Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF327 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:3.1991,.8043,.3714;-2.2695,3.2501,.4711;-.4469,4.2642,-.7007;3.8788,-2.8578,-1.1191;3.1616,-3.4548,-1.354;3.0996,-.4696,-2.1817;3.0993,.057,-1.3636;3.6432,-2.0106,-1.5633;2.1603,-.6953,-2.327;-3.1691,2.9143,.6568;-3.6719,3.6716,.9725;-.5357,3.5795,-.0301;-.4463,2.7321,-.5154;-3.2196,1.0352,-1.5589;-3.4034,1.7103,-.8874;-3.3675,.1842,-1.0981;-1.1253,-2.7095,-.6674;-.6312,-2.2115,-1.3454;-.5609,-2.6514,.1263;-3.0103,.4729,2.052;-3.1262,1.3454,1.6311;-3.2361,-.1691,1.3545;-3.3435,-1.3027,-.1119;-4.0861,-1.9058,-.213;-2.5299,-1.8316,-.3113;3.0974,-1.8286,1.3159;3.3992,-2.282,.4997;3.1247,-.8815,1.0741;-.5293,1.0232,-1.0775;-1.4883,1.0219,-1.3072;-.486,.6721,-.1561;.5122,-2.3052,1.5613;.3799,-2.7668,2.3952;1.4953,-2.1715,1.4715;-.3579,.2613,1.5361;-.0828,-.6791,1.6112;-1.2981,.3157,1.8253;.3953,-1.1004,-2.4194;.0641,-.2797,-1.978;.063,-1.0542,-3.3219;1.4381,2.2813,1.7765;.7826,1.5536,1.8364;4.074,1.1615,.5516;.9995,2.9225,1.1986;2.5675,1.4009,.8423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372144/Gau-236301.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372144/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF327/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/ CONF327 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 28 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 29 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 42 39 40 42 44 45 1.8917 1.828 0.9621 0.9882 0.9781 1.8345 0.9625 0.9623 0.9851 1.7838 0.973 1.7472 0.9769 1.8132 0.9623 1.972 1.8473 0.9806 1.8009 0.9698 0.979 1.7495 1.7843 0.9756 0.9756 1.6943 1.8552 1.8251 0.9756 0.9746 1.7343 1.8566 0.962 0.9907 0.9812 0.9778 1.6458 0.9861 0.987 1.6913 1.7461 0.9623 0.9962 1.7323 0.9826 0.9852 1.7495 0.989 0.9628 0.9813 0.9682 1.7097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 28 28 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 13 13 13 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 28 43 45 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 42 37 42 42 18 39 40 39 40 40 44 45 45 89.2046 111.4961 129.9272 107.9004 110.3399 105.5357 104.1907 102.7969 93.8586 100.364 104.4631 98.5101 105.8198 99.8023 111.7398 132.4806 120.4964 84.1018 113.9072 93.7971 105.1554 104.5131 95.3506 94.3149 160.8507 104.0067 107.5405 106.127 104.6428 98.1621 94.3283 85.9022 117.0 110.163 120.689 115.9419 106.1476 103.4897 106.3646 104.6121 96.8179 92.5328 151.7627 105.0522 102.4884 101.9803 120.6331 122.3318 89.929 106.1545 112.2158 102.45 108.6421 101.6259 92.3153 107.3083 120.7514 122.071 130.0059 96.7672 111.9031 93.0529 112.3594 105.2466 102.9989 95.3245 108.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 1 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 1 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 45 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 45 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 41 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 41 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 14 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.4227 175.1408 177.7106 182.5382 169.6079 174.0082 173.0791 173.3512 169.1168 178.948 170.6738 171.7015 176.2505 177.7595 175.8275 174.4575 173.729 178.7301 175.7148 180.1087 177.0497 188.9078 174.8963 185.2939 165.2947 177.2482 173.476 183.2556 184.7784 182.6499 179.5817 179.2395 180.7826 176.3261 172.825 181.1378 175.4987 187.7264 173.901 193.0258 172.9025 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 28 28 43 43 45 45 7 7 43 43 45 45 7 7 28 28 43 43 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 19 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 13 13 13 30 30 30 39 39 39 13 13 13 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 6 6 6 6 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 15 15 15 20 20 20 20 20 20 29 29 29 29 29 29 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 8 9 8 9 8 9 27 34 27 34 27 34 42 44 42 44 42 44 7 9 7 9 28 34 28 34 18 39 40 18 39 40 3 13 3 13 3 13 14 14 14 22 37 22 37 22 37 30 31 39 30 31 39 10 10 22 24 25 22 24 25 13 31 39 13 31 39 16 22 24 16 22 24 33 34 36 33 34 36 9 39 40 9 39 40 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 18 40 9 18 40 9 18 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 45 -20.5188 79.4191 87.164 -172.8981 -134.604 -34.6661 21.3292 -88.2082 -90.1302 160.3324 153.383 43.8456 65.3049 -39.9685 -38.3385 -143.6119 -153.4078 101.3189 121.7846 15.8759 18.6957 -87.213 -123.3516 -15.5666 -18.6024 89.1825 -68.3079 30.1872 139.6297 33.8978 132.3929 -118.1646 -57.6281 -164.4814 81.8515 -25.0019 166.8487 59.9953 45.2286 167.4589 -65.8735 -104.7418 -9.4777 129.5082 -135.2277 -7.064 88.2001 31.2159 -73.7719 168.8397 -83.3517 171.6605 54.2721 79.7285 -16.1433 -14.8679 107.4096 -130.2089 80.1358 -157.5867 -35.2052 -28.2873 65.5017 171.52 -133.113 -39.3241 66.6943 -0.322 -95.3081 127.1917 110.3558 15.3697 -122.1305 -171.4093 -29.5527 73.5898 77.312 -140.8313 -37.6888 22.3063 -77.0464 175.6428 132.2204 32.8677 -74.4431 7.121 -111.9114 116.6456 -90.7231 150.2444 18.8014 -49.194 -161.1718 47.1501 55.7841 -56.1936 152.1283 -26.8288 119.7839 -123.0297 81.9491 -131.4382 -14.2518 -161.4489 84.579 -38.2686 102.0654 -11.9066 -134.7542 -6.503 -120.475 116.6774 28.3354 158.7143 -87.8052 163.9897 -65.6314 47.8491 -88.025 42.3538 155.8344 -38.5189 70.3625 -139.8098 -162.1234 -53.242 96.5857 84.2698 -166.8487 -17.021 39.6482 -68.8988 150.1232 41.5762 -62.8538 -171.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1448.0834779266 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= 7.44D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00143 0.00240 0.00256 0.00295 0.00301 0.00338 0.00371 0.00375 0.00427 0.00437 0.00459 0.00493 0.00566 0.00597 0.00704 0.00788 0.00903 0.00996 0.01089 0.01153 0.01245 0.01314 0.01522 0.01669 0.01917 0.02006 0.02314 0.02445 0.02532 0.02725 0.02851 0.02910 0.03128 0.03256 0.03315 0.03354 0.03467 0.03551 0.03687 0.03815 0.03858 0.03902 0.04057 0.04148 0.04320 0.04396 0.04470 0.04604 0.04717 0.04752 0.04813 0.04868 0.04995 0.05136 0.05219 0.05268 0.05340 0.05429 0.05579 0.05624 0.05653 0.05765 0.05805 0.05887 0.05954 0.06044 0.06106 0.06154 0.06273 0.06322 0.06401 0.06432 0.06482 0.06574 0.06641 0.06750 0.06816 0.06868 0.06933 0.07020 0.07033 0.07268 0.07340 0.07447 0.07579 0.07695 0.07861 0.08016 0.08085 0.08553 0.08689 0.08991 0.09427 0.09820 0.09931 0.10628 0.12022 0.12586 0.38259 0.41270 0.42467 0.43463 0.43968 0.45124 0.45471 0.46179 0.47321 0.47469 0.47732 0.48601 0.49074 0.49321 0.49558 0.50010 0.50254 0.50541 0.50914 0.51262 0.51537 0.53528 0.54378 0.54880 0.54987 0.54997 0.55032 0.55051 0.55151 0.63448 -1.27084208e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.49541 3.46262 1.82402 1.86778 1.85476 3.46963 1.82420 1.82368 1.86565 3.46650 1.84848 3.33157 1.85232 3.42705 1.82338 3.53505 3.50609 1.86175 3.37997 1.84577 1.85098 3.38584 3.43226 1.85030 1.84881 3.28457 3.47978 3.44879 1.84677 1.84894 3.37929 3.46631 1.82309 1.87088 1.85303 1.85248 3.23400 1.86178 1.86476 3.24839 3.35618 1.82343 1.87486 3.35871 1.85526 1.85812 3.33466 1.87070 1.82445 1.85709 1.84175 3.30759 1.47830 1.98519 2.18816 1.97706 1.96744 1.84711 1.83482 1.89421 1.58729 1.79372 1.83625 1.78636 1.85568 1.79997 2.03138 2.19531 2.14933 1.38782 2.03071 1.62798 1.84880 1.83410 1.62548 1.64494 2.87299 1.82664 1.89914 1.89613 1.83374 1.70655 1.61110 1.40540 2.09218 1.95520 2.11803 2.01301 1.85535 1.81600 1.83245 1.86322 1.70272 1.65614 2.60948 1.82660 1.80139 1.76383 2.13789 2.13392 1.45749 1.85769 2.01721 1.78896 1.97640 1.78058 1.52476 1.87176 2.12665 2.11551 2.12580 1.71773 2.00532 1.63176 2.02174 1.84888 1.79846 1.67032 1.96975 2.91787 3.24337 3.12602 3.13958 3.13518 2.96439 3.04369 3.05843 3.02642 2.95892 3.11395 2.96366 3.04458 3.04559 3.14172 3.06029 3.02962 3.00175 3.06006 3.07949 3.11775 3.09993 3.22086 2.99844 3.20571 2.84857 3.13084 3.07627 3.15324 3.19079 3.15528 3.13615 3.12255 3.16404 3.06358 3.03577 3.12560 3.07932 3.27249 2.99330 3.32404 2.99981 -0.35417 1.49644 1.60566 -2.82692 -2.33119 -0.48059 0.41372 -1.49379 -1.55491 2.82077 2.60534 0.69783 1.05742 -0.79399 -0.62803 -2.47944 -2.78082 1.65096 2.20315 0.31299 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-0.00000 0.00012 -0.00006 0.00010 -0.00004 0.00012 -0.00016 -0.00000 -0.00023 -0.00013 -0.00017 -0.00006 -0.00013 -0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00022 -0.00017 -0.00026 -0.00021 -0.00011 0.00030 0.00047 -0.00018 0.00023 0.00040 0.00133 0.00129 -0.00012 -0.00016 -0.00006 -0.00009 0.00088 -0.00021 0.00036 0.00030 0.00015 -0.00100 -0.00114 -0.00004 -0.00019 0.00028 0.00035 0.00018 0.00085 0.00092 0.00075 -0.00079 -0.00064 0.00029 0.00022 0.00043 -0.00005 -0.00012 0.00009 -0.00018 -0.00019 -0.00027 -0.00013 -0.00015 -0.00023 0.00001 -0.00032 0.00011 -0.00005 -0.00038 0.00004 -0.00066 -0.00020 -0.00031 -0.00056 -0.00010 -0.00021 -0.00002 -0.00034 -0.00062 -0.00008 -0.00040 -0.00068 0.00009 -0.00013 0.00023 0.00049 0.00027 0.00063 0.00018 0.00001 0.00017 0.00012 -0.00006 0.00010 0.00023 0.00047 0.00008 0.00017 0.00040 0.00001 0.00003 0.00005 0.00003 0.00000 0.00002 0.00000 0.00035 0.00037 0.00035 0.00026 0.00013 0.00018 0.00036 0.00023 0.00028 0.00023 0.00010 0.00015 -0.00002 0.00011 0.00006 0.00012 0.00025 0.00020 0.00024 0.00037 0.00032 -0.00011 -0.00013 -0.00015 -0.00017 -0.00024 -0.00026 3.49522 3.46303 1.82401 1.86775 1.85477 3.46956 1.82419 1.82368 1.86565 3.46634 1.84850 3.33170 1.85230 3.42738 1.82339 3.53519 3.50607 1.86175 3.37985 1.84578 1.85099 3.38611 3.43204 1.85030 1.84880 3.28499 3.47979 3.44883 1.84677 1.84893 3.37879 3.46642 1.82309 1.87083 1.85304 1.85245 3.23409 1.86178 1.86473 3.24861 3.35649 1.82342 1.87484 3.35884 1.85527 1.85818 3.33452 1.87067 1.82444 1.85712 1.84178 3.30791 1.47820 1.98523 2.18811 1.97697 1.96756 1.84715 1.83482 1.89431 1.58707 1.79362 1.83627 1.78644 1.85563 1.79965 2.03184 2.19434 2.14993 1.38793 2.03022 1.62786 1.84893 1.83409 1.62510 1.64489 2.87339 1.82662 1.89910 1.89611 1.83369 1.70615 1.61105 1.40579 2.09224 1.95524 2.11779 2.01278 1.85538 1.81599 1.83235 1.86325 1.70272 1.65615 2.60971 1.82654 1.80113 1.76385 2.13776 2.13415 1.45769 1.85776 2.01688 1.78881 1.97644 1.78076 1.52456 1.87166 2.12671 2.11554 2.12564 1.71785 2.00530 1.63207 2.02162 1.84897 1.79845 1.67010 1.96980 2.91798 3.24338 3.12628 3.13955 3.13491 2.96473 3.04370 3.05823 3.02644 2.95895 3.11378 2.96385 3.04444 3.04546 3.14186 3.06021 3.02993 3.00191 3.05965 3.07958 3.11780 3.10009 3.22059 2.99851 3.20569 2.84852 3.13068 3.07616 3.15307 3.19060 3.15566 3.13598 3.12266 3.16421 3.06351 3.03592 3.12540 3.07934 3.27224 2.99313 3.32389 2.99977 -0.35404 1.49669 1.60568 -2.82677 -2.33120 -0.48047 0.41366 -1.49368 -1.55495 2.82089 2.60518 0.69783 1.05719 -0.79411 -0.62820 -2.47951 -2.78095 1.65093 2.20321 0.31301 0.31534 -1.57486 -2.23249 -0.31716 -0.39770 1.51763 -1.18689 0.54180 2.50217 0.66727 2.39597 -1.92685 -0.82516 -2.70269 1.51325 -0.36428 2.92804 1.05051 0.62671 2.74780 -1.37914 -1.79081 -0.16405 2.14093 -2.51549 -0.05737 1.56940 0.51801 -1.30986 2.95008 -1.53329 2.92203 0.89878 1.54640 -0.11596 -0.14638 1.95981 -2.12366 1.47091 -2.70608 -0.50637 -0.53406 1.14237 2.97801 -2.36979 -0.69336 1.14228 -0.08551 -1.64124 2.23091 1.88855 0.33281 -2.07822 -2.98071 -0.45025 1.28947 1.30200 -2.45072 -0.71100 0.34759 -1.41159 2.97018 2.33570 0.57652 -1.32489 0.04619 -2.03781 1.96164 -1.64575 2.55343 0.26970 -0.81240 -2.85947 0.75762 1.02318 -1.02389 2.59321 -0.60950 2.01157 -2.15036 1.30113 -2.36098 -0.23973 -2.77742 1.48929 -0.62306 1.79335 -0.22312 -2.33548 -0.09508 -2.11155 2.05928 0.57945 2.70761 -1.52596 2.98647 -1.16856 0.88105 -1.42437 0.70379 2.75340 -0.66319 1.29662 -2.38005 -2.81370 -0.85389 1.75263 1.45974 -2.86364 -0.25712 0.67879 -1.30311 2.66025 0.67835 -1.06990 -3.05180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001582 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.343293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 28 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 29 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 42 39 40 42 44 45 1.8497 1.8323 0.9652 0.9884 0.9815 1.8361 0.9653 0.965 0.9873 1.8344 0.9782 1.763 0.9802 1.8135 0.9649 1.8707 1.8553 0.9852 1.7886 0.9767 0.9795 1.7917 1.8163 0.9791 0.9783 1.7381 1.8414 1.825 0.9773 0.9784 1.7882 1.8343 0.9647 0.99 0.9806 0.9803 1.7114 0.9852 0.9868 1.719 1.776 0.9649 0.9921 1.7774 0.9818 0.9833 1.7646 0.9899 0.9655 0.9827 0.9746 1.7503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 28 28 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 13 13 13 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 28 43 45 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 42 37 42 42 18 39 40 39 40 40 44 45 45 84.7005 113.7429 125.3721 113.2772 112.726 105.8317 105.1274 108.5301 90.9451 102.7727 105.2091 102.3508 106.3229 103.1304 116.3894 125.7823 123.1478 79.5162 116.351 93.2766 105.9287 105.086 93.1332 94.248 164.6101 104.6586 108.8126 108.6402 105.0656 97.7784 92.3093 80.5237 119.873 112.0247 121.354 115.3368 106.3035 104.0489 104.9918 106.7547 97.5586 94.8897 149.512 104.6567 103.2121 101.0598 122.4922 122.2648 83.5083 106.4379 115.5776 102.4999 113.2396 102.0195 87.3623 107.2437 121.848 121.2096 121.7995 98.4186 114.8962 93.4927 115.8371 105.933 103.044 95.7024 112.