16 21 21 24 24 11 30 39 11 11 30 30 31 31 29 29 29 19 19 31 31 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 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 32 32 32 32 32 32 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 32 32 32 32 32 32 32 32 32 45 45 45 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 10 10 10 10 10 10 35 35 35 35 11 11 11 45 45 45 29 29 29 38 38 38 38 38 38 41 41 41 41 41 41 26 26 26 26 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 23 23 23 23 23 23 26 26 26 26 26 26 41 41 41 41 41 41 31 31 31 38 38 38 38 38 38 32 32 32 35 35 35 35 35 35 3 13 44 3 13 44 3 13 44 5 27 46 5 27 46 5 27 46 19 31 33 19 31 33 19 31 33 10 10 10 15 27 46 15 27 46 15 27 46 21 25 21 25 21 25 33 37 33 37 33 37 2 11 45 2 11 45 33 36 33 36 29 29 29 1 1 1 30 31 39 39 40 39 40 39 40 18 42 18 42 18 42 24 28 24 28 24 28 21 22 21 22 31 33 34 31 33 34 42 44 42 44 16 24 42 16 24 42 27 28 27 28 27 28 18 44 18 44 18 44 32 32 32 13 40 13 40 13 40 19 33 34 36 37 36 37 36 37 76.8207 -165.3737 -54.1092 -173.6489 -55.8433 55.4212 -75.6906 42.115 153.3795 2.9374 -113.2392 124.8945 114.097 -2.0796 -123.9459 -102.57 141.2535 19.3872 74.831 -154.8144 -41.362 -54.4921 75.8625 -170.6851 -162.7218 -32.3673 81.0851 99.2282 -10.7874 -114.1124 162.8202 -84.3318 46.1727 -76.372 36.476 166.9805 39.5467 152.3947 -77.1008 -21.3618 83.175 94.1649 -161.2983 -129.1068 -24.5699 -71.8929 25.7731 173.5918 -88.7422 37.2226 134.8886 -47.8819 87.1991 -175.5801 -169.517 -34.436 62.7848 -11.8648 -110.8984 -128.2433 132.7231 -152.1179 67.5121 -23.1631 167.508 -63.7301 50.7327 -139.1264 -25.4896 79.7961 139.9011 -107.0118 14.0899 127.177 -90.2484 22.8387 -179.0662 -72.5095 59.2457 165.8025 -47.4727 59.0841 -44.9941 -160.7347 70.2009 -45.5397 -173.7128 70.5466 -3.5687 -112.2541 107.5588 -1.1266 -68.3247 144.4521 34.8923 -177.9736 34.8031 -74.7567 -105.2733 4.9717 5.7108 115.9558 -128.1609 -4.8799 110.0502 124.2507 -112.4682 2.4618 159.7681 -88.1061 33.3763 145.5021 -68.2137 43.9121 -124.3197 125.3691 -3.6909 -114.002 107.5395 -2.7717 49.509 174.0004 -60.2433 -52.9581 -169.052 165.0516 48.9578 47.5777 -68.5161 99.0951 -116.4455 -10.0154 -44.1498 -149.7626 159.9742 54.3613 62.9179 -42.6949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00028 0.00034 0.00038 0.00053 0.00066 0.00106 0.00115 0.00146 0.00167 0.00181 0.00196 0.00202 0.00218 0.00233 0.00240 0.00260 0.00270 0.00299 0.00326 0.00352 0.00353 0.00384 0.00433 0.00451 0.00467 0.00497 0.00503 0.00550 0.00565 0.00598 0.00618 0.00630 0.00656 0.00667 0.00684 0.00735 0.00775 0.00790 0.00799 0.00878 0.00885 0.00895 0.00947 0.00948 0.00978 0.01021 0.01036 0.01052 0.01093 0.01139 0.01155 0.01173 0.01201 0.01238 0.01256 0.01294 0.01297 0.01318 0.01354 0.01389 0.01423 0.01437 0.01441 0.01493 0.01550 0.01555 0.01571 0.01619 0.01640 0.01695 0.01728 0.01748 0.01802 0.01896 0.01906 0.01966 0.02030 0.02059 0.02183 0.02366 0.02710 0.02787 0.02804 0.03008 0.03209 0.03817 0.04010 0.04263 0.04441 0.04631 0.04650 0.04853 0.04882 0.05160 0.05376 0.05502 0.05592 0.05712 0.05812 0.06509 0.26705 0.26933 0.28237 0.33327 0.36462 0.37200 0.39850 0.40288 0.40992 0.41455 0.41788 0.42611 0.43186 0.43599 0.44263 0.44435 0.45075 0.45310 0.45603 0.45673 0.45944 0.46481 0.52529 0.52609 0.52618 0.52648 0.52661 0.52663 0.52667 0.52772 0.52829 Angle between quadratic step and forces= 73.47 degrees. 1 2 3 0.00181895 0.00000433 0.00000000 0.00000469 0.00000135 0.00000135 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 R53 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 D135 D136 D137 D138 3.24583 3.29702 1.85781 1.85177 1.82338 1.82404 1.86372 1.82464 3.36064 3.46531 3.31986 1.85257 1.82350 3.40818 3.41381 1.85613 3.43317 3.40656 1.86980 3.34615 3.36309 3.27289 1.86724 3.34390 1.82479 1.82414 1.95063 1.93947 1.94900 2.88285 2.90094 1.85738 1.85978 2.88993 3.41834 1.86866 3.41071 3.27047 1.85964 1.82422 1.82427 1.86031 3.38619 3.37683 1.87375 1.87007 3.27194 1.85053 1.85595 1.85658 1.82418 1.85681 1.85821 1.81217 2.15594 2.08795 1.75804 1.68538 1.86395 1.84862 1.81795 1.76215 1.98632 2.03704 1.97594 1.83642 1.93164 1.94436 2.15398 1.86251 2.15485 2.00066 1.51798 1.72347 2.83570 1.85420 2.07898 2.06096 1.79666 1.90590 1.74708 1.88353 1.93384 1.97373 1.83078 1.85041 1.98105 1.86478 1.81965 1.85707 1.84375 1.75045 1.84754 2.03370 1.85094 2.05050 1.90729 1.64105 1.97664 1.82515 1.93002 1.83498 2.10058 1.69082 1.87786 1.85770 2.07967 1.78575 2.83925 2.24027 1.93019 1.79312 1.96387 1.62851 1.81187 1.70611 1.69412 1.83234 1.88237 1.90953 1.83511 1.75867 1.88438 1.85463 2.83079 3.12301 3.03344 3.09032 3.18453 3.13005 3.07101 3.01680 3.05241 3.07387 3.06964 3.11969 3.04460 3.18803 2.98662 3.05563 3.02577 3.10352 3.09950 3.08524 3.00180 3.17233 3.07019 3.26160 3.27472 3.09303 2.97649 3.08139 3.19972 3.02000 3.03948 2.99493 3.19964 3.22186 3.10133 3.11909 2.92410 3.35096 3.24594 1.34077 -2.88632 -0.94438 -3.03075 -0.97465 0.96728 -1.32105 0.73505 2.67698 0.05127 -1.97640 2.17982 1.99137 -0.03630 -2.16326 -1.79018 2.46534 0.33837 1.30605 -2.70202 -0.72190 -0.95107 1.32405 -2.97902 -2.84003 -0.56492 1.41520 1.73186 -0.18828 -1.99164 2.84175 -1.47187 0.80587 -1.33294 0.63663 2.91436 0.69022 2.65979 -1.34566 -0.37283 1.45168 1.64349 -2.81519 -2.25334 -0.42883 -1.25477 0.44983 3.02975 -1.54884 0.64966 2.35425 -0.83570 1.52191 -3.06445 -2.95863 -0.60102 1.09580 -0.20708 -1.93554 -2.23827 2.31646 -2.65496 1.17831 -0.40427 2.92357 -1.11230 0.88545 -2.42821 -0.44488 1.39270 2.44173 -1.86771 0.24591 2.21966 -1.57513 0.39861 -3.12530 -1.26553 1.03403 2.89380 -0.82855 1.03121 -0.78529 -2.80535 1.22524 -0.79482 -3.03186 1.23127 -0.06229 -1.95920 1.87725 -0.01966 -1.19249 2.52116 0.60899 -3.10623 0.60743 -1.30475 -1.83737 0.08677 0.09967 2.02381 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0.010536 0.001821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.468456e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1466.1229298880 46 46 46 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) -0.0485774484 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.461038 0.000000 3.368951 5.302326 0.000000 4.229367 6.830037 6.954699 0.000000 3.574911 6.276212 6.339765 0.986239 0.000000 3.639618 3.428828 6.894976 4.406709 4.076609 0.000000 3.148209 2.472706 6.214809 4.880587 4.472006 0.980338 0.000000 5.070771 7.558545 7.808448 0.965558 1.557984 4.890431 5.488571 0.000000 4.549561 3.722969 7.732397 5.158699 4.910881 0.964957 1.545598 5.557040 0.000000 2.766002 0.964892 5.041333 5.943736 5.444510 2.782846 1.806510 6.700297 3.233884 0.000000 3.011433 1.562337 4.957391 6.152485 5.765192 3.315126 2.388970 6.974022 3.726522 0.982223 0.000000 2.740009 4.958015 0.965242 6.207400 5.668150 6.257642 5.611284 7.098140 7.106101 4.546926 4.379269 0.000000 3.082476 4.699693 1.563598 6.648643 6.187307 6.298485 5.571109 7.577664 7.076113 4.325661 3.970848 0.989455 0.000000 2.700923 5.466225 5.300125 2.737100 1.756793 4.023777 4.167800 3.210131 4.935091 4.794506 5.298777 4.822153 5.470866 0.000000 1.717618 4.615026 4.515712 3.147946 2.265130 3.637184 3.569707 3.813896 4.589333 3.933078 4.396212 3.998537 4.579344 0.988102 0.000000 5.701763 9.148912 5.636610 5.223114 5.006657 8.470733 8.426383 5.641217 9.416983 8.441492 8.486476 5.321920 6.110780 4.980901 5.152085 0.000000 4.151015 6.879073 5.113567 4.148679 4.345566 6.202870 6.046022 5.011718 6.999579 6.006319 5.622819 4.216619 4.315693 4.967965 4.573783 4.482233 0.000000 3.939806 6.833680 4.288741 4.626160 4.631197 6.555783 6.296523 5.498504 7.406852 6.031232 5.678942 3.456125 3.654493 4.919126 4.466911 3.937028 1.032227 0.000000 3.468432 5.955831 4.922321 3.860810 3.996955 5.271328 5.080426 4.787350 6.044501 5.062131 4.666284 3.971353 3.973983 4.562548 4.054742 5.115641 1.026322 1.653115 0.000000 4.904404 8.060960 6.397076 2.758978 