Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF241 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7099,-3.372,-.7938;-2.315,2.4901,1.9096;.381,1.6276,-1.5455;.5595,-.6147,2.9148;1.0943,.2193,2.8061;.4023,3.7582,2.6498;-.3875,3.462,2.1416;1.033,-1.1603,3.5502;.1042,3.7881,3.5636;-1.7491,2.8959,1.2459;-1.4331,2.1504,.6909;1.1676,1.8693,-2.0787;1.3426,1.0621,-2.5968;-.8316,.9445,-.441;-.2972,.1846,-.1219;-1.5848,.528,-.9233;.6314,-1.2954,.3004;1.5445,-1.2594,-.0645;.6985,-1.1719,1.2719;2.9925,1.537,-.1281;2.3358,1.7398,-.8409;3.7349,2.1297,-.2812;-3.0408,-2.26,.3367;-3.8823,-2.6399,.6072;-2.7165,-1.7467,1.1107;-2.1928,-.6298,2.3536;-2.2251,.1633,1.8097;-1.2546,-.6914,2.6152;-2.8233,-.3856,-1.732;-3.0251,-1.0195,-1.0169;-2.223,-.8847,-2.3152;3.0623,-1.1337,-.9307;2.6408,-1.0441,-1.8057;3.2172,-.2111,-.6524;1.5656,-.6664,-3.2661;1.8994,-.7902,-4.1597;.7064,-1.1441,-3.2309;-.8353,-1.9256,-3.0457;-.7831,-2.5347,-2.2641;-1.0749,-2.481,-3.7945;2.0006,1.5574,2.5112;2.3285,1.5455,1.5925;-1.593,-3.19,-.4267;1.4316,2.3571,2.568;-.1477,-2.7103,-.3327; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372104/Gau-57481.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372104/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF241/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF241 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 44 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.6936 0.9735 0.9831 0.962 0.9805 1.7768 0.9967 0.9621 1.7404 1.8403 1.6428 0.9848 0.9617 1.7405 1.7253 0.9816 1.7599 0.975 1.7069 1.8669 0.9823 0.9865 1.7975 1.7386 0.984 0.9817 1.7348 1.7522 0.9902 0.9622 1.8389 1.8443 0.962 0.9837 1.8362 1.8825 1.7511 0.9623 0.9759 0.9766 0.9744 1.8822 0.9754 0.976 1.8524 0.9619 0.9838 1.7384 0.9923 0.9626 0.9755 0.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 43 5 5 5 8 8 19 7 7 9 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 44 44 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 101.2836 95.6853 102.4736 106.4098 97.0152 123.0979 113.7347 124.684 84.9326 104.542 101.9987 104.6597 104.1486 105.0171 106.7767 103.2315 97.8183 101.5183 111.6905 97.3584 112.2993 120.4677 110.0449 104.3379 111.2295 99.4499 110.717 107.4017 108.1329 119.6384 105.7253 94.0376 115.5882 116.4797 115.0502 108.324 105.8539 118.783 126.2768 102.9813 108.8646 91.6151 96.5685 115.9478 103.6384 98.4947 96.2431 103.4786 94.3389 93.6867 103.7434 163.8532 88.5974 119.5852 109.4155 120.3172 112.3185 105.885 116.5262 94.16 115.9436 108.2548 113.4015 105.768 110.1572 109.4462 105.0037 160.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 1 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 1 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 45 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 45 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 17 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 23 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 23 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5299 178.3689 185.0391 168.2961 186.1008 173.2515 174.0638 165.7732 172.8602 174.4888 178.8021 179.2289 174.1864 175.2533 175.5224 171.8458 181.2208 179.1508 173.0346 192.2796 184.2932 180.5997 183.937 177.7326 180.0063 179.794 185.6229 181.2704 177.6644 173.8684 188.5526 168.5355 167.0973 168.501 181.1571 178.5849 179.0758 180.6477 190.6369 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 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 44 44 7 7 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 16 16 30 30 30 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 36 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 10 10 41 41 41 41 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 38 38 38 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 2 11 5 42 5 42 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 37 39 40 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 40 48.8554 -71.5613 161.5316 -52.5031 -172.9198 60.1731 20.9468 138.9078 -97.1131 -82.3404 35.6205 159.5996 -70.3276 28.16 -63.9093 49.2298 -179.1507 -175.8937 -62.7547 68.8648 58.8324 171.9714 -56.4091 120.5918 19.1593 -88.9016 169.6659 26.2261 -75.2065 113.0667 -132.479 -3.4722 110.9821 -90.2484 24.2059 -18.8389 -129.4025 89.6785 -20.8851 -44.533 73.3479 64.0962 -178.023 -172.6471 -59.868 63.1507 -60.7885 51.9905 175.0092 179.6882 54.221 -53.0849 77.5859 -47.8813 -155.1872 -150.8134 91.127 -19.08 104.5175 -13.5421 -123.7492 -89.6914 146.0119 22.5115 9.2562 -115.0405 121.4591 6.7812 120.7051 -112.2263 -115.1683 -1.2445 125.8242 121.1314 -124.9447 2.1239 150.9541 46.7219 -80.9326 174.8351 48.4243 -55.8079 -57.0842 46.7991 -165.5756 -61.6924 61.7485 165.6317 -48.287 -158.0851 70.3644 74.3643 -43.8994 -161.9085 79.8277 -29.8664 -148.1301 -117.2376 135.3515 6.3814 -101.0295 101.1865 -6.2244 142.4022 -120.7268 24.5634 121.4344 -84.3736 12.4974 -175.7886 -48.2796 56.027 -25.0817 85.337 -166.2032 -123.6628 -13.2441 95.2157 77.3926 -159.563 -31.641 -15.9787 107.0657 -125.0122 -29.9957 65.3869 0.5772 -102.9034 139.5418 95.6886 -7.7921 -125.3469 -129.9813 126.538 8.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1457.6557783446 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.20D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00070 0.00125 0.00213 0.00240 0.00272 0.00319 0.00345 0.00378 0.00384 0.00482 0.00580 0.00609 0.00647 0.00697 0.00718 0.00820 0.00859 0.00901 0.00939 0.01020 0.01133 0.01191 0.01409 0.01583 0.01605 0.01804 0.01908 0.01924 0.02121 0.02312 0.02365 0.02495 0.02661 0.02804 0.02819 0.03016 0.03146 0.03300 0.03327 0.03368 0.03600 0.03689 0.03795 0.03993 0.04034 0.04139 0.04164 0.04267 0.04460 0.04483 0.04620 0.04679 0.04840 0.04908 0.04953 0.04986 0.05046 0.05136 0.05214 0.05277 0.05322 0.05499 0.05576 0.05637 0.05762 0.05823 0.05912 0.05966 0.06025 0.06058 0.06151 0.06292 0.06389 0.06518 0.06580 0.06789 0.06845 0.06874 0.07018 0.07100 0.07169 0.07523 0.07601 0.07772 0.08055 0.08175 0.08436 0.08480 0.08738 0.08812 0.09105 0.09340 0.10123 0.10675 0.10978 0.11845 0.12718 0.13572 0.38214 0.39390 0.41866 0.42894 0.44229 0.44702 0.45072 0.45409 0.46334 0.47879 0.48197 0.48972 0.49494 0.49674 0.49933 0.50305 0.50589 0.50924 0.51110 0.51641 0.52112 0.52489 0.54900 0.54988 0.55014 0.55058 0.55224 0.56031 0.57365 0.58970 -7.55095348e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 3.29224 1.84705 1.85919 1.82408 1.85280 3.43767 1.87451 1.82289 3.36985 3.52731 3.23318 1.86227 1.82377 3.38416 3.32114 1.85332 3.36586 1.84961 3.30865 3.49749 1.86680 1.86182 3.31560 3.36660 1.85853 1.85397 3.31432 3.38157 1.87010 1.82421 3.50713 3.45342 1.82323 1.86187 3.52037 3.52249 3.39622 1.84303 1.84746 1.84806 1.84740 3.53646 1.84998 1.84811 3.46982 1.82361 1.86134 3.36549 1.87178 1.82434 1.85123 1.85672 1.83608 1.65586 1.79949 1.86241 1.69056 1.98219 2.09631 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0.00027 -0.00083 -0.00090 -0.00034 -0.00009 -0.00052 -0.00034 -0.00009 -0.00052 -0.00005 0.00021 -0.00023 -0.00002 0.00005 0.00004 0.00011 0.00006 0.00012 0.00037 0.00022 0.00023 0.00008 0.00031 0.00016 0.00012 -0.00006 0.00023 0.00005 0.00023 0.00004 0.00021 0.00002 0.00014 -0.00030 -0.00006 0.00015 -0.00028 -0.00004 -0.00026 0.00001 0.00011 -0.00025 0.00002 0.00012 0.00017 0.00023 -0.00014 0.00012 0.00019 -0.00018 -0.00005 -0.00019 0.00005 0.00010 -0.00004 0.00020 -0.00017 -0.00002 0.00009 0.00009 0.00024 0.00035 -0.00005 0.00009 0.00020 -0.00041 -0.00039 -0.00010 -0.00008 -0.00010 -0.00008 0.00005 -0.00002 -0.00022 -0.00029 0.00014 0.00007 -0.00158 -0.00161 -0.00137 -0.00005 0.00034 -0.00021 0.00018 -0.00030 0.00009 0.00029 0.00034 -0.00025 -0.00020 -0.00030 -0.00025 -0.00040 -0.00045 0.00015 0.00010 -0.00014 -0.00019 0.00064 0.00116 0.00082 0.00022 0.00022 0.00031 0.00023 0.00024 0.00032 -0.00033 -0.00070 -0.00037 -0.00026 -0.00064 -0.00030 0.00162 0.00159 -0.00007 -0.00025 -0.00013 0.00001 -0.00017 -0.00004 0.00030 0.00012 0.00024 3.29228 1.84703 1.85919 1.82407 1.85276 3.43817 1.87450 1.82289 3.36999 3.52715 3.23312 1.86228 1.82377 3.38448 3.32118 1.85329 3.36615 1.84962 3.30882 3.49736 1.86681 1.86185 3.31539 3.36659 1.85854 1.85398 3.31437 3.38169 1.87005 1.82421 3.50721 3.45357 1.82323 1.86184 3.52032 3.52250 3.39642 1.84307 1.84745 1.84807 1.84740 3.53669 1.84999 1.84812 3.46988 1.82362 1.86132 3.36555 1.87177 1.82433 1.85120 1.85672 1.83608 1.65579 1.79949 1.86239 1.69053 1.98248 2.09643 2.25457 1.48144 1.83303 1.78630 1.87473 1.89806 1.83234 1.89287 1.80141 1.73115 1.79610 1.46802 1.63946 1.90272 2.33021 2.07000 1.84927 1.94342 1.79003 1.74339 1.87689 2.04057 2.04797 1.84744 1.59649 2.03279 2.06933 1.99132 1.89619 1.85493 2.18976 2.20196 1.82061 1.89158 1.45354 1.62994 1.98250 1.80022 1.64134 1.66185 1.82567 1.63955 1.64844 1.82119 2.88257 1.48679 2.09493 1.91538 2.10463 1.99526 1.85042 2.04506 1.56790 2.02384 1.95156 1.97322 1.84915 1.95109 1.82414 1.84165 2.90662 3.17201 3.05454 3.13782 3.17718 2.97423 3.10098 3.03775 2.99719 2.91085 2.99021 2.95876 3.07720 2.98795 2.99135 3.03218 3.05919 2.95896 3.15499 3.14096 3.02633 3.37612 3.22124 3.21474 3.16790 3.09135 3.08426 3.10003 3.23225 3.21789 3.08718 3.08348 3.36330 2.95769 2.94217 2.99763 3.16252 3.12838 3.09136 3.20220 3.30442 0.98617 -1.07677 2.87091 -0.85422 -2.91716 1.03052 0.20300 2.24715 -1.82185 -1.61279 0.43136 2.64554 -1.32300 0.40196 -1.23756 0.76757 -3.04167 3.03743 -1.24063 1.23332 0.73497 2.74010 -1.06914 2.45108 0.77884 -1.36747 -3.03971 0.80423 -0.86801 2.18354 -2.13668 0.01660 1.97956 -1.48225 0.48072 0.48580 -1.50750 2.44497 0.45167 -1.29601 0.75499 0.62097 2.67197 2.47024 -2.25808 0.58404 -1.77262 -0.21775 2.62437 -3.07329 0.87802 -0.98726 1.39940 -0.93248 -2.79776 -2.59656 1.60771 -0.29260 1.85294 -0.22599 -2.12630 -1.59516 2.54831 0.38580 0.16617 -1.97354 2.14713 0.06953 2.07077 -2.10627 -1.46121 0.54003 2.64618 2.02195 -2.25999 -0.15385 2.77367 0.94395 -1.82479 2.62868 1.03978 -0.78994 -0.91179 0.91098 -2.85691 -1.03414 1.00251 2.82528 -0.83321 -2.73509 1.23738 1.24897 -0.74189 -2.86328 1.42905 -0.52481 -2.51567 -2.55833 1.90486 -0.23471 -2.05470 1.25146 -0.56853 2.51851 -2.11950 0.39483 2.04001 -1.47795 0.16723 -2.83298 -0.60772 1.18814 -0.51930 1.44493 -2.97897 -2.15380 -0.18957 1.66972 1.37352 -2.78551 -0.52013 -0.26919 1.85497 -2.16284 -0.54832 1.11363 0.08511 -1.67024 2.51384 1.69036 -0.06500 -2.16410 -2.20229 2.32554 0.22644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001145 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.673411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 44 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.7422 0.9774 0.9838 0.9653 0.9805 1.8191 0.992 0.9646 1.7832 1.8666 1.7109 0.9855 0.9651 1.7908 1.7575 0.9807 1.7811 0.9788 1.7509 1.8508 0.9879 0.9852 1.7545 1.7815 0.9835 0.9811 1.7539 1.7895 0.9896 0.9653 1.8559 1.8275 0.9648 0.9853 1.8629 1.864 1.7972 0.9753 0.9776 0.978 0.9776 1.8714 0.979 0.978 1.8362 0.965 0.985 1.7809 0.9905 0.9654 0.9796 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 43 5 5 5 8 8 19 7 7 9 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 44 44 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 105.1997 94.8738 103.1032 106.7084 96.862 113.571 120.1095 129.1895 84.8866 105.0238 102.3653 107.4036 108.7605 104.9826 108.4308 103.2111 99.1807 102.9103 84.113 93.9524 109.0081 133.5279 118.5833 105.9547 111.338 102.5555 99.8825 107.5368 116.938 117.3369 105.8493 91.4702 116.4633 118.567 114.1155 108.624 106.2818 125.4773 126.1464 104.3307 108.3647 83.2824 93.393 113.6094 103.1447 94.0421 95.2208 104.6038 93.9398 94.4522 104.3505 165.1626 85.1782 120.051 109.7418 120.5802 114.3171 106.0199 117.153 89.8278 115.969 111.8209 113.0677 105.9465 111.7954 104.5305 105.5185 166.