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 1 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 45 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 41 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 14 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.8313 179.1075 179.8845 179.6327 169.847 174.3906 175.2351 173.401 169.5335 178.4159 169.805 174.4416 174.4997 180.0074 175.3416 173.5843 171.9878 175.3286 176.4416 178.6337 177.6128 184.5414 171.7978 183.6734 163.2112 179.3839 176.2572 180.6672 182.8189 180.784 179.6882 178.9092 181.2863 175.5299 173.9367 179.0834 176.4323 187.5001 171.5033 190.4533 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 28 28 43 43 45 45 7 7 43 43 45 45 7 7 28 28 43 43 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 19 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 13 13 13 30 30 30 39 39 39 13 13 13 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 6 6 6 6 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 15 15 15 20 20 20 20 20 20 29 29 29 29 29 29 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 8 9 8 9 8 9 27 34 27 34 27 34 42 44 42 44 42 44 7 9 7 9 28 34 28 34 18 39 40 18 39 40 3 13 3 13 3 13 14 14 14 22 37 22 37 22 37 30 31 39 30 31 39 10 10 22 24 25 22 24 25 13 31 39 13 31 39 16 22 24 16 22 24 33 34 36 33 34 36 9 39 40 9 39 40 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 18 40 9 18 40 9 18 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 -20.2922 85.7396 91.9976 -161.9705 -133.5675 -27.5357 23.7044 -85.5877 -89.0898 161.6181 149.2751 39.983 60.586 -45.4922 -35.9835 -142.0617 -159.329 94.5928 126.2311 17.9327 18.0684 -90.2299 -127.8998 -18.1625 -22.7716 86.9657 -67.9977 31.0257 143.3367 38.2422 137.2657 -110.4233 -47.354 -154.9269 86.7101 -20.8628 167.7677 60.1948 35.8572 157.4495 -79.0396 -102.623 -9.4081 122.7235 -144.0616 -3.2843 89.9306 29.6641 -75.0691 169.0166 -87.8998 167.3671 51.4528 88.6475 -6.6075 -8.4034 112.2765 -121.7015 84.2796 -155.0404 -29.0184 -30.5892 65.4642 170.6433 -135.7714 -39.7181 65.4611 -4.8999 -94.0182 127.8156 108.2089 19.0906 -119.0756 -170.7445 -25.7861 73.8988 74.6313 -140.4104 -40.7254 19.9168 -80.8585 170.2142 133.8305 33.0552 -75.8721 2.6412 -116.7509 112.3804 -94.3225 146.2853 15.4166 -46.5574 -163.8361 43.3991 58.6175 -58.6611 148.574 -34.9352 115.2278 -123.2114 74.5397 -135.2974 -13.7366 -159.1364 85.3275 -35.7006 102.751 -12.7851 -133.8132 -5.468 -121.0041 117.9678 33.1853 155.1274 -87.4414 171.0911 -66.9668 50.4644 -81.6238 40.3183 157.7494 -37.997 74.2844 -136.3704 -161.2197 -48.9383 100.4069 83.623 -164.0957 -14.7505 38.8981 -74.655 152.4296 38.8765 -61.2871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0490647455 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:-2.4259,2.3721,-.2119;3.59,1.8303,.2144;2.333,3.3965,1.5722;-4.9658,-.7949,.4792;-4.7524,-1.7296,.5888;-3.1451,.6675,1.9198;-2.8244,1.2713,1.2202;-4.3363,-.3159,1.0699;-2.4137,.0314,2.0655;4.2115,1.124,-.065;5.0781,1.5409,-.144;2.1695,2.8316,.8068;1.6853,2.0451,1.1497;3.3138,-.943,1.6375;3.7806,-.2962,1.0738;3.0476,-1.6645,1.031;-.405,-2.8999,.1055;-.6537,-2.3555,.8805;-.8114,-2.4433,-.6584;3.1128,-.7433,-1.882;3.5626,-.1075,-1.2917;2.926,-1.5229,-1.321;2.3075,-2.8095,-.1691;2.6202,-3.7207,-.2198;1.323,-2.8581,-.0774;-3.5251,.2498,-1.6887;-4.094,-.1684,-1.0083;-3.1309,1.0204,-1.2284;.9283,.4341,1.3249;1.7509,-.0766,1.507;.7669,.3115,.3592;-1.4771,-1.4734,-2.0536;-1.5123,-1.8178,-2.9543;-2.257,-.8683,-1.9537;.5784,.241,-1.4054;-.1077,-.398,-1.6965;1.4491,-.1163,-1.6902;-1.0566,-1.1612,2.223;-.306,-.5577,1.9941;-.8861,-1.4666,3.1229;.082,2.9195,-1.1516;.2735,1.9785,-1.3605;-2.9505,3.1819,-.2373;.7395,3.1303,-.4638;-1.5162,2.6309,-.4987; 0.3754445 0.2096892 0.1839858 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= 519 519 519 519 519 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= 8.72D-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= 518 517 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 2.89560595e+00 -7.29817785e-02 9.93393597e-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 -0.000857975 -0.002568336 -0.002127848 0.002975766 0.001240829 -0.000719004 0.000246115 0.002534717 -0.001518362 0.002361481 -0.000946446 0.000932420 -0.001749988 -0.002905962 -0.000938222 0.003051656 -0.000121035 -0.001964792 0.000159670 0.001971351 0.003717641 -0.000268484 0.001726293 -0.001067950 -0.003385997 -0.000620255 -0.000856845 -0.000970173 -0.003531951 -0.000757662 -0.001934861 0.001846564 0.000733661 0.000394177 0.000107519 0.003542887 0.000170268 -0.002775963 -0.001448500 -0.000330106 0.000383275 -0.003175795 -0.000650833 0.003057179 0.003006534 -0.000308347 -0.002271152 0.001382605 -0.001761724 -0.001909339 -0.000290742 0.001775434 0.001462053 -0.002352273 0.002111324 0.000290184 0.002713858 -0.000655221 -0.000004202 0.003123357 -0.000502367 0.002666777 -0.001461573 -0.000716136 -0.002415820 -0.002608571 -0.000190334 0.002731968 0.001261269 -0.002314919 -0.001708869 -0.000171098 0.000704046 -0.000855846 -0.000363003 0.000915995 -0.000968041 0.001967919 0.000893876 -0.000809136 -0.000875082 0.000358856 0.002893708 -0.000956361 0.001132844 0.001187792 -0.000459210 -0.000159835 -0.000057696 -0.000064273 0.000394012 0.000165661 0.001248087 -0.001432278 -0.000597709 -0.001641630 -0.000593128 -0.001629703 0.002262210 0.000219795 -0.000149676 0.000378945 0.000679101 0.001355189 0.000238327 -0.000074116 -0.001061695 0.000026098 0.000058794 -0.000545871 0.000139095 0.001455386 -0.002315016 0.000676954 -0.001056641 0.001879519 0.000953538 -0.000658768 -0.000378738 -0.002802854 0.001719071 0.000940731 0.001701301 -0.001948094 -0.001965461 -0.000374354 0.002962378 0.001229059 0.000295019 -0.002113266 0.002697078 -0.002114165 -0.000106455 0.000746472 0.000808446 0.003717641 0.001642447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22757948396 -1147.22758013697 -0.000000653009 -1147.22758013607 0.000000000903 -1147.22758014506 -0.000000008992 -1147.22758014532 -0.000000000261 -1147.22758015 5 1.143318921194e+03 -5.590041381489e+03 1.860289228797e+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) PT36016.300S Thu Jul 18 21:08:57 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 -0.794240 0.391821 0.331107 -0.720559 0.306167 -0.748303 0.372843 0.400369 0.386838 -0.751664 0.363086 -0.729503 0.388295 -0.735722 0.345687 0.398807 -0.741264 0.378566 0.383168 -0.751195 0.387220 0.382638 -0.776171 0.352191 0.408146 -0.800808 0.404806 0.398921 -0.836614 0.434720 0.409308 -0.833151 0.338267 0.477819 -0.897818 0.459556 0.432797 -0.770441 0.445185 0.330415 -0.736685 0.388101 0.333042 0.346974 0.447280 -0.00000 -19.13128 -19.13005 -19.12804 -19.12742 -19.12742 -19.12713 -19.12040 -19.12005 -19.11677 -19.11447 -19.11441 -19.11437 -19.11428 -19.11379 -19.11251 -1.03094 -1.02381 -1.02112 -1.02039 -1.01691 -1.01509 -1.01160 -1.00988 -1.00701 -1.00004 -0.99755 -0.99636 -0.99352 -0.99019 -0.98866 -0.54847 -0.54116 -0.53943 -0.53743 -0.53704 -0.53446 -0.53140 -0.52959 -0.52926 -0.52802 -0.52699 -0.52238 -0.52143 -0.51979 -0.51787 -0.44653 -0.43870 -0.43583 -0.42598 -0.41728 -0.40774 -0.40618 -0.40117 -0.39764 -0.39153 -0.38783 -0.38256 -0.37851 -0.37325 -0.36197 -0.33285 -0.32981 -0.32863 -0.32772 -0.32738 -0.32587 -0.32411 -0.32174 -0.32073 -0.31823 -0.31655 -0.31554 -0.31538 -0.31289 -0.31271 -0.00126 0.02270 0.03370 0.04247 0.05182 0.05817 0.07078 0.07633 0.08609 0.08977 0.09959 0.10695 0.10826 0.11038 0.11326 0.11956 0.12830 0.12968 0.13137 0.14499 0.14754 0.14905 0.15142 0.15216 0.15730 0.16227 0.17123 0.17310 0.17777 0.18393 0.18950 0.19129 0.19482 0.19664 0.20191 0.20622 0.21245 0.21291 0.21663 0.21800 0.22064 0.22412 0.22869 0.23297 0.23642 0.23759 0.24443 0.24853 0.25227 0.25639 0.26003 0.26278 0.26611 0.26904 0.27211 0.27447 0.27866 0.27982 0.28455 0.28659 0.29052 0.29237 0.29627 0.29897 0.30042 0.30385 0.30636 0.30999 0.31561 0.32340 0.33656 0.34582 0.34876 0.35712 0.36849 0.37575 0.38820 0.41010 0.41983 0.43001 0.44001 0.44281 0.45891 0.46859 0.47362 0.48277 0.48680 0.50889 0.51265 0.52254 0.52773 0.53148 0.53195 0.53743 0.54839 0.55545 0.55838 0.56548 0.57273 0.58460 0.59155 0.59663 0.60204 0.60940 0.61192 0.62281 0.62738 0.63533 0.64466 0.64971 0.65899 0.66406 0.67350 0.67833 0.68178 0.68954 0.70528 0.71292 0.74268 0.75285 0.92867 0.95032 0.95342 0.96396 0.96893 0.97758 0.98298 0.99341 1.00000 1.00590 1.00773 1.01683 1.03019 1.03402 1.03705 1.04385 1.05176 1.05827 1.06048 1.06242 1.06773 1.07151 1.07429 1.07890 1.08498 1.08666 1.08778 1.09759 1.09872 1.10509 1.11303 1.11519 1.12080 1.12476 1.12617 1.13159 1.13804 1.14532 1.14913 1.15807 1.16782 1.17324 1.19531 1.20078 1.23026 1.25045 1.25224 1.25874 1.27017 1.27458 1.27836 1.28279 1.29231 1.30096 1.30756 1.31976 1.32464 1.33066 1.33800 1.34380 1.34522 1.36259 1.36331 1.37411 1.37806 1.38566 1.39489 1.39940 1.40385 1.41398 1.42145 1.42835 1.43588 1.44488 1.45707 1.46924 1.47000 1.47625 1.48304 1.48695 1.50462 1.50932 1.52591 1.52672 1.53690 1.54975 1.56050 1.57298 1.58013 1.58777 1.59904 1.60158 1.60450 1.60757 1.62580 1.63444 1.63778 1.65461 1.66345 1.66548 1.68812 1.69036 1.71477 1.72296 1.72689 1.73329 1.73746 1.75302 1.75752 1.76999 1.77339 1.78360 1.79263 1.80317 1.81278 1.81662 1.83298 1.85849 1.86884 1.90704 2.03057 2.03190 2.04180 2.04750 2.05401 2.06033 2.06523 2.14555 2.19467 2.20733 2.22353 2.24437 2.28189 2.30385 2.31434 2.32299 2.32555 2.35143 2.35715 2.36261 2.37236 2.37581 2.38733 2.40996 2.42086 2.43983 2.44576 2.47738 2.49185 2.52995 2.55297 2.57057 2.59014 2.59858 2.60513 2.61236 2.62164 2.67851 2.69014 2.69871 2.70853 2.71283 2.71642 2.73285 2.74271 2.74952 2.75294 2.76040 2.77113 2.77525 2.78232 2.80421 2.81010 2.81778 2.83012 2.83544 2.85684 2.86340 2.90520 2.94467 3.05773 3.07274 3.07629 3.08670 3.08790 3.09482 3.09569 3.09851 3.10172 3.11032 3.11629 3.11921 3.12065 3.12273 3.12443 3.12938 3.13199 3.14821 3.15265 3.15941 3.16159 3.16577 3.16970 3.17024 3.18276 3.18694 3.19318 3.19781 3.20908 3.21981 3.29601 3.30169 3.30873 3.31430 3.31853 3.32105 3.32186 3.32505 3.34027 3.34401 3.35408 3.36307 3.37201 3.38272 3.38864 3.69607 3.70401 3.71015 3.71642 3.71801 3.72630 3.73497 3.73713 3.74109 3.74573 3.75397 3.76752 3.77839 3.79139 3.82508 3.90804 3.91135 3.91748 3.92263 3.93010 3.93093 3.93445 3.93886 3.94744 3.95168 3.95806 3.96295 3.96882 3.99686 4.00825 4.99612 5.01309 5.01487 5.01792 5.02453 5.02840 5.03282 5.04101 5.05080 5.06149 5.06477 5.08083 5.10554 5.13732 5.27086 5.35726 5.37860 5.40512 5.41202 5.43065 5.43139 5.44446 5.45652 5.46241 5.48059 5.49517 5.51023 5.51698 5.53950 5.55219 5.65254 5.66540 5.67012 5.67295 5.67450 5.68016 5.68617 5.68837 5.70467 5.72381 5.73173 5.78067 5.78998 5.79366 5.81316 49.87618 49.88003 49.89142 49.90161 49.90645 49.91142 49.92028 49.92877 49.93547 49.93939 49.94806 49.95916 49.96394 49.96639 50.00766 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 -0.788170 0.393343 0.335048 -0.729105 0.311195 -0.777078 0.388748 0.402990 0.396278 -0.756372 0.366505 -0.724272 0.380531 -0.762771 0.368493 0.397454 -0.753119 0.383868 0.389974 -0.765648 0.389993 0.390990 -0.767682 0.355286 0.396953 -0.780127 0.389749 0.395077 -0.801175 0.420475 0.398286 -0.813559 0.342084 0.455351 -0.877259 0.447976 0.425846 -0.765577 0.432642 0.335275 -0.766370 0.393976 0.337740 0.367471 0.438686 -0.00000 2.84106045e+00 -1.98782332e-02 1.15834721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2213 -0.0505 2.9442 7.7986 -120.6905 -85.1056 -109.9329 11.6694 8.0309 11.4315 -15.4475 20.1374 -4.6899 11.6694 8.0309 11.4315 267.5199 12.6871 20.8316 25.5501 49.7877 -5.5338 -16.0778 -34.1370 31.1677 26.7508 -5000.8199 -1764.0499 -1166.0792 322.8886 37.0240 -149.8939 176.1812 71.2090 39.3482 -688.7140 -1255.8110 -495.0680 25.9395 60.8000 159.7013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2275801 9.23E-9 1.274E-5 -12.5866513,19.4212503,-6.8345989,6.3690841,2.4268426,-5.4447239 C01 [X(H30O15)] -2.487564 1.5801032 -0.853866 -0.000003371 0.000031914 0.000003240 -0.000007021 -0.000000310 -0.000008095 -0.000011818 -0.000001661 0.000010987 -0.000005960 0.000007334 -0.000005640 