3.139954 6.512054 6.679008 3.297732 7.343326 7.158852 7.085848 5.639856 6.099867 4.211094 4.359463 3.354692 2.554810 2.911353 3.022283 0.000000 4.748405 8.088171 5.889192 3.173616 3.279766 6.802073 6.898417 3.699025 7.689406 7.237523 7.219918 5.229906 5.814395 3.979503 4.148266 2.400708 2.849207 2.850988 3.372877 0.982881 0.000000 4.537824 7.585876 6.517384 1.778372 2.234601 5.739419 6.002661 2.341194 6.554604 6.677100 6.698997 5.750995 6.219724 3.531915 3.779329 3.893039 2.986787 3.419612 3.138114 0.984153 1.567209 0.000000 4.764358 8.217550 4.995419 4.469680 4.204636 7.530919 7.470169 4.990588 8.478939 7.493394 7.540815 4.586360 5.364275 4.155819 4.253563 0.965295 3.757960 3.228125 4.282195 2.778301 1.808907 3.218904 0.000000 4.441321 7.873970 4.865441 4.323035 3.868128 7.176756 7.131704 4.790211 8.131827 7.198561 7.370347 4.544203 5.410901 3.512520 3.705776 1.561241 4.336496 3.823590 4.672452 3.262711 2.330492 3.431135 0.988852 0.000000 4.332733 7.291277 5.594235 3.421527 3.709497 6.199469 6.185689 4.207035 7.018449 6.389866 6.138211 4.739757 5.007155 4.545564 4.351858 3.937366 1.031365 1.628994 1.647680 1.529287 1.960089 2.032167 3.232699 3.808651 0.000000 4.268740 7.438886 5.087981 4.460008 3.716001 6.716013 6.709634 4.790636 7.646908 6.875209 7.269592 4.921564 5.849561 2.750149 3.146442 3.164783 5.546052 5.098211 5.611307 4.441015 3.665405 4.245971 2.717078 1.730660 5.041826 0.000000 3.561123 6.666071 5.007246 3.744163 2.902658 5.750074 5.781545 4.118602 6.674634 6.072766 6.511229 4.727814 5.587368 1.769516 2.237516 3.734351 5.241456 4.917499 5.146656 4.220497 3.609022 3.841603 3.087289 2.195602 4.751686 0.984080 0.000000 4.238879 7.244521 4.579381 5.228184 4.420618 6.953835 6.831186 5.624807 7.882550 6.781257 7.197743 4.583914 5.548849 3.174531 3.364803 3.610257 5.952429 5.382288 5.977530 5.185488 4.383727 5.036984 3.199010 2.258691 5.588657 0.965334 1.548028 0.000000 3.694274 3.302767 4.989816 6.425251 6.242705 4.522089 3.773594 7.327422 4.941612 2.755223 1.802672 4.264226 3.597601 6.102811 5.202556 8.332685 4.791514 4.913635 3.896697 6.759503 6.985053 6.575688 7.425839 7.492487 5.528495 7.800267 7.144138 7.794488 0.000000 4.609424 3.870252 5.889582 6.988654 6.904111 4.941361 4.256653 7.865120 5.211102 3.401249 2.437290 5.167285 4.445409 6.911768 6.046484 9.112669 5.298283 5.533364 4.417203 7.333402 7.650036 7.156077 8.214694 8.332881 6.061742 8.693532 8.021316 8.724368 0.965361 0.000000 3.288052 3.702983 4.957162 5.540696 5.433403 4.169576 3.567136 6.450845 4.688700 2.946901 2.154924 4.116014 3.598270 5.482052 4.642262 7.620714 3.934286 4.172787 2.992385 5.834483 6.119505 5.643204 6.707232 6.814372 4.620766 7.210567 6.543941 7.307859 0.984433 1.561692 0.000000 2.732562 4.591566 4.922587 3.881977 3.874448 3.926797 3.648132 4.818535 4.651065 3.666939 3.270368 3.982691 3.850301 4.247412 3.579290 6.183155 2.559185 2.988870 1.535109 4.090501 4.439872 3.859852 5.263045 5.406441 3.006019 5.928532 5.265634 6.211833 2.742435 3.301914 1.786944 0.000000 3.119235 4.774243 5.753473 3.331109 3.451703 3.368363 3.317116 4.202642 4.042218 3.813800 3.550710 4.836451 4.772151 4.108532 3.588472 6.532573 3.061404 3.666661 2.100100 4.071680 4.560507 3.649355 5.612700 5.699241 3.248305 6.102805 5.352234 6.489065 3.288529 3.713885 2.352375 0.991547 0.000000 1.744707 4.048541 4.217725 3.760664 3.504342 3.618241 3.251281 4.704689 4.452543 3.143849 2.940776 3.325310 3.344298 3.503473 2.725231 5.823401 2.911325 3.059571 2.001451 4.157321 4.313843 3.861268 4.871113 4.863613 3.249263 5.190738 4.503018 5.392523 2.870751 3.633583 2.092004 0.989598 1.559166 0.000000 4.092883 5.379469 7.164525 2.803316 3.116204 2.782830 3.235766 3.392798 3.279208 4.460526 4.459618 6.301921 6.343993 4.153303 3.950045 7.302175 4.383421 5.083983 3.583368 4.534250 5.145656 3.821113 6.415555 6.377602 4.228996 6.526216 5.670660 7.045006 4.626015 4.916507 3.808419 2.713635 1.731438 3.008289 0.000000 4.018104 5.840067 7.073164 1.833765 2.241266 3.182225 3.693288 2.426294 3.803669 4.917464 5.013498 6.234826 6.422255 3.528798 3.516390 6.587209 4.181822 4.843939 3.530477 3.830560 4.419337 3.015964 5.732738 5.661725 3.814548 5.798877 4.965777 6.401611 5.238280 5.641973 4.374471 2.977081 2.101018 3.115244 0.979260 0.000000 3.760455 4.632799 7.001340 3.192754 3.233329 1.803534 2.337154 3.748135 2.335401 3.763078 3.918207 6.201971 6.246261 3.910866 3.641152 7.654590 4.968264 5.537629 4.091299 5.173106 5.659236 4.413232 6.736144 6.571696 4.871251 6.488040 5.569659 6.919697 4.444887 4.788307 3.762611 2.960163 2.093037 3.009627 0.982124 1.555918 0.000000 4.117233 4.649066 3.168872 7.556426 7.225797 6.601056 5.789278 8.514278 7.221090 4.363573 3.690223 2.719020 1.731940 6.719956 5.777972 7.575285 4.888518 4.461775 4.418873 7.077910 6.984024 7.194865 6.817618 6.965715 5.767309 7.469689 7.115462 7.227263 2.769951 3.376753 3.116228 4.072470 4.997825 3.888617 6.632372 6.944770 6.545449 0.000000 3.816356 4.053195 3.738676 7.104333 6.823485 5.846322 5.041196 8.056768 6.410127 3.686526 2.900560 3.136840 2.237877 6.440179 5.490879 7.790498 4.696840 4.465472 4.058984 6.881426 6.904688 6.901200 6.966639 7.093208 5.561083 7.540562 7.071218 7.384382 1.791896 2.414196 2.220928 3.444384 4.301184 3.359019 5.886469 6.296218 5.777457 0.982461 0.000000 4.756118 5.523705 3.665165 7.822543 7.588053 7.232381 6.476174 8.787696 7.853921 5.169963 4.431203 3.177142 2.245565 7.244104 6.343839 7.575665 4.692000 4.273625 4.361357 7.045228 6.986719 7.275364 6.874081 7.154117 5.647333 7.860690 7.564345 7.672131 3.204905 3.648864 3.431801 4.277372 5.232230 4.269429 6.930048 7.234966 6.970048 0.965316 1.546800 0.000000 4.093923 7.098142 3.352157 5.494173 5.275540 7.297207 6.937944 6.326975 8.200275 6.423187 6.157986 2.758690 3.199007 5.115137 4.647527 3.354356 2.552313 1.525541 3.034465 3.768275 3.300933 4.303507 2.772363 3.316864 2.909746 4.608644 4.662642 4.676530 5.568028 6.305273 5.006743 4.074860 4.837269 3.829561 6.257140 5.954579 6.560156 4.394825 4.697785 4.261627 0.000000 4.156795 7.410620 3.709582 5.081296 4.821282 7.323573 7.058641 5.834265 8.258663 6.719021 6.581473 3.208759 3.848359 4.645614 4.342972 2.407794 2.854963 1.962821 3.380684 3.310195 2.643498 3.841511 1.804868 2.375834 2.859889 3.792381 3.954939 3.944640 6.194884 6.970276 5.573496 4.422623 5.050188 4.083954 6.277414 5.831297 6.579066 5.207584 5.464308 5.168866 0.982582 0.000000 0.983109 3.819301 2.393826 4.904336 4.270570 4.575185 3.999457 5.770322 5.458949 3.253317 3.342119 1.770705 2.213399 3.336591 2.404583 5.436684 4.082105 3.647316 3.538553 5.090537 4.812105 4.902430 4.544407 4.286062 4.391784 4.276835 3.757793 4.099512 3.762931 4.719386 3.460975 3.076621 3.694785 2.156178 4.898244 4.819014 4.653551 3.496611 3.413445 4.128564 3.502918 3.667954 0.000000 3.456058 6.319472 2.390882 5.639153 5.282898 6.865259 6.408168 6.508702 7.765201 5.717172 5.482942 1.779673 2.303142 4.848610 4.244652 3.915538 3.021297 2.054182 3.197701 4.354175 3.886405 4.716270 3.247219 3.535502 3.466909 4.506816 4.482932 4.415536 5.032105 5.841554 4.587551 3.888373 4.717780 3.470968 6.190550 5.961457 6.352849 3.691256 4.048825 3.723645 0.983323 1.572748 2.721753 0.000000 0.979915 2.482904 3.738065 4.826422 4.195461 3.180547 2.493503 5.637594 4.000795 1.816754 2.192742 3.189211 3.307584 3.323000 2.361090 6.679837 4.837989 4.697873 4.036121 5.753511 5.673260 5.333083 5.743695 5.407963 5.107228 5.118004 4.369704 5.026360 3.254553 4.147222 3.049539 2.982747 3.302765 2.096468 4.184558 4.302638 3.675657 4.026685 3.600063 4.779869 4.907385 5.066895 1.575913 4.205202 0.000000 3.169045 5.389669 5.862850 3.270146 2.312825 3.812351 4.036680 3.564002 4.645732 4.816437 5.465527 5.461123 6.083243 0.965637 1.560593 5.832495 5.869406 5.846155 5.389953 5.097650 4.899830 4.349835 5.049178 4.333184 5.462957 3.284555 