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 1 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 45 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 23 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0074 179.7763 182.0448 170.4023 177.6814 174.0575 171.7212 166.784 171.336 169.5165 176.301 171.1934 171.3938 173.7238 175.2934 169.5451 180.7791 179.9588 173.3985 193.4351 184.5715 184.1989 181.5022 177.1177 176.7229 177.6255 185.1908 184.3737 176.8831 176.6767 192.7108 169.4557 168.5753 171.7684 181.1866 179.237 177.1266 183.4806 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 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 44 44 7 7 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 16 16 30 30 30 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 10 10 41 41 41 41 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 38 38 38 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 2 11 5 42 5 42 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 37 39 40 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 56.5133 -61.6737 164.4902 -48.9336 -167.1206 59.0433 11.6287 128.728 -104.3984 -92.4101 24.6891 151.5628 -75.755 23.0826 -70.8873 43.9835 -174.2449 174.0516 -71.0777 70.6939 42.1134 156.9842 -61.2442 140.4378 44.6217 -78.3526 -174.1687 46.0758 -49.7402 125.0862 -122.4356 0.9378 113.4161 -84.9441 27.5341 27.8271 -86.3703 140.073 25.8756 -74.269 43.2556 35.5669 153.0914 141.5262 -129.3613 33.466 -101.5723 -12.4598 150.3674 -176.0716 50.3064 -56.5724 80.194 -53.428 -160.3069 -148.7813 92.1015 -16.757 106.1584 -12.9588 -121.8173 -91.3931 146.0184 22.1015 9.5151 -113.0733 123.0098 3.9934 118.6478 -120.6852 -83.7264 30.928 151.595 115.8524 -129.4931 -8.8262 158.9435 54.107 -104.5468 150.6167 59.5808 -45.2557 -52.2444 52.1965 -163.676 -59.2351 57.4319 161.8728 -47.6488 -156.6169 70.9748 71.5635 -42.5265 -164.0418 81.8681 -30.0523 -144.1423 -146.5984 109.1211 -13.4335 -117.714 71.7207 -32.5598 144.3227 -121.4129 22.6135 116.8779 -84.6722 9.5922 -162.354 -34.8863 68.0285 -29.7661 82.7753 -170.7 -123.4165 -10.875 95.6496 78.7161 -159.5575 -29.7799 -15.408 106.3184 -123.904 -31.509 63.7154 4.8808 -95.6833 144.0401 96.8496 -3.7145 -123.9911 -126.199 133.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0492570374 PCM SMD-Coulomb. 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0194,-.8309,1.6498;-2.1054,-1.8921,-2.9269;-.178,1.1979,-1.7465;-1.6435,-1.1824,2.4044;-2.3306,-.5715,2.0323;-4.3797,-1.0438,-.8331;-3.6121,-1.0792,-1.4502;-1.8656,-1.3166,3.3335;-4.4619,-1.94,-.4846;-2.2371,-1.0163,-2.543;-1.4285,-.847,-2.0144;-.2624,2.1639,-1.8916;.5622,2.5212,-1.5038;.0609,-.4879,-1.106;.2383,-.1854,-.1825;.9161,-.8415,-1.4442;.519,.2444,1.4952;.417,1.2121,1.6386;-.2223,-.2026,1.9568;-2.0229,2.6968,.129;-1.4599,2.5268,-.667;-2.5975,3.4356,-.1074;2.1297,-3.1917,.3815;2.3861,-4.1117,.5181;1.1484,-3.1631,.4651;-.6221,-2.8676,.3771;-.5286,-2.1506,-.2774;-.9817,-2.4073,1.1611;2.5045,-1.5279,-1.8681;2.4923,-2.1832,-1.1423;3.0226,-.7781,-1.5146;.3439,2.9999,1.6177;.9915,3.0852,.8886;-.5269,3.0351,1.1739;2.1012,2.9465,-.5678;2.6438,3.6949,-.8445;2.7034,2.1674,-.546;3.6703,.6719,-.5245;3.5348,.1579,.3113;4.6199,.8346,-.5849;-3.3904,.5114,1.2376;-2.9066,1.2561,.8241;2.8378,-1.7103,1.2638;-3.7601,-.009,.4907;2.1249,-.4261,1.7132; 0.3210100 0.2495456 0.2037071 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= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.06D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 523 524 MxSgAt= 45 MxSgA2= 45. 1 1.32863245e+00 -1.04840866e+00 7.58933756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000544821 -0.003221192 -0.000785941 -0.002611097 -0.000908172 0.002181888 -0.002356765 -0.000563245 0.001636842 -0.002339164 -0.000370651 0.000112616 0.000281087 -0.000201413 0.000226837 0.002334948 0.001210990 -0.001086804 -0.001655258 -0.000285246 -0.001367527 0.000954361 -0.001541075 0.002143706 -0.000754763 0.000956251 0.003812399 0.000086573 0.002614780 -0.000308413 0.001366233 -0.002929896 -0.002887067 0.000763980 0.002662619 -0.000989358 0.000635673 -0.002810973 -0.001637066 -0.000571727 0.001930980 0.001011723 0.000843259 -0.001337275 0.000280790 -0.000103544 0.000211007 0.000162543 -0.001083176 -0.000209491 -0.000884913 0.000349928 -0.000075512 0.000303819 -0.000133440 0.000191570 0.000613872 -0.000324176 -0.002060883 0.002561046 -0.000377269 0.000413169 -0.000928624 0.002369603 0.001909657 -0.000066852 0.001297419 -0.000363953 -0.002576834 -0.002526306 -0.001398498 0.000601826 0.000340329 0.000463217 0.001708585 -0.001641603 -0.002092448 0.001499724 -0.000286548 0.004036144 -0.002126588 0.003495581 -0.000073440 0.000563463 -0.001893561 0.002114921 -0.000875213 -0.000581935 -0.002196603 0.001973176 0.002063635 -0.001577122 -0.002287810 0.001752138 -0.002177634 0.000569280 -0.001472056 0.000134793 -0.003018787 0.000437571 0.002724311 0.001289240 0.002150336 0.001944980 0.002457311 0.001218026 -0.000371369 -0.002834006 -0.002052202 -0.000971117 0.000135662 -0.000467312 0.002156227 0.000446588 -0.000059936 -0.000438058 0.000242553 -0.000683861 -0.001310045 -0.002423733 0.001270049 -0.000453823 0.001713188 0.001613797 0.000010124 -0.003383708 -0.002996697 0.000916375 0.001177201 -0.000554744 0.001398877 0.000071294 0.001357792 0.001938142 0.000972069 0.004036144 0.001621731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22727538631 -1147.22727578456 -0.000000398244 -1147.22727578246 0.000000002103 -1147.22727579014 -0.000000007680 -1147.22727579029 -0.000000000151 -1147.22727579 5 1.143315433450e+03 -5.627809362807e+03 1.879208588761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108273.700S Thu Jul 18 13:13:53 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.693374 0.307128 0.397683 -0.816332 0.449629 -0.760875 0.448780 0.338687 0.312163 -0.720624 0.403880 -0.776093 0.382213 -0.839326 0.371197 0.462206 -0.868486 0.436678 0.451957 -0.771137 0.428008 0.337261 -0.758444 0.351848 0.384176 -0.633298 0.280876 0.391753 -0.771746 0.395139 0.369795 -0.742856 0.381006 0.369803 -0.761005 0.350812 0.402682 -0.763884 0.424309 0.340843 -0.796094 0.383766 0.347938 0.420111 0.351247 -0.00000 -19.12969 -19.12956 -19.12894 -19.12765 -19.12654 -19.12515 -19.12132 -19.12103 -19.11844 -19.11822 -19.11610 -19.11385 -19.11363 -19.11210 -19.11161 -1.03026 -1.02349 -1.02233 -1.01904 -1.01714 -1.01474 -1.01304 -1.00967 -1.00476 -1.00237 -1.00165 -0.99475 -0.99284 -0.99098 -0.98812 -0.54409 -0.54304 -0.53924 -0.53781 -0.53673 -0.53616 -0.53339 -0.52986 -0.52966 -0.52552 -0.52396 -0.52314 -0.52199 -0.52120 -0.51646 -0.44238 -0.43535 -0.43523 -0.42473 -0.41926 -0.41287 -0.40554 -0.40107 -0.39873 -0.39307 -0.38800 -0.38112 -0.37937 -0.37848 -0.36431 -0.33167 -0.32879 -0.32828 -0.32625 -0.32606 -0.32428 -0.32358 -0.32295 -0.32112 -0.31760 -0.31732 -0.31531 -0.31470 -0.31451 -0.31363 -0.00181 0.02421 0.03107 0.04089 0.05428 0.06337 0.06955 0.07296 0.08548 0.09045 0.09578 0.10505 0.11082 0.11335 0.11530 0.11857 0.12573 0.13015 0.13246 0.14340 0.14372 0.14770 0.15978 0.16158 0.16528 0.16640 0.16886 0.17637 0.17971 0.18244 0.18561 0.18972 0.19659 0.19911 0.20306 0.20813 0.21090 0.21363 0.21423 0.21873 0.22498 0.22858 0.23076 0.23622 0.24097 0.24385 0.24488 0.25141 0.25497 0.25870 0.26142 0.26366 0.26720 0.27021 0.27110 0.27620 0.27786 0.27978 0.28293 0.28780 0.28952 0.29036 0.29527 0.29619 0.30074 0.30294 0.30553 0.31167 0.31705 0.31898 0.33633 0.34379 0.35473 0.36734 0.37259 0.37920 0.40376 0.40904 0.41591 0.43099 0.44169 0.45269 0.46385 0.47160 0.47946 0.48307 0.49581 0.50260 0.51073 0.51864 0.53160 0.53400 0.54112 0.54594 0.55396 0.55944 0.56987 0.57484 0.58177 0.58762 0.59041 0.59946 0.60311 0.60583 0.61411 0.62426 0.62752 0.64114 0.64487 0.65384 0.65714 0.66578 0.67618 0.68276 0.68598 0.70447 0.71391 0.72291 0.74028 0.77809 0.92730 0.94916 0.95292 0.96402 0.97036 0.98503 0.98757 0.99434 0.99931 1.00459 1.00657 1.01742 1.02362 1.02734 1.03126 1.03822 1.04217 1.05137 1.05427 1.05914 1.06151 1.07311 1.07747 1.08210 1.08336 1.08723 1.09357 1.09808 1.09939 1.10445 1.10852 1.10928 1.11802 1.12121 1.12854 1.13776 1.14610 1.15136 1.15561 1.16824 1.17038 1.18836 1.20791 1.21932 1.22659 1.23804 1.25254 1.26473 1.27040 1.27525 1.29179 1.29468 1.29962 1.30166 1.30680 1.31926 1.32514 1.32892 1.33150 1.33920 1.35728 1.35729 1.36160 1.36750 1.38031 1.38558 1.39180 1.39741 1.40471 1.41459 1.41677 1.42942 1.44126 1.44230 1.46884 1.46946 1.47539 1.47960 1.49307 1.50484 1.50865 1.51038 1.52383 1.53835 1.54357 1.54693 1.57255 1.57887 1.58224 1.58666 1.59638 1.59928 1.60825 1.63087 1.63761 1.64491 1.64635 1.65349 1.66872 1.67009 1.68123 1.68894 1.69970 1.70699 1.72104 1.73556 1.74035 1.74980 1.75074 1.76082 1.78202 1.78690 1.79547 1.80639 1.81610 1.82664 1.84274 1.84856 1.85750 1.89109 2.03370 2.03705 2.04141 2.04773 2.05293 2.06039 2.06354 2.17154 2.19846 2.20000 2.23623 2.27145 2.27564 2.29423 2.31904 2.32847 2.34077 2.34410 2.34813 2.36273 2.36787 2.37717 2.40126 2.42314 2.42969 2.44313 2.45649 2.47132 2.48039 2.50508 2.53722 2.56689 2.56860 2.57231 2.58492 2.58919 2.61111 2.66973 2.69629 2.69882 2.70515 2.71726 2.72372 2.72673 2.73441 2.73891 2.74380 2.75529 2.76166 2.77512 2.78645 2.79651 2.80644 2.82883 2.83713 2.84931 2.86918 2.89263 2.91544 2.94964 3.07004 3.07541 3.08656 3.09086 3.09155 3.09531 3.09807 3.10387 3.10685 3.11008 3.11351 3.11472 3.11863 3.12545 3.13304 3.13753 3.14322 3.14490 3.15275 3.15765 3.16078 3.16496 3.17157 3.17384 3.18047 3.18260 3.19102 3.20268 3.21321 3.22793 3.29156 3.30615 3.30935 3.31519 3.31526 3.32438 3.32769 3.33043 3.34651 3.35045 3.36350 3.37209 3.37809 3.38049 3.39133 3.69061 3.69127 3.69720 3.71188 3.71969 3.72649 3.72811 3.73270 3.73920 3.74354 3.75215 3.77017 3.77606 3.79727 3.86366 3.90306 3.90620 3.91834 3.92057 3.92606 3.93133 3.93606 3.93846 3.94160 3.94876 3.95590 3.97449 3.99317 4.00230 4.01430 5.00520 5.00962 5.01452 5.01860 5.02336 5.03826 5.04879 5.05414 5.06592 5.06866 5.07756 5.08179 5.08877 5.15049 5.21762 5.37647 5.37828 5.39488 5.41356 5.42553 5.43193 5.44516 5.45476 5.46519 5.47190 5.48957 5.49851 5.51786 5.54280 5.59460 5.65023 5.66890 5.67107 5.67265 5.67392 5.67961 5.68139 5.69911 5.71643 5.73691 5.75598 5.76614 5.78118 5.79336 5.81300 49.88039 49.88910 49.90152 49.90590 49.91133 49.91574 49.91900 49.92456 49.93174 49.94041 49.95285 49.96054 49.96669 49.97001 50.00577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.731898 0.315272 0.384363 -0.801903 0.427024 -0.739109 0.428950 0.351076 0.307968 -0.724961 0.395672 -0.770515 0.395910 -0.869185 0.408500 0.469989 -0.856023 0.425850 0.435052 -0.760835 0.414879 0.339761 -0.762505 0.363128 0.387805 -0.695630 0.334372 0.378665 -0.781579 0.388596 0.381707 -0.749030 0.387773 0.368445 -0.759862 0.355262 0.403479 -0.755322 0.415416 0.343469 -0.799293 0.393650 0.368058 0.414542 0.373017 -0.00000 1.96402977e+00 -7.10828023e-01 3.17098981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9921 -1.8067 0.8060 5.3698 -101.9377 -80.5383 -120.7282 12.2855 -11.0192 -10.5028 -0.8696 20.5298 -19.6602 12.2855 -11.0192 -10.5028 189.9419 -5.3789 54.1552 19.5542 28.2671 -13.8703 -37.1202 -50.9699 -31.1590 -24.6556 -3470.9750 -1926.6247 -1391.8839 279.8417 -197.6983 -118.3033 -168.1684 -109.6158 -42.0510 -583.3298 -968.4492 -686.4881 -100.8341 20.9326 128.6229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2272758 7.278E-9 1.052E-5 -1.256954,-15.7420052,16.9989592,5.8910796,-11.3297014,1.6724858 C01 [X(H30O15)] -1.066823 -1.6623641 -0.7494501 -0.000005910 0.000001169 -0.000000454 0.000002330 -0.000003023 -0.000004084 -0.000004350 0.000004087 0.000008031 -0.000034170 0.000008204 -0.000031484 0.000005001 -0.000004714 0.000013906 -0.000005872 0.000004719 0.000019234 -0.000001353 -0.000011230 -0.000014056 0.000011281 0.000008055 0.000011136 -0.000009883 0.000005946 0.000004381 -0.000010471 -0.000004860 -0.000004936 -0.000005201 0.000008384 0.000006496 0.000009068 0.000004072 0.000000024 -0.000000643 -0.000002579 -0.000009219 0.000010702 -0.000010186 -0.000002296 -0.000008520 -0.000002964 -0.000001217 -0.000000943 -0.000000759 0.000006557 -0.000018918 0.000010289 0.000002694 0.000015058 -0.000010062 -0.000009605 0.000001080 -0.000002689 0.000012128 -0.000002801 -0.000000735 -0.000006970 0.000001798 0.000000582 0.000007858 -0.000000907 0.000001728 0.000013284 0.000024010 -0.000001374 0.000017961 -0.000003446 0.000002364 -0.000006627 -0.000011465 -0.000019317 -0.000012741 -0.000001553 0.000006224 0.000010395 0.000003083 0.000009577 -0.000011252 0.000000247 -0.000010298 -0.000002721 0.000010481 -0.000005803 -0.000007481 -0.000003956 -0.000003834 -0.000010723 -0.000008037 -0.000003317 -0.000006060 0.000001241 -0.000018792 0.000029101 -0.000000745 0.000002714 0.000003063 0.000004016 0.000028929 -0.000028966 -0.000006911 -0.000005325 0.000004640 0.000006918 0.000008520 0.000002546 0.000016616 -0.000000774 -0.000001899 -0.000003795 0.000010467 0.000004405 0.000017294 -0.000010161 0.000005184 0.000006672 -0.000001250 -0.000003140 0.000009289 0.000014992 -0.000020597 -0.000005535 -0.000003767 0.000029075 -0.000001526 -0.000006042 -0.000015110 -0.000010627 -0.000006466 -0.000000495 0.000011354 0.000009301 0.000000032 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8688,-3.3483,-.6946;-2.2389,3.2699,.936;.2425,1.5613,-1.4261;.6862,-.7845,2.972;1.2362,.038,2.9023;.1656,3.4238,3.0503;-.3973,3.3437,2.2453;1.0803,-1.3235,3.6682;-.3843,3.0982,3.7735;-1.2956,3.2093,.7408;-1.1682,2.305,.3833;.9982,1.8633,-1.973;1.2097,1.0768,-2.5159;-.9251,.693,-.3343;-.3015,-.0493,-.1443;-1.6481,.3062,-.8804;.746,-1.3869,.2938;1.6434,-1.2807,-.0945;.8302,-1.2823,1.2657;2.944,1.6762,-.0639;2.2523,1.8442,-.7513;3.6268,2.3432,-.2085;-3.1223,-2.1735,.5364;-3.8992,-2.5793,.9399;-2.7456,-1.5649,1.2134;-1.9762,-.2591,2.1793;-1.7205,.2535,1.3899;-1.1157,-.5141,2.5671;-2.9204,-.5638,-1.7738;-3.118,-1.174,-1.0356;-2.3031,-1.061,-2.3461;3.131,-.9567,-1.0347;2.6537,-.8572,-1.8836;3.2317,-.0417,-.7046;1.5045,-.579,-3.2884;1.8187,-.6384,-4.1989;.6795,-1.1157,-3.2499;-.8529,-2.0032,-3.0612;-.8433,-2.5887,-2.2623;-1.051,-2.5794,-3.81;2.0974,1.4862,2.6048;2.3636,1.5647,1.6653;-1.7159,-3.0746,-.291;1.4381,2.1997,2.7518;-.2192,-2.7292,-.2912; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF241 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8688,-3.3483,-.6946;-2.2389,3.2699,.936;.2425,1.5613,-1.4261;.6862,-.7845,2.972;1.2362,.038,2.9023;.1656,3.4238,3.0503;-.3973,3.3437,2.2453;1.0803,-1.3235,3.6682;-.3843,3.0982,3.7735;-1.2956,3.2093,.7408;-1.1682,2.305,.3833;.9982,1.8633,-1.973;1.2097,1.0768,-2.5159;-.9251,.693,-.3343;-.3015,-.0493,-.1443;-1.6481,.3062,-.8804;.746,-1.3868,.2938;1.6434,-1.2807,-.0945;.8302,-1.2823,1.2657;2.944,1.6762,-.0639;2.2523,1.8442,-.7513;3.6268,2.3432,-.2085;-3.1223,-2.1735,.5364;-3.8992,-2.5793,.9399;-2.7456,-1.5649,1.2134;-1.9762,-.2591,2.1793;-1.7205,.2535,1.3899;-1.1157,-.5141,2.5671;-2.9204,-.5638,-1.7738;-3.1181,-1.174,-1.0356;-2.3031,-1.061,-2.3461;3.131,-.9567,-1.0347;2.6537,-.8572,-1.8836;3.2317,-.0417,-.7046;1.5045,-.579,-3.2884;1.8187,-.6384,-4.1989;.6795,-1.1157,-3.2499;-.8529,-2.0032,-3.0612;-.8433,-2.5887,-2.2623;-1.051,-2.5794,-3.81;2.0974,1.4862,2.6048;2.3636,1.5647,1.6653;-1.7159,-3.0746,-.291;1.4381,2.1997,2.7518;-.2192,-2.7292,-.2912; Optimization 15-agua/ CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF241/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 4 4 4 4 5 6 6 6 7 10 11 12 12 13 14 14 15 16 17 17 17 18 20 20 20 20 23 23 23 23 25 26 26 29 29 31 32 32 33 35 35 37 38 38 41 41 39 43 45 10 12 14 5 8 19 28 41 7 9 44 10 11 14 13 21 35 15 16 17 29 18 19 45 32 21 22 34 42 24 25 30 43 26 27 28 30 31 38 33 34 35 36 37 38 39 40 42 44 1.7422 0.9774 0.9838 0.9653 0.9805 1.8191 0.992 0.9646 1.7832 1.8666 1.7109 0.9855 0.9651 1.7908 1.7575 0.9807 1.7811 0.9788 1.7509 1.8508 0.9879 0.9852 1.7545 1.7815 0.9835 0.9811 1.7539 1.7895 0.9896 0.9653 1.8559 1.8275 0.9648 0.9853 1.8629 1.864 1.7972 0.9753 0.9776 0.978 0.9776 1.8714 0.979 0.978 1.8362 0.965 0.985 1.7809 0.9905 0.9654 0.9796 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 43 5 5 5 8 8 19 7 7 9 2 2 7 3 3 13 3 3 3 11 11 15 15 15 15 18 18 19 21 21 21 22 22 34 24 24 24 25 25 30 25 25 27 16 16 30 18 18 33 20 13 13 13 33 33 36 31 31 31 37 37 39 5 5 42 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 34 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 43 45 45 8 19 28 19 28 28 9 44 44 7 11 11 13 21 21 11 15 16 15 16 16 18 19 45 19 45 45 22 34 42 34 42 42 25 30 43 30 43 43 27 28 28 30 31 31 33 34 34 32 33 36 37 36 37 37 37 39 40 39 40 40 42 44 44 23 105.1997 94.8738 103.1032 106.7084 96.862 113.571 120.1095 129.1895 84.8866 105.0238 102.3653 107.4036 108.7605 104.9826 108.4308 103.2111 99.1807 102.9103 84.113 93.9524 109.0081 133.5279 118.5833 105.9547 111.338 102.5555 99.8825 107.5368 116.938 117.3369 105.8493 91.4702 116.4633 118.567 114.1155 108.624 106.2818 125.4773 126.1464 104.3307 108.3647 83.2824 93.393 113.6094 103.1447 94.0421 95.2208 104.6038 93.9398 94.4522 104.3505 165.1626 85.1782 120.051 109.7418 120.5802 114.3171 106.0199 117.153 89.8278 115.969 111.8209 113.0677 105.9465 111.7954 104.5305 105.5185 166.548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 1 12 4 6 10 12 14 14 17 4 12 23 4 23 29 32 35 1 20 6 1 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 45 3 5 7 11 13 15 16 18 19 21 25 28 30 31 33 37 39 42 44 45 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 17 14 41 10 14 35 17 29 32 17 20 26 26 29 38 35 38 38 41 41 17 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 23 6 2 4 4 4 9 1 3 10 1 3 1 2 3 1 2 2 1 3 23 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0074 179.7763 182.0448 170.4023 177.6814 174.0575 171.7212 166.784 171.336 169.5165 176.301 171.1934 171.3938 173.7238 175.2934 169.5451 180.7791 179.9588 173.3985 193.4351 184.5715 184.1989 181.5022 177.1177 176.7229 177.6255 185.1908 184.3737 176.8831 176.6767 192.7108 169.4557 168.5753 171.7684 181.1866 179.237 177.1266 183.4806 189.3344 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 39 39 39 43 43 43 43 43 43 45 45 45 39 45 5 5 5 8 8 8 28 28 28 5 5 8 8 19 19 8 8 19 19 28 28 9 9 44 44 7 7 9 9 2 2 2 7 7 7 13 13 13 21 21 21 3 3 3 13 13 13 3 3 3 21 21 21 3 3 3 11 11 11 16 16 16 3 3 11 11 15 15 15 15 19 19 45 45 21 22 42 21 21 22 22 34 34 24 24 30 30 43 43 24 24 25 25 43 43 24 25 30 16 16 16 30 30 30 18 18 18 34 34 34 18 33 13 13 13 33 33 33 36 36 36 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 17 17 17 17 17 17 38 38 38 38 38 38 43 43 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 41 41 41 41 41 41 10 10 10 10 41 41 41 41 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 35 35 35 35 35 35 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 32 32 32 32 32 32 34 34 34 41 41 41 41 41 41 26 26 26 26 26 26 29 29 29 29 29 29 43 43 43 38 38 38 38 38 38 35 35 35 35 35 35 34 34 38 38 38 38 38 38 38 38 38 15 18 19 15 18 19 31 37 40 31 37 40 23 23 15 18 45 15 18 45 15 18 45 25 27 25 27 25 27 42 44 42 44 42 44 2 11 2 11 5 42 5 42 3 15 16 3 15 16 11 15 16 11 15 16 22 34 42 22 34 42 33 36 37 33 36 37 18 19 45 18 19 45 18 19 45 30 31 30 31 30 31 33 34 33 34 33 34 32 32 32 5 44 5 44 5 44 27 28 27 28 27 28 16 31 16 31 16 31 1 1 1 37 39 40 37 39 40 13 36 37 13 36 37 20 20 31 39 40 31 39 40 31 39 40 56.5133 -61.6737 164.4902 -48.9336 -167.1206 59.0433 11.6287 128.728 -104.3984 -92.4101 24.6891 151.5628 -75.755 23.0826 -70.8873 43.9835 -174.2449 174.0516 -71.0777 70.6939 42.1134 156.9842 -61.2442 140.4378 44.6217 -78.3526 -174.1687 46.0758 -49.7402 125.0862 -122.4356 0.9378 113.4161 -84.9441 27.5341 27.8271 -86.3703 140.073 25.8756 -74.269 43.2556 35.5669 153.0914 141.5262 -129.3613 33.466 -101.5723 -12.4598 150.3674 -176.0716 50.3064 -56.5724 80.194 -53.428 -160.3069 -148.7813 92.1015 -16.757 106.1584 -12.9588 -121.8173 -91.3931 146.0184 22.1015 9.5151 -113.0733 123.0098 3.9934 118.6478 -120.6852 -83.7264 30.928 151.595 115.8524 -129.4931 -8.8262 158.9435 54.107 -104.5468 150.6167 59.5808 -45.2557 -52.2444 52.1965 -163.676 -59.2351 57.4319 161.8728 -47.6488 -156.6169 70.9748 71.5635 -42.5265 -164.0418 81.8681 -30.0523 -144.1423 -146.5984 109.1211 -13.4335 -117.714 71.7207 -32.5598 144.3227 -121.4129 22.6135 116.8779 -84.6722 9.5922 -162.354 -34.8863 68.0285 -29.7661 82.7753 -170.7 -123.4165 -10.875 95.6496 78.7161 -159.5575 -29.7799 -15.408 106.3184 -123.904 -31.509 63.7154 4.8808 -95.6833 144.0401 96.8496 -3.7145 -123.9911 -126.199 133.2369 12.9603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00022 0.00028 0.00060 0.00077 0.00080 0.00097 0.00105 0.00113 0.00118 0.00149 0.00158 0.00164 0.00177 0.00201 0.00221 0.00278 0.00296 0.00307 0.00339 0.00344 0.00352 0.00381 0.00408 0.00433 0.00456 0.00479 0.00493 0.00530 0.00544 0.00571 0.00583 0.00588 0.00621 0.00623 0.00655 0.00685 0.00710 0.00728 0.00765 0.00805 0.00813 0.00833 0.00874 0.00907 0.00921 0.00944 0.00972 0.00990 0.01014 0.01037 0.01083 0.01103 0.01116 0.01177 0.01194 0.01222 0.01244 0.01261 0.01295 0.01304 0.01328 0.01339 0.01355 0.01384 0.01410 0.01440 0.01482 0.01494 0.01540 0.01571 0.01614 0.01636 0.01756 0.01786 0.01834 0.01922 0.01948 0.02014 0.02066 0.02090 0.02341 0.03260 0.03527 0.03638 0.03899 0.04026 0.04251 0.04379 0.04464 0.04543 0.04572 0.04727 0.04815 0.05199 0.05898 0.06370 0.06953 0.07224 0.30876 0.33453 0.36320 0.36958 0.37513 0.39692 0.40089 0.41081 0.41471 0.42083 0.42979 0.44236 0.44583 0.44820 0.44850 0.45464 0.45728 0.46024 0.46584 0.46755 0.46912 0.47257 0.47408 0.52580 0.52593 0.52616 0.52648 0.52703 0.52764 0.52833 Angle between quadratic step and forces= 74.96 degrees. 1 2 3 0.00093263 0.00000149 0.00000000 0.00000424 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 3.29224 1.84705 1.85919 1.82408 1.85280 3.43767 1.87451 1.82289 3.36985 3.52731 3.23318 1.86227 1.82377 3.38416 3.32114 1.85332 3.36586 1.84961 3.30865 3.49749 1.86680 1.86182 3.31560 3.36660 1.85853 1.85397 3.31432 3.38157 1.87010 1.82421 3.50713 3.45342 1.82323 1.86187 3.52037 3.52249 3.39622 1.84303 1.84746 1.84806 1.84740 3.53646 1.84998 1.84811 3.46982 1.82361 1.86134 3.36549 1.87178 1.82434 1.85123 1.85672 1.83608 1.65586 1.79949 1.86241 1.69056 1.98219 2.09631 2.25478 1.48155 1.83301 1.78661 1.87455 1.89823 1.83229 1.89248 1.80137 1.73103 1.79612 1.46805 1.63978 1.90255 2.33050 2.06967 1.84926 1.94321 1.78993 1.74328 1.87687 2.04095 2.04791 1.84742 1.59646 2.03267 2.06938 1.99169 1.89585 1.85497 2.18999 2.20167 1.82091 1.89132 1.45355 1.63002 1.98286 1.80021 1.64134 1.66192 1.82568 1.63956 1.64850 1.82126 2.88263 1.48664 2.09528 1.91536 2.10452 1.99521 1.85040 2.04471 1.56779 2.02404 1.95164 1.97340 1.84912 1.95120 1.82440 1.84165 2.90681 3.17195 3.05446 3.13769 3.17728 2.97408 3.10113 3.03788 2.99710 2.91093 2.99038 2.95862 3.07703 2.98789 2.99139 3.03205 3.05945 2.95912 3.15519 3.14087 3.02637 3.37608 3.22138 3.21488 3.16781 3.09129 3.08440 3.10015 3.23219 3.21793 3.08719 3.08359 3.36344 2.95756 2.94219 2.99792 3.16230 3.12828 3.09144 3.20234 3.30451 0.98634 -1.07641 2.87090 -0.85405 -2.91681 1.03050 0.20296 2.24673 -1.82210 -1.61286 0.43091 2.64527 -1.32217 0.40287 -1.23722 0.76766 -3.04115 3.03777 -1.24054 1.23384 0.73502 2.73989 -1.06891 2.45110 0.77880 -1.36751 -3.03982 0.80418 -0.86813 2.18317 -2.13690 0.01637 1.97948 -1.48255 0.48056 0.48567 -1.50745 2.44473 0.45161 -1.29624 0.75495 0.62076 2.67195 2.47010 -2.25778 0.58409 -1.77277 -0.21747 2.62441 -3.07303 0.87801 -0.98738 1.39965 -0.93249 -2.79788 -2.59672 1.60747 -0.29247 1.85281 -0.22617 -2.12611 -1.59511 2.54850 0.38574 0.16607 -1.97350 2.14693 0.06970 2.07080 -2.10635 -1.46130 0.53980 2.64583 2.02201 -2.26008 -0.15405 2.77409 0.94435 -1.82469 2.62876 1.03988 -0.78986 -0.91184 0.91100 -2.85669 -1.03385 1.00238 2.82521 -0.83163 -2.73348 1.23874 1.24902 -0.74223 -2.86307 1.42887 -0.52451 -2.51576 -2.55862 1.90452 -0.23446 -2.05450 1.25176 -0.56828 2.51891 -2.11905 0.39468 2.03990 -1.47781 0.16742 -2.83361 -0.60888 1.18732 -0.51952 1.44470 -2.97928 -2.15402 -0.18980 1.66940 1.37385 -2.78480 -0.51976 -0.26892 1.85561 -2.16253 -0.54994 1.11204 0.08519 -1.66999 2.51397 1.69034 -0.06483 -2.16405 -2.20259 2.32542 0.22620 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.952444 0.000000 5.086670 3.828340 0.000000 4.736558 5.398165 5.004313 0.000000 5.369929 5.136942 4.695007 0.991950 0.000000 7.807437 3.205568 4.849021 4.241183 3.554150 0.000000 7.324528 2.260888 4.131071 4.329484 3.745337 0.985471 0.000000 5.189721 6.291385 5.914073 0.964631 1.569930 4.873987 5.098101 0.000000 7.858485 3.394183 5.458063 4.106575 3.570673 0.965095 1.547784 4.659120 0.000000 6.726410 0.965262 3.126800 4.985631 4.597741 2.741309 1.757470 5.895835 3.168588 0.000000 5.762886 1.543713 2.411852 4.436772 4.155172 3.184883 2.267249 5.386265 3.568861 0.980735 0.000000 5.681565 4.573777 0.980460 5.617895 5.211183 5.325555 4.683266 6.479602 6.038020 3.799661 3.231138 0.000000 5.217206 5.349610 1.535554 5.818543 5.516926 6.130315 5.512743 6.634868 6.795782 4.629237 3.945659 0.978771 0.000000 4.057717 3.159141 1.819134 3.963643 3.946563 4.483527 3.736190 4.909927 4.790689 2.761298 1.781135 2.784548 3.076402 0.000000 3.392396 3.992186 2.129054 3.350724 3.413775 4.741927 4.151120 4.250671 5.026149 3.519919 2.563576 2.948031 3.029245 0.987868 0.000000 3.741285 3.525856 2.333972 4.634604 4.764455 5.334718 4.534443 5.548864 5.572316 3.343712 2.412940 3.258987 3.381739 0.985234 1.575321 0.000000 2.726181 5.568462 3.450141 2.745694 3.012408 5.574737 5.243453 3.391489 5.788016 5.049022 4.159540 3.970553 3.765545 2.740958 1.754540 3.158682 0.000000 3.308492 