0.000007456 0.000007922 -0.000009629 -0.000016501 0.000012257 -0.000005813 0.000001023 -0.000008057 0.000001842 0.000003622 -0.000009744 0.000003395 0.000014920 0.000010463 -0.000002720 -0.000004291 -0.000014312 0.000036833 0.000000550 0.000001206 -0.000011199 0.000016481 0.000001556 -0.000003560 -0.000014590 0.000001130 0.000007475 -0.000028019 -0.000025253 0.000015443 0.000022851 0.000015571 -0.000015996 -0.000006216 0.000007613 -0.000014458 0.000015497 -0.000011769 -0.000018328 -0.000013583 0.000001588 0.000000739 -0.000006732 0.000008968 0.000012020 0.000011284 -0.000014532 -0.000006092 0.000008120 -0.000013582 -0.000001858 -0.000002852 0.000004958 0.000021486 -0.000001276 -0.000019798 -0.000011249 0.000001466 0.000006415 0.000001674 0.000007835 0.000012772 0.000007453 -0.000000322 0.000003651 -0.000014502 0.000006836 0.000009701 0.000007883 -0.000003353 -0.000020720 0.000002588 0.000006490 -0.000003629 0.000041557 0.000021688 0.000005873 -0.000000740 -0.000012972 0.000016586 -0.000038969 -0.000002524 -0.000015840 -0.000012373 0.000005621 0.000001943 -0.000005854 -0.000005086 0.000010638 0.000006645 -0.000007037 -0.000025104 0.000012637 0.000014332 0.000002068 0.000001575 -0.000016441 0.000012102 -0.000000794 -0.000012262 0.000018408 -0.000001455 0.000003985 -0.000015259 -0.000013651 0.000002679 -0.000001530 0.000003771 -0.000023530 0.000012400 0.000001435 0.000018156 0.000005469 0.000005748 -0.000006586 -0.000001726 0.000002526 0.000000228 -0.000002121 0.000008892 0.000021221 -0.000025561 -0.000014867 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:3.2757,.8214,.4043;-2.2398,3.319,.4871;-.3757,4.3387,-.6799;3.9506,-2.9509,-1.1031;3.3088,-3.6243,-1.3598;3.0773,-.5337,-2.0637;3.0901,-.0106,-1.2372;3.6359,-2.1186,-1.5307;2.1289,-.6973,-2.2497;-3.1275,2.9545,.6932;-3.681,3.7076,.9329;-.5101,3.6191,-.0507;-.4701,2.7878,-.578;-3.3477,1.1156,-1.4391;-3.4412,1.7733,-.723;-3.4685,.2463,-1.0041;-1.0585,-2.6488,-.6683;-.5742,-2.1416,-1.3516;-.4827,-2.612,.1218;-3.0827,.4578,2.0199;-3.1641,1.3382,1.6035;-3.2985,-.1801,1.3101;-3.3833,-1.3341,-.1132;-4.1006,-1.9734,-.199;-2.5472,-1.8265,-.3097;3.1974,-1.8224,1.3517;3.4917,-2.3094,.5531;3.2299,-.8806,1.0815;-.5942,1.0876,-1.1191;-1.561,1.0822,-1.3087;-.5153,.7049,-.213;.5682,-2.3919,1.5976;.4291,-2.8903,2.412;1.5444,-2.2269,1.5328;-.389,.1877,1.4813;-.1022,-.7459,1.581;-1.324,.2389,1.7813;.3629,-1.035,-2.4866;.0013,-.2091,-2.0777;.0672,-1.0271,-3.4056;1.3509,2.2903,1.6731;.7245,1.5349,1.7245;4.1285,1.2571,.525;.8812,2.9273,1.1043;2.607,1.4169,.8227; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF327 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:3.2757,.8214,.4043;-2.2398,3.319,.4871;-.3757,4.3387,-.6799;3.9506,-2.9509,-1.1031;3.3088,-3.6243,-1.3598;3.0773,-.5337,-2.0637;3.0901,-.0106,-1.2372;3.6359,-2.1186,-1.5307;2.1289,-.6973,-2.2497;-3.1275,2.9545,.6932;-3.681,3.7076,.9329;-.5101,3.6191,-.0507;-.4701,2.7878,-.578;-3.3477,1.1156,-1.4391;-3.4412,1.7733,-.723;-3.4685,.2463,-1.0041;-1.0585,-2.6488,-.6683;-.5742,-2.1416,-1.3516;-.4827,-2.612,.1218;-3.0827,.4578,2.0199;-3.1641,1.3382,1.6035;-3.2985,-.1801,1.3101;-3.3833,-1.3341,-.1132;-4.1006,-1.9734,-.199;-2.5472,-1.8265,-.3097;3.1974,-1.8224,1.3517;3.4917,-2.3094,.5531;3.2299,-.8806,1.0815;-.5942,1.0876,-1.1191;-1.561,1.0822,-1.3087;-.5153,.7049,-.213;.5682,-2.3919,1.5976;.4291,-2.8903,2.412;1.5444,-2.2269,1.5328;-.389,.1877,1.4813;-.1022,-.7459,1.581;-1.324,.2389,1.7813;.3629,-1.035,-2.4866;.0013,-.2091,-2.0777;.0672,-1.0271,-3.4056;1.3509,2.2903,1.6731;.7245,1.5349,1.7245;4.1285,1.2571,.525;.8812,2.9273,1.1043;2.607,1.4169,.8227; Optimization 15-agua/ CONF327 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/CONF327/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 7 28 43 45 10 12 12 5 8 27 7 8 9 38 11 15 21 13 29 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 35 33 34 36 36 37 42 39 40 42 44 45 1.8497 1.8323 0.9652 0.9884 0.9815 1.8361 0.9653 0.965 0.9873 1.8344 0.9782 1.763 0.9802 1.8135 0.9649 1.8707 1.8553 0.9852 1.7886 0.9767 0.9795 1.7917 1.8163 0.9791 0.9783 1.7381 1.8414 1.825 0.9773 0.9784 1.7882 1.8343 0.9647 0.99 0.9806 0.9803 1.7114 0.9852 0.9868 1.719 1.776 0.9649 0.9921 1.7774 0.9818 0.9833 1.7646 0.9899 0.9655 0.9827 0.9746 1.7503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 28 28 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 10 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 13 13 13 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 9 9 9 18 18 39 42 42 44 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 28 43 45 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 14 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 42 37 42 42 18 39 40 39 40 40 44 45 45 84.7005 113.7429 125.3721 113.2772 112.726 105.8317 105.1274 108.5301 90.9451 102.7727 105.2091 102.3508 106.3229 103.1304 116.3894 125.7823 123.1478 79.5162 116.351 93.2766 105.9287 105.086 93.1332 94.248 164.6101 104.6586 108.8126 108.6402 105.0656 97.7784 92.3093 80.5237 119.873 112.0247 121.354 115.3368 106.3035 104.0489 104.9918 106.7547 97.5586 94.8897 149.512 104.6567 103.2121 101.0598 122.4922 122.2648 83.5083 106.4379 115.5776 102.4999 113.2396 102.0195 87.3623 107.2437 121.848 121.2096 121.7995 98.4186 114.8962 93.4927 115.8371 105.933 103.044 95.7024 112.8586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 1 10 1 4 6 12 14 17 17 10 20 17 4 1 14 29 26 32 20 29 35 1 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 45 2 7 8 9 13 16 18 19 21 22 25 27 28 30 31 34 36 37 39 42 45 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 41 12 6 6 38 29 23 38 32 20 23 23 26 26 29 35 32 35 35 38 41 41 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 14 17 14 17 3 1 1 2 2 1 1 3 7 8 2 1 3 1 2 1 2 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.1819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.8313 179.1075 179.8845 179.6327 169.847 174.3906 175.2351 173.401 169.5335 178.4159 169.805 174.4416 174.4997 180.0074 175.3416 173.5843 171.9878 175.3286 176.4416 178.6337 177.6128 184.5414 171.7978 183.6734 163.2112 179.3839 176.2572 180.6672 182.8189 180.784 179.6882 178.9092 181.2863 175.5299 173.9367 179.0834 176.4323 187.5001 171.5033 190.4533 171.8766 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 28 28 43 43 45 45 7 7 43 43 45 45 7 7 28 28 43 43 5 5 27 27 5 5 8 8 7 7 7 8 8 8 11 11 15 15 21 21 2 11 21 2 2 11 11 15 15 2 2 2 3 3 3 16 30 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 19 25 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 13 13 13 30 30 30 39 39 39 13 13 13 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 6 6 6 6 6 6 26 26 26 26 26 26 41 41 41 41 41 41 6 6 6 6 26 26 26 26 38 38 38 38 38 38 12 12 12 12 12 12 15 15 15 20 20 20 20 20 20 29 29 29 29 29 29 15 15 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 8 9 8 9 8 9 27 34 27 34 27 34 42 44 42 44 42 44 7 9 7 9 28 34 28 34 18 39 40 18 39 40 3 13 3 13 3 13 14 14 14 22 37 22 37 22 37 30 31 39 30 31 39 10 10 22 24 25 22 24 25 13 31 39 13 31 39 16 22 24 16 22 24 33 34 36 33 34 36 9 39 40 9 39 40 16 24 25 16 24 25 31 36 42 31 36 42 19 33 36 19 33 36 36 37 42 36 37 42 36 37 42 9 18 40 9 18 40 9 18 40 31 37 42 31 37 42 31 37 42 44 45 44 45 44 45 -20.2922 85.7396 91.9976 -161.9705 -133.5675 -27.5357 23.7044 -85.5877 -89.0898 161.6181 149.2751 39.983 60.586 -45.4922 -35.9835 -142.0617 -159.329 94.5928 126.2311 17.9327 18.0684 -90.2299 -127.8998 -18.1625 -22.7716 86.9657 -67.9977 31.0257 143.3367 38.2422 137.2657 -110.4233 -47.354 -154.9269 86.7101 -20.8628 167.7677 60.1948 35.8572 157.4495 -79.0396 -102.623 -9.4081 122.7235 -144.0616 -3.2843 89.9306 29.6641 -75.0691 169.0166 -87.8998 167.3671 51.4528 88.6475 -6.6075 -8.4034 112.2765 -121.7015 84.2796 -155.0404 -29.0184 -30.5892 65.4642 170.6433 -135.7714 -39.7181 65.4611 -4.8999 -94.0182 127.8156 108.2089 19.0906 -119.0756 -170.7445 -25.7861 73.8988 74.6313 -140.4104 -40.7254 19.9168 -80.8585 170.2142 133.8305 33.0552 -75.8721 2.6412 -116.7509 112.3804 -94.3225 146.2853 15.4166 -46.5574 -163.8361 43.3991 58.6175 -58.6611 148.574 -34.9352 115.2278 -123.2114 74.5397 -135.2974 -13.7366 -159.1364 85.3275 -35.7006 102.751 -12.7851 -133.8132 -5.468 -121.0041 117.9678 33.1853 155.1274 -87.4414 171.0911 -66.9668 50.4644 -81.6238 40.3183 157.7494 -37.997 74.2844 -136.3704 -161.2197 -48.9383 100.4069 83.623 -164.0957 -14.7505 38.8981 -74.655 152.4296 38.8765 -61.2871 -174.8402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00047 0.00064 0.00066 0.00083 0.00092 0.00103 0.00105 0.00117 0.00123 0.00151 0.00172 0.00195 0.00215 0.00234 0.00267 0.00281 0.00289 0.00309 0.00328 0.00369 0.00391 0.00400 0.00418 0.00456 0.00474 0.00518 0.00526 0.00539 0.00564 0.00571 0.00603 0.00623 0.00652 0.00670 0.00697 0.00720 0.00740 0.00760 0.00779 0.00819 0.00835 0.00861 0.00867 0.00906 0.00910 0.00940 0.00966 0.00975 0.00996 0.01024 0.01065 0.01085 0.01112 0.01158 0.01173 0.01205 0.01211 0.01272 0.01283 0.01303 0.01318 0.01351 0.01353 0.01417 0.01424 0.01459 0.01498 0.01536 0.01585 0.01607 0.01659 0.01714 0.01755 0.01803 0.01810 0.01950 0.02055 0.02087 0.02156 0.02221 0.02267 0.02638 0.03366 0.03521 0.03669 0.04014 0.04133 0.04362 0.04635 0.04649 0.04721 0.04835 0.04960 0.05309 0.05450 0.05784 0.06301 0.08373 0.31969 0.35564 0.37273 0.37572 0.38467 0.40149 0.40480 0.41078 0.42418 0.42633 0.42850 0.43221 0.44050 0.44438 0.44747 0.45197 0.45355 0.45808 0.46407 0.46501 0.46889 0.47315 0.47630 0.52582 0.52627 0.52688 0.52699 0.52763 0.52782 0.52814 Angle between quadratic step and forces= 68.94 degrees. 1 2 3 0.00116089 0.00000439 0.00000000 0.00000655 0.00000226 0.00000226 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.49541 3.46262 1.82402 1.86778 1.85476 3.46963 1.82420 1.82368 1.86565 3.46650 1.84848 3.33157 1.85232 3.42705 1.82338 3.53505 3.50609 1.86175 3.37997 1.84577 1.85098 3.38584 3.43226 1.85030 1.84881 3.28457 3.47978 3.44879 1.84677 1.84894 3.37929 3.46631 1.82309 1.87088 1.85303 1.85248 3.23400 1.86178 1.86476 3.24839 3.35618 1.82343 1.87486 3.35871 1.85526 1.85812 3.33466 1.87070 1.82445 1.85709 1.84175 3.30759 1.47830 1.98519 2.18816 1.97706 1.96744 1.84711 1.83482 1.89421 1.58729 1.79372 1.83625 1.78636 1.85568 1.79997 2.03138 2.19531 2.14933 1.38782 2.03071 1.62798 1.84880 1.83410 1.62548 1.64494 2.87299 1.82664 1.89914 1.89613 1.83374 1.70655 1.61110 1.40540 2.09218 1.95520 2.11803 2.01301 1.85535 1.81600 1.83245 1.86322 1.70272 1.65614 2.60948 1.82660 1.80139 1.76383 2.13789 2.13392 1.45749 1.85769 2.01721 1.78896 1.97640 1.78058 1.52476 1.87176 2.12665 2.11551 2.12580 1.71773 2.00532 1.63176 2.02174 1.84888 1.79846 1.67032 1.96975 2.91787 3.24337 3.12602 3.13958 3.13518 2.96439 3.04369 3.05843 3.02642 2.95892 3.11395 2.96366 3.04458 3.04559 3.14172 3.06029 3.02962 3.00175 3.06006 3.07949 3.11775 3.09993 3.22086 2.99844 3.20571 2.84857 3.13084 3.07627 3.15324 3.19079 3.15528 3.13615 3.12255 3.16404 3.06358 3.03577 3.12560 3.07932 3.27249 2.99330 3.32404 2.99981 -0.35417 1.49644 1.60566 -2.82692 -2.33119 -0.48059 0.41372 -1.49379 -1.55491 2.82077 2.60534 0.69783 1.05742 -0.79399 -0.62803 -2.47944 -2.78082 1.65096 2.20315 0.31299 0.31535 -1.57481 -2.23227 -0.31700 -0.39744 1.51784 -1.18678 0.54150 2.50170 0.66745 2.39574 -1.92725 -0.82648 -2.70398 1.51338 -0.36412 2.92810 1.05060 0.62583 2.74801 -1.37950 -1.79111 -0.16420 2.14193 -2.51435 -0.05732 1.56959 0.51774 -1.31020 2.94990 -1.53414 2.92111 0.89802 1.54719 -0.11532 -0.14667 1.95960 -2.12409 1.47096 -2.70597 -0.50647 -0.53388 1.14257 2.97829 -2.36966 -0.69321 1.14251 -0.08552 -1.64093 2.23080 1.88860 0.33319 -2.07826 -2.98005 -0.45005 1.28978 1.30256 -2.45062 -0.71079 0.34761 -1.41125 2.97080 2.33578 0.57692 -1.32422 0.04610 -2.03769 1.96141 -1.64624 2.55316 0.26907 -0.81258 -2.85948 0.75746 1.02307 -1.02383 2.59311 -0.60973 2.01110 -2.15044 1.30096 -2.36139 -0.23975 -2.77745 1.48925 -0.62309 1.79334 -0.22314 -2.33548 -0.09543 -2.11192 2.05893 0.57919 2.70748 -1.52614 2.98610 -1.16879 0.88077 -1.42460 0.70369 2.75325 -0.66317 1.29651 -2.38011 -2.81381 -0.85413 1.75243 1.45950 -2.86401 -0.25744 0.67890 -1.30298 2.66040 0.67852 -1.06966 -3.05154 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-1.32455 0.04719 -2.03723 1.96258 -1.64513 2.55363 0.27026 -0.81262 -2.85927 0.75750 1.02302 -1.02363 2.59314 -0.61055 2.01160 -2.15114 1.30061 -2.36042 -0.23998 -2.77810 1.48881 -0.62334 1.79300 -0.22328 -2.33543 -0.09470 -2.11098 2.06005 0.57967 2.70888 -1.52519 2.98532 -1.16865 0.88046 -1.42562 0.70359 2.75270 -0.66355 1.29561 -2.38045 -2.81473 -0.85558 1.75155 1.45950 -2.86453 -0.25740 0.67907 -1.30264 2.66015 0.67844 -1.06922 -3.05093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.010262 0.001163 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.328422e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1439.2391372055 