2.329514 3.606638 6.506532 7.296478 5.962681 4.885839 4.656052 4.126931 4.460058 3.897656 4.044156 7.281198 6.959799 7.883624 6.026575 5.571621 3.882539 5.691809 3.565695 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7401,.0115,1.3044;4.0751,-.4911,2.0815;.3234,3.2557,2.1115;-1.6951,-2.7233,-.8118;-1.5533,-2.4665,.1298;2.4257,-3.1551,.6889;2.8424,-2.3028,.9359;-2.2207,-3.5329,-.7893;3.1581,-3.7747,.5856;3.4237,-.6533,1.3884;3.673,-.0841,.6277;.3854,2.7284,1.3054;1.2101,3.023,.8448;-1.2198,-1.7997,1.7205;-.4684,-1.1642,1.6323;-4.6604,1.459,.1866;-.9697,1.0701,-2.327;-1.1846,1.8011,-1.6306;-.1197,.5934,-2.005;-2.9307,-.5122,-1.9055;-3.3242,-.0209,-1.1506;-2.5491,-1.3324,-1.5182;-3.7595,1.1123,.1905;-3.6481,.6501,1.0575;-1.7396,.391,-2.2282;-3.3474,-.2451,2.5078;-2.5796,-.8204,2.289;-3.0328,.3396,3.2085;3.5895,.9311,-.8596;4.2658,.8507,-1.5437;2.7698,.5308,-1.2297;1.1078,-.1029,-1.4009;1.0903,-1.0743,-1.5987;.9286,-.0564,-.4287;.9758,-2.8009,-1.6598;.0364,-2.8805,-1.395;1.4868,-2.9849,-.8416;2.6581,3.403,-.026;3.0314,2.5624,-.3712;2.4347,3.9203,-.8098;-1.6588,2.7644,-.5468;-2.4215,2.2659,-.1791;.6086,.9767,1.4365;-.9762,2.7847,.1607;1.6752,-.18,1.5264;-.9321,-2.4659,2.3576; 0.3096617 0.2451444 0.1957092 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= 516 RedAO= T EigKep= 8.85D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67340550735 -1147.67340551 1 1.143723190195e+03 -5.625265019017e+03 1.867777068730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.36D+01 1.25D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.00D+00 1.23D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.85D-02 1.22D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.92D-05 3.88D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.85D-08 1.38D-05. 78 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.07D-11 5.40D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.92D-14 2.40D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 5.14D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.282 -1.033 168.365 0.106 1.364 160.940 155.926 -1.052 155.636 0.464 1.449 150.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19492.600S Tue Nov 5 15:19:18 2024 -19.16906 -19.13587 -19.13489 -19.13476 -19.13339 -19.13304 -19.13117 -19.12911 -19.12810 -19.12681 -19.12572 -19.12569 -19.12537 -19.12484 -19.11442 -1.07488 -1.03666 -1.03179 -1.02780 -1.02437 -1.02264 -1.02133 -1.01920 -1.01415 -1.01247 -1.00792 -1.00642 -1.00108 -1.00074 -0.99474 -0.57007 -0.56070 -0.55550 -0.54854 -0.54715 -0.54248 -0.54070 -0.54008 -0.53790 -0.53599 -0.53518 -0.53369 -0.53323 -0.53110 -0.52840 -0.52654 -0.44410 -0.44330 -0.43361 -0.43087 -0.42637 -0.42253 -0.41699 -0.40928 -0.40608 -0.39994 -0.39549 -0.39088 -0.38403 -0.38239 -0.37403 -0.33679 -0.33604 -0.33384 -0.33284 -0.33150 -0.33099 -0.32964 -0.32866 -0.32768 -0.32739 -0.32635 -0.32536 -0.32434 -0.31674 -0.00561 0.01919 0.02628 0.04109 0.05015 0.05677 0.06628 0.06895 0.07501 0.08433 0.09525 0.09735 0.10437 0.10732 0.11458 0.11549 0.11993 0.12851 0.13337 0.13508 0.13719 0.14551 0.14832 0.15204 0.15736 0.15803 0.16450 0.16701 0.17483 0.17610 0.17920 0.18473 0.18767 0.19024 0.19610 0.19844 0.20014 0.20601 0.21112 0.21711 0.22070 0.22199 0.23001 0.23227 0.23360 0.23709 0.24068 0.24239 0.24586 0.25592 0.25910 0.26397 0.26443 0.26799 0.27011 0.27278 0.27376 0.27769 0.28175 0.28468 0.28774 0.29036 0.29455 0.29471 0.30068 0.30120 0.30632 0.31109 0.31452 0.31864 0.32329 0.33779 0.34880 0.35010 0.35581 0.36880 0.37590 0.38514 0.40204 0.41945 0.42547 0.44329 0.45152 0.45816 0.46084 0.46681 0.47118 0.48111 0.50213 0.50508 0.50988 0.51176 0.53009 0.53197 0.53568 0.54010 0.54881 0.55684 0.56094 0.57923 0.58111 0.58240 0.58349 0.59788 0.60384 0.60788 0.61567 0.62290 0.62491 0.63226 0.63615 0.64273 0.65135 0.65766 0.66340 0.67586 0.68532 0.68942 0.70053 0.71038 0.71945 0.73991 0.92884 0.94650 0.95805 0.95934 0.96997 0.97693 0.98818 0.99044 0.99728 1.00069 1.00376 1.00785 1.01034 1.01366 1.02350 1.03219 1.03638 1.04263 1.05045 1.05614 1.05832 1.06538 1.06750 1.07623 1.08236 1.08612 1.09214 1.09611 1.10105 1.10385 1.10769 1.11536 1.11661 1.12025 1.12906 1.13326 1.13971 1.15041 1.15778 1.16212 1.16676 1.17035 1.17696 1.19146 1.21204 1.22480 1.23334 1.24281 1.24849 1.26430 1.27090 1.27779 1.28590 1.29526 1.30399 1.30795 1.31572 1.33142 1.33417 1.33768 1.34729 1.34879 1.35555 1.35830 1.36751 1.37409 1.38493 1.38989 1.39675 1.40392 1.41088 1.41388 1.41947 1.42647 1.43855 1.44622 1.45749 1.46563 1.47439 1.48805 1.49963 1.50063 1.51964 1.53034 1.53778 1.54330 1.55716 1.56668 1.56773 1.57611 1.59347 1.60084 1.60673 1.61473 1.62291 1.62433 1.63474 1.64041 1.64655 1.65366 1.66842 1.67463 1.68578 1.69161 1.70967 1.72001 1.72514 1.73813 1.74294 1.75192 1.76553 1.76845 1.78153 1.78842 1.79044 1.81348 1.82746 1.84554 1.85536 1.87504 1.89520 2.01710 2.01987 2.03237 2.03506 2.04038 2.04283 2.05098 2.05426 2.06141 2.22219 2.23996 2.24086 2.25287 2.26608 2.28021 2.28447 2.28933 2.31708 2.33426 2.33831 2.34708 2.35497 2.36745 2.37715 2.38286 2.40957 2.42894 2.44593 2.46137 2.47011 2.49750 2.53312 2.56328 2.56405 2.57591 2.58534 2.59329 2.59774 2.60629 2.61776 2.64923 2.68438 2.70349 2.71739 2.71860 2.72528 2.73692 2.73950 2.74410 2.74988 2.76243 2.77307 2.78175 2.80080 2.81974 2.84542 2.84897 2.85456 2.86770 2.88915 2.91464 2.93533 2.95827 3.07255 3.07736 3.08778 3.09063 3.09068 3.09517 3.09925 3.10147 3.10427 3.11144 3.11761 3.11929 3.12568 3.13565 3.13831 3.13978 3.14337 3.14768 3.14961 3.15181 3.16910 3.17288 3.17530 3.17817 3.17985 3.19234 3.19744 3.22022 3.27469 3.28944 3.29161 3.29564 3.30211 3.30817 3.31392 3.31616 3.32266 3.32689 3.33265 3.33474 3.33949 3.34486 3.34954 3.37634 3.50198 3.67401 3.68461 3.69393 3.69969 3.70816 3.71275 3.71956 3.72258 3.73734 3.73890 3.74709 3.75929 3.77052 3.80184 3.89307 3.89534 3.90183 3.90615 3.91186 3.91853 3.92291 3.93063 3.93199 3.93824 3.94265 3.94570 3.94803 3.96614 3.98525 3.99918 4.98875 4.99294 4.99568 5.00230 5.01228 5.02741 5.03255 5.04250 5.05686 5.06094 5.07448 5.11272 5.13815 5.14714 5.24753 5.38635 5.39010 5.39906 5.40449 5.42010 5.42477 5.44364 5.46546 5.46925 5.47606 5.48683 5.48954 5.51402 5.53660 5.64605 5.65030 5.65673 5.65932 5.66173 5.66612 5.67387 5.67674 5.68355 5.68959 5.72158 5.73485 5.74220 5.74758 5.75969 5.76095 49.88034 49.88632 49.88947 49.89213 49.89717 49.91074 49.91470 49.92085 49.92519 49.93741 49.93955 49.94386 49.96109 49.97355 49.99485 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 46 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 H -0.806777 0.355890 0.339430 -0.743278 0.412317 -0.751470 0.420850 0.346171 0.337351 -0.746227 0.390273 -0.769863 0.436613 -0.708591 0.408186 0.340790 -0.680650 0.471376 0.499188 -0.746774 0.386877 0.404833 -0.783638 0.450958 0.480415 -0.731701 0.408586 0.314740 -0.718066 0.346627 0.386772 -0.869510 0.461427 0.439737 -0.804099 0.395568 0.401909 -0.721857 0.409962 0.313684 -0.770193 0.405215 0.427143 0.424120 0.411055 0.324632 1.00000 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 0.031422 0.015210 0.006731 -0.000064 0.006179 0.024227 0.770329 0.044935 0.008110 -0.008375 0.015333 0.031653 -0.006622 0.001789 0.059142 1.00000 1.99249589e+00 4.09304842e-01 2.92427755e+00 1.68281861e+02 -1.03319311e+00 1.68365321e+02 1.06262622e-01 1.36395556e+00 1.60939644e+02 -0.0007 0.0005 0.0009 5.6129 9.5079 12.5766 22.7288 30.8896 33.4971 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6730 30.7723 33.4140 37.0348 49.7608 53.4807 56.8378 57.0038 62.3761 67.7655 70.1696 76.9510 79.4606 85.0320 96.1322 102.9571 127.0484 149.2865 167.7732 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF21/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 14H2OH3O CONF21 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1466.1229298880 46 46 46 