6.069787 3.436996 3.250464 3.299314 5.848612 5.569951 3.804835 6.184440 5.430967 4.581516 3.718838 3.407251 3.248061 2.302482 3.737639 0.983489 0.000000 3.316294 5.500123 3.959496 1.783249 2.141643 5.076872 4.885370 2.415856 5.191634 4.996944 4.200116 4.517961 4.473258 3.089146 2.188451 3.642991 0.981079 1.584690 0.000000 6.338898 5.513868 3.027756 4.513284 3.794558 4.524593 4.390589 5.138160 5.274942 4.579522 4.183976 2.732393 3.062557 4.001217 3.676571 4.861228 3.787045 3.230529 3.871580 0.000000 6.058568 5.005049 2.138830 4.819313 4.200426 4.615376 4.271827 5.562394 5.384947 4.083745 3.633065 1.750861 2.188440 3.405073 3.236544 4.194638 3.714934 3.250742 3.983180 0.989615 0.000000 7.269090 6.047758 3.680698 5.342748 4.550331 4.875167 4.818221 5.912534 5.702165 5.087322 4.831506 3.202091 3.573477 4.843366 4.599908 5.694325 4.739640 4.132751 4.810225 0.965331 1.559809 0.000000 2.823793 5.529112 5.396533 4.729314 5.430055 6.961374 6.386443 5.309689 6.765108 5.688055 4.888679 6.290580 6.216791 3.715262 3.596276 3.214003 3.955005 4.889491 4.116910 7.209862 6.832772 8.155143 0.000000 3.527871 6.080241 6.316293 5.326940 6.088812 7.550738 7.003543 5.815131 7.253791 6.350295 5.623515 7.225287 7.170111 4.601801 4.529879 4.087375 4.839127 5.785827 4.914820 8.120742 7.763203 9.065834 0.964812 0.000000 3.216079 4.869181 5.066418 3.934280 4.612619 6.061060 5.538407 4.552070 5.820136 5.011884 4.260637 5.993398 6.044077 3.287491 3.180260 3.014865 3.615042 4.588459 3.587316 6.671428 6.360839 7.609312 0.985259 1.560326 0.000000 4.362171 3.750825 4.608159 2.827145 3.306138 4.348556 3.934173 3.562550 4.043150 3.816075 3.233073 5.531030 5.829180 2.886028 2.871866 3.128689 3.498159 4.394851 3.123708 5.743330 5.558053 6.623176 2.770875 3.258412 1.797203 0.000000 4.247811 3.094082 3.673386 3.061474 3.328035 4.045353 3.468705 3.939774 3.944454 3.055919 2.350903 4.614285 4.951739 1.949034 2.111684 2.272099 3.158499 3.984099 2.980024 5.088776 4.785194 5.959453 2.929910 3.601948 2.094901 0.975291 0.000000 4.328131 4.270890 4.700823 1.866571 2.439028 4.169216 3.937290 2.586521 3.877982 4.151065 3.566315 5.543700 5.811683 3.148214 2.868934 3.583503 3.065247 3.909535 2.463886 5.310495 5.283636 6.193487 3.302132 3.828910 2.364969 0.977636 1.529911 0.000000 3.623128 4.743909 3.826307 5.964823 6.285367 6.978292 6.147238 6.796947 7.114388 4.816599 3.994159 4.613600 4.505590 2.762840 3.127114 1.781526 4.288985 4.915500 4.880802 6.506390 5.796563 7.332551 2.823003 3.519155 3.155387 4.075718 3.480997 4.701393 0.000000 3.146860 4.940491 4.350577 5.539405 5.994659 6.972602 6.211064 6.306699 6.989465 5.068589 4.233045 5.200658 5.097772 2.964265 3.161105 2.091853 4.091930 4.854708 4.571292 6.768827 6.166888 7.651637 1.862899 2.547067 2.312950 3.532214 3.142369 4.174269 0.977954 0.000000 3.164851 5.434386 3.768639 6.106902 6.424960 7.438328 6.641887 6.905653 7.643915 5.364622 4.479647 4.425918 4.115725 3.003817 3.142918 2.108671 4.046310 4.548918 4.786619 6.342961 5.633338 7.163877 3.196523 3.956034 3.622118 4.607467 4.003167 5.084137 0.977602 1.547321 0.000000 4.672709 7.112264 3.851936 4.696825 4.481022 6.683557 6.457630 5.143679 7.205413 6.332670 5.579650 3.658113 3.165531 4.434413 3.660381 4.945616 2.763730 1.789450 3.269777 2.812434 2.949162 3.437672 6.561534 7.480329 6.321243 6.074514 5.557055 5.586045 6.109047 6.252854 5.591105 0.000000 4.475220 6.994413 3.445715 5.239592 5.071074 6.990127 6.633619 5.789309 7.541729 6.246707 5.453963 3.185927 2.495108 4.196624 3.522989 4.567957 2.942985 2.097914 3.663886 3.132754 2.956516 3.741058 6.399409 7.340179 6.264572 6.188782 5.575311 5.842582 5.582938 5.842348 4.982546 0.978968 0.000000 5.267660 6.601938 3.467802 4.533014 4.122807 5.958973 5.773375 5.039126 6.556414 5.757938 5.103826 3.197865 2.936028 4.237389 3.577329 4.895365 2.997472 2.104822 3.344869 1.855893 2.125540 2.467710 6.816065 7.745508 6.459597 5.956981 5.385005 5.461417 6.266116 6.458411 5.862395 0.977978 1.545772 0.000000 4.475429 6.831750 3.105111 6.316960 6.227124 7.615375 7.044600 7.009173 8.182843 6.198861 5.379778 2.819813 1.850791 4.030854 3.664364 4.064644 3.749695 3.273027 4.657136 4.189923 3.587124 4.746439 6.211253 7.146979 6.269086 6.489445 5.742885 6.415356 4.676973 5.176603 3.952008 2.804864 1.836151 3.154042 0.000000 5.181317 7.622756 3.874482 7.261209 7.157062 8.472608 7.892773 7.931321 9.076002 6.993142 6.211416 3.447677 2.479006 4.923044 4.613241 4.891192 4.679238 4.158056 5.590460 4.870534 4.270471 5.299274 7.013815 7.928924 7.140295 7.431413 6.675078 7.375981 5.324050 5.887663 4.538806 3.440292 2.470952 3.816155 0.965015 0.000000 3.729796 6.728493 3.268579 6.230705 6.284156 7.782282 7.158461 6.932845 8.259322 6.207437 5.321216 3.256740 2.372164 3.787766 3.427028 3.613097 3.554730 3.303485 4.521191 4.803499 4.180587 5.468127 5.468958 6.376582 5.643956 6.104306 5.400301 6.117409 3.929732 4.396360 3.117044 3.307930 2.414773 3.761124 0.984980 1.557586 0.000000 2.722122 6.760478 4.071753 6.344522 6.640332 8.236510 7.546941 7.034477 8.541442 6.466931 5.524885 4.422723 3.746835 3.835479 3.553897 3.274396 3.767305 3.943945 4.698335 6.077743 5.457112 6.862709 4.256971 5.061589 4.695333 5.636115 5.065378 5.827875 2.829063 3.149782 1.871413 4.590613 3.872553 5.107401 2.763644 3.208541 1.780939 0.000000 1.742177 6.819136 4.370477 5.743896 6.156086 8.086570 7.464041 6.361771 8.305573 6.545268 5.572550 4.826505 4.209019 3.807094 3.350901 3.307307 3.241046 3.548789 4.117544 6.112855 5.613950 6.965895 3.633079 4.426325 4.092365 5.141815 4.710310 5.263250 2.941663 2.946298 2.114745 4.468323 3.920570 5.051721 3.256424 3.826274 2.337572 0.990504 0.000000 3.213990 7.625616 4.949923 7.227353 7.558914 9.196880 8.495762 7.876754 9.496770 7.367413 6.438546 5.226037 4.489344 4.775501 4.516730 4.155244 4.636051 4.769840 5.566329 6.935738 6.311538 7.686667 4.831787 5.538311 5.397694 6.489293 5.959292 6.703521 3.420995 3.734266 2.452834 5.274957 4.516884 5.867352 3.287070 3.486291 2.334748 0.965397 1.561576 0.000000 6.561792 4.977037 4.437925 2.698592 1.710928 2.772188 3.131015 3.171678 3.181704 4.237501 4.033590 4.723030 5.213192 4.289852 3.958544 5.250549 3.926992 3.892067 3.326216 2.806253 3.378772 3.314853 6.702080 7.433653 5.890637 4.452116 4.191886 3.785071 6.968049 6.894258 7.096782 4.503567 5.093850 3.817441 6.272673 7.133179 6.561884 7.279016 6.995851 8.221427 0.000000 6.336775 4.962125 3.749138 3.168519 2.265297 3.194631 3.335196 3.741628 3.787686 4.116893 3.829458 3.897524 4.364832 3.946271 3.603035 4.915065 3.634388 3.422250 3.258244 1.827469 2.435323 2.390200 6.733766 7.544547 6.008439 4.735342 4.298177 4.152074 6.654187 6.696521 6.690519 3.773113 4.306370 2.991694 5.465558 6.288036 5.846354 6.739083 6.554462 7.668891 0.979627 0.000000 0.977416 6.483156 5.158969 4.654188 5.347932 7.545429 7.026111 5.153671 7.509737 6.381878 5.449225 5.880246 5.544690 3.849915 3.342838 3.432438 3.041629 3.813280 3.481115 6.658577 6.336581 7.609399 1.864023 2.554810 2.366976 3.754579 3.728523 3.883971 3.154931 2.476405 2.936443 5.341447 5.152348 5.817920 5.057992 5.805139 4.281389 3.092928 2.209850 3.615284 6.612690 6.480087 0.000000 6.926754 4.238331 4.392290 3.085349 2.176277 1.790819 2.221267 3.657950 2.274274 3.540725 3.523312 4.757134 5.390873 4.168756 4.058498 5.128646 4.402710 4.500742 3.834386 3.235730 3.614028 3.684315 6.695593 7.389749 5.834551 4.246282 3.952099 3.731051 6.864036 6.818011 7.114580 5.212121 5.684158 4.492977 6.649005 7.517433 6.898398 7.530206 7.298994 8.490757 0.982535 1.562078 6.857426 0.000000 0.983839 6.447876 4.462064 3.905155 4.469300 7.012437 6.583829 4.397958 7.106906 6.122913 5.167096 5.039991 4.634366 3.494550 2.685277 3.406310 1.753861 2.367727 2.370419 5.428273 5.218834 6.366166 3.069521 3.883316 3.162601 3.910484 3.738608 3.725708 3.766129 3.372850 3.368707 3.862485 3.780747 4.393493 4.071591 4.877954 3.487853 2.932787 2.072287 3.618833 5.614604 5.379259 1.535999 6.025048 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0194,-.8309,1.6498;-2.1054,-1.8921,-2.9269;-.178,1.1979,-1.7465;-1.6435,-1.1824,2.4044;-2.3306,-.5715,2.0323;-4.3797,-1.0438,-.8331;-3.6121,-1.0792,-1.4502;-1.8656,-1.3166,3.3335;-4.4619,-1.94,-.4846;-2.2371,-1.0163,-2.543;-1.4285,-.847,-2.0144;-.2624,2.1639,-1.8916;.5622,2.5212,-1.5038;.0609,-.4879,-1.106;.2383,-.1854,-.1825;.9161,-.8415,-1.4442;.519,.2444,1.4952;.417,1.2121,1.6386;-.2223,-.2026,1.9568;-2.0229,2.6968,.129;-1.4599,2.5268,-.667;-2.5975,3.4356,-.1074;2.1297,-3.1917,.3815;2.3861,-4.1117,.5181;1.1484,-3.1631,.4651;-.6221,-2.8676,.3771;-.5286,-2.1506,-.2774;-.9817,-2.4073,1.1611;2.5045,-1.5279,-1.8681;2.4923,-2.1832,-1.1423;3.0226,-.7781,-1.5146;.3439,2.9999,1.6177;.9915,3.0852,.8886;-.5269,3.0351,1.1739;2.1012,2.9465,-.5678;2.6438,3.6949,-.8445;2.7034,2.1674,-.546;3.6703,.6719,-.5245;3.5348,.1579,.3113;4.6199,.8346,-.5849;-3.3904,.5114,1.2376;-2.9066,1.2561,.8241;2.8378,-1.7103,1.2638;-3.7601,-.009,.4907;2.1249,-.4261,1.7132; 0.3210100 0.2495456 0.2037071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.06D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 523 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22727579027 -1147.22727579 1 1.143315431185e+03 -5.627809365434e+03 1.879208593653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.59D+01 1.28D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.09D+00 1.38D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.04D-02 1.21D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.48D-05 5.73D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.55D-08 1.66D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.61D-11 5.15D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.85D-14 1.82D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 4.48D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 757 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.333 0.734 171.345 -3.179 -1.052 163.573 158.881 0.621 159.840 -3.410 -1.575 151.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17492.400S Thu Jul 18 13:32:28 2024 -19.12969 -19.12956 -19.12894 -19.12765 -19.12654 -19.12515 -19.12132 -19.12103 -19.11844 -19.11821 -19.11610 -19.11385 -19.11363 -19.11210 -19.11161 -1.03026 -1.02349 -1.02233 -1.01904 -1.01714 -1.01474 -1.01304 -1.00967 -1.00476 -1.00237 -1.00165 -0.99475 -0.99284 -0.99098 -0.98812 -0.54409 -0.54304 -0.53924 -0.53781 -0.53673 -0.53616 -0.53339 -0.52986 -0.52966 -0.52552 -0.52396 -0.52314 -0.52199 -0.52120 -0.51646 -0.44238 -0.43535 -0.43523 -0.42473 -0.41926 -0.41287 -0.40554 -0.40107 -0.39873 -0.39307 -0.38800 -0.38112 -0.37937 -0.37849 -0.36431 -0.33167 -0.32879 -0.32828 -0.32625 -0.32606 -0.32428 -0.32358 -0.32295 -0.32112 -0.31760 -0.31732 -0.31531 -0.31470 -0.31451 -0.31363 -0.00181 0.02421 0.03107 0.04089 0.05428 0.06337 0.06955 0.07296 0.08548 0.09045 0.09578 0.10505 0.11082 0.11335 0.11530 0.11857 0.12573 0.13015 0.13246 0.14340 0.14372 0.14770 0.15978 0.16158 0.16528 0.16640 0.16886 0.17637 0.17971 0.18244 0.18561 0.18972 0.19659 0.19911 0.20306 0.20813 0.21090 0.21363 0.21423 0.21873 0.22498 0.22858 0.23076 0.23622 0.24097 0.24385 0.24488 0.25141 0.25497 0.25870 0.26142 0.26366 0.26720 0.27021 0.27110 0.27620 0.27786 0.27978 0.28293 0.28780 0.28952 0.29036 0.29527 0.29619 0.30074 0.30294 0.30553 0.31167 0.31705 0.31898 0.33633 0.34379 0.35473 0.36734 0.37259 0.37920 0.40376 0.40904 0.41591 0.43099 0.44169 0.45269 0.46385 0.47160 0.47946 0.48307 0.49581 0.50260 0.51073 0.51864 0.53160 0.53400 0.54112 0.54594 0.55396 0.55944 0.56987 0.57484 0.58177 0.58762 0.59041 0.59946 0.60311 0.60583 0.61411 0.62426 0.62752 0.64114 0.64487 0.65384 0.65714 0.66578 0.67618 0.68276 0.68598 0.70447 0.71391 0.72291 0.74028 0.77809 0.92730 0.94916 0.95292 0.96402 0.97036 0.98503 0.98757 0.99434 0.99931 1.00459 1.00657 1.01742 1.02362 1.02734 1.03126 1.03822 1.04217 1.05137 1.05427 1.05914 1.06151 1.07311 1.07747 1.08210 1.08336 1.08723 1.09357 1.09808 1.09939 1.10445 1.10852 1.10928 1.11802 1.12121 1.12854 1.13776 1.14610 1.15136 1.15561 1.16824 1.17038 1.18836 1.20791 1.21932 1.22659 1.23804 1.25254 1.26473 1.27040 1.27525 1.29179 1.29468 1.29962 1.30166 1.30680 1.31926 1.32514 1.32892 1.33150 1.33920 1.35728 1.35729 1.36160 1.36750 1.38031 1.38558 1.39180 1.39741 1.40471 1.41459 1.41677 1.42942 1.44126 1.44230 1.46884 1.46946 1.47539 1.47960 1.49307 1.50484 1.50865 1.51038 1.52383 1.53835 1.54357 1.54693 1.57255 1.57887 1.58224 1.58666 1.59638 1.59928 1.60825 1.63087 1.63761 