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) -0.0484689903 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.055249 0.000000 5.184606 2.424120 0.000000 4.118003 8.953364 8.487352 0.000000 4.783023 9.077900 8.800425 0.965049 0.000000 2.822548 7.044243 6.130109 2.743839 3.178199 0.000000 1.849692 6.516786 5.589248 3.066544 3.622344 0.978176 0.000000 3.538017 8.256111 7.649432 0.987261 1.550250 1.762993 2.197158 0.000000 3.265817 6.535025 5.839405 3.116488 3.278950 0.980207 1.555863 2.192765 0.000000 6.755315 0.981498 3.372478 9.391504 9.429810 7.633276 7.153847 8.742159 7.044559 0.000000 7.550175 1.557783 3.731479 10.330684 10.386090 8.523037 8.023905 9.672170 7.955301 0.964894 0.000000 4.729321 1.836051 0.965326 8.010656 8.292432 5.845249 5.248290 7.231926 5.516439 2.801014 3.321088 0.000000 4.343135 2.132714 1.557071 7.263049 7.483769 5.081692 4.576172 6.468378 4.657841 2.950502 3.665861 0.985196 0.000000 6.881406 3.129303 4.449382 8.361524 8.172017 6.662596 6.538713 7.696673 5.825498 2.824303 3.529287 4.030724 3.437774 0.000000 6.877015 2.301503 3.997492 8.780751 8.666131 7.043405 6.790061 8.116899 6.281724 1.870666 2.557576 3.528457 3.142865 0.976741 0.000000 6.913611 3.629725 5.139797 8.079306 7.812781 6.676637 6.567771 7.506122 5.811368 3.214269 3.972145 4.586537 3.953613 0.979495 1.552881 0.000000 5.654903 6.192437 7.020827 5.037001 4.527993 4.850276 4.949216 4.802264 4.058136 6.126345 7.060196 6.322104 5.469171 4.472774 5.023515 3.781912 0.000000 5.165651 5.997781 6.518008 4.603363 4.156469 4.052835 4.240439 4.213948 3.193604 6.055618 7.006015 5.906059 4.990827 4.278917 4.892946 3.768229 0.979138 0.000000 5.098427 6.196659 6.997649 4.611941 4.194724 4.665799 4.623830 4.465124 4.013851 6.189311 7.129165 6.233568 5.445053 4.953761 5.356997 4.283997 0.978346 1.549420 0.000000 6.570504 3.353571 5.447721 8.416670 8.302866 7.456805 6.995162 8.023972 6.835520 2.827593 3.478605 4.571533 4.359304 3.530872 3.063062 3.055828 4.579887 4.941287 4.448211 0.000000 6.570859 2.454466 4.689551 8.737366 8.677912 7.477091 7.000333 8.246970 6.856096 1.855341 2.516164 3.870704 3.757385 3.056184 2.382987 2.843311 5.048894 5.248706 4.998949 0.977269 0.000000 6.711430 3.747309 5.737802 8.127147 7.914995 7.222031 6.879841 7.740374 6.511225 3.199315 3.924704 4.905169 4.513697 3.039618 2.823088 2.359332 3.876398 4.284123 3.905728 0.978416 1.552231 0.000000 7.018244 4.829046 6.445712 7.574971 7.182127 6.795855 6.702250 7.203702 5.945927 4.371260 5.157730 5.726519 5.068835 2.785747 3.167223 1.816271 2.727899 3.174363 3.178279 2.802010 3.183735 1.834290 0.000000 7.911098 5.651861 7.344990 8.160653 7.679392 7.554618 7.525819 7.851657 6.681376 5.101710 5.807898 6.647546 5.999500 3.412717 3.840221 2.444390 3.151414 3.713844 3.687849 3.445382 3.884957 2.477270 0.964735 0.000000 6.436398 5.215973 6.546925 6.641936 6.215080 6.031760 5.994759 6.309226 5.186919 4.919446 5.784177 5.819914 5.067407 3.251514 3.732133 2.372266 1.738120 2.253305 2.250611 3.306388 3.749205 2.428796 0.990029 1.564328 0.000000 2.809470 7.532909 7.406310 2.804753 3.257511 3.652391 3.161691 2.930535 3.921413 7.953346 8.835614 6.732122 6.199027 7.697890 7.829646 7.366303 4.782815 4.651240 3.959679 6.714552 7.107816 6.700353 6.759348 7.462473 5.979967 0.000000 3.141788 8.033314 7.789417 1.834393 2.328415 3.189475 2.941258 2.097480 3.508854 8.458237 9.369970 7.178171 6.554171 7.904200 8.146258 7.576294 4.723422 4.493021 4.009163 7.282287 7.662114 7.156341 6.975667 7.636887 6.119264 0.980580 0.000000 1.832341 6.921574 6.583652 3.094785 3.673385 3.167934 2.480474 2.919042 3.513213 7.434714 8.296643 5.959589 5.468206 7.321365 7.402870 7.105455 4.957641 4.688360 4.207394 6.520810 6.788143 6.569822 6.735471 7.521348 6.017030 0.980292 1.545704 0.000000 4.167516 3.204260 3.287917 6.079943 6.123197 4.123182 3.846391 5.323816 3.446645 3.631439 4.539101 2.749022 1.788605 2.772107 2.955019 2.997010 3.792051 3.237574 3.903805 4.054926 3.752287 3.849838 3.828219 4.744597 3.600161 5.380429 5.570530 4.831195 0.000000 5.137730 2.947723 3.522104 6.832761 6.772650 4.969388 4.778367 6.107556 4.203271 3.157049 4.051150 3.020406 2.152519 1.791712 2.086998 2.104670 3.818780 3.371675 4.105638 3.712734 3.334058 3.386748 3.253942 4.125224 3.229682 6.177060 6.363880 5.702471 0.985210 0.000000 3.842684 3.208999 3.666300 5.839693 5.889072 4.226788 3.815792 5.190472 3.620238 3.564450 4.511192 2.918665 2.115124 3.113573 3.156312 3.091506 3.427854 3.066344 3.333992 3.411506 3.273656 3.293830 3.520364 4.475325 3.247498 4.755972 5.072384 4.268017 0.986790 1.560889 0.000000 4.368026 6.460152 7.167948 4.364236 4.216109 4.811782 4.479587 4.389903 4.484307 6.562039 7.463399 6.325488 5.713243 6.071099 6.229729 5.479414 2.801120 3.172582 1.825020 4.650685 5.276768 4.463874 4.433944 5.020096 3.696379 2.701334 3.105517 3.104004 4.564956 5.004922 3.747359 0.000000 5.090249 7.027355 7.903528 4.976063 4.801946 5.709532 5.356379 5.140467 5.424986 7.054381 7.912801 7.022711 6.479926 6.718746 6.823188 6.057954 3.429208 3.966341 2.480669 4.867849 5.607531 4.738516 4.830316 5.308152 4.171029 3.150922 3.629415 3.695096 5.416596 5.795183 4.550597 0.964917 0.000000 3.682755 6.794907 7.189545 3.641683 3.665100 4.260419 3.869613 3.710911 4.121696 7.026920 7.929855 6.395571 5.801778 6.628432 6.778317 6.138483 3.434752 3.579812 2.499640 5.371675 5.906320 5.262324 5.271411 5.910140 4.505098 1.711359 2.181395 2.203852 4.753087 5.354154 3.985643 0.992131 1.567541 0.000000 3.871915 3.770870 4.679983 5.946638 6.023054 5.010269 4.419786 5.530926 4.587346 3.971843 4.850557 3.759824 3.317864 4.259507 4.085212 3.957758 3.621455 3.672207 3.113744 2.760247 3.006616 2.937606 3.718031 4.611951 3.452910 4.113309 4.707119 3.794426 2.759418 3.155595 1.776015 2.753945 3.317997 3.093657 0.000000 3.905278 4.721259 5.571377 5.337734 5.344912 4.841257 4.321345 5.053708 4.433322 4.861461 5.749977 4.677845 4.157426 4.808255 4.775340 4.358806 3.097549 3.281852 2.399212 3.244262 3.703994 3.257274 3.739195 4.545643 3.274216 3.478264 4.051773 3.371998 3.300703 3.717569 2.343946 1.777355 2.360275 2.215092 0.981764 0.000000 4.836604 3.464205 4.874923 6.805643 6.801052 5.895109 5.353378 6.413114 5.389633 3.436651 4.278656 3.929877 3.576631 3.903130 3.620517 3.515285 3.796104 4.005503 3.404361 1.788243 2.150794 2.072706 3.209981 4.065201 3.183507 4.987642 5.585124 4.741444 3.108905 3.211703 2.201904 3.245900 3.641836 3.790743 0.983276 1.582093 0.000000 4.504190 5.879961 5.717144 4.296167 4.080777 2.792480 3.169871 3.577788 1.813518 6.181379 7.108983 5.325005 4.353191 4.414798 5.046504 4.303300 2.816172 1.841419 3.163220 5.865866 5.899145 5.343312 4.444776 5.102603 3.719344 4.835936 4.544576 4.579777 2.700207 3.093721 2.994582 4.308545 5.238578 4.355626 4.219518 4.104235 4.762671 0.000000 4.236028 4.903924 4.772666 4.905590 4.808178 3.093064 3.207292 4.141938 2.189630 5.241720 6.161461 4.361789 3.384216 3.657648 4.197103 3.660489 3.010291 2.143104 3.293389 5.171650 5.095585 4.729340 4.071897 4.844403 3.498075 4.957620 4.849248 4.566728 1.718976 2.167871 2.139961 4.312042 5.246835 4.414507 3.602284 3.699310 4.104758 0.989932 0.000000 5.312859 6.274102 6.034661 4.907510 4.630176 3.332305 3.856543 4.176350 2.386440 6.546733 7.435676 5.759825 4.778883 4.485549 5.229477 4.459804 3.374925 2.423328 3.906078 6.446935 6.413042 5.855208 4.779168 5.343133 4.130220 5.749931 5.389106 5.491586 3.183913 3.390781 3.678586 5.210132 6.119416 5.292336 5.056278 4.997384 5.517461 0.965455 1.561022 0.000000 2.733526 3.918968 3.565668 6.475770 6.929212 4.991855 4.097435 5.909613 4.991913 4.632204 5.279843 2.863648 2.937846 5.756918 5.382625 5.879761 5.973459 5.700526 5.459067 4.809912 4.614849 5.277462 6.224104 7.169626 6.006240 4.519592 5.195634 3.732988 3.609235 4.339328 3.090846 4.747790 5.313564 4.523474 2.735902 3.367305 3.372694 5.416276 4.704958 6.200458 0.000000 2.959871 3.674423 3.853987 6.206911 6.542858 4.915821 4.093534 5.693923 4.769650 4.232755 4.975476 3.003230 2.880690 5.173610 4.837318 5.165880 5.138859 4.966399 4.606815 3.967585 3.895413 4.392826 5.336807 6.268150 5.112807 4.186346 4.879390 3.539119 3.166286 3.824727 2.445340 3.931964 4.487955 3.854837 1.764628 2.430245 2.424647 4.946506 4.245134 5.771796 0.982732 0.000000 0.965227 6.693912 5.588948 4.515468 5.296441 3.318644 2.406393 3.982945 3.939189 7.453764 8.195082 5.237086 4.970592 7.731153 7.689201 7.814955 6.601877 6.098172 6.032915 7.407761 7.372365 7.605388 7.971707 8.870130 7.400682 3.321679 3.623045 2.384741 5.003611 5.980269 4.734367 5.209729 5.869184 4.453223 4.739851 4.798536 5.687254 5.338807 5.094841 6.095963 3.178124 3.619877 0.000000 3.264691 3.205502 2.599145 6.989036 7.408631 5.180441 4.358128 6.323930 5.093471 4.029798 4.631620 1.936071 2.162297 5.256825 4.832558 5.527423 6.164195 5.817432 5.788724 4.759094 4.374801 5.212289 6.150383 7.108733 6.029245 5.290068 5.877181 4.474009 3.241136 3.897593 2.936690 5.351171 5.979806 5.214246 3.043181 3.832328 3.542374 5.372339 4.553673 6.052968 0.974612 1.532309 3.697280 0.000000 0.988385 5.217516 4.437527 4.959050 5.538060 3.515361 2.552432 4.370054 3.760154 5.938458 6.693152 3.915205 3.648298 6.376914 6.252757 6.451295 5.673584 5.245076 5.125471 5.892872 5.824227 6.137019 6.657906 7.584941 6.194219 3.334884 3.839426 2.394513 3.758652 4.693363 3.365787 4.389131 5.081463 3.861426 3.304703 3.548630 4.214207 4.690367 4.224493 5.504786 1.750300 2.090724 1.558559 2.310569 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:-2.4259,2.3721,-.2119;3.59,1.8303,.2144;2.333,3.3965,1.5722;-4.9658,-.7949,.4792;-4.7524,-1.7296,.5888;-3.1451,.6675,1.9198;-2.8244,1.2713,1.2202;-4.3363,-.3159,1.0699;-2.4137,.0314,2.0655;4.2115,1.124,-.065;5.0781,1.5409,-.144;2.1695,2.8316,.8068;1.6853,2.0451,1.1497;3.3138,-.943,1.6375;3.7806,-.2962,1.0738;3.0476,-1.6645,1.031;-.405,-2.8999,.1055;-.6537,-2.3555,.8805;-.8114,-2.4433,-.6584;3.1128,-.7433,-1.882;3.5626,-.1075,-1.2917;2.926,-1.5229,-1.321;2.3075,-2.8095,-.1691;2.6202,-3.7207,-.2198;1.323,-2.8581,-.0774;-3.5251,.2498,-1.6887;-4.094,-.1684,-1.0083;-3.1309,1.0204,-1.2284;.9283,.4341,1.3249;1.7509,-.0766,1.507;.7669,.3115,.3592;-1.4771,-1.4734,-2.0536;-1.5123,-1.8178,-2.9543;-2.257,-.8683,-1.9537;.5784,.241,-1.4054;-.1077,-.398,-1.6965;1.4491,-.1163,-1.6902;-1.0566,-1.1612,2.223;-.306,-.5577,1.9941;-.8861,-1.4666,3.1229;.082,2.9195,-1.1516;.2735,1.9785,-1.3605;-2.9505,3.1819,-.2373;.7395,3.1303,-.4638;-1.5162,2.6309,-.4987; 0.3754445 0.2096892 0.1839858 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= 8.72D-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= 518 517 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22758014530 -1147.22758015 1 1.143318873093e+03 -5.590041434747e+03 1.860289330157e+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. 13789 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.70D+01 1.59D+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= 2.21D+00 1.30D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.93D-02 1.42D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.34D-05 7.56D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.04D-08 2.06D-05. 77 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.97D-11 6.58D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.47D-14 2.41D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 4.45D-16 1.70D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 2.83D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 763 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. 