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) -0.0485774484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.461038 0.000000 3.368951 5.302326 0.000000 4.229367 6.830037 6.954699 0.000000 3.574911 6.276212 6.339765 0.986239 0.000000 3.639618 3.428828 6.894976 4.406709 4.076609 0.000000 3.148209 2.472706 6.214809 4.880587 4.472006 0.980338 0.000000 5.070771 7.558545 7.808448 0.965558 1.557984 4.890431 5.488571 0.000000 4.549561 3.722969 7.732397 5.158699 4.910881 0.964957 1.545598 5.557040 0.000000 2.766002 0.964892 5.041333 5.943736 5.444510 2.782846 1.806510 6.700297 3.233884 0.000000 3.011433 1.562337 4.957391 6.152485 5.765192 3.315126 2.388970 6.974022 3.726522 0.982223 0.000000 2.740009 4.958015 0.965242 6.207400 5.668150 6.257642 5.611284 7.098140 7.106101 4.546926 4.379269 0.000000 3.082476 4.699693 1.563598 6.648643 6.187307 6.298485 5.571109 7.577664 7.076113 4.325661 3.970848 0.989455 0.000000 2.700923 5.466225 5.300125 2.737100 1.756793 4.023777 4.167800 3.210131 4.935091 4.794506 5.298777 4.822153 5.470866 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0.3096617 0.2451444 0.1957092 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= 516 RedAO= T EigKep= 8.85D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67340550730 -1147.67340551 1 1.143723152966e+03 -5.625265008860e+03 1.867777095802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT233.200S Tue Nov 5 15:19:49 2024 -19.16906 -19.13587 -19.13488 -19.13477 -19.13339 -19.13304 -19.13117 -19.12911 -19.12810 -19.12681 -19.12572 -19.12569 -19.12537 -19.12484 -19.11442 -1.07488 -1.03666 -1.03179 -1.02780 -1.02437 -1.02264 -1.02133 -1.01920 -1.01415 -1.01247 -1.00792 -1.00642 -1.00108 -1.00074 -0.99474 -0.57007 -0.56070 -0.55550 -0.54854 -0.54715 -0.54248 -0.54070 -0.54008 -0.53790 -0.53599 -0.53518 -0.53369 -0.53323 -0.53110 -0.52840 -0.52654 -0.44410 -0.44330 -0.43361 -0.43087 -0.42637 -0.42253 -0.41699 -0.40928 -0.40608 -0.39994 -0.39549 -0.39088 -0.38403 -0.38239 -0.37403 -0.33679 -0.33604 -0.33384 -0.33284 -0.33150 -0.33099 -0.32964 -0.32866 -0.32768 -0.32738 -0.32635 -0.32536 -0.32434 -0.31674 -0.00561 0.01919 0.02628 0.04109 0.05015 0.05677 0.06628 0.06895 0.07501 0.08433 0.09525 0.09735 0.10437 0.10732 0.11458 0.11549 0.11993 0.12851 0.13337 0.13508 0.13719 0.14551 0.14832 0.15204 0.15736 0.15803 0.16450 0.16701 0.17483 0.17610 0.17920 0.18473 0.18767 0.19024 0.19610 0.19844 0.20014 0.20601 0.21112 0.21711 0.22070 0.22199 0.23001 0.23227 0.23360 0.23709 0.24068 0.24239 0.24586 0.25592 0.25910 0.26397 0.26443 0.26799 0.27011 0.27278 0.27376 0.27769 0.28175 0.28468 0.28774 0.29036 0.29455 0.29471 0.30068 0.30120 0.30632 0.31109 0.31452 0.31864 0.32329 0.33779 0.34880 0.35010 0.35581 0.36880 0.37590 0.38514 0.40204 0.41945 0.42547 0.44329 0.45152 0.45816 0.46084 0.46681 0.47118 0.48111 0.50213 0.50508 0.50988 0.51176 0.53009 0.53197 0.53568 0.54010 0.54881 0.55684 0.56094 0.57923 0.58111 0.58240 0.58349 0.59788 0.60384 0.60788 0.61567 0.62290 0.62491 0.63226 0.63615 0.64273 0.65135 0.65766 0.66340 0.67586 0.68532 0.68942 0.70053 0.71038 0.71945 0.73991 0.92884 0.94650 0.95805 0.95934 0.96997 0.97693 0.98818 0.99044 0.99728 1.00069 1.00376 1.00785 1.01034 1.01366 1.02350 1.03219 1.03638 1.04263 1.05045 1.05614 1.05832 1.06538 1.06750 1.07623 1.08236 1.08612 1.09214 1.09611 1.10105 1.10385 1.10769 1.11536 1.11661 1.12025 1.12906 1.13326 1.13971 1.15041 1.15778 1.16212 1.16676 1.17035 1.17696 1.19146 1.21204 1.22480 1.23334 1.24281 1.24849 1.26430 1.27090 1.27779 1.28590 1.29526 1.30399 1.30795 1.31572 1.33142 1.33417 1.33768 1.34729 1.34879 1.35555 1.35830 1.36751 1.37409 1.38493 1.38989 1.39675 1.40392 1.41088 1.41388 1.41947 1.42647 1.43855 1.44622 1.45749 1.46563 1.47439 1.48805 1.49963 1.50063 1.51964 1.53034 1.53778 1.54330 1.55716 1.56668 1.56773 1.57611 1.59347 1.60084 1.60673 1.61473 1.62291 1.62433 1.63474 1.64041 1.64655 1.65366 1.66842 1.67463 1.68578 1.69161 1.70967 1.72001 1.72514 1.73813 1.74294 1.75192 1.76553 1.76845 1.78153 1.78842 1.79044 1.81348 1.82746 1.84554 1.85536 1.87504 1.89520 2.01710 2.01987 2.03237 2.03506 2.04038 2.04283 2.05098 2.05426 2.06141 2.22219 2.23996 2.24086 2.25287 2.26608 2.28021 2.28447 2.28933 2.31708 2.33426 2.33831 2.34708 2.35497 2.36745 2.37715 2.38286 2.40957 2.42894 2.44593 2.46137 2.47011 2.49750 2.53312 2.56328 2.56405 2.57591 2.58534 2.59329 2.59774 2.60629 2.61776 2.64923 2.68438 2.70349 2.71739 2.71860 2.72528 2.73692 2.73950 2.74410 2.74988 2.76243 2.77307 2.78175 2.80080 2.81974 2.84542 2.84897 2.85456 2.86770 2.88915 2.91464 2.93533 2.95827 3.07255 3.07736 3.08778 3.09063 3.09069 3.09517 3.09925 3.10147 3.10427 3.11144 3.11761 3.11929 3.12568 3.13565 3.13831 3.13978 3.14337 3.14768 3.14961 3.15181 3.16910 3.17288 3.17530 3.17817 3.17985 3.19234 3.19744 3.22022 3.27469 3.28944 3.29161 3.29564 3.30211 3.30817 3.31392 3.31616 3.32266 3.32689 3.33265 3.33474 3.33949 3.34486 3.34954 3.37634 3.50198 3.67401 3.68462 3.69393 3.69969 3.70816 3.71275 3.71956 3.72258 3.73734 3.73890 3.74709 3.75929 3.77052 3.80184 3.89307 3.89534 3.90183 3.90615 3.91186 3.91854 3.92291 3.93063 3.93199 3.93824 3.94265 3.94570 3.94803 3.96614 3.98525 3.99918 4.98875 4.99294 4.99568 5.00230 5.01228 5.02741 5.03255 5.04250 5.05686 5.06094 5.07448 5.11272 5.13815 5.14714 5.24753 5.38635 5.39010 5.39906 5.40449 5.42010 5.42477 5.44364 5.46546 5.46925 5.47606 5.48683 5.48954 5.51402 5.53660 5.64605 5.65030 5.65673 5.65932 5.66173 5.66612 5.67387 5.67674 5.68355 5.68959 5.72158 5.73485 5.74220 5.74758 5.75969 5.76095 49.88034 49.88632 49.88947 49.89214 49.89717 49.91074 49.91470 49.92085 49.92519 49.93741 49.93955 49.94386 49.96109 49.97355 49.99485 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 46 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 H -0.806778 0.355889 0.339430 -0.743277 0.412317 -0.751470 0.420850 0.346170 0.337352 -0.746225 0.390272 -0.769864 0.436613 -0.708591 0.408186 0.340789 -0.680649 0.471376 0.499187 -0.746774 0.386877 0.404832 -0.783637 0.450958 0.480415 -0.731701 0.408586 0.314740 -0.718067 0.346627 0.386772 -0.869509 0.461426 0.439736 -0.804101 0.395568 0.401910 -0.721856 0.409962 0.313684 -0.770193 0.405215 0.427144 0.424119 0.411056 0.324632 1.00000 5.0644 1.0404 7.4328 9.0541 -52.3334 -79.9320 -90.4712 -0.8225 -7.4206 -4.4426 21.9121 -5.6865 -16.2256 -0.8225 -7.4206 -4.4426 117.8229 -42.7673 95.4516 -10.1934 -9.6493 12.2569 44.0571 38.2073 41.2532 -46.8047 -2429.4395 -2169.8625 -1249.8102 -364.5392 -2.6060 99.9467 -56.3831 -69.8410 -1.0468 -810.3865 -729.2420 -590.6384 -50.7465 -42.7073 20.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF21 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6734055 RMSD=7.718e-09 Dipole=-1.956977,0.9961921,2.8047835 Quadrupole=-6.579175,15.8514984,-9.2723234,-5.9351767,5.4166041,1.1353731 PG=C01 [X(H31O15)] 0 -0.6945256753 0.3515863826 1.3011745252 0 -1.5377656069 3.3833727222 2.7420085913 0 -3.7239197018 -0.9857205085 0.681325253 0 3.2002423539 -0.7500250824 0.0744797265 0 2.6133877119 -0.925817785 0.847374778 0 1.8093994319 2.8093931292 2.2688324671 0 0.8391531622 2.9419080726 2.2227387384 0 4.0762004915 -1.0659354768 0.3298229563 0 2.1691183791 3.6631024155 2.5388790693 0 -0.9604701081 2.9940720073 2.0740325755 0 -1.2903563161 3.3018043188 1.2015432531 0 -3.0044492101 -0.5940227916 0.170807982 0 -3.3680385626 0.2349832573 -0.2286582234 0 1.3853921851 -1.1873413007 2.0761761585 0 0.6165600506 -0.6030308733 1.8668355609 0 0.059780277 -4.7382209507 -1.1554454954 0 0.1039832253 -0.5225307777 -2.6774216744 0 -0.7129884484 -1.0743116272 -2.3715004606 0 0.1581078363 0.2957877896 -2.0603617468 0 1.9786462888 -2.1155685523 -1.9882742032 0 1.4108131336 -2.7961673574 -1.5635319782 0 2.4616923944 -1.675993888 -1.2520691614 0 0.0885803567 -3.8168042596 -0.8691651844 0 0.1761964886 -3.8390528975 0.1155457895 0 0.9138139309 -1.1171304185 -2.4443143312 0 0.3961581892 -3.74152115 1.8293978414 0 0.7439715839 -2.8338864563 1.9831481372 0 -0.4557613423 -3.7651547084 2.282768584 0 -1.6720386017 3.3905869689 -0.5580195653 0 -1.5811370291 4.2246876132 -1.0354453129 0 -0.938545317 2.8113151665 -0.8671144918 0 0.1968311401 1.4423427102 -1.0403265787 0 1.13334252 1.6977138901 -0.8380931931 0 -0.1136745604 1.0050784776 -0.2086471013 0 2.726575443 1.9962121795 -0.2295002394 0 2.99947999 1.0633019494 -0.1105430903 0 2.4591982388 2.298724341 0.6658003205 0 -3.863436369 1.738150699 -0.9319969851 0 -3.1150319447 2.3695207151 -0.8514197442 0 -3.9932546267 1.6207663502 -1.8813138124 0 -1.7859507781 -2.0245358795 -1.8489111872 0 -1.2289613052 -2.7247564247 -1.4428072355 0 -1.5575149791 -0.0245513755 1.0178489672 0 -2.2513163516 -1.5778577702 -1.1067264365 0 -0.8873288373 1.2119135455 1.7288395797 0 1.6768914071 -0.9370533084 2.9620874792 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6945,.3516,1.3012;-1.5378,3.3834,2.742;-3.7239,-.9857,.6813;3.2002,-.75,.0745;2.6134,-.9258,.8474;1.8094,2.8094,2.2688;.8392,2.9419,2.2227;4.0762,-1.0659,.3298;2.1691,3.6631,2.5389;-.9605,2.9941,2.074;-1.2904,3.3018,1.2015;-3.0044,-.594,.1708;-3.368,.235,-.2287;1.3854,-1.1873,2.0762;.6166,-.603,1.8668;.0598,-4.7382,-1.1554;.104,-.5225,-2.6774;-.713,-1.0743,-2.3715;.1581,.2958,-2.0604;1.9786,-2.1156,-1.9883;1.4108,-2.7962,-1.5635;2.4617,-1.676,-1.2521;.0886,-3.8168,-.8692;.1762,-3.8391,.1155;.9138,-1.1171,-2.4443;.3962,-3.7415,1.8294;.744,-2.8339,1.9831;-.4558,-3.7652,2.2828;-1.672,3.3906,-.558;-1.5811,4.2247,-1.0354;-.9385,2.8113,-.8671;.1968,1.4423,-1.0403;1.1333,1.6977,-.8381;-.1137,1.0051,-.2086;2.7266,1.9962,-.2295;2.9995,1.0633,-.1105;2.4592,2.2987,.6658;-3.8634,1.7382,-.932;-3.115,2.3695,-.8514;-3.9933,1.6208,-1.8813;-1.786,-2.0245,-1.8489;-1.229,-2.7248,-1.4428;-1.5575,-.0246,1.0178;-2.2513,-1.5779,-1.1067;-.8873,1.2119,1.7288;1.6769,-.9371,2.9621; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF21/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 14H2OH3O CONF21 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1466.1229298880 46 46 46 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) -0.0485774484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.461038 0.000000 3.368951 5.302326 0.000000 4.229367 6.830037 6.954699 0.000000 3.574911 6.276212 6.339765 0.986239 0.000000 3.639618 3.428828 6.894976 4.406709 4.076609 0.000000 3.148209 2.472706 6.214809 4.880587 4.472006 0.980338 0.000000 5.070771 7.558545 7.808448 0.965558 1.557984 4.890431 5.488571 0.000000 4.549561 3.722969 7.732397 5.158699 4.910881 0.964957 1.545598 5.557040 0.000000 2.766002 0.964892 5.041333 5.943736 5.444510 2.782846 1.806510 6.700297 3.233884 0.000000 3.011433 1.562337 4.957391 6.152485 5.765192 3.315126 2.388970 6.974022 3.726522 0.982223 0.000000 2.740009 4.958015 0.965242 6.207400 5.668150 6.257642 5.611284 7.098140 7.106101 4.546926 4.379269 0.000000 3.082476 4.699693 1.563598 6.648643 6.187307 6.298485 5.571109 7.577664 7.076113 4.325661 3.970848 0.989455 0.000000 2.700923 5.466225 5.300125 2.737100 1.756793 4.023777 4.167800 3.210131 4.935091 4.794506 5.298777 4.822153 5.470866 0.000000 1.717618 4.615026 4.515712 3.147946 2.265130 3.637184 3.569707 3.813896 4.589333 3.933078 4.396212 3.998537 4.579344 0.988102 0.000000 5.701763 9.148912 5.636610 5.223114 5.006657 8.470733 8.426383 5.641217 9.416983 8.441492 8.486476 5.321920 6.110780 4.980901 5.152085 0.000000 4.151015 6.879073 5.113567 4.148679 4.345566 6.202870 6.046022 5.011718 6.999579 6.006319 5.622819 4.216619 4.315693 4.967965 4.573783 4.482233 0.000000 3.939806 6.833680 4.288741 4.626160 4.631197 6.555783 6.296523 5.498504 7.406852 6.031232 5.678942 3.456125 3.654493 4.919126 4.466911 3.937028 1.032227 0.000000 3.468432 5.955831 4.922321 3.860810 3.996955 5.271328 5.080426 4.787350 6.044501 5.062131 4.666284 3.971353 3.973983 4.562548 4.054742 5.115641 1.026322 1.653115 0.000000 4.904404 8.060960 6.397076 2.758978 3.139954 6.512054 6.679008 3.297732 7.343326 7.158852 7.085848 5.639856 6.099867 4.211094 4.359463 3.354692 2.554810 2.911353 3.022283 0.000000 4.748405 8.088171 5.889192 3.173616 3.279766 6.802073 6.898417 3.699025 7.689406 7.237523 7.219918 5.229906 5.814395 3.979503 4.148266 2.400708 2.849207 2.850988 3.372877 0.982881 0.000000 4.537824 7.585876 6.517384 1.778372 2.234601 5.739419 6.002661 2.341194 6.554604 6.677100 6.698997 5.750995 6.219724 3.531915 3.779329 3.893039 2.986787 3.419612 3.138114 0.984153 1.567209 0.000000 4.764358 8.217550 4.995419 4.469680 4.204636 7.530919 7.470169 4.990588 8.478939 7.493394 7.540815 4.586360 5.364275 4.155819 4.253563 0.965295 3.757960 3.228125 4.282195 2.778301 1.808907 3.218904 0.000000 4.441321 7.873970 4.865441 4.323035 3.868128 7.176756 7.131704 4.790211 8.131827 7.198561 7.370347 4.544203 5.410901 3.512520 3.705776 1.561241 4.336496 3.823590 4.672452 3.262711 2.330492 3.431135 0.988852 0.000000 4.332733 7.291277 5.594235 3.421527 3.709497 6.199469 6.185689 4.207035 7.018449 6.389866 6.138211 4.739757 5.007155 4.545564 4.351858 3.937366 1.031365 1.628994 1.647680 1.529287 1.960089 2.032167 3.232699 3.808651 0.000000 4.268740 7.438886 5.087981 4.460008 3.716001 6.716013 6.709634 4.790636 7.646908 6.875209 7.269592 4.921564 5.849561 2.750149 3.146442 3.164783 5.546052 5.098211 5.611307 4.441015 3.665405 4.245971 2.717078 1.730660 5.041826 0.000000 3.561123 6.666071 5.007246 3.744163 2.902658 5.750074 5.781545 4.118602 6.674634 6.072766 6.511229 4.727814 5.587368 1.769516 2.237516 3.734351 5.241456 4.917499 5.146656 4.220497 3.609022 3.841603 3.087289 2.195602 4.751686 0.984080 0.000000 4.238879 7.244521 4.579381 5.228184 4.420618 6.953835 6.831186 5.624807 7.882550 6.781257 7.197743 4.583914 5.548849 3.174531 3.364803 3.610257 5.952429 5.382288 5.977530 5.185488 4.383727 5.036984 3.199010 2.258691 5.588657 0.965334 1.548028 0.000000 3.694274 3.302767 4.989816 6.425251 6.242705 4.522089 3.773594 7.327422 4.941612 2.755223 1.802672 4.264226 3.597601 6.102811 5.202556 8.332685 4.791514 4.913635 3.896697 6.759503 6.985053 6.575688 7.425839 7.492487 5.528495 7.800267 7.144138 7.794488 0.000000 4.609424 3.870252 5.889582 6.988654 6.904111 4.941361 4.256653 7.865120 5.211102 3.401249 2.437290 5.167285 4.445409 6.911768 6.046484 9.112669 5.298283 5.533364 4.417203 7.333402 7.650036 7.156077 8.214694 8.332881 6.061742 8.693532 8.021316 8.724368 0.965361 0.000000 3.288052 3.702983 4.957162 5.540696 5.433403 4.169576 3.567136 6.450845 4.688700 2.946901 2.154924 4.116014 3.598270 5.482052 4.642262 7.620714 3.934286 4.172787 2.992385 5.834483 6.119505 5.643204 6.707232 6.814372 4.620766 7.210567 6.543941 7.307859 0.984433 1.561692 0.000000 2.732562 4.591566 4.922587 3.881977 3.874448 3.926797 3.648132 4.818535 4.651065 3.666939 3.270368 3.982691 3.850301 4.247412 3.579290 6.183155 2.559185 2.988870 1.535109 4.090501 4.439872 3.859852 5.263045 5.406441 3.006019 5.928532 5.265634 6.211833 2.742435 3.301914 1.786944 0.000000 3.119235 4.774243 5.753473 3.331109 3.451703 3.368363 3.317116 4.202642 4.042218 3.813800 3.550710 4.836451 4.772151 4.108532 3.588472 6.532573 3.061404 3.666661 2.100100 4.071680 4.560507 3.649355 5.612700 5.699241 3.248305 6.102805 5.352234 6.489065 3.288529 3.713885 2.352375 0.991547 0.000000 1.744707 4.048541 4.217725 3.760664 3.504342 3.618241 3.251281 4.704689 4.452543 3.143849 2.940776 3.325310 3.344298 3.503473 2.725231 5.823401 2.911325 3.059571 2.001451 4.157321 4.313843 3.861268 4.871113 4.863613 3.249263 5.190738 4.503018 5.392523 2.870751 3.633583 2.092004 0.989598 1.559166 0.000000 4.092883 5.379469 7.164525 2.803316 3.116204 2.782830 3.235766 3.392798 3.279208 4.460526 4.459618 6.301921 6.343993 4.153303 3.950045 7.302175 4.383421 5.083983 