1.64491 1.64635 1.65349 1.66872 1.67009 1.68123 1.68894 1.69970 1.70699 1.72104 1.73556 1.74035 1.74980 1.75074 1.76082 1.78202 1.78690 1.79547 1.80639 1.81610 1.82664 1.84274 1.84856 1.85750 1.89109 2.03370 2.03705 2.04141 2.04773 2.05293 2.06039 2.06354 2.17154 2.19846 2.20000 2.23623 2.27145 2.27564 2.29423 2.31904 2.32847 2.34077 2.34410 2.34813 2.36273 2.36787 2.37717 2.40126 2.42314 2.42969 2.44313 2.45649 2.47132 2.48039 2.50508 2.53722 2.56689 2.56860 2.57231 2.58492 2.58919 2.61111 2.66973 2.69629 2.69882 2.70515 2.71726 2.72372 2.72673 2.73441 2.73891 2.74380 2.75529 2.76166 2.77512 2.78645 2.79651 2.80644 2.82883 2.83713 2.84931 2.86918 2.89263 2.91544 2.94964 3.07004 3.07541 3.08656 3.09086 3.09155 3.09531 3.09807 3.10387 3.10685 3.11008 3.11351 3.11472 3.11863 3.12545 3.13304 3.13753 3.14322 3.14490 3.15275 3.15765 3.16078 3.16496 3.17157 3.17384 3.18047 3.18260 3.19102 3.20268 3.21321 3.22793 3.29156 3.30615 3.30935 3.31518 3.31526 3.32438 3.32769 3.33043 3.34651 3.35045 3.36350 3.37209 3.37809 3.38049 3.39133 3.69061 3.69127 3.69720 3.71188 3.71969 3.72649 3.72811 3.73270 3.73920 3.74354 3.75215 3.77017 3.77606 3.79727 3.86366 3.90306 3.90620 3.91834 3.92057 3.92606 3.93133 3.93606 3.93846 3.94160 3.94876 3.95590 3.97449 3.99317 4.00230 4.01430 5.00520 5.00962 5.01452 5.01860 5.02336 5.03826 5.04879 5.05414 5.06592 5.06866 5.07756 5.08179 5.08877 5.15049 5.21762 5.37647 5.37828 5.39488 5.41356 5.42553 5.43193 5.44516 5.45476 5.46519 5.47190 5.48957 5.49851 5.51786 5.54280 5.59460 5.65023 5.66890 5.67107 5.67265 5.67392 5.67961 5.68139 5.69911 5.71643 5.73691 5.75598 5.76614 5.78118 5.79336 5.81300 49.88039 49.88910 49.90152 49.90590 49.91133 49.91574 49.91900 49.92456 49.93174 49.94041 49.95285 49.96054 49.96669 49.97001 50.00577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.731899 0.315272 0.384363 -0.801903 0.427024 -0.739110 0.428951 0.351076 0.307968 -0.724962 0.395672 -0.770514 0.395910 -0.869186 0.408500 0.469989 -0.856022 0.425850 0.435052 -0.760835 0.414879 0.339761 -0.762505 0.363128 0.387804 -0.695629 0.334371 0.378665 -0.781578 0.388596 0.381707 -0.749030 0.387773 0.368446 -0.759861 0.355262 0.403479 -0.755322 0.415416 0.343469 -0.799293 0.393650 0.368058 0.414542 0.373017 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.009176 -0.023802 -0.002191 -0.014018 0.009759 0.009303 0.004880 -0.006195 -0.011573 0.017407 -0.011275 0.007188 -0.001120 0.003562 0.008899 0.00000 1.96403017e+00 -7.10830165e-01 3.17098344e-01 1.72332981e+02 7.33695771e-01 1.71344772e+02 -3.17883895e+00 -1.05152880e+00 1.63572741e+02 -11.8894 -9.3782 -0.0007 -0.0002 0.0009 7.1583 21.8451 29.3380 33.2088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5323 29.3149 33.1168 40.9712 42.4312 47.9019 50.5812 56.1285 62.9478 65.1643 66.7724 68.5844 75.2545 83.5730 89.2689 91.8085 138.6510 145.5574 149.4757 155.8542 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF241/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.0926067620 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0494870440 PCM SMD-Coulomb. 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2.956516 3.741058 6.399409 7.340179 6.264572 6.188782 5.575311 5.842582 5.582938 5.842348 4.982546 0.978968 0.000000 5.267660 6.601938 3.467802 4.533014 4.122807 5.958973 5.773375 5.039126 6.556414 5.757938 5.103826 3.197865 2.936028 4.237389 3.577329 4.895365 2.997472 2.104822 3.344869 1.855893 2.125540 2.467710 6.816065 7.745508 6.459597 5.956981 5.385005 5.461417 6.266116 6.458411 5.862395 0.977978 1.545772 0.000000 4.475429 6.831750 3.105111 6.316960 6.227124 7.615375 7.044600 7.009173 8.182843 6.198861 5.379778 2.819813 1.850791 4.030854 3.664364 4.064644 3.749695 3.273027 4.657136 4.189923 3.587124 4.746439 6.211253 7.146979 6.269086 6.489445 5.742885 6.415356 4.676973 5.176603 3.952008 2.804864 1.836151 3.154042 0.000000 5.181317 7.622756 3.874482 7.261209 7.157062 8.472608 7.892773 7.931321 9.076002 6.993142 6.211416 3.447677 2.479006 4.923044 4.613241 4.891192 4.679238 4.158056 5.590460 4.870534 4.270471 5.299274 7.013815 7.928924 7.140295 7.431413 6.675078 7.375981 5.324050 5.887663 4.538806 3.440292 2.470952 3.816155 0.965015 0.000000 3.729796 6.728493 3.268579 6.230705 6.284156 7.782282 7.158461 6.932845 8.259322 6.207437 5.321216 3.256740 2.372164 3.787766 3.427028 3.613097 3.554730 3.303485 4.521191 4.803499 4.180587 5.468127 5.468958 6.376582 5.643956 6.104306 5.400301 6.117409 3.929732 4.396360 3.117044 3.307930 2.414773 3.761124 0.984980 1.557586 0.000000 2.722122 6.760478 4.071753 6.344522 6.640332 8.236510 7.546941 7.034477 8.541442 6.466931 5.524885 4.422723 3.746835 3.835479 3.553897 3.274396 3.767305 3.943945 4.698335 6.077743 5.457112 6.862709 4.256971 5.061589 4.695333 5.636115 5.065378 5.827875 2.829063 3.149782 1.871413 4.590613 3.872553 5.107401 2.763644 3.208541 1.780939 0.000000 1.742177 6.819136 4.370477 5.743896 6.156086 8.086570 7.464041 6.361771 8.305573 6.545268 5.572550 4.826505 4.209019 3.807094 3.350901 3.307307 3.241046 3.548789 4.117544 6.112855 5.613950 6.965895 3.633079 4.426325 4.092365 5.141815 4.710310 5.263250 2.941663 2.946298 2.114745 4.468323 3.920570 5.051721 3.256424 3.826274 2.337572 0.990504 0.000000 3.213990 7.625616 4.949923 7.227353 7.558914 9.196880 8.495762 7.876754 9.496770 7.367413 6.438546 5.226037 4.489344 4.775501 4.516730 4.155244 4.636051 4.769840 5.566329 6.935738 6.311538 7.686667 4.831787 5.538311 5.397694 6.489293 5.959292 6.703521 3.420995 3.734266 2.452834 5.274957 4.516884 5.867352 3.287070 3.486291 2.334748 0.965397 1.561576 0.000000 6.561792 4.977037 4.437925 2.698592 1.710928 2.772188 3.131015 3.171678 3.181704 4.237501 4.033590 4.723030 5.213192 4.289852 3.958544 5.250549 3.926992 3.892067 3.326216 2.806253 3.378772 3.314853 6.702080 7.433653 5.890637 4.452116 4.191886 3.785071 6.968049 6.894258 7.096782 4.503567 5.093850 3.817441 6.272673 7.133179 6.561884 7.279016 6.995851 8.221427 0.000000 6.336775 4.962125 3.749138 3.168519 2.265297 3.194631 3.335196 3.741628 3.787686 4.116893 3.829458 3.897524 4.364832 3.946271 3.603035 4.915065 3.634388 3.422250 3.258244 1.827469 2.435323 2.390200 6.733766 7.544547 6.008439 4.735342 4.298177 4.152074 6.654187 6.696521 6.690519 3.773113 4.306370 2.991694 5.465558 6.288036 5.846354 6.739083 6.554462 7.668891 0.979627 0.000000 0.977416 6.483156 5.158969 4.654188 5.347932 7.545429 7.026111 5.153671 7.509737 6.381878 5.449225 5.880246 5.544690 3.849915 3.342838 3.432438 3.041629 3.813280 3.481115 6.658577 6.336581 7.609399 1.864023 2.554810 2.366976 3.754579 3.728523 3.883971 3.154931 2.476405 2.936443 5.341447 5.152348 5.817920 5.057992 5.805139 4.281389 3.092928 2.209850 3.615284 6.612690 6.480087 0.000000 6.926754 4.238331 4.392290 3.085349 2.176277 1.790819 2.221267 3.657950 2.274274 3.540725 3.523312 4.757134 5.390873 4.168756 4.058498 5.128646 4.402710 4.500742 3.834386 3.235730 3.614028 3.684315 6.695593 7.389749 5.834551 4.246282 3.952099 3.731051 6.864036 6.818011 7.114580 5.212121 5.684158 4.492977 6.649005 7.517433 6.898398 7.530206 7.298994 8.490757 0.982535 1.562078 6.857426 0.000000 0.983839 6.447876 4.462064 3.905155 4.469300 7.012437 6.583829 4.397958 7.106906 6.122913 5.167096 5.039991 4.634366 3.494550 2.685277 3.406310 1.753861 2.367727 2.370419 5.428273 5.218834 6.366166 3.069521 3.883316 3.162601 3.910484 3.738608 3.725708 3.766129 3.372850 3.368707 3.862485 3.780747 4.393493 4.071591 4.877954 3.487853 2.932787 2.072287 3.618833 5.614604 5.379259 1.535999 6.025048 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0194,-.8309,1.6498;-2.1054,-1.8921,-2.9269;-.178,1.1979,-1.7465;-1.6435,-1.1824,2.4044;-2.3306,-.5715,2.0323;-4.3797,-1.0438,-.8331;-3.6121,-1.0792,-1.4502;-1.8656,-1.3166,3.3335;-4.4619,-1.94,-.4846;-2.2371,-1.0163,-2.543;-1.4285,-.847,-2.0144;-.2624,2.1639,-1.8916;.5622,2.5212,-1.5038;.0609,-.4879,-1.106;.2383,-.1854,-.1825;.9161,-.8415,-1.4442;.519,.2444,1.4952;.417,1.2121,1.6386;-.2223,-.2026,1.9568;-2.0229,2.6968,.129;-1.4599,2.5268,-.667;-2.5975,3.4356,-.1074;2.1297,-3.1917,.3815;2.3861,-4.1117,.5181;1.1484,-3.1631,.4651;-.6221,-2.8676,.3771;-.5286,-2.1506,-.2774;-.9817,-2.4073,1.1611;2.5045,-1.5279,-1.8681;2.4923,-2.1832,-1.1423;3.0226,-.7781,-1.5146;.3439,2.9999,1.6177;.9915,3.0852,.8886;-.5269,3.0351,1.1739;2.1012,2.9465,-.5678;2.6438,3.6949,-.8445;2.7034,2.1674,-.546;3.6703,.6719,-.5245;3.5348,.1579,.3113;4.6199,.8346,-.5849;-3.3904,.5114,1.2376;-2.9066,1.2561,.8241;2.8378,-1.7103,1.2638;-3.7601,-.009,.4907;2.1249,-.4261,1.7132; 0.3210100 0.2495456 0.2037071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.06D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 523 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22727579027 -1147.22727579 1 1.143315433885e+03 -5.627809364985e+03 1.879208590504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT223.100S Thu Jul 18 13:32:44 2024 -19.12969 -19.12956 -19.12894 -19.12765 -19.12653 -19.12515 -19.12132 -19.12103 -19.11845 -19.11822 -19.11610 -19.11385 -19.11363 -19.11210 -19.11161 -1.03026 -1.02349 -1.02233 -1.01904 -1.01714 -1.01474 -1.01304 -1.00967 -1.00476 -1.00237 -1.00165 -0.99475 -0.99284 -0.99098 -0.98812 -0.54409 -0.54304 -0.53924 -0.53781 -0.53673 -0.53616 -0.53339 -0.52986 -0.52966 -0.52552 -0.52396 -0.52314 -0.52199 -0.52120 -0.51646 -0.44238 -0.43535 -0.43523 -0.42473 -0.41926 -0.41287 -0.40554 -0.40107 -0.39873 -0.39307 -0.38800 -0.38112 -0.37937 -0.37848 -0.36431 -0.33167 -0.32879 -0.32828 -0.32625 -0.32606 -0.32428 -0.32358 -0.32295 -0.32112 -0.31760 -0.31732 -0.31531 -0.31470 -0.31451 -0.31363 -0.00181 0.02421 0.03107 0.04089 0.05428 0.06337 0.06955 0.07296 0.08548 0.09045 0.09578 0.10505 0.11082 0.11335 0.11530 0.11857 0.12573 0.13015 0.13246 0.14340 0.14372 0.14770 0.15978 0.16158 0.16528 0.16640 0.16886 0.17637 0.17971 0.18244 0.18561 0.18972 0.19659 0.19911 0.20306 0.20813 0.21090 0.21363 0.21423 0.21873 0.22498 0.22858 0.23076 0.23622 0.24097 0.24385 0.24488 0.25141 0.25497 0.25870 0.26142 0.26366 0.26720 0.27021 0.27110 0.27620 0.27786 0.27978 0.28293 0.28780 0.28952 0.29036 0.29527 0.29619 0.30074 0.30294 0.30553 0.31167 0.31705 0.31898 0.33633 0.34379 0.35473 0.36734 0.37259 0.37920 0.40376 0.40904 0.41591 0.43099 0.44169 0.45269 0.46385 0.47160 0.47946 0.48307 0.49581 0.50260 0.51073 0.51864 0.53160 0.53400 0.54112 0.54594 0.55396 0.55944 0.56987 0.57484 0.58177 0.58762 0.59041 0.59946 0.60311 0.60583 0.61411 0.62426 0.62752 0.64114 0.64487 0.65384 0.65714 0.66578 0.67618 0.68276 0.68598 0.70447 0.71391 0.72291 0.74028 0.77809 0.92730 0.94916 0.95292 0.96402 0.97036 0.98503 0.98757 0.99434 0.99931 1.00459 1.00657 1.01742 1.02362 1.02734 1.03126 1.03822 1.04217 1.05137 1.05427 1.05914 1.06151 1.07311 1.07747 1.08210 1.08336 1.08723 1.09357 1.09808 1.09939 1.10445 1.10852 1.10928 1.11802 1.12121 1.12854 1.13776 1.14610 1.15136 1.15561 1.16824 1.17038 1.18836 1.20791 1.21932 1.22659 1.23804 1.25254 1.26473 1.27040 1.27525 1.29179 1.29468 1.29962 1.30166 1.30680 1.31926 1.32514 1.32892 1.33150 1.33920 1.35728 1.35729 1.36160 1.36750 1.38031 1.38558 1.39180 1.39741 1.40471 1.41459 1.41677 1.42942 1.44126 1.44230 1.46884 1.46946 1.47539 1.47960 1.49307 1.50484 1.50865 1.51038 1.52383 1.53835 1.54357 1.54693 1.57255 1.57886 1.58224 1.58666 1.59638 1.59928 1.60825 1.63087 1.63761 1.64491 1.64635 1.65349 1.66872 1.67009 1.68123 1.68894 1.69970 1.70699 1.72104 1.73556 1.74035 1.74980 1.75074 1.76082 1.78202 1.78690 1.79547 1.80639 1.81610 1.82664 1.84274 1.84856 1.85750 1.89109 2.03370 2.03705 2.04141 2.04773 2.05293 2.06039 2.06354 2.17154 2.19846 2.20000 2.23623 2.27145 2.27564 2.29423 2.31904 2.32847 2.34077 2.34410 2.34813 2.36273 2.36787 2.37717 2.40126 2.42314 2.42969 2.44313 2.45649 2.47132 2.48039 2.50508 2.53722 2.56689 2.56860 2.57231 2.58492 2.58919 2.61111 2.66973 2.69629 2.69882 2.70515 2.71726 2.72372 2.72673 2.73441 2.73891 2.74380 2.75529 2.76166 2.77512 2.78645 2.79651 2.80644 2.82883 2.83713 2.84931 2.86918 2.89263 2.91544 2.94964 3.07004 3.07541 3.08656 3.09086 3.09155 3.09531 3.09807 3.10387 3.10685 3.11008 3.11351 3.11472 3.11863 3.12545 3.13304 3.13753 3.14322 3.14490 3.15275 3.15765 3.16078 3.16496 3.17157 3.17384 3.18047 3.18260 3.19102 3.20268 3.21321 3.22793 3.29156 3.30615 3.30935 3.31519 3.31526 3.32438 3.32769 3.33043 3.34651 3.35045 3.36350 3.37209 3.37809 3.38048 3.39133 3.69061 3.69127 3.69720 3.71188 3.71969 3.72649 3.72811 3.73270 3.73920 3.74354 3.75215 