173.935 2.526 171.361 -0.412 1.046 161.950 159.468 2.496 159.982 -0.086 1.482 150.241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17083.800S Thu Jul 18 21:27:13 2024 -19.13128 -19.13005 -19.12804 -19.12742 -19.12742 -19.12713 -19.12040 -19.12005 -19.11677 -19.11447 -19.11441 -19.11437 -19.11428 -19.11379 -19.11251 -1.03094 -1.02381 -1.02112 -1.02039 -1.01691 -1.01509 -1.01160 -1.00988 -1.00701 -1.00004 -0.99755 -0.99636 -0.99352 -0.99019 -0.98866 -0.54847 -0.54116 -0.53943 -0.53743 -0.53704 -0.53446 -0.53140 -0.52959 -0.52926 -0.52802 -0.52699 -0.52238 -0.52143 -0.51979 -0.51787 -0.44653 -0.43870 -0.43583 -0.42598 -0.41728 -0.40774 -0.40618 -0.40117 -0.39764 -0.39153 -0.38783 -0.38256 -0.37851 -0.37325 -0.36197 -0.33285 -0.32981 -0.32863 -0.32772 -0.32738 -0.32587 -0.32411 -0.32174 -0.32073 -0.31823 -0.31655 -0.31554 -0.31538 -0.31289 -0.31271 -0.00126 0.02270 0.03370 0.04247 0.05182 0.05817 0.07078 0.07633 0.08609 0.08977 0.09959 0.10695 0.10826 0.11038 0.11326 0.11956 0.12830 0.12968 0.13137 0.14499 0.14754 0.14905 0.15142 0.15216 0.15730 0.16227 0.17123 0.17310 0.17777 0.18393 0.18950 0.19129 0.19482 0.19664 0.20191 0.20622 0.21245 0.21291 0.21663 0.21800 0.22064 0.22412 0.22869 0.23297 0.23642 0.23759 0.24443 0.24853 0.25227 0.25639 0.26003 0.26278 0.26611 0.26904 0.27211 0.27447 0.27866 0.27982 0.28455 0.28659 0.29052 0.29237 0.29627 0.29897 0.30042 0.30385 0.30636 0.30999 0.31561 0.32340 0.33656 0.34582 0.34876 0.35712 0.36849 0.37575 0.38820 0.41010 0.41983 0.43001 0.44001 0.44281 0.45891 0.46859 0.47362 0.48277 0.48680 0.50889 0.51265 0.52254 0.52773 0.53148 0.53195 0.53743 0.54839 0.55545 0.55838 0.56548 0.57273 0.58460 0.59155 0.59663 0.60204 0.60940 0.61192 0.62281 0.62738 0.63533 0.64466 0.64971 0.65899 0.66406 0.67350 0.67833 0.68178 0.68954 0.70528 0.71292 0.74268 0.75285 0.92867 0.95032 0.95342 0.96396 0.96893 0.97758 0.98298 0.99341 1.00000 1.00590 1.00773 1.01683 1.03019 1.03402 1.03705 1.04385 1.05176 1.05827 1.06048 1.06242 1.06773 1.07151 1.07429 1.07890 1.08498 1.08666 1.08778 1.09759 1.09872 1.10509 1.11303 1.11519 1.12080 1.12476 1.12617 1.13159 1.13804 1.14532 1.14913 1.15807 1.16782 1.17324 1.19531 1.20078 1.23026 1.25045 1.25224 1.25874 1.27017 1.27458 1.27836 1.28279 1.29231 1.30096 1.30756 1.31976 1.32464 1.33066 1.33800 1.34380 1.34522 1.36259 1.36331 1.37411 1.37806 1.38566 1.39489 1.39940 1.40385 1.41398 1.42145 1.42835 1.43588 1.44488 1.45707 1.46924 1.47000 1.47625 1.48304 1.48695 1.50462 1.50932 1.52591 1.52672 1.53690 1.54975 1.56050 1.57298 1.58013 1.58777 1.59904 1.60158 1.60450 1.60757 1.62580 1.63444 1.63778 1.65461 1.66345 1.66548 1.68812 1.69036 1.71477 1.72296 1.72689 1.73329 1.73746 1.75302 1.75752 1.76999 1.77339 1.78360 1.79263 1.80317 1.81278 1.81662 1.83298 1.85849 1.86884 1.90704 2.03057 2.03190 2.04180 2.04750 2.05401 2.06033 2.06523 2.14555 2.19467 2.20733 2.22353 2.24437 2.28189 2.30385 2.31434 2.32299 2.32555 2.35143 2.35715 2.36261 2.37236 2.37581 2.38733 2.40996 2.42086 2.43983 2.44576 2.47738 2.49185 2.52995 2.55297 2.57057 2.59014 2.59858 2.60513 2.61236 2.62164 2.67851 2.69014 2.69871 2.70853 2.71283 2.71642 2.73285 2.74271 2.74952 2.75294 2.76040 2.77113 2.77525 2.78232 2.80421 2.81010 2.81778 2.83012 2.83544 2.85684 2.86340 2.90520 2.94467 3.05773 3.07274 3.07629 3.08670 3.08790 3.09482 3.09569 3.09851 3.10172 3.11032 3.11629 3.11921 3.12065 3.12273 3.12443 3.12938 3.13199 3.14821 3.15265 3.15941 3.16159 3.16577 3.16970 3.17024 3.18276 3.18694 3.19318 3.19781 3.20908 3.21981 3.29601 3.30169 3.30873 3.31430 3.31853 3.32105 3.32186 3.32505 3.34027 3.34401 3.35408 3.36307 3.37201 3.38272 3.38864 3.69607 3.70401 3.71015 3.71642 3.71801 3.72630 3.73497 3.73713 3.74109 3.74573 3.75397 3.76752 3.77839 3.79139 3.82508 3.90804 3.91135 3.91748 3.92263 3.93010 3.93093 3.93445 3.93886 3.94744 3.95168 3.95806 3.96295 3.96882 3.99686 4.00825 4.99612 5.01309 5.01487 5.01792 5.02453 5.02840 5.03282 5.04101 5.05080 5.06149 5.06477 5.08083 5.10554 5.13733 5.27086 5.35726 5.37860 5.40512 5.41202 5.43065 5.43139 5.44446 5.45653 5.46241 5.48059 5.49517 5.51023 5.51698 5.53951 5.55219 5.65254 5.66540 5.67012 5.67295 5.67450 5.68016 5.68617 5.68837 5.70467 5.72381 5.73173 5.78067 5.78998 5.79366 5.81316 49.87618 49.88003 49.89142 49.90161 49.90645 49.91142 49.92028 49.92877 49.93547 49.93939 49.94806 49.95917 49.96394 49.96639 50.00766 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 -0.788170 0.393343 0.335048 -0.729105 0.311195 -0.777079 0.388748 0.402990 0.396279 -0.756371 0.366505 -0.724271 0.380531 -0.762770 0.368492 0.397453 -0.753120 0.383868 0.389975 -0.765648 0.389993 0.390990 -0.767682 0.355286 0.396953 -0.780127 0.389749 0.395077 -0.801175 0.420474 0.398286 -0.813559 0.342084 0.455351 -0.877257 0.447976 0.425846 -0.765577 0.432642 0.335275 -0.766370 0.393976 0.337740 0.367471 0.438686 -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 -0.011744 -0.014920 0.007948 0.003476 -0.008692 0.003175 0.020723 0.015335 -0.015443 0.004699 0.017585 -0.016124 -0.003436 0.002340 -0.004923 0.00000 2.84105956e+00 -1.98764407e-02 1.15834645e+00 1.73935118e+02 2.52576215e+00 1.71360534e+02 -4.12144929e-01 1.04557667e+00 1.61950164e+02 -10.8390 -3.4238 -0.0007 0.0003 0.0007 2.7415 25.1926 32.1384 38.7451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8621 31.9611 38.6727 41.3393 47.9033 49.6815 56.0144 60.9459 62.4250 67.0942 71.2006 77.4722 81.8936 84.7102 98.9134 102.6152 147.1941 149.9299 154.4809 160.8014 163.3436 170.4577 174.6851 180.6469 186.4753 190.6254 196.1293 205.2196 208.9230 210.1849 213.3484 221.4339 226.7203 236.4238 238.1116 243.4086 253.4453 257.9357 262.3622 266.5590 269.9796 277.4947 281.0967 289.3354 299.6089 309.8877 384.5044 419.6655 441.7620 450.5376 459.8562 473.0024 478.1218 493.4975 522.4919 534.4141 542.5159 557.2794 567.3806 578.0186 589.3787 597.0230 607.6227 618.7454 633.1566 636.5852 654.1545 656.5215 686.9543 695.4433 707.0507 711.5735 730.8481 753.8506 767.0663 789.4870 796.6568 811.3603 830.9200 834.7339 852.8745 887.5446 889.1674 942.8159 1597.5509 1601.2324 1608.8216 1613.9332 1615.1219 1620.3544 1623.7656 1631.0870 1632.9355 1646.7501 1646.8502 1651.9271 1659.9543 1663.7675 1668.0427 3230.9076 3261.0238 3276.9930 3305.3474 3329.6400 3333.7331 3365.4641 3399.3110 3428.4383 3444.7274 3469.9188 3480.4671 3482.7107 3489.1040 3502.9958 3505.5285 3518.3236 3538.9556 3549.0633 3556.0311 3559.2793 3591.7683 3621.4670 3825.9617 3827.4158 3829.6069 3829.8213 3832.4609 3833.4965 3835.7997 5.8435 6.0870 5.8772 6.1265 6.5517 6.6765 6.3316 6.1394 6.1506 6.4571 6.6971 6.5916 6.5706 6.9141 6.7424 6.5385 4.2627 3.5299 3.3207 4.7086 4.5071 4.5274 2.4408 3.1820 5.0291 5.5926 5.3248 3.6414 2.7801 3.7398 4.3901 4.5170 2.0951 4.8236 3.2862 4.6709 1.8792 1.4872 1.7931 2.2987 2.5711 1.2080 3.7786 3.6803 3.2320 1.5794 1.1119 1.0799 1.0505 1.0585 1.0623 1.0660 1.0725 1.0421 1.0356 1.0393 1.0461 1.0380 1.0445 1.0535 1.0487 1.0499 1.0403 1.0345 1.0461 1.0363 1.0477 1.0414 1.0471 1.0442 1.0581 1.0586 1.0416 1.0559 1.0497 1.0348 1.0374 1.0451 1.0465 1.0356 1.0357 1.0352 1.0345 1.0309 1.0742 1.0774 1.0761 1.0728 1.0743 1.0774 1.0695 1.0697 1.0713 1.0672 1.0675 1.0673 1.0699 1.0670 1.0662 1.0669 1.0649 1.0664 1.0659 1.0640 1.0619 1.0722 1.0681 1.0579 1.0808 1.0630 1.0540 1.0564 1.0592 1.0597 1.0842 1.0510 1.0543 1.0778 1.0790 1.0781 1.0781 1.0676 1.0667 1.0663 1.0665 1.0669 1.0665 1.0669 1.0681 0.0021 0.0037 0.0052 0.0062 0.0089 0.0097 0.0117 0.0134 0.0141 0.0171 0.0200 0.0233 0.0260 0.0292 0.0389 0.0406 0.0544 0.0468 0.0467 0.0717 0.0709 0.0775 0.0439 0.0612 0.1030 0.1197 0.1207 0.0904 0.0715 0.0973 0.1177 0.1305 0.0634 0.1589 0.1098 0.1631 0.0711 0.0583 0.0727 0.0962 0.1104 0.0548 0.1759 0.1815 0.1709 0.0894 0.0969 0.1121 0.1208 0.1266 0.1323 0.1405 0.1445 0.1495 0.1666 0.1749 0.1814 0.1899 0.1981 0.2074 0.2146 0.2205 0.2263 0.2334 0.2471 0.2474 0.2642 0.2645 0.2911 0.2975 0.3117 0.3158 0.3278 0.3535 0.3639 0.3800 0.3879 0.4054 0.4257 0.4251 0.4439 0.4804 0.4819 0.5399 1.6153 1.6275 1.6410 1.6465 1.6512 1.6666 1.6614 1.6767 1.6831 1.7051 1.7058 1.7160 1.7370 1.7402 1.7478 6.5619 6.6724 6.7473 6.8610 6.9500 6.9531 7.1550 7.2716 7.3267 7.5564 7.5405 7.5224 7.5494 7.5973 7.6612 7.8499 7.6653 7.7799 7.9988 8.0393 8.0467 8.1949 8.2492 9.2000 9.2029 9.2157 9.2199 9.2290 9.2374 9.2595 3.1389 1.8515 1.2438 0.6765 0.6113 1.4434 3.2540 5.3615 1.8163 3.9163 2.8632 3.3066 1.0329 8.6202 0.8050 3.1018 21.5259 25.9197 20.2813 65.7096 9.0954 3.9321 7.5484 44.6069 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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/CONF327/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/ CONF327 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 1439.2391372055 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) -0.0484689903 PCM SMD-Coulomb. 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4.867849 5.607531 4.738516 4.830316 5.308152 4.171029 3.150922 3.629415 3.695096 5.416596 5.795183 4.550597 0.964917 0.000000 3.682755 6.794907 7.189545 3.641683 3.665100 4.260419 3.869613 3.710911 4.121696 7.026920 7.929855 6.395571 5.801778 6.628432 6.778317 6.138483 3.434752 3.579812 2.499640 5.371675 5.906320 5.262324 5.271411 5.910140 4.505098 1.711359 2.181395 2.203852 4.753087 5.354154 3.985643 0.992131 1.567541 0.000000 3.871915 3.770870 4.679983 5.946638 6.023054 5.010269 4.419786 5.530926 4.587346 3.971843 4.850557 3.759824 3.317864 4.259507 4.085212 3.957758 3.621455 3.672207 3.113744 2.760247 3.006616 2.937606 3.718031 4.611951 3.452910 4.113309 4.707119 3.794426 2.759418 3.155595 1.776015 2.753945 3.317997 3.093657 0.000000 3.905278 4.721259 5.571377 5.337734 5.344912 4.841257 4.321345 5.053708 4.433322 4.861461 5.749977 4.677845 4.157426 4.808255 4.775340 4.358806 3.097549 3.281852 2.399212 3.244262 3.703994 3.257274 3.739195 4.545643 3.274216 3.478264 4.051773 3.371998 3.300703 3.717569 2.343946 1.777355 2.360275 2.215092 0.981764 0.000000 4.836604 3.464205 4.874923 6.805643 6.801052 5.895109 5.353378 6.413114 5.389633 3.436651 4.278656 3.929877 3.576631 3.903130 3.620517 3.515285 3.796104 4.005503 3.404361 1.788243 2.150794 2.072706 3.209981 4.065201 3.183507 4.987642 5.585124 4.741444 3.108905 3.211703 2.201904 3.245900 3.641836 3.790743 0.983276 1.582093 0.000000 4.504190 5.879961 5.717144 4.296167 4.080777 2.792480 3.169871 3.577788 1.813518 6.181379 7.108983 5.325005 4.353191 4.414798 5.046504 4.303300 2.816172 1.841419 3.163220 5.865866 5.899145 5.343312 4.444776 5.102603 3.719344 4.835936 4.544576 4.579777 2.700207 3.093721 2.994582 4.308545 5.238578 4.355626 4.219518 4.104235 4.762671 0.000000 4.236028 4.903924 4.772666 4.905590 4.808178 3.093064 3.207292 4.141938 2.189630 5.241720 6.161461 4.361789 3.384216 3.657648 4.197103 3.660489 3.010291 2.143104 3.293389 5.171650 5.095585 4.729340 4.071897 4.844403 3.498075 4.957620 4.849248 4.566728 1.718976 2.167871 2.139961 4.312042 5.246835 4.414507 3.602284 3.699310 4.104758 0.989932 0.000000 5.312859 6.274102 6.034661 4.907510 4.630176 3.332305 3.856543 4.176350 2.386440 6.546733 7.435676 5.759825 4.778883 4.485549 5.229477 4.459804 3.374925 2.423328 3.906078 6.446935 6.413042 5.855208 4.779168 5.343133 4.130220 5.749931 5.389106 5.491586 3.183913 3.390781 3.678586 5.210132 6.119416 5.292336 5.056278 4.997384 5.517461 0.965455 1.561022 0.000000 2.733526 3.918968 3.565668 6.475770 6.929212 4.991855 4.097435 5.909613 4.991913 4.632204 5.279843 2.863648 2.937846 5.756918 5.382625 5.879761 5.973459 5.700526 5.459067 4.809912 4.614849 5.277462 6.224104 7.169626 6.006240 4.519592 5.195634 3.732988 3.609235 4.339328 3.090846 4.747790 5.313564 4.523474 2.735902 3.367305 3.372694 5.416276 4.704958 6.200458 0.000000 2.959871 3.674423 3.853987 6.206911 6.542858 4.915821 4.093534 5.693923 4.769650 4.232755 4.975476 3.003230 2.880690 5.173610 4.837318 5.165880 5.138859 4.966399 4.606815 3.967585 3.895413 4.392826 5.336807 6.268150 5.112807 4.186346 4.879390 3.539119 3.166286 3.824727 2.445340 3.931964 4.487955 3.854837 1.764628 2.430245 2.424647 4.946506 4.245134 5.771796 0.982732 0.000000 0.965227 6.693912 5.588948 4.515468 5.296441 3.318644 2.406393 3.982945 3.939189 7.453764 8.195082 5.237086 4.970592 7.731153 7.689201 7.814955 6.601877 6.098172 6.032915 7.407761 7.372365 7.605388 7.971707 8.870130 7.400682 3.321679 3.623045 2.384741 5.003611 5.980269 4.734367 5.209729 5.869184 4.453223 4.739851 4.798536 5.687254 5.338807 5.094841 6.095963 3.178124 3.619877 0.000000 3.264691 3.205502 2.599145 6.989036 7.408631 5.180441 4.358128 6.323930 5.093471 4.029798 4.631620 1.936071 2.162297 5.256825 4.832558 5.527423 6.164195 5.817432 5.788724 4.759094 4.374801 5.212289 6.150383 7.108733 6.029245 5.290068 5.877181 4.474009 3.241136 3.897593 2.936690 5.351171 5.979806 5.214246 3.043181 3.832328 3.542374 5.372339 4.553673 6.052968 0.974612 1.532309 3.697280 0.000000 0.988385 5.217516 4.437527 4.959050 5.538060 3.515361 2.552432 4.370054 3.760154 5.938458 6.693152 3.915205 3.648298 6.376914 6.252757 6.451295 5.673584 5.245076 5.125471 5.892872 5.824227 6.137019 6.657906 7.584941 6.194219 3.334884 3.839426 2.394513 3.758652 4.693363 3.365787 4.389131 5.081463 3.861426 3.304703 3.548630 4.214207 4.690367 4.224493 5.504786 1.750300 2.090724 1.558559 2.310569 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:-2.4259,2.3721,-.2119;3.59,1.8303,.2144;2.333,3.3965,1.5722;-4.9658,-.7949,.4792;-4.7524,-1.7296,.5888;-3.1451,.6675,1.9198;-2.8244,1.2713,1.2202;-4.3363,-.3159,1.0699;-2.4137,.0314,2.0655;4.2115,1.124,-.065;5.0781,1.5409,-.144;2.1695,2.8316,.8068;1.6853,2.0451,1.1497;3.3138,-.943,1.6375;3.7806,-.2962,1.0738;3.0476,-1.6645,1.031;-.405,-2.8999,.1055;-.6537,-2.3555,.8805;-.8114,-2.4433,-.6584;3.1128,-.7433,-1.882;3.5626,-.1075,-1.2917;2.926,-1.5229,-1.321;2.3075,-2.8095,-.1691;2.6202,-3.7207,-.2198;1.323,-2.8581,-.0774;-3.5251,.2498,-1.6887;-4.094,-.1684,-1.0083;-3.1309,1.0204,-1.2284;.9283,.4341,1.3249;1.7509,-.0766,1.507;.7669,.3115,.3592;-1.4771,-1.4734,-2.0536;-1.5123,-1.8178,-2.9543;-2.257,-.8683,-1.9537;.5784,.241,-1.4054;-.1077,-.398,-1.6965;1.4491,-.1163,-1.6902;-1.0566,-1.1612,2.223;-.306,-.5577,1.9941;-.8861,-1.4666,3.1229;.082,2.9195,-1.1516;.2735,1.9785,-1.3605;-2.9505,3.1819,-.2373;.7395,3.1303,-.4638;-1.5162,2.6309,-.4987; 