3.583368 4.534250 5.145656 3.821113 6.415555 6.377602 4.228996 6.526216 5.670660 7.045006 4.626015 4.916507 3.808419 2.713635 1.731438 3.008289 0.000000 4.018104 5.840067 7.073164 1.833765 2.241266 3.182225 3.693288 2.426294 3.803669 4.917464 5.013498 6.234826 6.422255 3.528798 3.516390 6.587209 4.181822 4.843939 3.530477 3.830560 4.419337 3.015964 5.732738 5.661725 3.814548 5.798877 4.965777 6.401611 5.238280 5.641973 4.374471 2.977081 2.101018 3.115244 0.979260 0.000000 3.760455 4.632799 7.001340 3.192754 3.233329 1.803534 2.337154 3.748135 2.335401 3.763078 3.918207 6.201971 6.246261 3.910866 3.641152 7.654590 4.968264 5.537629 4.091299 5.173106 5.659236 4.413232 6.736144 6.571696 4.871251 6.488040 5.569659 6.919697 4.444887 4.788307 3.762611 2.960163 2.093037 3.009627 0.982124 1.555918 0.000000 4.117233 4.649066 3.168872 7.556426 7.225797 6.601056 5.789278 8.514278 7.221090 4.363573 3.690223 2.719020 1.731940 6.719956 5.777972 7.575285 4.888518 4.461775 4.418873 7.077910 6.984024 7.194865 6.817618 6.965715 5.767309 7.469689 7.115462 7.227263 2.769951 3.376753 3.116228 4.072470 4.997825 3.888617 6.632372 6.944770 6.545449 0.000000 3.816356 4.053195 3.738676 7.104333 6.823485 5.846322 5.041196 8.056768 6.410127 3.686526 2.900560 3.136840 2.237877 6.440179 5.490879 7.790498 4.696840 4.465472 4.058984 6.881426 6.904688 6.901200 6.966639 7.093208 5.561083 7.540562 7.071218 7.384382 1.791896 2.414196 2.220928 3.444384 4.301184 3.359019 5.886469 6.296218 5.777457 0.982461 0.000000 4.756118 5.523705 3.665165 7.822543 7.588053 7.232381 6.476174 8.787696 7.853921 5.169963 4.431203 3.177142 2.245565 7.244104 6.343839 7.575665 4.692000 4.273625 4.361357 7.045228 6.986719 7.275364 6.874081 7.154117 5.647333 7.860690 7.564345 7.672131 3.204905 3.648864 3.431801 4.277372 5.232230 4.269429 6.930048 7.234966 6.970048 0.965316 1.546800 0.000000 4.093923 7.098142 3.352157 5.494173 5.275540 7.297207 6.937944 6.326975 8.200275 6.423187 6.157986 2.758690 3.199007 5.115137 4.647527 3.354356 2.552313 1.525541 3.034465 3.768275 3.300933 4.303507 2.772363 3.316864 2.909746 4.608644 4.662642 4.676530 5.568028 6.305273 5.006743 4.074860 4.837269 3.829561 6.257140 5.954579 6.560156 4.394825 4.697785 4.261627 0.000000 4.156795 7.410620 3.709582 5.081296 4.821282 7.323573 7.058641 5.834265 8.258663 6.719021 6.581473 3.208759 3.848359 4.645614 4.342972 2.407794 2.854963 1.962821 3.380684 3.310195 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3.738065 4.826422 4.195461 3.180547 2.493503 5.637594 4.000795 1.816754 2.192742 3.189211 3.307584 3.323000 2.361090 6.679837 4.837989 4.697873 4.036121 5.753511 5.673260 5.333083 5.743695 5.407963 5.107228 5.118004 4.369704 5.026360 3.254553 4.147222 3.049539 2.982747 3.302765 2.096468 4.184558 4.302638 3.675657 4.026685 3.600063 4.779869 4.907385 5.066895 1.575913 4.205202 0.000000 3.169045 5.389669 5.862850 3.270146 2.312825 3.812351 4.036680 3.564002 4.645732 4.816437 5.465527 5.461123 6.083243 0.965637 1.560593 5.832495 5.869406 5.846155 5.389953 5.097650 4.899830 4.349835 5.049178 4.333184 5.462957 3.284555 2.329514 3.606638 6.506532 7.296478 5.962681 4.885839 4.656052 4.126931 4.460058 3.897656 4.044156 7.281198 6.959799 7.883624 6.026575 5.571621 3.882539 5.691809 3.565695 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7401,.0115,1.3044;4.0751,-.4911,2.0815;.3234,3.2557,2.1115;-1.6951,-2.7233,-.8118;-1.5533,-2.4665,.1298;2.4257,-3.1551,.6889;2.8424,-2.3028,.9359;-2.2207,-3.5329,-.7893;3.1581,-3.7747,.5856;3.4237,-.6533,1.3884;3.673,-.0841,.6277;.3854,2.7284,1.3054;1.2101,3.023,.8448;-1.2198,-1.7997,1.7205;-.4684,-1.1642,1.6323;-4.6604,1.459,.1866;-.9697,1.0701,-2.327;-1.1846,1.8011,-1.6306;-.1197,.5934,-2.005;-2.9307,-.5122,-1.9055;-3.3242,-.0209,-1.1506;-2.5491,-1.3324,-1.5182;-3.7595,1.1123,.1905;-3.6481,.6501,1.0575;-1.7396,.391,-2.2282;-3.3474,-.2451,2.5078;-2.5796,-.8204,2.289;-3.0328,.3396,3.2085;3.5895,.9311,-.8596;4.2658,.8507,-1.5437;2.7698,.5308,-1.2297;1.1078,-.1029,-1.4009;1.0903,-1.0743,-1.5987;.9286,-.0564,-.4287;.9758,-2.8009,-1.6598;.0364,-2.8805,-1.395;1.4868,-2.9849,-.8416;2.6581,3.403,-.026;3.0314,2.5624,-.3712;2.4347,3.9203,-.8098;-1.6588,2.7644,-.5468;-2.4215,2.2659,-.1791;.6086,.9767,1.4365;-.9762,2.7847,.1607;1.6752,-.18,1.5264;-.9321,-2.4659,2.3576; 0.3096617 0.2451444 0.1957092 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= 516 RedAO= T EigKep= 8.85D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 524 524 524 524 524 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67340550730 -1147.67340551 1 1.143723152966e+03 -5.625265008860e+03 1.867777095802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT15195.500S Tue Nov 5 15:56:14 2024 -19.16906 -19.13587 -19.13488 -19.13477 -19.13339 -19.13304 -19.13117 -19.12911 -19.12810 -19.12681 -19.12572 -19.12569 -19.12537 -19.12484 -19.11442 -1.07488 -1.03666 -1.03179 -1.02780 -1.02437 -1.02264 -1.02133 -1.01920 -1.01415 -1.01247 -1.00792 -1.00642 -1.00108 -1.00074 -0.99474 -0.57007 -0.56070 -0.55550 -0.54854 -0.54715 -0.54248 -0.54070 -0.54008 -0.53790 -0.53599 -0.53518 -0.53369 -0.53323 -0.53110 -0.52840 -0.52654 -0.44410 -0.44330 -0.43361 -0.43087 -0.42637 -0.42253 -0.41699 -0.40928 -0.40608 -0.39994 -0.39549 -0.39088 -0.38403 -0.38239 -0.37403 -0.33679 -0.33604 -0.33384 -0.33284 -0.33150 -0.33099 -0.32964 -0.32866 -0.32768 -0.32738 -0.32635 -0.32536 -0.32434 -0.31674 -0.00561 0.01919 0.02628 0.04109 0.05015 0.05677 0.06628 0.06895 0.07501 0.08433 0.09525 0.09735 0.10437 0.10732 0.11458 0.11549 0.11993 0.12851 0.13337 0.13508 0.13719 0.14551 0.14832 0.15204 0.15736 0.15803 0.16450 0.16701 0.17483 0.17610 0.17920 0.18473 0.18767 0.19024 0.19610 0.19844 0.20014 0.20601 0.21112 0.21711 0.22070 0.22199 0.23001 0.23227 0.23360 0.23709 0.24068 0.24239 0.24586 0.25592 0.25910 0.26397 0.26443 0.26799 0.27011 0.27278 0.27376 0.27769 0.28175 0.28468 0.28774 0.29036 0.29455 0.29471 0.30068 0.30120 0.30632 0.31109 0.31452 0.31864 0.32329 0.33779 0.34880 0.35010 0.35581 0.36880 0.37590 0.38514 0.40204 0.41945 0.42547 0.44329 0.45152 0.45816 0.46084 0.46681 0.47118 0.48111 0.50213 0.50508 0.50988 0.51176 0.53009 0.53197 0.53568 0.54010 0.54881 0.55684 0.56094 0.57923 0.58111 0.58240 0.58349 0.59788 0.60384 0.60788 0.61567 0.62290 0.62491 0.63226 0.63615 0.64273 0.65135 0.65766 0.66340 0.67586 0.68532 0.68942 0.70053 0.71038 0.71945 0.73991 0.92884 0.94650 0.95805 0.95934 0.96997 0.97693 0.98818 0.99044 0.99728 1.00069 1.00376 1.00785 1.01034 1.01366 1.02350 1.03219 1.03638 1.04263 1.05045 1.05614 1.05832 1.06538 1.06750 1.07623 1.08236 1.08612 1.09214 1.09611 1.10105 1.10385 1.10769 1.11536 1.11661 1.12025 1.12906 1.13326 1.13971 1.15041 1.15778 1.16212 1.16676 1.17035 1.17696 1.19146 1.21204 1.22480 1.23334 1.24281 1.24849 1.26430 1.27090 1.27779 1.28590 1.29526 1.30399 1.30795 1.31572 1.33142 1.33417 1.33768 1.34729 1.34879 1.35555 1.35830 1.36751 1.37409 1.38493 1.38989 1.39675 1.40392 1.41088 1.41388 1.41947 1.42647 1.43855 1.44622 1.45749 1.46563 1.47439 1.48805 1.49963 1.50063 1.51964 1.53034 1.53778 1.54330 1.55716 1.56668 1.56773 1.57611 1.59347 1.60084 1.60673 1.61473 1.62291 1.62433 1.63474 1.64041 1.64655 1.65366 1.66842 1.67463 1.68578 1.69161 1.70967 1.72001 1.72514 1.73813 1.74294 1.75192 1.76553 1.76845 1.78153 1.78842 1.79044 1.81348 1.82746 1.84554 1.85536 1.87504 1.89520 2.01710 2.01987 2.03237 2.03506 2.04038 2.04283 2.05098 2.05426 2.06141 2.22219 2.23996 2.24086 2.25287 2.26608 2.28021 2.28447 2.28933 2.31708 2.33426 2.33831 2.34708 2.35497 2.36745 2.37715 2.38286 2.40957 2.42894 2.44593 2.46137 2.47011 2.49750 2.53312 2.56328 2.56405 2.57591 2.58534 2.59329 2.59774 2.60629 2.61776 2.64923 2.68438 2.70349 2.71739 2.71860 2.72528 2.73692 2.73950 2.74410 2.74988 2.76243 2.77307 2.78175 2.80080 2.81974 2.84542 2.84897 2.85456 2.86770 2.88915 