3.77017 3.77606 3.79727 3.86366 3.90306 3.90620 3.91834 3.92057 3.92606 3.93133 3.93606 3.93846 3.94160 3.94876 3.95590 3.97449 3.99317 4.00230 4.01430 5.00520 5.00962 5.01452 5.01860 5.02336 5.03826 5.04879 5.05414 5.06592 5.06866 5.07756 5.08179 5.08877 5.15049 5.21762 5.37647 5.37828 5.39488 5.41356 5.42553 5.43193 5.44516 5.45476 5.46519 5.47190 5.48957 5.49851 5.51786 5.54280 5.59460 5.65023 5.66890 5.67107 5.67265 5.67392 5.67961 5.68139 5.69911 5.71643 5.73691 5.75598 5.76614 5.78118 5.79336 5.81300 49.88039 49.88910 49.90152 49.90590 49.91133 49.91574 49.91900 49.92456 49.93174 49.94041 49.95285 49.96054 49.96669 49.97001 50.00577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.731898 0.315272 0.384363 -0.801902 0.427024 -0.739108 0.428950 0.351076 0.307967 -0.724961 0.395672 -0.770515 0.395911 -0.869185 0.408500 0.469989 -0.856023 0.425850 0.435052 -0.760835 0.414879 0.339761 -0.762505 0.363128 0.387804 -0.695631 0.334372 0.378666 -0.781579 0.388596 0.381707 -0.749030 0.387773 0.368445 -0.759862 0.355262 0.403479 -0.755322 0.415416 0.343469 -0.799293 0.393650 0.368058 0.414542 0.373016 -0.00000 4.9921 -1.8067 0.8060 5.3698 -101.9377 -80.5383 -120.7283 12.2855 -11.0192 -10.5028 -0.8696 20.5298 -19.6602 12.2855 -11.0192 -10.5028 189.9420 -5.3789 54.1553 19.5542 28.2671 -13.8703 -37.1201 -50.9699 -31.1590 -24.6556 -3470.9753 -1926.6247 -1391.8840 279.8416 -197.6983 -118.3033 -168.1684 -109.6159 -42.0510 -583.3298 -968.4493 -686.4881 -100.8341 20.9325 128.6229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF241 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2272758 RMSD=7.031e-09 Dipole=-1.0668211,-1.662365,-0.7494501 Quadrupole=-1.2569606,-15.7419952,16.9989558,5.8910834,-11.3296955,1.6724918 PG=C01 [X(H30O15)] 0 -0.8688377974 -3.3482814608 -0.694634986 0 -2.2389335161 3.2699051701 0.9359855874 0 0.242466878 1.5613155141 -1.426123261 0 0.6862128135 -0.7845336551 2.9719703044 0 1.2362285912 0.0380178897 2.9022821474 0 0.1655998504 3.4238470372 3.0502673305 0 -0.3972506902 3.3437251571 2.2453245258 0 1.0802789909 -1.3234951713 3.6682067942 0 -0.3842751374 3.0982019372 3.773455982 0 -1.2955605796 3.2093175162 0.7407733027 0 -1.1681818898 2.3049716122 0.3833168827 0 0.9981576359 1.8632768842 -1.9729795572 0 1.2097432424 1.0768479893 -2.5158910554 0 -0.9250602317 0.6930091331 -0.3342561659 0 -0.301482468 -0.0492525406 -0.1443045814 0 -1.6481277086 0.3062253998 -0.8803867111 0 0.746031944 -1.3868504301 0.2938230924 0 1.6433622024 -1.2807235597 -0.0944891802 0 0.8302311725 -1.2823339019 1.2656789282 0 2.9440359987 1.6762390833 -0.0639097577 0 2.2522548344 1.8441945973 -0.7513457721 0 3.6267884126 2.343176347 -0.2085016988 0 -3.1223470493 -2.1735305335 0.5364067825 0 -3.8991703008 -2.5792764726 0.9398653235 0 -2.7455571711 -1.5648951794 1.2134060793 0 -1.976172123 -0.2591017528 2.1792681027 0 -1.7204949404 0.2535360009 1.3899486878 0 -1.115733793 -0.5140580351 2.5671031101 0 -2.9203967514 -0.5637759078 -1.7738431014 0 -3.1180499114 -1.174002533 -1.0356356582 0 -2.3031097598 -1.0609610149 -2.3460923315 0 3.1310267419 -0.9567033827 -1.0347003019 0 2.6537426273 -0.8572352508 -1.883631475 0 3.2316946579 -0.0416548438 -0.7045594277 0 1.5045328481 -0.5789821929 -3.2883881308 0 1.8187037468 -0.6384204443 -4.1988926905 0 0.6795157106 -1.1156878835 -3.2499249994 0 -0.8529358073 -2.0032160303 -3.0611708492 0 -0.8433076784 -2.5887386138 -2.2623157586 0 -1.05104518 -2.5794296756 -3.8099842835 0 2.0974361499 1.4861615983 2.6048344534 0 2.36355402 1.5646578675 1.6653188475 0 -1.7158998434 -3.0745566118 -0.2910220303 0 1.4381401508 2.1996763411 2.751803081 0 -0.2192198536 -2.7292438313 -0.2912383506 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8688,-3.3483,-.6946;-2.2389,3.2699,.936;.2425,1.5613,-1.4261;.6862,-.7845,2.972;1.2362,.038,2.9023;.1656,3.4238,3.0503;-.3973,3.3437,2.2453;1.0803,-1.3235,3.6682;-.3843,3.0982,3.7735;-1.2956,3.2093,.7408;-1.1682,2.305,.3833;.9982,1.8633,-1.973;1.2097,1.0768,-2.5159;-.9251,.693,-.3343;-.3015,-.0493,-.1443;-1.6481,.3062,-.8804;.746,-1.3868,.2938;1.6434,-1.2807,-.0945;.8302,-1.2823,1.2657;2.944,1.6762,-.0639;2.2523,1.8442,-.7513;3.6268,2.3432,-.2085;-3.1223,-2.1735,.5364;-3.8992,-2.5793,.9399;-2.7456,-1.5649,1.2134;-1.9762,-.2591,2.1793;-1.7205,.2535,1.3899;-1.1157,-.5141,2.5671;-2.9204,-.5638,-1.7738;-3.1181,-1.174,-1.0356;-2.3031,-1.061,-2.3461;3.131,-.9567,-1.0347;2.6537,-.8572,-1.8836;3.2317,-.0417,-.7046;1.5045,-.579,-3.2884;1.8187,-.6384,-4.1989;.6795,-1.1157,-3.2499;-.8529,-2.0032,-3.0612;-.8433,-2.5887,-2.2623;-1.051,-2.5794,-3.81;2.0974,1.4862,2.6048;2.3636,1.5647,1.6653;-1.7159,-3.0746,-.291;1.4381,2.1997,2.7518;-.2192,-2.7292,-.2912; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF241/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.0926067620 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0494870440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.952444 0.000000 5.086670 3.828340 0.000000 4.736558 5.398165 5.004313 0.000000 5.369929 5.136942 4.695007 0.991950 0.000000 7.807437 3.205568 4.849021 4.241183 3.554150 0.000000 7.324528 2.260888 4.131071 4.329484 3.745337 0.985471 0.000000 5.189721 6.291385 5.914073 0.964631 1.569930 4.873987 5.098101 0.000000 7.858485 3.394183 5.458063 4.106575 3.570673 0.965095 1.547784 4.659120 0.000000 6.726410 0.965262 3.126800 4.985631 4.597741 2.741309 1.757470 5.895835 3.168588 0.000000 5.762886 1.543713 2.411852 4.436772 4.155172 3.184883 2.267249 5.386265 3.568861 0.980735 0.000000 5.681565 4.573777 0.980460 5.617895 5.211183 5.325555 4.683266 6.479602 6.038020 3.799661 3.231138 0.000000 5.217206 5.349610 1.535554 5.818543 5.516926 6.130315 5.512743 6.634868 6.795782 4.629237 3.945659 0.978771 0.000000 4.057717 3.159141 1.819134 3.963643 3.946563 4.483527 3.736190 4.909927 4.790689 2.761298 1.781135 2.784548 3.076402 0.000000 3.392396 3.992186 2.129054 3.350724 3.413775 4.741927 4.151120 4.250671 5.026149 3.519919 2.563576 2.948031 3.029245 0.987868 0.000000 3.741285 3.525856 2.333972 4.634604 4.764455 5.334718 4.534443 5.548864 5.572316 3.343712 2.412940 3.258987 3.381739 0.985234 1.575321 0.000000 2.726181 5.568462 3.450141 2.745694 3.012408 5.574737 5.243453 3.391489 5.788016 5.049022 4.159540 3.970553 3.765545 2.740958 1.754540 3.158682 0.000000 3.308492 6.069787 3.436996 3.250464 3.299314 5.848612 5.569951 3.804835 6.184440 5.430967 4.581516 3.718838 3.407251 3.248061 2.302482 3.737639 0.983489 0.000000 3.316294 5.500123 3.959496 1.783249 2.141643 5.076872 4.885370 2.415856 5.191634 4.996944 4.200116 4.517961 4.473258 3.089146 2.188451 3.642991 0.981079 1.584690 0.000000 6.338898 5.513868 3.027756 4.513284 3.794558 4.524593 4.390589 5.138160 5.274942 4.579522 4.183976 2.732393 3.062557 4.001217 3.676571 4.861228 3.787045 3.230529 3.871580 0.000000 6.058568 5.005049 2.138830 4.819313 4.200426 4.615376 4.271827 5.562394 5.384947 4.083745 3.633065 1.750861 2.188440 3.405073 3.236544 4.194638 3.714934 3.250742 3.983180 0.989615 0.000000 7.269090 6.047758 3.680698 5.342748 4.550331 4.875167 4.818221 5.912534 5.702165 5.087322 4.831506 3.202091 3.573477 4.843366 4.599908 5.694325 4.739640 4.132751 4.810225 0.965331 1.559809 0.000000 2.823793 5.529112 5.396533 4.729314 5.430055 6.961374 6.386443 5.309689 6.765108 5.688055 4.888679 6.290580 6.216791 3.715262 3.596276 3.214003 3.955005 4.889491 4.116910 7.209862 6.832772 8.155143 0.000000 3.527871 6.080241 6.316293 5.326940 6.088812 7.550738 7.003543 5.815131 7.253791 6.350295 5.623515 7.225287 7.170111 4.601801 4.529879 4.087375 4.839127 5.785827 4.914820 8.120742 7.763203 9.065834 0.964812 0.000000 3.216079 4.869181 5.066418 3.934280 4.612619 6.061060 5.538407 4.552070 5.820136 5.011884 4.260637 5.993398 6.044077 3.287491 3.180260 3.014865 3.615042 4.588459 3.587316 6.671428 6.360839 7.609312 0.985259 1.560326 0.000000 4.362171 3.750825 4.608159 2.827145 3.306138 4.348556 3.934173 3.562550 4.043150 3.816075 3.233073 5.531030 5.829180 2.886028 2.871866 3.128689 3.498159 4.394851 3.123708 5.743330 5.558053 6.623176 2.770875 3.258412 1.797203 0.000000 4.247811 3.094082 3.673386 3.061474 3.328035 4.045353 3.468705 3.939774 3.944454 3.055919 2.350903 4.614285 4.951739 1.949034 2.111684 2.272099 3.158499 3.984099 2.980024 5.088776 4.785194 5.959453 2.929910 3.601948 2.094901 0.975291 0.000000 4.328131 4.270890 4.700823 1.866571 2.439028 4.169216 3.937290 2.586521 3.877982 4.151065 3.566315 5.543700 5.811683 3.148214 2.868934 3.583503 3.065247 3.909535 2.463886 5.310495 5.283636 6.193487 3.302132 3.828910 2.364969 0.977636 1.529911 0.000000 3.623128 4.743909 3.826307 5.964823 6.285367 6.978292 6.147238 6.796947 7.114388 4.816599 3.994159 4.613600 4.505590 2.762840 3.127114 1.781526 4.288985 4.915500 4.880802 6.506390 5.796563 7.332551 2.823003 3.519155 3.155387 4.075718 3.480997 4.701393 0.000000 3.146860 4.940491 4.350577 5.539405 5.994659 6.972602 6.211064 6.306699 6.989465 5.068589 4.233045 5.200658 5.097772 2.964265 3.161105 2.091853 4.091930 4.854708 4.571292 6.768827 6.166888 7.651637 1.862899 2.547067 2.312950 3.532214 3.142369 4.174269 0.977954 0.000000 3.164851 5.434386 3.768639 6.106902 6.424960 7.438328 6.641887 6.905653 7.643915 5.364622 4.479647 4.425918 4.115725 3.003817 3.142918 2.108671 4.046310 4.548918 4.786619 6.342961 5.633338 7.163877 3.196523 3.956034 3.622118 4.607467 4.003167 5.084137 0.977602 1.547321 0.000000 4.672709 7.112264 3.851936 4.696825 4.481022 6.683557 6.457630 5.143679 7.205413 6.332670 5.579650 3.658113 3.165531 4.434413 3.660381 4.945616 2.763730 1.789450 3.269777 2.812434 2.949162 3.437672 6.561534 7.480329 6.321243 6.074514 5.557055 5.586045 6.109047 6.252854 5.591105 0.000000 4.475220 6.994413 3.445715 5.239592 5.071074 6.990127 6.633619 5.789309 7.541729 6.246707 5.453963 3.185927 2.495108 4.196624 3.522989 4.567957 2.942985 2.097914 3.663886 3.132754 2.956516 3.741058 6.399409 7.340179 6.264572 6.188782 5.575311 5.842582 5.582938 5.842348 4.982546 0.978968 0.000000 5.267660 6.601938 3.467802 4.533014 4.122807 5.958973 5.773375 5.039126 6.556414 5.757938 5.103826 3.197865 2.936028 4.237389 3.577329 4.895365 2.997472 2.104822 3.344869 1.855893 2.125540 2.467710 6.816065 7.745508 6.459597 5.956981 5.385005 5.461417 6.266116 6.458411 5.862395 0.977978 1.545772 0.000000 4.475429 6.831750 3.105111 6.316960 6.227124 7.615375 7.044600 7.009173 8.182843 6.198861 5.379778 2.819813 1.850791 4.030854 3.664364 4.064644 3.749695 3.273027 4.657136 4.189923 3.587124 4.746439 6.211253 7.146979 6.269086 6.489445 5.742885 6.415356 4.676973 5.176603 3.952008 2.804864 1.836151 3.154042 0.000000 5.181317 7.622756 3.874482 7.261209 7.157062 8.472608 7.892773 7.931321 9.076002 6.993142 6.211416 3.447677 2.479006 4.923044 4.613241 4.891192 4.679238 4.158056 5.590460 4.870534 4.270471 5.299274 7.013815 7.928924 7.140295 7.431413 6.675078 7.375981 5.324050 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2.435323 2.390200 6.733766 7.544547 6.008439 4.735342 4.298177 4.152074 6.654187 6.696521 6.690519 3.773113 4.306370 2.991694 5.465558 6.288036 5.846354 6.739083 6.554462 7.668891 0.979627 0.000000 0.977416 6.483156 5.158969 4.654188 5.347932 7.545429 7.026111 5.153671 7.509737 6.381878 5.449225 5.880246 5.544690 3.849915 3.342838 3.432438 3.041629 3.813280 3.481115 6.658577 6.336581 7.609399 1.864023 2.554810 2.366976 3.754579 3.728523 3.883971 3.154931 2.476405 2.936443 5.341447 5.152348 5.817920 5.057992 5.805139 4.281389 3.092928 2.209850 3.615284 6.612690 6.480087 0.000000 6.926754 4.238331 4.392290 3.085349 2.176277 1.790819 2.221267 3.657950 2.274274 3.540725 3.523312 4.757134 5.390873 4.168756 4.058498 5.128646 4.402710 4.500742 3.834386 3.235730 3.614028 3.684315 6.695593 7.389749 5.834551 4.246282 3.952099 3.731051 6.864036 6.818011 7.114580 5.212121 5.684158 4.492977 6.649005 7.517433 6.898398 7.530206 7.298994 8.490757 0.982535 1.562078 6.857426 0.000000 0.983839 6.447876 4.462064 3.905155 4.469300 7.012437 6.583829 4.397958 7.106906 6.122913 5.167096 5.039991 4.634366 3.494550 2.685277 3.406310 1.753861 2.367727 2.370419 5.428273 5.218834 6.366166 3.069521 3.883316 3.162601 3.910484 3.738608 3.725708 3.766129 3.372850 3.368707 3.862485 3.780747 4.393493 4.071591 4.877954 3.487853 2.932787 2.072287 3.618833 5.614604 5.379259 1.535999 6.025048 