0.3754445 0.2096892 0.1839858 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= 8.72D-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= 518 517 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22758014537 -1147.22758015 1 1.143318942842e+03 -5.590041450433e+03 1.860289276094e+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. PT223.600S Thu Jul 18 21:27:29 2024 -19.13128 -19.13005 -19.12804 -19.12742 -19.12742 -19.12713 -19.12040 -19.12005 -19.11677 -19.11447 -19.11441 -19.11437 -19.11427 -19.11379 -19.11251 -1.03094 -1.02381 -1.02112 -1.02039 -1.01691 -1.01509 -1.01160 -1.00988 -1.00701 -1.00004 -0.99755 -0.99636 -0.99352 -0.99019 -0.98866 -0.54847 -0.54116 -0.53943 -0.53743 -0.53704 -0.53446 -0.53140 -0.52959 -0.52926 -0.52802 -0.52699 -0.52238 -0.52143 -0.51979 -0.51787 -0.44653 -0.43870 -0.43583 -0.42598 -0.41728 -0.40774 -0.40618 -0.40117 -0.39764 -0.39153 -0.38783 -0.38256 -0.37851 -0.37325 -0.36197 -0.33285 -0.32981 -0.32863 -0.32772 -0.32738 -0.32587 -0.32411 -0.32174 -0.32073 -0.31823 -0.31655 -0.31554 -0.31538 -0.31289 -0.31271 -0.00126 0.02270 0.03370 0.04247 0.05182 0.05817 0.07078 0.07633 0.08609 0.08977 0.09959 0.10695 0.10826 0.11038 0.11326 0.11956 0.12830 0.12968 0.13137 0.14499 0.14754 0.14905 0.15142 0.15216 0.15730 0.16227 0.17123 0.17310 0.17777 0.18393 0.18950 0.19129 0.19482 0.19664 0.20191 0.20622 0.21245 0.21291 0.21663 0.21800 0.22064 0.22412 0.22869 0.23297 0.23642 0.23759 0.24443 0.24853 0.25227 0.25639 0.26003 0.26278 0.26611 0.26904 0.27211 0.27447 0.27866 0.27982 0.28455 0.28659 0.29052 0.29237 0.29627 0.29897 0.30042 0.30385 0.30636 0.30999 0.31561 0.32340 0.33656 0.34582 0.34876 0.35712 0.36849 0.37575 0.38820 0.41010 0.41983 0.43001 0.44001 0.44281 0.45891 0.46859 0.47362 0.48277 0.48680 0.50889 0.51265 0.52254 0.52773 0.53148 0.53195 0.53743 0.54839 0.55545 0.55838 0.56548 0.57273 0.58460 0.59155 0.59663 0.60204 0.60940 0.61192 0.62281 0.62738 0.63533 0.64466 0.64971 0.65899 0.66406 0.67350 0.67833 0.68178 0.68954 0.70528 0.71292 0.74268 0.75285 0.92867 0.95032 0.95342 0.96396 0.96893 0.97758 0.98298 0.99341 1.00000 1.00590 1.00773 1.01683 1.03019 1.03402 1.03705 1.04385 1.05176 1.05827 1.06048 1.06242 1.06773 1.07151 1.07429 1.07890 1.08498 1.08666 1.08778 1.09759 1.09872 1.10509 1.11303 1.11519 1.12080 1.12476 1.12617 1.13159 1.13804 1.14532 1.14913 1.15807 1.16782 1.17324 1.19531 1.20078 1.23026 1.25045 1.25224 1.25874 1.27017 1.27458 1.27836 1.28279 1.29231 1.30096 1.30756 1.31976 1.32464 1.33066 1.33800 1.34380 1.34522 1.36259 1.36331 1.37411 1.37806 1.38566 1.39489 1.39940 1.40385 1.41398 1.42145 1.42835 1.43588 1.44488 1.45707 1.46924 1.47000 1.47625 1.48304 1.48695 1.50462 1.50932 1.52591 1.52672 1.53690 1.54975 1.56050 1.57298 1.58013 1.58777 1.59904 1.60158 1.60450 1.60757 1.62580 1.63444 1.63778 1.65461 1.66345 1.66548 1.68812 1.69036 1.71477 1.72296 1.72689 1.73329 1.73746 1.75302 1.75752 1.76999 1.77339 1.78360 1.79263 1.80317 1.81278 1.81662 1.83298 1.85849 1.86884 1.90704 2.03056 2.03190 2.04180 2.04750 2.05401 2.06033 2.06523 2.14555 2.19467 2.20733 2.22353 2.24437 2.28189 2.30385 2.31434 2.32299 2.32555 2.35143 2.35715 2.36261 2.37236 2.37581 2.38733 2.40996 2.42086 2.43983 2.44576 2.47738 2.49185 2.52995 2.55297 2.57057 2.59014 2.59858 2.60513 2.61236 2.62164 2.67851 2.69014 2.69871 2.70853 2.71283 2.71642 2.73285 2.74271 2.74952 2.75294 2.76040 2.77113 2.77525 2.78232 2.80421 2.81010 2.81778 2.83012 2.83544 2.85684 2.86340 2.90520 2.94467 3.05773 3.07274 3.07629 3.08670 3.08790 3.09482 3.09569 3.09851 3.10172 3.11032 3.11629 3.11921 3.12065 3.12273 3.12443 3.12938 3.13199 3.14821 3.15265 3.15941 3.16159 3.16577 3.16970 3.17024 3.18276 3.18694 3.19318 3.19781 3.20908 3.21981 3.29601 3.30169 3.30873 3.31430 3.31853 3.32105 3.32186 3.32505 3.34027 3.34401 3.35408 3.36307 3.37201 3.38272 3.38864 3.69607 3.70401 3.71015 3.71642 3.71801 3.72630 3.73497 3.73713 3.74109 3.74573 3.75397 3.76752 3.77839 3.79139 3.82508 3.90804 3.91135 3.91748 3.92263 3.93010 3.93093 3.93445 3.93886 3.94744 3.95168 3.95806 3.96295 3.96882 3.99686 4.00825 4.99612 5.01309 5.01487 5.01792 5.02453 5.02840 5.03282 5.04101 5.05080 5.06149 5.06477 5.08083 5.10554 5.13732 5.27086 5.35726 5.37860 5.40512 5.41202 5.43065 5.43139 5.44446 5.45652 5.46241 5.48059 5.49517 5.51023 5.51698 5.53950 5.55218 5.65254 5.66540 5.67012 5.67295 5.67450 5.68016 5.68617 5.68837 5.70467 5.72381 5.73173 5.78067 5.78998 5.79366 5.81316 49.87618 49.88003 49.89142 49.90161 49.90645 49.91142 49.92028 49.92877 49.93547 49.93939 49.94806 49.95916 49.96394 49.96639 50.00766 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 -0.788171 0.393343 0.335048 -0.729105 0.311195 -0.777078 0.388748 0.402990 0.396278 -0.756372 0.366505 -0.724273 0.380532 -0.762772 0.368493 0.397454 -0.753119 0.383868 0.389974 -0.765648 0.389993 0.390990 -0.767682 0.355286 0.396953 -0.780128 0.389749 0.395077 -0.801175 0.420474 0.398286 -0.813559 0.342084 0.455351 -0.877260 0.447977 0.425847 -0.765577 0.432642 0.335275 -0.766370 0.393976 0.337741 0.367471 0.438686 -0.00000 7.2213 -0.0505 2.9442 7.7986 -120.6905 -85.1056 -109.9329 11.6694 8.0308 11.4315 -15.4475 20.1374 -4.6899 11.6694 8.0308 11.4315 267.5200 12.6872 20.8316 25.5502 49.7878 -5.5338 -16.0778 -34.1369 31.1677 26.7508 -5000.8192 -1764.0496 -1166.0790 322.8887 37.0239 -149.8939 176.1812 71.2091 39.3482 -688.7138 -1255.8108 -495.0680 25.9395 60.8001 159.7013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF327 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275801 RMSD=8.085e-09 Dipole=-2.4875638,1.5801028,-0.8538659 Quadrupole=-12.5866526,19.4212507,-6.834598,6.3690914,2.4268335,-5.4447225 PG=C01 [X(H30O15)] 0 3.2757057565 0.821383176 0.4043005163 0 -2.239805945 3.3190453752 0.4870809909 0 -0.3757426247 4.3386953748 -0.6799396665 0 3.9506498403 -2.9509166009 -1.1030655477 0 3.3088140353 -3.6242996853 -1.3598183464 0 3.0772545546 -0.5336943488 -2.0637270656 0 3.0901474507 -0.0106399001 -1.2372430219 0 3.6358883038 -2.1186122207 -1.5307080254 0 2.1288677348 -0.6973066357 -2.2497344361 0 -3.1274666082 2.9544969781 0.6932385558 0 -3.6809630841 3.7076418434 0.9328924981 0 -0.510106354 3.6190746538 -0.050696449 0 -0.4700907701 2.787831879 -0.5779970295 0 -3.3476805182 1.1156011065 -1.4390508109 0 -3.4411663081 1.7732976871 -0.7230070091 0 -3.468453518 0.2463165436 -1.0041156894 0 -1.0584536632 -2.6488496904 -0.6683020846 0 -0.5741878986 -2.1415778687 -1.3515833125 0 -0.482718609 -2.6120445641 0.1218466057 0 -3.0826957792 0.4578373066 2.0198773524 0 -3.1640965488 1.3382030287 1.6034824959 0 -3.2984686944 -0.1801202251 1.3101239819 0 -3.3832591359 -1.3341172179 -0.1131541299 0 -4.1006496628 -1.9734082026 -0.1990120142 0 -2.5471722467 -1.8265347171 -0.3097283271 0 3.1973737795 -1.8223851502 1.3516507805 0 3.4916801174 -2.309439535 0.5530897045 0 3.2298974449 -0.8806275893 1.0814509514 0 -0.5942376149 1.0875788698 -1.1191398255 0 -1.5610324882 1.0821605455 -1.3086595056 0 -0.5152843663 0.7049304885 -0.2129939034 0 0.5682393144 -2.3919330466 1.5975619287 0 0.4290625523 -2.8902548292 2.4120366781 0 1.5443932767 -2.2268688119 1.5327523934 0 -0.3890107057 0.187674252 1.4813295496 0 -0.1021736785 -0.7459491662 1.5809881171 0 -1.3240089582 0.2389425099 1.7812981894 0 0.3628713912 -1.0349727328 -2.486559247 0 0.0013014231 -0.2091010864 -2.0776977249 0 0.0672411759 -1.0270901647 -3.4056046281 0 1.3509361897 2.2902881791 1.6730576735 0 0.7244651783 1.5348751723 1.724504501 0 4.1285025562 1.2570885246 0.5249742771 0 0.8812213899 2.9272532442 1.1042763174 0 2.6070265029 1.4169347303 0.8227404812 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:3.2757,.8214,.4043;-2.2398,3.319,.4871;-.3757,4.3387,-.6799;3.9506,-2.9509,-1.1031;3.3088,-3.6243,-1.3598;3.0773,-.5337,-2.0637;3.0901,-.0106,-1.2372;3.6359,-2.1186,-1.5307;2.1289,-.6973,-2.2497;-3.1275,2.9545,.6932;-3.681,3.7076,.9329;-.5101,3.6191,-.0507;-.4701,2.7878,-.578;-3.3477,1.1156,-1.4391;-3.4412,1.7733,-.723;-3.4685,.2463,-1.0041;-1.0585,-2.6488,-.6683;-.5742,-2.1416,-1.3516;-.4827,-2.612,.1218;-3.0827,.4578,2.0199;-3.1641,1.3382,1.6035;-3.2985,-.1801,1.3101;-3.3833,-1.3341,-.1132;-4.1006,-1.9734,-.199;-2.5472,-1.8265,-.3097;3.1974,-1.8224,1.3517;3.4917,-2.3094,.5531;3.2299,-.8806,1.0815;-.5942,1.0876,-1.1191;-1.561,1.0822,-1.3087;-.5153,.7049,-.213;.5682,-2.3919,1.5976;.4291,-2.8903,2.412;1.5444,-2.2269,1.5328;-.389,.1877,1.4813;-.1022,-.7459,1.581;-1.324,.2389,1.7813;.3629,-1.035,-2.4866;.0013,-.2091,-2.0777;.0672,-1.0271,-3.4056;1.3509,2.2903,1.6731;.7245,1.5349,1.7245;4.1285,1.2571,.525;.8812,2.9273,1.1043;2.607,1.4169,.8227; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF327/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/ CONF327 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 1439.2391372055 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) -0.0484689903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.055249 0.000000 5.184606 2.424120 0.000000 4.118003 8.953364 8.487352 0.000000 4.783023 9.077900 8.800425 0.965049 0.000000 2.822548 7.044243 6.130109 2.743839 3.178199 0.000000 1.849692 6.516786 5.589248 3.066544 3.622344 0.978176 0.000000 3.538017 8.256111 7.649432 0.987261 1.550250 1.762993 2.197158 0.000000 3.265817 6.535025 5.839405 3.116488 3.278950 0.980207 1.555863 2.192765 0.000000 6.755315 0.981498 3.372478 9.391504 9.429810 7.633276 7.153847 8.742159 7.044559 0.000000 7.550175 1.557783 3.731479 10.330684 10.386090 8.523037 8.023905 9.672170 7.955301 0.964894 0.000000 4.729321 1.836051 0.965326 8.010656 8.292432 5.845249 5.248290 7.231926 5.516439 2.801014 3.321088 0.000000 4.343135 2.132714 1.557071 7.263049 7.483769 5.081692 4.576172 6.468378 4.657841 2.950502 3.665861 0.985196 0.000000 6.881406 3.129303 4.449382 8.361524 8.172017 6.662596 6.538713 7.696673 5.825498 2.824303 3.529287 4.030724 3.437774 0.000000 6.877015 2.301503 3.997492 8.780751 8.666131 7.043405 6.790061 8.116899 6.281724 1.870666 2.557576 3.528457 3.142865 0.976741 0.000000 6.913611 3.629725 5.139797 8.079306 7.812781 6.676637 6.567771 7.506122 5.811368 3.214269 3.972145 4.586537 3.953613 0.979495 1.552881 0.000000 5.654903 6.192437 7.020827 5.037001 4.527993 4.850276 4.949216 4.802264 4.058136 6.126345 7.060196 6.322104 5.469171 4.472774 5.023515 3.781912 0.000000 5.165651 5.997781 6.518008 4.603363 4.156469 4.052835 4.240439 4.213948 3.193604 6.055618 7.006015 5.906059 4.990827 4.278917 4.892946 3.768229 0.979138 0.000000 5.098427 6.196659 6.997649 4.611941 4.194724 4.665799 4.623830 4.465124 4.013851 6.189311 7.129165 6.233568 5.445053 4.953761 5.356997 4.283997 0.978346 1.549420 0.000000 6.570504 3.353571 5.447721 8.416670 8.302866 7.456805 6.995162 8.023972 6.835520 2.827593 3.478605 4.571533 4.359304 3.530872 3.063062 3.055828 4.579887 4.941287 4.448211 0.000000 6.570859 2.454466 4.689551 8.737366 8.677912 7.477091 7.000333 8.246970 6.856096 1.855341 2.516164 3.870704 3.757385 3.056184 2.382987 2.843311 5.048894 5.248706 4.998949 0.977269 0.000000 6.711430 3.747309 5.737802 8.127147 7.914995 7.222031 6.879841 7.740374 6.511225 3.199315 3.924704 4.905169 4.513697 3.039618 2.823088 2.359332 3.876398 4.284123 3.905728 0.978416 1.552231 0.000000 7.018244 4.829046 6.445712 7.574971 7.182127 6.795855 6.702250 7.203702 5.945927 4.371260 5.157730 5.726519 5.068835 2.785747 3.167223 1.816271 2.727899 3.174363 3.178279 2.802010 3.183735 1.834290 0.000000 7.911098 5.651861 7.344990 8.160653 7.679392 7.554618 7.525819 7.851657 6.681376 5.101710 5.807898 6.647546 5.999500 3.412717 3.840221 2.444390 3.151414 3.713844 3.687849 3.445382 3.884957 2.477270 0.964735 0.000000 6.436398 5.215973 6.546925 6.641936 6.215080 6.031760 5.994759 6.309226 5.186919 4.919446 5.784177 5.819914 5.067407 3.251514 3.732133 2.372266 1.738120 2.253305 2.250611 3.306388 3.749205 2.428796 0.990029 1.564328 0.000000 2.809470 7.532909 7.406310 2.804753 3.257511 3.652391 3.161691 2.930535 3.921413 7.953346 8.835614 6.732122 6.199027 7.697890 7.829646 7.366303 4.782815 4.651240 3.959679 6.714552 7.107816 6.700353 6.759348 7.462473 5.979967 0.000000 3.141788 8.033314 7.789417 1.834393 2.328415 3.189475 2.941258 2.097480 3.508854 8.458237 9.369970 7.178171 6.554171 7.904200 8.146258 7.576294 4.723422 4.493021 4.009163 7.282287 7.662114 7.156341 6.975667 7.636887 6.119264 0.980580 0.000000 1.832341 6.921574 6.583652 3.094785 3.673385 3.167934 2.480474 2.919042 3.513213 7.434714 8.296643 5.959589 5.468206 7.321365 7.402870 7.105455 4.957641 4.688360 4.207394 6.520810 6.788143 6.569822 6.735471 