2.91464 2.93533 2.95827 3.07255 3.07736 3.08778 3.09063 3.09069 3.09517 3.09925 3.10147 3.10427 3.11144 3.11761 3.11929 3.12568 3.13565 3.13831 3.13978 3.14337 3.14768 3.14961 3.15181 3.16910 3.17288 3.17530 3.17817 3.17985 3.19234 3.19744 3.22022 3.27469 3.28944 3.29161 3.29564 3.30211 3.30817 3.31392 3.31616 3.32266 3.32689 3.33265 3.33474 3.33949 3.34486 3.34954 3.37634 3.50198 3.67401 3.68462 3.69393 3.69969 3.70816 3.71275 3.71956 3.72258 3.73734 3.73890 3.74709 3.75929 3.77052 3.80184 3.89307 3.89534 3.90183 3.90615 3.91186 3.91854 3.92291 3.93063 3.93199 3.93824 3.94265 3.94570 3.94803 3.96614 3.98525 3.99918 4.98875 4.99294 4.99568 5.00230 5.01228 5.02741 5.03255 5.04250 5.05686 5.06094 5.07448 5.11272 5.13815 5.14714 5.24753 5.38635 5.39010 5.39906 5.40449 5.42010 5.42477 5.44364 5.46546 5.46925 5.47606 5.48683 5.48954 5.51402 5.53660 5.64605 5.65030 5.65673 5.65932 5.66173 5.66612 5.67387 5.67674 5.68355 5.68959 5.72158 5.73485 5.74220 5.74758 5.75969 5.76095 49.88034 49.88632 49.88947 49.89214 49.89717 49.91074 49.91470 49.92085 49.92519 49.93741 49.93955 49.94386 49.96109 49.97355 49.99485 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 46 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 H -0.806778 0.355889 0.339430 -0.743277 0.412317 -0.751470 0.420850 0.346170 0.337352 -0.746225 0.390272 -0.769864 0.436613 -0.708591 0.408186 0.340789 -0.680649 0.471376 0.499187 -0.746774 0.386877 0.404832 -0.783637 0.450958 0.480415 -0.731701 0.408586 0.314740 -0.718067 0.346627 0.386772 -0.869509 0.461426 0.439736 -0.804101 0.395568 0.401910 -0.721856 0.409962 0.313684 -0.770193 0.405215 0.427144 0.424119 0.411056 0.324632 1.00000 5.0644 1.0404 7.4328 9.0541 -52.3334 -79.9320 -90.4712 -0.8225 -7.4206 -4.4426 21.9121 -5.6865 -16.2256 -0.8225 -7.4206 -4.4426 117.8229 -42.7673 95.4516 -10.1934 -9.6493 12.2569 44.0571 38.2073 41.2532 -46.8047 -2429.4395 -2169.8625 -1249.8102 -364.5392 -2.6060 99.9467 -56.3831 -69.8410 -1.0468 -810.3865 -729.2420 -590.6384 -50.7465 -42.7073 20.6015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF21 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6734055 RMSD=7.718e-09 Dipole=-1.956977,0.9961921,2.8047835 Quadrupole=-6.579175,15.8514984,-9.2723234,-5.9351767,5.4166041,1.1353731 PG=C01 [X(H31O15)] 0 -0.6945256753 0.3515863826 1.3011745252 0 -1.5377656069 3.3833727222 2.7420085913 0 -3.7239197018 -0.9857205085 0.681325253 0 3.2002423539 -0.7500250824 0.0744797265 0 2.6133877119 -0.925817785 0.847374778 0 1.8093994319 2.8093931292 2.2688324671 0 0.8391531622 2.9419080726 2.2227387384 0 4.0762004915 -1.0659354768 0.3298229563 0 2.1691183791 3.6631024155 2.5388790693 0 -0.9604701081 2.9940720073 2.0740325755 0 -1.2903563161 3.3018043188 1.2015432531 0 -3.0044492101 -0.5940227916 0.170807982 0 -3.3680385626 0.2349832573 -0.2286582234 0 1.3853921851 -1.1873413007 2.0761761585 0 0.6165600506 -0.6030308733 1.8668355609 0 0.059780277 -4.7382209507 -1.1554454954 0 0.1039832253 -0.5225307777 -2.6774216744 0 -0.7129884484 -1.0743116272 -2.3715004606 0 0.1581078363 0.2957877896 -2.0603617468 0 1.9786462888 -2.1155685523 -1.9882742032 0 1.4108131336 -2.7961673574 -1.5635319782 0 2.4616923944 -1.675993888 -1.2520691614 0 0.0885803567 -3.8168042596 -0.8691651844 0 0.1761964886 -3.8390528975 0.1155457895 0 0.9138139309 -1.1171304185 -2.4443143312 0 0.3961581892 -3.74152115 1.8293978414 0 0.7439715839 -2.8338864563 1.9831481372 0 -0.4557613423 -3.7651547084 2.282768584 0 -1.6720386017 3.3905869689 -0.5580195653 0 -1.5811370291 4.2246876132 -1.0354453129 0 -0.938545317 2.8113151665 -0.8671144918 0 0.1968311401 1.4423427102 -1.0403265787 0 1.13334252 1.6977138901 -0.8380931931 0 -0.1136745604 1.0050784776 -0.2086471013 0 2.726575443 1.9962121795 -0.2295002394 0 2.99947999 1.0633019494 -0.1105430903 0 2.4591982388 2.298724341 0.6658003205 0 -3.863436369 1.738150699 -0.9319969851 0 -3.1150319447 2.3695207151 -0.8514197442 0 -3.9932546267 1.6207663502 -1.8813138124 0 -1.7859507781 -2.0245358795 -1.8489111872 0 -1.2289613052 -2.7247564247 -1.4428072355 0 -1.5575149791 -0.0245513755 1.0178489672 0 -2.2513163516 -1.5778577702 -1.1067264365 0 -0.8873288373 1.2119135455 1.7288395797 0 1.6768914071 -0.9370533084 2.9620874792 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6945,.3516,1.3012;-1.5378,3.3834,2.742;-3.7239,-.9857,.6813;3.2002,-.75,.0745;2.6134,-.9258,.8474;1.8094,2.8094,2.2688;.8392,2.9419,2.2227;4.0762,-1.0659,.3298;2.1691,3.6631,2.5389;-.9605,2.9941,2.074;-1.2904,3.3018,1.2015;-3.0044,-.594,.1708;-3.368,.235,-.2287;1.3854,-1.1873,2.0762;.6166,-.603,1.8668;.0598,-4.7382,-1.1554;.104,-.5225,-2.6774;-.713,-1.0743,-2.3715;.1581,.2958,-2.0604;1.9786,-2.1156,-1.9883;1.4108,-2.7962,-1.5635;2.4617,-1.676,-1.2521;.0886,-3.8168,-.8692;.1762,-3.8391,.1155;.9138,-1.1171,-2.4443;.3962,-3.7415,1.8294;.744,-2.8339,1.9831;-.4558,-3.7652,2.2828;-1.672,3.3906,-.558;-1.5811,4.2247,-1.0354;-.9385,2.8113,-.8671;.1968,1.4423,-1.0403;1.1333,1.6977,-.8381;-.1137,1.0051,-.2086;2.7266,1.9962,-.2295;2.9995,1.0633,-.1105;2.4592,2.2987,.6658;-3.8634,1.7382,-.932;-3.115,2.3695,-.8514;-3.9933,1.6208,-1.8813;-1.786,-2.0245,-1.8489;-1.229,-2.7248,-1.4428;-1.5575,-.0246,1.0178;-2.2513,-1.5779,-1.1067;-.8873,1.2119,1.7288;1.6769,-.9371,2.9621; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF21/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 14H2OH3O CONF21 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1466.1229298880 46 46 46 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) -0.0485774484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.461038 0.000000 3.368951 5.302326 0.000000 4.229367 6.830037 6.954699 0.000000 3.574911 6.276212 6.339765 0.986239 0.000000 3.639618 3.428828 6.894976 4.406709 4.076609 0.000000 3.148209 2.472706 6.214809 4.880587 4.472006 0.980338 0.000000 5.070771 7.558545 7.808448 0.965558 1.557984 4.890431 5.488571 0.000000 4.549561 3.722969 7.732397 5.158699 4.910881 0.964957 1.545598 5.557040 0.000000 2.766002 0.964892 5.041333 5.943736 5.444510 2.782846 1.806510 6.700297 3.233884 0.000000 3.011433 1.562337 4.957391 6.152485 5.765192 3.315126 2.388970 6.974022 3.726522 0.982223 0.000000 2.740009 4.958015 0.965242 6.207400 5.668150 6.257642 5.611284 7.098140 7.106101 4.546926 4.379269 0.000000 3.082476 4.699693 1.563598 6.648643 6.187307 6.298485 5.571109 7.577664 7.076113 4.325661 3.970848 0.989455 0.000000 2.700923 5.466225 5.300125 2.737100 1.756793 4.023777 4.167800 3.210131 4.935091 4.794506 5.298777 4.822153 5.470866 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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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7401,.0115,1.3044;4.0751,-.4911,2.0815;.3234,3.2557,2.1115;-1.6951,-2.7233,-.8118;-1.5533,-2.4665,.1298;2.4257,-3.1551,.6889;2.8424,-2.3028,.9359;-2.2207,-3.5329,-.7893;3.1581,-3.7747,.5856;3.4237,-.6533,1.3884;3.673,-.0841,.6277;.3854,2.7284,1.3054;1.2101,3.023,.8448;-1.2198,-1.7997,1.7205;-.4684,-1.1642,1.6323;-4.6604,1.459,.1866;-.9697,1.0701,-2.327;-1.1846,1.8011,-1.6306;-.1197,.5934,-2.005;-2.9307,-.5122,-1.9055;-3.3242,-.0209,-1.1506;-2.5491,-1.3324,-1.5182;-3.7595,1.1123,.1905;-3.6481,.6501,1.0575;-1.7396,.391,-2.2282;-3.3474,-.2451,2.5078;-2.5796,-.8204,2.289;-3.0328,.3396,3.2085;3.5895,.9311,-.8596;4.2658,.8507,-1.5437;2.7698,.5308,-1.2297;1.1078,-.1029,-1.4009;1.0903,-1.0743,-1.5987;.9286,-.0564,-.4287;.9758,-2.8009,-1.6598;.0364,-2.8805,-1.395;1.4868,-2.9849,-.8416;2.6581,3.403,-.026;3.0314,2.5624,-.3712;2.4347,3.9203,-.8098;-1.6588,2.7644,-.5468;-2.4215,2.2659,-.1791;.6086,.9767,1.4365;-.9762,2.7847,.1607;1.6752,-.18,1.5264;-.9321,-2.4659,2.3576; 0.3096617 0.2451444 0.1957092 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= 864 RedAO= T EigKep= 5.05D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 929 929 929 