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0194,-.8309,1.6498;-2.1054,-1.8921,-2.9269;-.178,1.1979,-1.7465;-1.6435,-1.1824,2.4044;-2.3306,-.5715,2.0323;-4.3797,-1.0438,-.8331;-3.6121,-1.0792,-1.4502;-1.8656,-1.3166,3.3335;-4.4619,-1.94,-.4846;-2.2371,-1.0163,-2.543;-1.4285,-.847,-2.0144;-.2624,2.1639,-1.8916;.5622,2.5212,-1.5038;.0609,-.4879,-1.106;.2383,-.1854,-.1825;.9161,-.8415,-1.4442;.519,.2444,1.4952;.417,1.2121,1.6386;-.2223,-.2026,1.9568;-2.0229,2.6968,.129;-1.4599,2.5268,-.667;-2.5975,3.4356,-.1074;2.1297,-3.1917,.3815;2.3861,-4.1117,.5181;1.1484,-3.1631,.4651;-.6221,-2.8676,.3771;-.5286,-2.1506,-.2774;-.9817,-2.4073,1.1611;2.5045,-1.5279,-1.8681;2.4923,-2.1832,-1.1423;3.0226,-.7781,-1.5146;.3439,2.9999,1.6177;.9915,3.0852,.8886;-.5269,3.0351,1.1739;2.1012,2.9465,-.5678;2.6438,3.6949,-.8445;2.7034,2.1674,-.546;3.6703,.6719,-.5245;3.5348,.1579,.3113;4.6199,.8346,-.5849;-3.3904,.5114,1.2376;-2.9066,1.2561,.8241;2.8378,-1.7103,1.2638;-3.7601,-.009,.4907;2.1249,-.4261,1.7132; 0.3210100 0.2495456 0.2037071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.06D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 524 523 523 523 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22727579027 -1147.22727579 1 1.143315433885e+03 -5.627809364985e+03 1.879208590504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT15853.500S Thu Jul 18 13:50:36 2024 -19.12969 -19.12956 -19.12894 -19.12765 -19.12653 -19.12515 -19.12132 -19.12103 -19.11845 -19.11822 -19.11610 -19.11385 -19.11363 -19.11210 -19.11161 -1.03026 -1.02349 -1.02233 -1.01904 -1.01714 -1.01474 -1.01304 -1.00967 -1.00476 -1.00237 -1.00165 -0.99475 -0.99284 -0.99098 -0.98812 -0.54409 -0.54304 -0.53924 -0.53781 -0.53673 -0.53616 -0.53339 -0.52986 -0.52966 -0.52552 -0.52396 -0.52314 -0.52199 -0.52120 -0.51646 -0.44238 -0.43535 -0.43523 -0.42473 -0.41926 -0.41287 -0.40554 -0.40107 -0.39873 -0.39307 -0.38800 -0.38112 -0.37937 -0.37848 -0.36431 -0.33167 -0.32879 -0.32828 -0.32625 -0.32606 -0.32428 -0.32358 -0.32295 -0.32112 -0.31760 -0.31732 -0.31531 -0.31470 -0.31451 -0.31363 -0.00181 0.02421 0.03107 0.04089 0.05428 0.06337 0.06955 0.07296 0.08548 0.09045 0.09578 0.10505 0.11082 0.11335 0.11530 0.11857 0.12573 0.13015 0.13246 0.14340 0.14372 0.14770 0.15978 0.16158 0.16528 0.16640 0.16886 0.17637 0.17971 0.18244 0.18561 0.18972 0.19659 0.19911 0.20306 0.20813 0.21090 0.21363 0.21423 0.21873 0.22498 0.22858 0.23076 0.23622 0.24097 0.24385 0.24488 0.25141 0.25497 0.25870 0.26142 0.26366 0.26720 0.27021 0.27110 0.27620 0.27786 0.27978 0.28293 0.28780 0.28952 0.29036 0.29527 0.29619 0.30074 0.30294 0.30553 0.31167 0.31705 0.31898 0.33633 0.34379 0.35473 0.36734 0.37259 0.37920 0.40376 0.40904 0.41591 0.43099 0.44169 0.45269 0.46385 0.47160 0.47946 0.48307 0.49581 0.50260 0.51073 0.51864 0.53160 0.53400 0.54112 0.54594 0.55396 0.55944 0.56987 0.57484 0.58177 0.58762 0.59041 0.59946 0.60311 0.60583 0.61411 0.62426 0.62752 0.64114 0.64487 0.65384 0.65714 0.66578 0.67618 0.68276 0.68598 0.70447 0.71391 0.72291 0.74028 0.77809 0.92730 0.94916 0.95292 0.96402 0.97036 0.98503 0.98757 0.99434 0.99931 1.00459 1.00657 1.01742 1.02362 1.02734 1.03126 1.03822 1.04217 1.05137 1.05427 1.05914 1.06151 1.07311 1.07747 1.08210 1.08336 1.08723 1.09357 1.09808 1.09939 1.10445 1.10852 1.10928 1.11802 1.12121 1.12854 1.13776 1.14610 1.15136 1.15561 1.16824 1.17038 1.18836 1.20791 1.21932 1.22659 1.23804 1.25254 1.26473 1.27040 1.27525 1.29179 1.29468 1.29962 1.30166 1.30680 1.31926 1.32514 1.32892 1.33150 1.33920 1.35728 1.35729 1.36160 1.36750 1.38031 1.38558 1.39180 1.39741 1.40471 1.41459 1.41677 1.42942 1.44126 1.44230 1.46884 1.46946 1.47539 1.47960 1.49307 1.50484 1.50865 1.51038 1.52383 1.53835 1.54357 1.54693 1.57255 1.57886 1.58224 1.58666 1.59638 1.59928 1.60825 1.63087 1.63761 1.64491 1.64635 1.65349 1.66872 1.67009 1.68123 1.68894 1.69970 1.70699 1.72104 1.73556 1.74035 1.74980 1.75074 1.76082 1.78202 1.78690 1.79547 1.80639 1.81610 1.82664 1.84274 1.84856 1.85750 1.89109 2.03370 2.03705 2.04141 2.04773 2.05293 2.06039 2.06354 2.17154 2.19846 2.20000 2.23623 2.27145 2.27564 2.29423 2.31904 2.32847 2.34077 2.34410 2.34813 2.36273 2.36787 2.37717 2.40126 2.42314 2.42969 2.44313 2.45649 2.47132 2.48039 2.50508 2.53722 2.56689 2.56860 2.57231 2.58492 2.58919 2.61111 2.66973 2.69629 2.69882 2.70515 2.71726 2.72372 2.72673 2.73441 2.73891 2.74380 2.75529 2.76166 2.77512 2.78645 2.79651 2.80644 2.82883 2.83713 2.84931 2.86918 2.89263 2.91544 2.94964 3.07004 3.07541 3.08656 3.09086 3.09155 3.09531 3.09807 3.10387 3.10685 3.11008 3.11351 3.11472 3.11863 3.12545 3.13304 3.13753 3.14322 3.14490 3.15275 3.15765 3.16078 3.16496 3.17157 3.17384 3.18047 3.18260 3.19102 3.20268 3.21321 3.22793 3.29156 3.30615 3.30935 3.31519 3.31526 3.32438 3.32769 3.33043 3.34651 3.35045 3.36350 3.37209 3.37809 3.38048 3.39133 3.69061 3.69127 3.69720 3.71188 3.71969 3.72649 3.72811 3.73270 3.73920 3.74354 3.75215 3.77017 3.77606 3.79727 3.86366 3.90306 3.90620 3.91834 3.92057 3.92606 3.93133 3.93606 3.93846 3.94160 3.94876 3.95590 3.97449 3.99317 4.00230 4.01430 5.00520 5.00962 5.01452 5.01860 5.02336 5.03826 5.04879 5.05414 5.06592 5.06866 5.07756 5.08179 5.08877 5.15049 5.21762 5.37647 5.37828 5.39488 5.41356 5.42553 5.43193 5.44516 5.45476 5.46519 5.47190 5.48957 5.49851 5.51786 5.54280 5.59460 5.65023 5.66890 5.67107 5.67265 5.67392 5.67961 5.68139 5.69911 5.71643 5.73691 5.75598 5.76614 5.78118 5.79336 5.81300 49.88039 49.88910 49.90152 49.90590 49.91133 49.91574 49.91900 49.92456 49.93174 49.94041 49.95285 49.96054 49.96669 49.97001 50.00577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.731898 0.315272 0.384363 -0.801902 0.427024 -0.739108 0.428950 0.351076 0.307967 -0.724961 0.395672 -0.770515 0.395911 -0.869185 0.408500 0.469989 -0.856023 0.425850 0.435052 -0.760835 0.414879 0.339761 -0.762505 0.363128 0.387804 -0.695631 0.334372 0.378666 -0.781579 0.388596 0.381707 -0.749030 0.387773 0.368445 -0.759862 0.355262 0.403479 -0.755322 0.415416 0.343469 -0.799293 0.393650 0.368058 0.414542 0.373016 -0.00000 4.9921 -1.8067 0.8060 5.3698 -101.9377 -80.5383 -120.7283 12.2855 -11.0192 -10.5028 -0.8696 20.5298 -19.6602 12.2855 -11.0192 -10.5028 189.9420 -5.3789 54.1553 19.5542 28.2671 -13.8703 -37.1201 -50.9699 -31.1590 -24.6556 -3470.9753 -1926.6247 -1391.8840 279.8416 -197.6983 -118.3033 -168.1684 -109.6159 -42.0510 -583.3298 -968.4493 -686.4881 -100.8341 20.9325 128.6229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF241water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2272758 RMSD=7.031e-09 Dipole=-1.0668211,-1.662365,-0.7494501 Quadrupole=-1.2569606,-15.7419952,16.9989558,5.8910834,-11.3296955,1.6724918 PG=C01 [X(H30O15)] 0 -0.8688377974 -3.3482814608 -0.694634986 0 -2.2389335161 3.2699051701 0.9359855874 0 0.242466878 1.5613155141 -1.426123261 0 0.6862128135 -0.7845336551 2.9719703044 0 1.2362285912 0.0380178897 2.9022821474 0 0.1655998504 3.4238470372 3.0502673305 0 -0.3972506902 3.3437251571 2.2453245258 0 1.0802789909 -1.3234951713 3.6682067942 0 -0.3842751374 3.0982019372 3.773455982 0 -1.2955605796 3.2093175162 0.7407733027 0 -1.1681818898 2.3049716122 0.3833168827 0 0.9981576359 1.8632768842 -1.9729795572 0 1.2097432424 1.0768479893 -2.5158910554 0 -0.9250602317 0.6930091331 -0.3342561659 0 -0.301482468 -0.0492525406 -0.1443045814 0 -1.6481277086 0.3062253998 -0.8803867111 0 0.746031944 -1.3868504301 0.2938230924 0 1.6433622024 -1.2807235597 -0.0944891802 0 0.8302311725 -1.2823339019 1.2656789282 0 2.9440359987 1.6762390833 -0.0639097577 0 2.2522548344 1.8441945973 -0.7513457721 0 3.6267884126 2.343176347 -0.2085016988 0 -3.1223470493 -2.1735305335 0.5364067825 0 -3.8991703008 -2.5792764726 0.9398653235 0 -2.7455571711 -1.5648951794 1.2134060793 0 -1.976172123 -0.2591017528 2.1792681027 0 -1.7204949404 0.2535360009 1.3899486878 0 -1.115733793 -0.5140580351 2.5671031101 0 -2.9203967514 -0.5637759078 -1.7738431014 0 -3.1180499114 -1.174002533 -1.0356356582 0 -2.3031097598 -1.0609610149 -2.3460923315 0 3.1310267419 -0.9567033827 -1.0347003019 0 2.6537426273 -0.8572352508 -1.883631475 0 3.2316946579 -0.0416548438 -0.7045594277 0 1.5045328481 -0.5789821929 -3.2883881308 0 1.8187037468 -0.6384204443 -4.1988926905 0 0.6795157106 -1.1156878835 -3.2499249994 0 -0.8529358073 -2.0032160303 -3.0611708492 0 -0.8433076784 -2.5887386138 -2.2623157586 0 -1.05104518 -2.5794296756 -3.8099842835 0 2.0974361499 1.4861615983 2.6048344534 0 2.36355402 1.5646578675 1.6653188475 0 -1.7158998434 -3.0745566118 -0.2910220303 0 1.4381401508 2.1996763411 2.751803081 0 -0.2192198536 -2.7292438313 -0.2912383506 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8688,-3.3483,-.6946;-2.2389,3.2699,.936;.2425,1.5613,-1.4261;.6862,-.7845,2.972;1.2362,.038,2.9023;.1656,3.4238,3.0503;-.3973,3.3437,2.2453;1.0803,-1.3235,3.6682;-.3843,3.0982,3.7735;-1.2956,3.2093,.7408;-1.1682,2.305,.3833;.9982,1.8633,-1.973;1.2097,1.0768,-2.5159;-.9251,.693,-.3343;-.3015,-.0493,-.1443;-1.6481,.3062,-.8804;.746,-1.3868,.2938;1.6434,-1.2807,-.0945;.8302,-1.2823,1.2657;2.944,1.6762,-.0639;2.2523,1.8442,-.7513;3.6268,2.3432,-.2085;-3.1223,-2.1735,.5364;-3.8992,-2.5793,.9399;-2.7456,-1.5649,1.2134;-1.9762,-.2591,2.1793;-1.7205,.2535,1.3899;-1.1157,-.5141,2.5671;-2.9204,-.5638,-1.7738;-3.1181,-1.174,-1.0356;-2.3031,-1.061,-2.3461;3.131,-.9567,-1.0347;2.6537,-.8572,-1.8836;3.2317,-.0417,-.7046;1.5045,-.579,-3.2884;1.8187,-.6384,-4.1989;.6795,-1.1157,-3.2499;-.8529,-2.0032,-3.0612;-.8433,-2.5887,-2.2623;-1.051,-2.5794,-3.81;2.0974,1.4862,2.6048;2.3636,1.5647,1.6653;-1.7159,-3.0746,-.291;1.4381,2.1997,2.7518;-.2192,-2.7292,-.2912; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF241/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1458.0926067620 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0494870440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.952444 0.000000 5.086670 3.828340 0.000000 4.736558 5.398165 5.004313 0.000000 5.369929 5.136942 4.695007 0.991950 0.000000 7.807437 3.205568 4.849021 4.241183 3.554150 0.000000 7.324528 2.260888 4.131071 4.329484 3.745337 0.985471 0.000000 5.189721 6.291385 5.914073 0.964631 1.569930 4.873987 5.098101 0.000000 7.858485 3.394183 5.458063 4.106575 3.570673 0.965095 1.547784 4.659120 0.000000 6.726410 0.965262 3.126800 4.985631 4.597741 2.741309 1.757470 5.895835 3.168588 0.000000 5.762886 1.543713 2.411852 4.436772 4.155172 3.184883 2.267249 5.386265 3.568861 0.980735 0.000000 5.681565 4.573777 0.980460 5.617895 5.211183 5.325555 4.683266 6.479602 6.038020 3.799661 3.231138 0.000000 5.217206 5.349610 1.535554 5.818543 5.516926 6.130315 5.512743 6.634868 6.795782 4.629237 3.945659 0.978771 0.000000 4.057717 3.159141 1.819134 3.963643 3.946563 4.483527 3.736190 4.909927 4.790689 2.761298 1.781135 2.784548 3.076402 0.000000 3.392396 3.992186 2.129054 3.350724 3.413775 4.741927 4.151120 4.250671 5.026149 3.519919 2.563576 2.948031 3.029245 0.987868 0.000000 3.741285 3.525856 2.333972 4.634604 4.764455 5.334718 4.534443 5.548864 5.572316 3.343712 2.412940 3.258987 3.381739 0.985234 1.575321 0.000000 2.726181 5.568462 3.450141 2.745694 3.012408 5.574737 5.243453 3.391489 5.788016 5.049022 4.159540 3.970553 3.765545 2.740958 1.754540 3.158682 0.000000 3.308492 6.069787 3.436996 3.250464 3.299314 5.848612 5.569951 3.804835 6.184440 5.430967 4.581516 3.718838 3.407251 3.248061 2.302482 3.737639 0.983489 0.000000 3.316294 5.500123 3.959496 1.783249 2.141643 5.076872 4.885370 2.415856 5.191634 4.996944 4.200116 4.517961 4.473258 3.089146 2.188451 3.642991 0.981079 1.584690 0.000000 6.338898 5.513868 3.027756 4.513284 3.794558 4.524593 4.390589 5.138160 5.274942 4.579522 4.183976 2.732393 3.062557 4.001217 3.676571 4.861228 3.787045 3.230529 3.871580 0.000000 6.058568 5.005049 2.138830 4.819313 4.200426 4.615376 4.271827 5.562394 5.384947 4.083745 3.633065 1.750861 2.188440 3.405073 3.236544 4.194638 3.714934 3.250742 3.983180 0.989615 0.000000 7.269090 6.047758 3.680698 5.342748 4.550331 4.875167 4.818221 5.912534 5.702165 5.087322 4.831506 3.202091 3.573477 4.843366 4.599908 5.694325 4.739640 4.132751 4.810225 0.965331 1.559809 0.000000 2.823793 5.529112 5.396533 4.729314 5.430055 6.961374 6.386443 5.309689 6.765108 5.688055 4.888679 6.290580 6.216791 3.715262 3.596276 3.214003 3.955005 4.889491 4.116910 7.209862 6.832772 8.155143 0.000000 3.527871 6.080241 6.316293 5.326940 6.088812 7.550738 7.003543 5.815131 7.253791 6.350295 5.623515 7.225287 7.170111 4.601801 4.529879 4.087375 4.839127 5.785827 4.914820 8.120742 7.763203 9.065834 0.964812 0.000000 3.216079 4.869181 5.066418 