7.521348 6.017030 0.980292 1.545704 0.000000 4.167516 3.204260 3.287917 6.079943 6.123197 4.123182 3.846391 5.323816 3.446645 3.631439 4.539101 2.749022 1.788605 2.772107 2.955019 2.997010 3.792051 3.237574 3.903805 4.054926 3.752287 3.849838 3.828219 4.744597 3.600161 5.380429 5.570530 4.831195 0.000000 5.137730 2.947723 3.522104 6.832761 6.772650 4.969388 4.778367 6.107556 4.203271 3.157049 4.051150 3.020406 2.152519 1.791712 2.086998 2.104670 3.818780 3.371675 4.105638 3.712734 3.334058 3.386748 3.253942 4.125224 3.229682 6.177060 6.363880 5.702471 0.985210 0.000000 3.842684 3.208999 3.666300 5.839693 5.889072 4.226788 3.815792 5.190472 3.620238 3.564450 4.511192 2.918665 2.115124 3.113573 3.156312 3.091506 3.427854 3.066344 3.333992 3.411506 3.273656 3.293830 3.520364 4.475325 3.247498 4.755972 5.072384 4.268017 0.986790 1.560889 0.000000 4.368026 6.460152 7.167948 4.364236 4.216109 4.811782 4.479587 4.389903 4.484307 6.562039 7.463399 6.325488 5.713243 6.071099 6.229729 5.479414 2.801120 3.172582 1.825020 4.650685 5.276768 4.463874 4.433944 5.020096 3.696379 2.701334 3.105517 3.104004 4.564956 5.004922 3.747359 0.000000 5.090249 7.027355 7.903528 4.976063 4.801946 5.709532 5.356379 5.140467 5.424986 7.054381 7.912801 7.022711 6.479926 6.718746 6.823188 6.057954 3.429208 3.966341 2.480669 4.867849 5.607531 4.738516 4.830316 5.308152 4.171029 3.150922 3.629415 3.695096 5.416596 5.795183 4.550597 0.964917 0.000000 3.682755 6.794907 7.189545 3.641683 3.665100 4.260419 3.869613 3.710911 4.121696 7.026920 7.929855 6.395571 5.801778 6.628432 6.778317 6.138483 3.434752 3.579812 2.499640 5.371675 5.906320 5.262324 5.271411 5.910140 4.505098 1.711359 2.181395 2.203852 4.753087 5.354154 3.985643 0.992131 1.567541 0.000000 3.871915 3.770870 4.679983 5.946638 6.023054 5.010269 4.419786 5.530926 4.587346 3.971843 4.850557 3.759824 3.317864 4.259507 4.085212 3.957758 3.621455 3.672207 3.113744 2.760247 3.006616 2.937606 3.718031 4.611951 3.452910 4.113309 4.707119 3.794426 2.759418 3.155595 1.776015 2.753945 3.317997 3.093657 0.000000 3.905278 4.721259 5.571377 5.337734 5.344912 4.841257 4.321345 5.053708 4.433322 4.861461 5.749977 4.677845 4.157426 4.808255 4.775340 4.358806 3.097549 3.281852 2.399212 3.244262 3.703994 3.257274 3.739195 4.545643 3.274216 3.478264 4.051773 3.371998 3.300703 3.717569 2.343946 1.777355 2.360275 2.215092 0.981764 0.000000 4.836604 3.464205 4.874923 6.805643 6.801052 5.895109 5.353378 6.413114 5.389633 3.436651 4.278656 3.929877 3.576631 3.903130 3.620517 3.515285 3.796104 4.005503 3.404361 1.788243 2.150794 2.072706 3.209981 4.065201 3.183507 4.987642 5.585124 4.741444 3.108905 3.211703 2.201904 3.245900 3.641836 3.790743 0.983276 1.582093 0.000000 4.504190 5.879961 5.717144 4.296167 4.080777 2.792480 3.169871 3.577788 1.813518 6.181379 7.108983 5.325005 4.353191 4.414798 5.046504 4.303300 2.816172 1.841419 3.163220 5.865866 5.899145 5.343312 4.444776 5.102603 3.719344 4.835936 4.544576 4.579777 2.700207 3.093721 2.994582 4.308545 5.238578 4.355626 4.219518 4.104235 4.762671 0.000000 4.236028 4.903924 4.772666 4.905590 4.808178 3.093064 3.207292 4.141938 2.189630 5.241720 6.161461 4.361789 3.384216 3.657648 4.197103 3.660489 3.010291 2.143104 3.293389 5.171650 5.095585 4.729340 4.071897 4.844403 3.498075 4.957620 4.849248 4.566728 1.718976 2.167871 2.139961 4.312042 5.246835 4.414507 3.602284 3.699310 4.104758 0.989932 0.000000 5.312859 6.274102 6.034661 4.907510 4.630176 3.332305 3.856543 4.176350 2.386440 6.546733 7.435676 5.759825 4.778883 4.485549 5.229477 4.459804 3.374925 2.423328 3.906078 6.446935 6.413042 5.855208 4.779168 5.343133 4.130220 5.749931 5.389106 5.491586 3.183913 3.390781 3.678586 5.210132 6.119416 5.292336 5.056278 4.997384 5.517461 0.965455 1.561022 0.000000 2.733526 3.918968 3.565668 6.475770 6.929212 4.991855 4.097435 5.909613 4.991913 4.632204 5.279843 2.863648 2.937846 5.756918 5.382625 5.879761 5.973459 5.700526 5.459067 4.809912 4.614849 5.277462 6.224104 7.169626 6.006240 4.519592 5.195634 3.732988 3.609235 4.339328 3.090846 4.747790 5.313564 4.523474 2.735902 3.367305 3.372694 5.416276 4.704958 6.200458 0.000000 2.959871 3.674423 3.853987 6.206911 6.542858 4.915821 4.093534 5.693923 4.769650 4.232755 4.975476 3.003230 2.880690 5.173610 4.837318 5.165880 5.138859 4.966399 4.606815 3.967585 3.895413 4.392826 5.336807 6.268150 5.112807 4.186346 4.879390 3.539119 3.166286 3.824727 2.445340 3.931964 4.487955 3.854837 1.764628 2.430245 2.424647 4.946506 4.245134 5.771796 0.982732 0.000000 0.965227 6.693912 5.588948 4.515468 5.296441 3.318644 2.406393 3.982945 3.939189 7.453764 8.195082 5.237086 4.970592 7.731153 7.689201 7.814955 6.601877 6.098172 6.032915 7.407761 7.372365 7.605388 7.971707 8.870130 7.400682 3.321679 3.623045 2.384741 5.003611 5.980269 4.734367 5.209729 5.869184 4.453223 4.739851 4.798536 5.687254 5.338807 5.094841 6.095963 3.178124 3.619877 0.000000 3.264691 3.205502 2.599145 6.989036 7.408631 5.180441 4.358128 6.323930 5.093471 4.029798 4.631620 1.936071 2.162297 5.256825 4.832558 5.527423 6.164195 5.817432 5.788724 4.759094 4.374801 5.212289 6.150383 7.108733 6.029245 5.290068 5.877181 4.474009 3.241136 3.897593 2.936690 5.351171 5.979806 5.214246 3.043181 3.832328 3.542374 5.372339 4.553673 6.052968 0.974612 1.532309 3.697280 0.000000 0.988385 5.217516 4.437527 4.959050 5.538060 3.515361 2.552432 4.370054 3.760154 5.938458 6.693152 3.915205 3.648298 6.376914 6.252757 6.451295 5.673584 5.245076 5.125471 5.892872 5.824227 6.137019 6.657906 7.584941 6.194219 3.334884 3.839426 2.394513 3.758652 4.693363 3.365787 4.389131 5.081463 3.861426 3.304703 3.548630 4.214207 4.690367 4.224493 5.504786 1.750300 2.090724 1.558559 2.310569 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:-2.4259,2.3721,-.2119;3.59,1.8303,.2144;2.333,3.3965,1.5722;-4.9658,-.7949,.4792;-4.7524,-1.7296,.5888;-3.1451,.6675,1.9198;-2.8244,1.2713,1.2202;-4.3363,-.3159,1.0699;-2.4137,.0314,2.0655;4.2115,1.124,-.065;5.0781,1.5409,-.144;2.1695,2.8316,.8068;1.6853,2.0451,1.1497;3.3138,-.943,1.6375;3.7806,-.2962,1.0738;3.0476,-1.6645,1.031;-.405,-2.8999,.1055;-.6537,-2.3555,.8805;-.8114,-2.4433,-.6584;3.1128,-.7433,-1.882;3.5626,-.1075,-1.2917;2.926,-1.5229,-1.321;2.3075,-2.8095,-.1691;2.6202,-3.7207,-.2198;1.323,-2.8581,-.0774;-3.5251,.2498,-1.6887;-4.094,-.1684,-1.0083;-3.1309,1.0204,-1.2284;.9283,.4341,1.3249;1.7509,-.0766,1.507;.7669,.3115,.3592;-1.4771,-1.4734,-2.0536;-1.5123,-1.8178,-2.9543;-2.257,-.8683,-1.9537;.5784,.241,-1.4054;-.1077,-.398,-1.6965;1.4491,-.1163,-1.6902;-1.0566,-1.1612,2.223;-.306,-.5577,1.9941;-.8861,-1.4666,3.1229;.082,2.9195,-1.1516;.2735,1.9785,-1.3605;-2.9505,3.1819,-.2373;.7395,3.1303,-.4638;-1.5162,2.6309,-.4987; 0.3754445 0.2096892 0.1839858 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= 8.72D-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= 518 517 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22758014537 -1147.22758015 1 1.143318942842e+03 -5.590041450433e+03 1.860289276094e+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. PT16248.400S Thu Jul 18 21:45:37 2024 -19.13128 -19.13005 -19.12804 -19.12742 -19.12742 -19.12713 -19.12040 -19.12005 -19.11677 -19.11447 -19.11441 -19.11437 -19.11427 -19.11379 -19.11251 -1.03094 -1.02381 -1.02112 -1.02039 -1.01691 -1.01509 -1.01160 -1.00988 -1.00701 -1.00004 -0.99755 -0.99636 -0.99352 -0.99019 -0.98866 -0.54847 -0.54116 -0.53943 -0.53743 -0.53704 -0.53446 -0.53140 -0.52959 -0.52926 -0.52802 -0.52699 -0.52238 -0.52143 -0.51979 -0.51787 -0.44653 -0.43870 -0.43583 -0.42598 -0.41728 -0.40774 -0.40618 -0.40117 -0.39764 -0.39153 -0.38783 -0.38256 -0.37851 -0.37325 -0.36197 -0.33285 -0.32981 -0.32863 -0.32772 -0.32738 -0.32587 -0.32411 -0.32174 -0.32073 -0.31823 -0.31655 -0.31554 -0.31538 -0.31289 -0.31271 -0.00126 0.02270 0.03370 0.04247 0.05182 0.05817 0.07078 0.07633 0.08609 0.08977 0.09959 0.10695 0.10826 0.11038 0.11326 0.11956 0.12830 0.12968 0.13137 0.14499 0.14754 0.14905 0.15142 0.15216 0.15730 0.16227 0.17123 0.17310 0.17777 0.18393 0.18950 0.19129 0.19482 0.19664 0.20191 0.20622 0.21245 0.21291 0.21663 0.21800 0.22064 0.22412 0.22869 0.23297 0.23642 0.23759 0.24443 0.24853 0.25227 0.25639 0.26003 0.26278 0.26611 0.26904 0.27211 0.27447 0.27866 0.27982 0.28455 0.28659 0.29052 0.29237 0.29627 0.29897 0.30042 0.30385 0.30636 0.30999 0.31561 0.32340 0.33656 0.34582 0.34876 0.35712 0.36849 0.37575 0.38820 0.41010 0.41983 0.43001 0.44001 0.44281 0.45891 0.46859 0.47362 0.48277 0.48680 0.50889 0.51265 0.52254 0.52773 0.53148 0.53195 0.53743 0.54839 0.55545 0.55838 0.56548 0.57273 0.58460 0.59155 0.59663 0.60204 0.60940 0.61192 0.62281 0.62738 0.63533 0.64466 0.64971 0.65899 0.66406 0.67350 0.67833 0.68178 0.68954 0.70528 0.71292 0.74268 0.75285 0.92867 0.95032 0.95342 0.96396 0.96893 0.97758 0.98298 0.99341 1.00000 1.00590 1.00773 1.01683 1.03019 1.03402 1.03705 1.04385 1.05176 1.05827 1.06048 1.06242 1.06773 1.07151 1.07429 1.07890 1.08498 1.08666 1.08778 1.09759 1.09872 1.10509 1.11303 1.11519 1.12080 1.12476 1.12617 1.13159 1.13804 1.14532 1.14913 1.15807 1.16782 1.17324 1.19531 1.20078 1.23026 1.25045 1.25224 1.25874 1.27017 1.27458 1.27836 1.28279 1.29231 1.30096 1.30756 1.31976 1.32464 1.33066 1.33800 1.34380 1.34522 1.36259 1.36331 1.37411 1.37806 1.38566 1.39489 1.39940 1.40385 1.41398 1.42145 1.42835 1.43588 1.44488 1.45707 1.46924 1.47000 1.47625 1.48304 1.48695 1.50462 1.50932 1.52591 1.52672 1.53690 1.54975 1.56050 1.57298 1.58013 1.58777 1.59904 1.60158 1.60450 1.60757 1.62580 1.63444 1.63778 1.65461 1.66345 1.66548 1.68812 1.69036 1.71477 1.72296 1.72689 1.73329 1.73746 1.75302 1.75752 1.76999 1.77339 1.78360 1.79263 1.80317 1.81278 1.81662 1.83298 1.85849 1.86884 1.90704 2.03056 2.03190 2.04180 2.04750 2.05401 2.06033 2.06523 2.14555 2.19467 2.20733 2.22353 2.24437 2.28189 2.30385 2.31434 2.32299 2.32555 2.35143 2.35715 2.36261 2.37236 2.37581 2.38733 2.40996 2.42086 2.43983 2.44576 2.47738 2.49185 2.52995 2.55297 2.57057 2.59014 2.59858 2.60513 2.61236 2.62164 2.67851 2.69014 2.69871 2.70853 2.71283 2.71642 2.73285 2.74271 2.74952 2.75294 2.76040 2.77113 2.77525 2.78232 2.80421 2.81010 2.81778 2.83012 2.83544 2.85684 2.86340 2.90520 2.94467 3.05773 3.07274 3.07629 3.08670 3.08790 3.09482 3.09569 3.09851 3.10172 3.11032 3.11629 3.11921 3.12065 3.12273 3.12443 3.12938 3.13199 3.14821 3.15265 3.15941 3.16159 3.16577 3.16970 3.17024 3.18276 3.18694 3.19318 3.19781 3.20908 3.21981 3.29601 3.30169 3.30873 3.31430 3.31853 3.32105 3.32186 3.32505 3.34027 3.34401 3.35408 3.36307 3.37201 3.38272 3.38864 3.69607 3.70401 3.71015 3.71642 3.71801 3.72630 3.73497 3.73713 3.74109 3.74573 3.75397 3.76752 3.77839 3.79139 3.82508 3.90804 3.91135 3.91748 3.92263 3.93010 3.93093 3.93445 3.93886 3.94744 3.95168 3.95806 3.96295 3.96882 3.99686 4.00825 4.99612 5.01309 5.01487 5.01792 5.02453 5.02840 5.03282 5.04101 5.05080 5.06149 5.06477 5.08083 5.10554 5.13732 5.27086 5.35726 5.37860 5.40512 5.41202 5.43065 5.43139 5.44446 5.45652 5.46241 5.48059 5.49517 5.51023 5.51698 5.53950 5.55218 5.65254 5.66540 5.67012 5.67295 5.67450 5.68016 5.68617 5.68837 5.70467 5.72381 5.73173 5.78067 5.78998 5.79366 5.81316 49.87618 49.88003 49.89142 49.90161 49.90645 49.91142 49.92028 49.92877 49.93547 49.93939 49.94806 49.95916 49.96394 49.96639 50.00766 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 -0.788171 0.393343 0.335048 -0.729105 0.311195 -0.777078 0.388748 0.402990 0.396278 -0.756372 0.366505 -0.724273 0.380532 -0.762772 0.368493 0.397454 -0.753119 0.383868 0.389974 -0.765648 0.389993 0.390990 -0.767682 0.355286 0.396953 -0.780128 0.389749 0.395077 -0.801175 0.420474 0.398286 -0.813559 0.342084 0.455351 -0.877260 0.447977 0.425847 -0.765577 0.432642 0.335275 -0.766370 0.393976 0.337741 0.367471 0.438686 -0.00000 7.2213 -0.0505 2.9442 7.7986 -120.6905 -85.1056 -109.9329 11.6694 8.0308 11.4315 -15.4475 20.1374 -4.6899 11.6694 8.0308 11.4315 267.5200 12.6872 20.8316 25.5502 49.7878 -5.5338 -16.0778 -34.1369 31.1677 26.7508 -5000.8192 -1764.0496 -1166.0790 322.8887 37.0239 -149.8939 176.1812 71.2091 39.3482 -688.7138 -1255.8108 -495.0680 25.9395 60.8001 159.7013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF327water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2275801 RMSD=8.085e-09 Dipole=-2.4875638,1.5801028,-0.8538659 Quadrupole=-12.5866526,19.4212507,-6.834598,6.3690914,2.4268335,-5.4447225 PG=C01 [X(H30O15)] 0 3.2757057565 0.821383176 0.4043005163 0 -2.239805945 3.3190453752 0.4870809909 0 -0.3757426247 4.3386953748 -0.6799396665 0 3.9506498403 -2.9509166009 -1.1030655477 0 3.3088140353 -3.6242996853 -1.3598183464 0 3.0772545546 -0.5336943488 -2.0637270656 0 3.0901474507 -0.0106399001 -1.2372430219 0 3.6358883038 -2.1186122207 -1.5307080254 0 2.1288677348 -0.6973066357 -2.2497344361 