929 929 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68549903115 -1147.71307010318 -0.027571072034 -1147.71317024191 -0.000100138729 -1147.71318944735 -0.000019205441 -1147.71319891561 -0.000009468260 -1147.71319899256 -0.000000076946 -1147.71319902655 -0.000000033988 -1147.71319902676 -0.000000000213 -1147.71319902687 -0.000000000112 -1147.71319903 9 1.143624848362e+03 -5.625507436084e+03 1.868078034111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4497.900S Tue Nov 5 16:05:41 2024 -19.16871 -19.13566 -19.13471 -19.13459 -19.13310 -19.13281 -19.13092 -19.12883 -19.12795 -19.12670 -19.12559 -19.12551 -19.12538 -19.12483 -19.11437 -1.07395 -1.03590 -1.03102 -1.02700 -1.02359 -1.02184 -1.02050 -1.01833 -1.01324 -1.01157 -1.00701 -1.00550 -1.00019 -0.99987 -0.99373 -0.56916 -0.55976 -0.55460 -0.54763 -0.54626 -0.54157 -0.53975 -0.53921 -0.53701 -0.53511 -0.53423 -0.53278 -0.53228 -0.53019 -0.52748 -0.52554 -0.44414 -0.44330 -0.43370 -0.43093 -0.42641 -0.42272 -0.41713 -0.40941 -0.40634 -0.40007 -0.39557 -0.39099 -0.38415 -0.38260 -0.37418 -0.33692 -0.33624 -0.33413 -0.33308 -0.33175 -0.33118 -0.32987 -0.32892 -0.32798 -0.32756 -0.32656 -0.32564 -0.32458 -0.31699 -0.00664 0.01789 0.02470 0.03951 0.04841 0.05500 0.06450 0.06753 0.07348 0.08280 0.09385 0.09569 0.10305 0.10606 0.11342 0.11423 0.11883 0.12700 0.13149 0.13384 0.13560 0.14391 0.14633 0.15050 0.15524 0.15589 0.16229 0.16494 0.17275 0.17395 0.17726 0.18170 0.18511 0.18690 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1.57907 1.58404 1.58645 1.59480 1.59952 1.60389 1.60816 1.61684 1.62170 1.63053 1.64531 1.64869 1.65858 1.66940 1.68080 1.68843 1.69771 1.72105 1.72952 1.74297 1.76939 1.77296 1.78787 1.79869 1.80804 1.82796 1.83403 1.83692 1.84630 1.85694 1.87241 1.87757 1.88299 1.92740 1.95103 1.96301 1.98059 1.99063 2.00309 2.02208 2.04152 2.06850 2.09285 2.10155 2.13731 2.14453 2.17613 2.18086 2.21066 2.21531 2.23045 2.23732 2.24239 2.25376 2.25977 2.26693 2.27757 2.28707 2.30497 2.31473 2.33427 2.34665 2.37045 2.41134 2.41858 2.48332 2.72212 2.72444 2.73665 2.74450 2.74974 2.76034 2.77604 2.78530 2.78779 2.79136 2.80013 2.80655 2.80932 2.81877 2.82554 2.84007 2.85397 2.86258 2.87179 2.88519 2.91490 2.92674 2.93602 2.94636 2.96670 2.97524 2.98624 3.03582 3.04232 3.04828 3.06918 3.09559 3.11072 3.12349 3.13538 3.14125 3.16065 3.16651 3.18369 3.19217 3.20014 3.21706 3.22901 3.23558 3.25391 3.25748 3.26797 3.27895 3.28170 3.29678 3.30531 3.30612 3.31424 3.31850 3.32326 3.33060 3.33817 3.34006 3.34553 3.35661 3.37016 3.37429 3.37894 3.38407 3.38768 3.39470 3.40069 3.41014 3.41211 3.42006 3.42396 3.43058 3.43473 3.43643 3.44803 3.45535 3.45975 3.46315 3.46774 3.47881 3.48827 3.49570 3.50202 3.50699 3.51317 3.52300 3.52831 3.53758 3.54054 3.54270 3.54657 3.55296 3.55989 3.57350 3.57422 3.58872 3.59316 3.59690 3.61104 3.62214 3.62602 3.64079 3.64425 3.66208 3.67446 3.75784 3.77386 3.79987 3.80662 3.81979 3.82472 3.83671 3.86431 3.87131 3.88519 3.88879 3.93069 3.96523 3.99094 4.00084 4.00725 4.01162 4.01719 4.02196 4.03098 4.03601 4.03870 4.05258 4.05657 4.06635 4.07172 4.08787 4.10360 4.13878 4.14863 4.15562 4.16383 4.16796 4.18391 4.19045 4.19780 4.20530 4.21992 4.22300 4.24537 4.25446 4.26430 4.26728 4.27489 4.29450 4.31456 4.32368 4.33595 4.33840 4.34696 4.35443 4.35661 4.35939 4.37199 4.37574 4.39093 4.39874 4.41559 4.42853 4.44978 4.45253 4.45796 4.47727 4.63178 4.63589 4.64025 4.64192 4.64439 4.65140 4.65454 4.65931 4.67403 4.69452 4.73058 4.74385 4.75917 4.77266 4.78811 4.82035 4.83629 4.84144 4.85027 4.85228 4.85470 4.87056 4.87423 4.88100 4.89251 4.90368 4.91032 4.92063 4.92669 4.93843 4.99105 5.03131 5.05268 5.05904 5.06991 5.08194 5.08246 5.10865 5.13363 5.14127 5.14265 5.15223 5.15327 5.17182 5.17956 5.18642 5.19844 5.20570 5.20773 5.21214 5.23301 5.24763 5.25248 5.26327 5.26831 5.27176 5.28107 5.28150 5.28382 5.28775 5.29199 5.29774 5.30181 5.31461 5.32449 5.33258 5.33386 5.34332 5.35258 5.35631 5.36329 5.36653 5.37086 5.38368 5.38768 5.39445 5.40160 5.40509 5.40677 5.41012 5.41366 5.41901 5.42476 5.42628 5.44194 5.44636 5.44902 5.45292 5.46048 5.46310 5.46647 5.47376 5.47904 5.48443 5.49539 5.50378 5.54279 5.55431 5.55735 5.55895 5.56786 5.56969 5.57057 5.57575 5.57833 5.58196 5.58544 5.58766 5.58952 5.59053 5.59424 5.60055 5.60416 5.60975 5.61876 5.62032 5.62599 5.63222 5.63896 5.64257 5.66263 5.67204 5.67786 5.68440 5.70687 5.71248 5.71530 5.72924 5.73406 5.74181 5.76085 5.76883 5.77407 5.78566 5.79084 5.79363 5.80837 5.82196 5.84668 5.86735 5.86924 5.89143 5.93596 5.94064 5.94940 5.96962 5.97591 5.98858 6.01085 6.06309 6.75817 6.76346 6.92867 6.94030 6.94166 6.95636 6.96420 6.96692 6.96905 6.97753 6.98460 6.99427 6.99699 6.99988 7.00387 7.00948 7.01253 7.02006 7.02155 7.02887 7.03565 7.04881 7.05952 7.08976 7.09484 7.10435 7.11513 7.13125 7.13975 7.16144 7.20424 14.37278 14.37511 14.38109 14.38541 14.38726 14.39048 14.39321 14.39586 14.39861 14.40031 14.40216 14.40388 14.40561 14.40802 14.40954 14.41534 14.41845 14.42169 14.42325 14.42506 14.42620 14.43092 14.43621 14.43722 14.44479 14.45089 14.45230 14.45535 14.45905 14.46162 14.46389 14.46809 14.47012 14.47296 14.48190 14.48630 14.48883 14.49616 14.50195 14.50668 14.51168 14.51811 14.53519 14.55162 14.58443 14.66434 14.66523 14.66689 14.67103 14.67210 14.67847 14.68295 14.69056 14.69396 14.70403 14.70763 14.71404 14.73078 14.74959 14.86643 14.87416 15.04523 15.04541 15.04865 15.05173 15.05246 15.05503 15.05620 15.06191 15.06293 15.06470 15.06836 15.07036 15.07541 15.08591 49.99755 50.01022 50.01313 50.01710 50.02359 50.03464 50.04286 50.05429 50.05769 50.06381 50.06803 50.08440 50.09257 50.11098 50.15149 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 46 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 H -0.898480 0.304422 0.300447 -0.796027 0.499647 -0.783626 0.470339 0.307111 0.308716 -0.726823 0.426955 -0.807658 0.508315 -0.794463 0.498073 0.305162 -0.885336 0.598918 0.633583 -0.926355 0.461338 0.475210 -0.804932 0.516323 0.606507 -0.802497 0.493910 0.293775 -0.748187 0.301043 0.464454 -1.073497 0.491379 0.608391 -0.914705 0.444395 0.459977 -0.776692 0.470632 0.293443 -0.962439 0.486634 0.457560 0.496340 0.423353 0.295364 1.00000 4.8287 1.1099 7.0586 8.6239 -51.7885 -79.0210 -89.1307 -0.5952 -6.9002 -4.2927 21.5249 -5.7076 -15.8173 -0.5952 -6.9002 -4.2927 112.7771 -40.1229 90.4324 -10.2128 -8.2295 11.9898 41.8909 37.0328 39.7871 -44.7748 -2414.9112 -2153.4359 -1237.4466 -352.9068 -2.7086 99.5995 -54.3944 -65.4434 0.8682 -805.9443 -719.3496 -583.4187 -48.7199 -38.9827 19.6357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF21 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.713199 RMSD=3.402e-09 Dipole=-1.9035251,0.9422957,2.6458608 Quadrupole=-6.3460974,15.3682758,-9.0221784,-6.0114619,5.1260478,1.2486359 PG=C01 [X(H31O15)] 0 -0.6945256753 0.3515863826 1.3011745252 0 -1.5377656069 3.3833727222 2.7420085913 0 -3.7239197018 -0.9857205085 0.681325253 0 3.2002423539 -0.7500250824 0.0744797265 0 2.6133877119 -0.925817785 0.847374778 0 1.8093994319 2.8093931292 2.2688324671 0 0.8391531622 2.9419080726 2.2227387384 0 4.0762004915 -1.0659354768 0.3298229563 0 2.1691183791 3.6631024155 2.5388790693 0 -0.9604701081 2.9940720073 2.0740325755 0 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-0.2086471013 0 2.726575443 1.9962121795 -0.2295002394 0 2.99947999 1.0633019494 -0.1105430903 0 2.4591982388 2.298724341 0.6658003205 0 -3.863436369 1.738150699 -0.9319969851 0 -3.1150319447 2.3695207151 -0.8514197442 0 -3.9932546267 1.6207663502 -1.8813138124 0 -1.7859507781 -2.0245358795 -1.8489111872 0 -1.2289613052 -2.7247564247 -1.4428072355 0 -1.5575149791 -0.0245513755 1.0178489672 0 -2.2513163516 -1.5778577702 -1.1067264365 0 -0.8873288373 1.2119135455 1.7288395797 0 1.6768914071 -0.9370533084 2.9620874792