3.934280 4.612619 6.061060 5.538407 4.552070 5.820136 5.011884 4.260637 5.993398 6.044077 3.287491 3.180260 3.014865 3.615042 4.588459 3.587316 6.671428 6.360839 7.609312 0.985259 1.560326 0.000000 4.362171 3.750825 4.608159 2.827145 3.306138 4.348556 3.934173 3.562550 4.043150 3.816075 3.233073 5.531030 5.829180 2.886028 2.871866 3.128689 3.498159 4.394851 3.123708 5.743330 5.558053 6.623176 2.770875 3.258412 1.797203 0.000000 4.247811 3.094082 3.673386 3.061474 3.328035 4.045353 3.468705 3.939774 3.944454 3.055919 2.350903 4.614285 4.951739 1.949034 2.111684 2.272099 3.158499 3.984099 2.980024 5.088776 4.785194 5.959453 2.929910 3.601948 2.094901 0.975291 0.000000 4.328131 4.270890 4.700823 1.866571 2.439028 4.169216 3.937290 2.586521 3.877982 4.151065 3.566315 5.543700 5.811683 3.148214 2.868934 3.583503 3.065247 3.909535 2.463886 5.310495 5.283636 6.193487 3.302132 3.828910 2.364969 0.977636 1.529911 0.000000 3.623128 4.743909 3.826307 5.964823 6.285367 6.978292 6.147238 6.796947 7.114388 4.816599 3.994159 4.613600 4.505590 2.762840 3.127114 1.781526 4.288985 4.915500 4.880802 6.506390 5.796563 7.332551 2.823003 3.519155 3.155387 4.075718 3.480997 4.701393 0.000000 3.146860 4.940491 4.350577 5.539405 5.994659 6.972602 6.211064 6.306699 6.989465 5.068589 4.233045 5.200658 5.097772 2.964265 3.161105 2.091853 4.091930 4.854708 4.571292 6.768827 6.166888 7.651637 1.862899 2.547067 2.312950 3.532214 3.142369 4.174269 0.977954 0.000000 3.164851 5.434386 3.768639 6.106902 6.424960 7.438328 6.641887 6.905653 7.643915 5.364622 4.479647 4.425918 4.115725 3.003817 3.142918 2.108671 4.046310 4.548918 4.786619 6.342961 5.633338 7.163877 3.196523 3.956034 3.622118 4.607467 4.003167 5.084137 0.977602 1.547321 0.000000 4.672709 7.112264 3.851936 4.696825 4.481022 6.683557 6.457630 5.143679 7.205413 6.332670 5.579650 3.658113 3.165531 4.434413 3.660381 4.945616 2.763730 1.789450 3.269777 2.812434 2.949162 3.437672 6.561534 7.480329 6.321243 6.074514 5.557055 5.586045 6.109047 6.252854 5.591105 0.000000 4.475220 6.994413 3.445715 5.239592 5.071074 6.990127 6.633619 5.789309 7.541729 6.246707 5.453963 3.185927 2.495108 4.196624 3.522989 4.567957 2.942985 2.097914 3.663886 3.132754 2.956516 3.741058 6.399409 7.340179 6.264572 6.188782 5.575311 5.842582 5.582938 5.842348 4.982546 0.978968 0.000000 5.267660 6.601938 3.467802 4.533014 4.122807 5.958973 5.773375 5.039126 6.556414 5.757938 5.103826 3.197865 2.936028 4.237389 3.577329 4.895365 2.997472 2.104822 3.344869 1.855893 2.125540 2.467710 6.816065 7.745508 6.459597 5.956981 5.385005 5.461417 6.266116 6.458411 5.862395 0.977978 1.545772 0.000000 4.475429 6.831750 3.105111 6.316960 6.227124 7.615375 7.044600 7.009173 8.182843 6.198861 5.379778 2.819813 1.850791 4.030854 3.664364 4.064644 3.749695 3.273027 4.657136 4.189923 3.587124 4.746439 6.211253 7.146979 6.269086 6.489445 5.742885 6.415356 4.676973 5.176603 3.952008 2.804864 1.836151 3.154042 0.000000 5.181317 7.622756 3.874482 7.261209 7.157062 8.472608 7.892773 7.931321 9.076002 6.993142 6.211416 3.447677 2.479006 4.923044 4.613241 4.891192 4.679238 4.158056 5.590460 4.870534 4.270471 5.299274 7.013815 7.928924 7.140295 7.431413 6.675078 7.375981 5.324050 5.887663 4.538806 3.440292 2.470952 3.816155 0.965015 0.000000 3.729796 6.728493 3.268579 6.230705 6.284156 7.782282 7.158461 6.932845 8.259322 6.207437 5.321216 3.256740 2.372164 3.787766 3.427028 3.613097 3.554730 3.303485 4.521191 4.803499 4.180587 5.468127 5.468958 6.376582 5.643956 6.104306 5.400301 6.117409 3.929732 4.396360 3.117044 3.307930 2.414773 3.761124 0.984980 1.557586 0.000000 2.722122 6.760478 4.071753 6.344522 6.640332 8.236510 7.546941 7.034477 8.541442 6.466931 5.524885 4.422723 3.746835 3.835479 3.553897 3.274396 3.767305 3.943945 4.698335 6.077743 5.457112 6.862709 4.256971 5.061589 4.695333 5.636115 5.065378 5.827875 2.829063 3.149782 1.871413 4.590613 3.872553 5.107401 2.763644 3.208541 1.780939 0.000000 1.742177 6.819136 4.370477 5.743896 6.156086 8.086570 7.464041 6.361771 8.305573 6.545268 5.572550 4.826505 4.209019 3.807094 3.350901 3.307307 3.241046 3.548789 4.117544 6.112855 5.613950 6.965895 3.633079 4.426325 4.092365 5.141815 4.710310 5.263250 2.941663 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2.435323 2.390200 6.733766 7.544547 6.008439 4.735342 4.298177 4.152074 6.654187 6.696521 6.690519 3.773113 4.306370 2.991694 5.465558 6.288036 5.846354 6.739083 6.554462 7.668891 0.979627 0.000000 0.977416 6.483156 5.158969 4.654188 5.347932 7.545429 7.026111 5.153671 7.509737 6.381878 5.449225 5.880246 5.544690 3.849915 3.342838 3.432438 3.041629 3.813280 3.481115 6.658577 6.336581 7.609399 1.864023 2.554810 2.366976 3.754579 3.728523 3.883971 3.154931 2.476405 2.936443 5.341447 5.152348 5.817920 5.057992 5.805139 4.281389 3.092928 2.209850 3.615284 6.612690 6.480087 0.000000 6.926754 4.238331 4.392290 3.085349 2.176277 1.790819 2.221267 3.657950 2.274274 3.540725 3.523312 4.757134 5.390873 4.168756 4.058498 5.128646 4.402710 4.500742 3.834386 3.235730 3.614028 3.684315 6.695593 7.389749 5.834551 4.246282 3.952099 3.731051 6.864036 6.818011 7.114580 5.212121 5.684158 4.492977 6.649005 7.517433 6.898398 7.530206 7.298994 8.490757 0.982535 1.562078 6.857426 0.000000 0.983839 6.447876 4.462064 3.905155 4.469300 7.012437 6.583829 4.397958 7.106906 6.122913 5.167096 5.039991 4.634366 3.494550 2.685277 3.406310 1.753861 2.367727 2.370419 5.428273 5.218834 6.366166 3.069521 3.883316 3.162601 3.910484 3.738608 3.725708 3.766129 3.372850 3.368707 3.862485 3.780747 4.393493 4.071591 4.877954 3.487853 2.932787 2.072287 3.618833 5.614604 5.379259 1.535999 6.025048 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0194,-.8309,1.6498;-2.1054,-1.8921,-2.9269;-.178,1.1979,-1.7465;-1.6435,-1.1824,2.4044;-2.3306,-.5715,2.0323;-4.3797,-1.0438,-.8331;-3.6121,-1.0792,-1.4502;-1.8656,-1.3166,3.3335;-4.4619,-1.94,-.4846;-2.2371,-1.0163,-2.543;-1.4285,-.847,-2.0144;-.2624,2.1639,-1.8916;.5622,2.5212,-1.5038;.0609,-.4879,-1.106;.2383,-.1854,-.1825;.9161,-.8415,-1.4442;.519,.2444,1.4952;.417,1.2121,1.6386;-.2223,-.2026,1.9568;-2.0229,2.6968,.129;-1.4599,2.5268,-.667;-2.5975,3.4356,-.1074;2.1297,-3.1917,.3815;2.3861,-4.1117,.5181;1.1484,-3.1631,.4651;-.6221,-2.8676,.3771;-.5286,-2.1506,-.2774;-.9817,-2.4073,1.1611;2.5045,-1.5279,-1.8681;2.4923,-2.1832,-1.1423;3.0226,-.7781,-1.5146;.3439,2.9999,1.6177;.9915,3.0852,.8886;-.5269,3.0351,1.1739;2.1012,2.9465,-.5678;2.6438,3.6949,-.8445;2.7034,2.1674,-.546;3.6703,.6719,-.5245;3.5348,.1579,.3113;4.6199,.8346,-.5849;-3.3904,.5114,1.2376;-2.9066,1.2561,.8241;2.8378,-1.7103,1.2638;-3.7601,-.009,.4907;2.1249,-.4261,1.7132; 0.3210100 0.2495456 0.2037071 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 4.11D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 938 934 934 934 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23906464518 -1147.26707665668 -0.028012011497 -1147.26718910274 -0.000112446068 -1147.26720929109 -0.000020188342 -1147.26721996175 -0.000010670665 -1147.26722004510 -0.000000083348 -1147.26722007340 -0.000000028305 -1147.26722007388 -0.000000000479 -1147.26722007 8 1.143211994756e+03 -5.628150875013e+03 1.879613595377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.60039 1.60452 1.61288 1.62172 1.62466 1.63815 1.65407 1.66000 1.67299 1.67750 1.69490 1.70665 1.71874 1.72765 1.74929 1.75654 1.76867 1.77969 1.79227 1.80296 1.81888 1.83234 1.84491 1.84674 1.86974 1.90391 1.92756 1.92942 1.94782 1.96427 1.97113 2.00781 2.00928 2.01763 2.04176 2.05811 2.07059 2.09750 2.11490 2.12470 2.14490 2.16672 2.17636 2.21286 2.21795 2.22634 2.24236 2.24901 2.25603 2.26364 2.28130 2.28667 2.28829 2.29825 2.31416 2.32922 2.35562 2.36251 2.37105 2.39272 2.46060 2.69741 2.71081 2.73197 2.73561 2.74468 2.74900 2.76645 2.76738 2.77163 2.78596 2.79145 2.80383 2.80668 2.82410 2.83104 2.83423 2.86325 2.87843 2.88152 2.89633 2.91032 2.91673 2.93064 2.93778 2.98808 3.00712 3.01804 3.06082 3.08318 3.11201 3.12851 3.13778 3.15149 3.16194 3.16378 3.17432 3.18341 3.19630 3.20401 3.20543 3.21569 3.22851 3.24118 3.25038 3.25763 3.26650 3.28010 3.28503 3.30291 3.30985 3.31905 3.32651 3.32827 3.34152 3.34635 3.35178 3.35407 3.35787 3.36209 3.37514 3.38248 3.38757 3.39621 3.40159 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4.91417 4.91831 4.92644 4.94080 4.94699 5.03073 5.03136 5.03952 5.04225 5.04951 5.06670 5.07050 5.08280 5.09552 5.11710 5.13223 5.14942 5.16405 5.16731 5.17114 5.18104 5.18641 5.19594 5.20754 5.21116 5.22096 5.22524 5.24034 5.24968 5.25233 5.25974 5.27080 5.27542 5.28113 5.28957 5.29686 5.30002 5.30233 5.30720 5.31602 5.32839 5.33811 5.34202 5.34773 5.35152 5.35822 5.36744 5.37167 5.37208 5.37677 5.38424 5.38907 5.39066 5.39829 5.40168 5.41121 5.41462 5.42139 5.42330 5.42838 5.43272 5.43762 5.44155 5.44702 5.45465 5.45563 5.46411 5.46997 5.47773 5.47998 5.48999 5.50241 5.52657 5.52930 5.54025 5.54588 5.56057 5.56577 5.57113 5.57295 5.57984 5.58242 5.58372 5.58875 5.59242 5.60004 5.60372 5.60910 5.61192 5.61655 5.62038 5.62683 5.62901 5.63396 5.63896 5.65127 5.65779 5.66443 5.67434 5.68662 5.70178 5.71318 5.72927 5.73222 5.74103 5.74390 5.74740 5.75199 5.76712 5.77562 5.78668 5.79985 5.81135 5.83326 5.86387 5.87344 5.88718 5.90537 5.92211 5.93849 5.94173 5.96283 5.96807 5.97792 6.01372 6.05411 6.93587 6.94845 6.95693 6.96521 6.97142 6.97764 6.98311 6.98988 6.99525 7.00324 7.00704 7.01422 7.01849 7.02180 7.03025 7.03451 7.04042 7.04705 7.05785 7.06346 7.07504 7.08055 7.09057 7.09305 7.10091 7.12516 7.13901 7.14755 7.15225 7.20623 14.36937 14.37575 14.37765 14.38307 14.38423 14.38668 14.38838 14.38929 14.39354 14.39582 14.39766 14.39974 14.40152 14.40462 14.40554 14.40914 14.41218 14.41448 14.41685 14.42058 14.42215 14.42869 14.43009 14.43127 14.43575 14.44380 14.44470 14.45000 14.45228 14.45805 14.45962 14.46436 14.46969 14.47716 14.48811 14.49425 14.49569 14.49917 14.50513 14.51584 14.52881 14.53220 14.53577 14.57032 14.65052 14.66701 14.67412 14.67645 14.67861 14.68310 14.68430 14.69039 14.69341 14.69710 14.69980 14.70431 14.72238 14.72560 14.73678 14.82016 15.05297 15.05810 15.06292 15.06457 15.06905 15.07144 15.07195 15.07390 15.07715 15.08437 15.08648 15.09283 15.09383 15.09848 15.10474 50.01534 50.01819 50.02484 50.03258 50.03678 50.04622 50.04879 50.06062 50.06645 50.07303 50.07626 50.09623 50.10207 50.11105 50.15848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.862727 0.294950 0.431042 -0.804104 0.501586 -0.794393 0.504574 0.306547 0.288779 -0.802028 0.485509 -0.853225 0.411478 -0.957866 0.508246 0.511550 -0.876599 0.456472 0.444596 -0.773432 0.478166 0.296721 -0.733555 0.320669 0.433362 -0.765079 0.383717 0.367968 -0.863995 0.404524 0.413423 -0.852568 0.423806 0.407979 -0.746126 0.307609 0.457089 -0.779582 0.485642 0.299785 -0.903926 0.440156 0.379366 0.469675 0.454220 -0.00000 4.8264 -1.7099 0.7697 5.1779 -100.5479 -80.0485 -118.8015 11.7792 -10.7560 -10.1873 -0.7486 19.7508 -19.0022 11.7792 -10.7560 -10.1873 183.2862 -6.1864 52.5391 19.6879 28.4130 -13.3004 -36.5793 -49.0614 -29.9056 -23.7258 -3427.3933 -1915.4337 -1374.7365 271.0729 -190.6774 -116.7088 -164.3209 -106.9758 -39.1053 -585.3023 -953.7511 -677.4676 -100.1795 19.0819 124.1924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF241 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2672201 RMSD=7.577e-09 Dipole=-1.02121,-1.6024001,-0.7344333 Quadrupole=-1.2141183,-15.2424386,16.4565569,5.7641192,-10.8463085,1.6104119 PG=C01 [X(H30O15)] 0 -0.8688377974 -3.3482814608 -0.694634986 0 -2.2389335161 3.2699051701 0.9359855874 0 0.242466878 1.5613155141 -1.426123261 0 0.6862128135 -0.7845336551 2.9719703044 0 1.2362285912 0.0380178897 2.9022821474 0 0.1655998504 3.4238470372 3.0502673305 0 -0.3972506902 3.3437251571 2.2453245258 0 1.0802789909 -1.3234951713 3.6682067942 0 -0.3842751374 3.0982019372 3.773455982 0 -1.2955605796 3.2093175162 0.7407733027 0 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-0.0416548438 -0.7045594277 0 1.5045328481 -0.5789821929 -3.2883881308 0 1.8187037468 -0.6384204443 -4.1988926905 0 0.6795157106 -1.1156878835 -3.2499249994 0 -0.8529358073 -2.0032160303 -3.0611708492 0 -0.8433076784 -2.5887386138 -2.2623157586 0 -1.05104518 -2.5794296756 -3.8099842835 0 2.0974361499 1.4861615983 2.6048344534 0 2.36355402 1.5646578675 1.6653188475 0 -1.7158998434 -3.0745566118 -0.2910220303 0 1.4381401508 2.1996763411 2.751803081 0 -0.2192198536 -2.7292438313 -0.2912383506