0 -3.1274666082 2.9544969781 0.6932385558 0 -3.6809630841 3.7076418434 0.9328924981 0 -0.510106354 3.6190746538 -0.050696449 0 -0.4700907701 2.787831879 -0.5779970295 0 -3.3476805182 1.1156011065 -1.4390508109 0 -3.4411663081 1.7732976871 -0.7230070091 0 -3.468453518 0.2463165436 -1.0041156894 0 -1.0584536632 -2.6488496904 -0.6683020846 0 -0.5741878986 -2.1415778687 -1.3515833125 0 -0.482718609 -2.6120445641 0.1218466057 0 -3.0826957792 0.4578373066 2.0198773524 0 -3.1640965488 1.3382030287 1.6034824959 0 -3.2984686944 -0.1801202251 1.3101239819 0 -3.3832591359 -1.3341172179 -0.1131541299 0 -4.1006496628 -1.9734082026 -0.1990120142 0 -2.5471722467 -1.8265347171 -0.3097283271 0 3.1973737795 -1.8223851502 1.3516507805 0 3.4916801174 -2.309439535 0.5530897045 0 3.2298974449 -0.8806275893 1.0814509514 0 -0.5942376149 1.0875788698 -1.1191398255 0 -1.5610324882 1.0821605455 -1.3086595056 0 -0.5152843663 0.7049304885 -0.2129939034 0 0.5682393144 -2.3919330466 1.5975619287 0 0.4290625523 -2.8902548292 2.4120366781 0 1.5443932767 -2.2268688119 1.5327523934 0 -0.3890107057 0.187674252 1.4813295496 0 -0.1021736785 -0.7459491662 1.5809881171 0 -1.3240089582 0.2389425099 1.7812981894 0 0.3628713912 -1.0349727328 -2.486559247 0 0.0013014231 -0.2091010864 -2.0776977249 0 0.0672411759 -1.0270901647 -3.4056046281 0 1.3509361897 2.2902881791 1.6730576735 0 0.7244651783 1.5348751723 1.724504501 0 4.1285025562 1.2570885246 0.5249742771 0 0.8812213899 2.9272532442 1.1042763174 0 2.6070265029 1.4169347303 0.8227404812 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:3.2757,.8214,.4043;-2.2398,3.319,.4871;-.3757,4.3387,-.6799;3.9506,-2.9509,-1.1031;3.3088,-3.6243,-1.3598;3.0773,-.5337,-2.0637;3.0901,-.0106,-1.2372;3.6359,-2.1186,-1.5307;2.1289,-.6973,-2.2497;-3.1275,2.9545,.6932;-3.681,3.7076,.9329;-.5101,3.6191,-.0507;-.4701,2.7878,-.578;-3.3477,1.1156,-1.4391;-3.4412,1.7733,-.723;-3.4685,.2463,-1.0041;-1.0585,-2.6488,-.6683;-.5742,-2.1416,-1.3516;-.4827,-2.612,.1218;-3.0827,.4578,2.0199;-3.1641,1.3382,1.6035;-3.2985,-.1801,1.3101;-3.3833,-1.3341,-.1132;-4.1006,-1.9734,-.199;-2.5472,-1.8265,-.3097;3.1974,-1.8224,1.3517;3.4917,-2.3094,.5531;3.2299,-.8806,1.0815;-.5942,1.0876,-1.1191;-1.561,1.0822,-1.3087;-.5153,.7049,-.213;.5682,-2.3919,1.5976;.4291,-2.8903,2.412;1.5444,-2.2269,1.5328;-.389,.1877,1.4813;-.1022,-.7459,1.581;-1.324,.2389,1.7813;.3629,-1.035,-2.4866;.0013,-.2091,-2.0777;.0672,-1.0271,-3.4056;1.3509,2.2903,1.6731;.7245,1.5349,1.7245;4.1285,1.2571,.525;.8812,2.9273,1.1043;2.607,1.4169,.8227; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF327/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/ CONF327 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 1439.2391372055 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) -0.0484689903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.055249 0.000000 5.184606 2.424120 0.000000 4.118003 8.953364 8.487352 0.000000 4.783023 9.077900 8.800425 0.965049 0.000000 2.822548 7.044243 6.130109 2.743839 3.178199 0.000000 1.849692 6.516786 5.589248 3.066544 3.622344 0.978176 0.000000 3.538017 8.256111 7.649432 0.987261 1.550250 1.762993 2.197158 0.000000 3.265817 6.535025 5.839405 3.116488 3.278950 0.980207 1.555863 2.192765 0.000000 6.755315 0.981498 3.372478 9.391504 9.429810 7.633276 7.153847 8.742159 7.044559 0.000000 7.550175 1.557783 3.731479 10.330684 10.386090 8.523037 8.023905 9.672170 7.955301 0.964894 0.000000 4.729321 1.836051 0.965326 8.010656 8.292432 5.845249 5.248290 7.231926 5.516439 2.801014 3.321088 0.000000 4.343135 2.132714 1.557071 7.263049 7.483769 5.081692 4.576172 6.468378 4.657841 2.950502 3.665861 0.985196 0.000000 6.881406 3.129303 4.449382 8.361524 8.172017 6.662596 6.538713 7.696673 5.825498 2.824303 3.529287 4.030724 3.437774 0.000000 6.877015 2.301503 3.997492 8.780751 8.666131 7.043405 6.790061 8.116899 6.281724 1.870666 2.557576 3.528457 3.142865 0.976741 0.000000 6.913611 3.629725 5.139797 8.079306 7.812781 6.676637 6.567771 7.506122 5.811368 3.214269 3.972145 4.586537 3.953613 0.979495 1.552881 0.000000 5.654903 6.192437 7.020827 5.037001 4.527993 4.850276 4.949216 4.802264 4.058136 6.126345 7.060196 6.322104 5.469171 4.472774 5.023515 3.781912 0.000000 5.165651 5.997781 6.518008 4.603363 4.156469 4.052835 4.240439 4.213948 3.193604 6.055618 7.006015 5.906059 4.990827 4.278917 4.892946 3.768229 0.979138 0.000000 5.098427 6.196659 6.997649 4.611941 4.194724 4.665799 4.623830 4.465124 4.013851 6.189311 7.129165 6.233568 5.445053 4.953761 5.356997 4.283997 0.978346 1.549420 0.000000 6.570504 3.353571 5.447721 8.416670 8.302866 7.456805 6.995162 8.023972 6.835520 2.827593 3.478605 4.571533 4.359304 3.530872 3.063062 3.055828 4.579887 4.941287 4.448211 0.000000 6.570859 2.454466 4.689551 8.737366 8.677912 7.477091 7.000333 8.246970 6.856096 1.855341 2.516164 3.870704 3.757385 3.056184 2.382987 2.843311 5.048894 5.248706 4.998949 0.977269 0.000000 6.711430 3.747309 5.737802 8.127147 7.914995 7.222031 6.879841 7.740374 6.511225 3.199315 3.924704 4.905169 4.513697 3.039618 2.823088 2.359332 3.876398 4.284123 3.905728 0.978416 1.552231 0.000000 7.018244 4.829046 6.445712 7.574971 7.182127 6.795855 6.702250 7.203702 5.945927 4.371260 5.157730 5.726519 5.068835 2.785747 3.167223 1.816271 2.727899 3.174363 3.178279 2.802010 3.183735 1.834290 0.000000 7.911098 5.651861 7.344990 8.160653 7.679392 7.554618 7.525819 7.851657 6.681376 5.101710 5.807898 6.647546 5.999500 3.412717 3.840221 2.444390 3.151414 3.713844 3.687849 3.445382 3.884957 2.477270 0.964735 0.000000 6.436398 5.215973 6.546925 6.641936 6.215080 6.031760 5.994759 6.309226 5.186919 4.919446 5.784177 5.819914 5.067407 3.251514 3.732133 2.372266 1.738120 2.253305 2.250611 3.306388 3.749205 2.428796 0.990029 1.564328 0.000000 2.809470 7.532909 7.406310 2.804753 3.257511 3.652391 3.161691 2.930535 3.921413 7.953346 8.835614 6.732122 6.199027 7.697890 7.829646 7.366303 4.782815 4.651240 3.959679 6.714552 7.107816 6.700353 6.759348 7.462473 5.979967 0.000000 3.141788 8.033314 7.789417 1.834393 2.328415 3.189475 2.941258 2.097480 3.508854 8.458237 9.369970 7.178171 6.554171 7.904200 8.146258 7.576294 4.723422 4.493021 4.009163 7.282287 7.662114 7.156341 6.975667 7.636887 6.119264 0.980580 0.000000 1.832341 6.921574 6.583652 3.094785 3.673385 3.167934 2.480474 2.919042 3.513213 7.434714 8.296643 5.959589 5.468206 7.321365 7.402870 7.105455 4.957641 4.688360 4.207394 6.520810 6.788143 6.569822 6.735471 7.521348 6.017030 0.980292 1.545704 0.000000 4.167516 3.204260 3.287917 6.079943 6.123197 4.123182 3.846391 5.323816 3.446645 3.631439 4.539101 2.749022 1.788605 2.772107 2.955019 2.997010 3.792051 3.237574 3.903805 4.054926 3.752287 3.849838 3.828219 4.744597 3.600161 5.380429 5.570530 4.831195 0.000000 5.137730 2.947723 3.522104 6.832761 6.772650 4.969388 4.778367 6.107556 4.203271 3.157049 4.051150 3.020406 2.152519 1.791712 2.086998 2.104670 3.818780 3.371675 4.105638 3.712734 3.334058 3.386748 3.253942 4.125224 3.229682 6.177060 6.363880 5.702471 0.985210 0.000000 3.842684 3.208999 3.666300 5.839693 5.889072 4.226788 3.815792 5.190472 3.620238 3.564450 4.511192 2.918665 2.115124 3.113573 3.156312 3.091506 3.427854 3.066344 3.333992 3.411506 3.273656 3.293830 3.520364 4.475325 3.247498 4.755972 5.072384 4.268017 0.986790 1.560889 0.000000 4.368026 6.460152 7.167948 4.364236 4.216109 4.811782 4.479587 4.389903 4.484307 6.562039 7.463399 6.325488 5.713243 6.071099 6.229729 5.479414 2.801120 3.172582 1.825020 4.650685 5.276768 4.463874 4.433944 5.020096 3.696379 2.701334 3.105517 3.104004 4.564956 5.004922 3.747359 0.000000 5.090249 7.027355 7.903528 4.976063 4.801946 5.709532 5.356379 5.140467 5.424986 7.054381 7.912801 7.022711 6.479926 6.718746 6.823188 6.057954 3.429208 3.966341 2.480669 4.867849 5.607531 4.738516 4.830316 5.308152 4.171029 3.150922 3.629415 3.695096 5.416596 5.795183 4.550597 0.964917 0.000000 3.682755 6.794907 7.189545 3.641683 3.665100 4.260419 3.869613 3.710911 4.121696 7.026920 7.929855 6.395571 5.801778 6.628432 6.778317 6.138483 3.434752 3.579812 2.499640 5.371675 5.906320 5.262324 5.271411 5.910140 4.505098 1.711359 2.181395 2.203852 4.753087 5.354154 3.985643 0.992131 1.567541 0.000000 3.871915 3.770870 4.679983 5.946638 6.023054 5.010269 4.419786 5.530926 4.587346 3.971843 4.850557 3.759824 3.317864 4.259507 4.085212 3.957758 3.621455 3.672207 3.113744 2.760247 3.006616 2.937606 3.718031 4.611951 3.452910 4.113309 4.707119 3.794426 2.759418 3.155595 1.776015 2.753945 3.317997 3.093657 0.000000 3.905278 4.721259 5.571377 5.337734 5.344912 4.841257 4.321345 5.053708 4.433322 4.861461 5.749977 4.677845 4.157426 4.808255 4.775340 4.358806 3.097549 3.281852 2.399212 3.244262 3.703994 3.257274 3.739195 4.545643 3.274216 3.478264 4.051773 3.371998 3.300703 3.717569 2.343946 1.777355 2.360275 2.215092 0.981764 0.000000 4.836604 3.464205 4.874923 6.805643 6.801052 5.895109 5.353378 6.413114 5.389633 3.436651 4.278656 3.929877 3.576631 3.903130 3.620517 3.515285 3.796104 4.005503 3.404361 1.788243 2.150794 2.072706 3.209981 4.065201 3.183507 4.987642 5.585124 4.741444 3.108905 3.211703 2.201904 3.245900 3.641836 3.790743 0.983276 1.582093 0.000000 4.504190 5.879961 5.717144 4.296167 4.080777 2.792480 3.169871 3.577788 1.813518 6.181379 7.108983 5.325005 4.353191 4.414798 5.046504 4.303300 2.816172 1.841419 3.163220 5.865866 5.899145 5.343312 4.444776 5.102603 3.719344 4.835936 4.544576 4.579777 2.700207 3.093721 2.994582 4.308545 5.238578 4.355626 4.219518 4.104235 4.762671 0.000000 4.236028 4.903924 4.772666 4.905590 4.808178 3.093064 3.207292 4.141938 2.189630 5.241720 6.161461 4.361789 3.384216 3.657648 4.197103 3.660489 3.010291 2.143104 3.293389 5.171650 5.095585 4.729340 4.071897 4.844403 3.498075 4.957620 4.849248 4.566728 1.718976 2.167871 2.139961 4.312042 5.246835 4.414507 3.602284 3.699310 4.104758 0.989932 0.000000 5.312859 6.274102 6.034661 4.907510 4.630176 3.332305 3.856543 4.176350 2.386440 6.546733 7.435676 5.759825 4.778883 4.485549 5.229477 4.459804 3.374925 2.423328 3.906078 6.446935 6.413042 5.855208 4.779168 5.343133 4.130220 5.749931 5.389106 5.491586 3.183913 3.390781 3.678586 5.210132 6.119416 5.292336 5.056278 4.997384 5.517461 0.965455 1.561022 0.000000 2.733526 3.918968 3.565668 6.475770 6.929212 4.991855 4.097435 5.909613 4.991913 4.632204 5.279843 2.863648 2.937846 5.756918 5.382625 5.879761 5.973459 5.700526 5.459067 4.809912 4.614849 5.277462 6.224104 7.169626 6.006240 4.519592 5.195634 3.732988 3.609235 4.339328 3.090846 4.747790 5.313564 4.523474 2.735902 3.367305 3.372694 5.416276 4.704958 6.200458 0.000000 2.959871 3.674423 3.853987 6.206911 6.542858 4.915821 4.093534 5.693923 4.769650 4.232755 4.975476 3.003230 2.880690 5.173610 4.837318 5.165880 5.138859 4.966399 4.606815 3.967585 3.895413 4.392826 5.336807 6.268150 5.112807 4.186346 4.879390 3.539119 3.166286 3.824727 2.445340 3.931964 4.487955 3.854837 1.764628 2.430245 2.424647 4.946506 4.245134 5.771796 0.982732 0.000000 0.965227 6.693912 5.588948 4.515468 5.296441 3.318644 2.406393 3.982945 3.939189 7.453764 8.195082 5.237086 4.970592 7.731153 7.689201 7.814955 6.601877 6.098172 6.032915 7.407761 7.372365 7.605388 7.971707 8.870130 7.400682 3.321679 3.623045 2.384741 5.003611 5.980269 4.734367 5.209729 5.869184 4.453223 4.739851 4.798536 5.687254 5.338807 5.094841 6.095963 3.178124 3.619877 0.000000 3.264691 3.205502 2.599145 6.989036 7.408631 5.180441 4.358128 6.323930 5.093471 4.029798 4.631620 1.936071 2.162297 5.256825 4.832558 5.527423 6.164195 5.817432 5.788724 4.759094 4.374801 5.212289 6.150383 7.108733 6.029245 5.290068 5.877181 4.474009 3.241136 3.897593 2.936690 5.351171 5.979806 5.214246 3.043181 3.832328 3.542374 5.372339 4.553673 6.052968 0.974612 1.532309 3.697280 0.000000 0.988385 5.217516 4.437527 4.959050 5.538060 3.515361 2.552432 4.370054 3.760154 5.938458 6.693152 3.915205 3.648298 6.376914 6.252757 6.451295 5.673584 5.245076 5.125471 5.892872 5.824227 6.137019 6.657906 7.584941 6.194219 3.334884 3.839426 2.394513 3.758652 4.693363 3.365787 4.389131 5.081463 3.861426 3.304703 3.548630 4.214207 4.690367 4.224493 5.504786 1.750300 2.090724 1.558559 2.310569 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:-2.4259,2.3721,-.2119;3.59,1.8303,.2144;2.333,3.3965,1.5722;-4.9658,-.7949,.4792;-4.7524,-1.7296,.5888;-3.1451,.6675,1.9198;-2.8244,1.2713,1.2202;-4.3363,-.3159,1.0699;-2.4137,.0314,2.0655;4.2115,1.124,-.065;5.0781,1.5409,-.144;2.1695,2.8316,.8068;1.6853,2.0451,1.1497;3.3138,-.943,1.6375;3.7806,-.2962,1.0738;3.0476,-1.6645,1.031;-.405,-2.8999,.1055;-.6537,-2.3555,.8805;-.8114,-2.4433,-.6584;3.1128,-.7433,-1.882;3.5626,-.1075,-1.2917;2.926,-1.5229,-1.321;2.3075,-2.8095,-.1691;2.6202,-3.7207,-.2198;1.323,-2.8581,-.0774;-3.5251,.2498,-1.6887;-4.094,-.1684,-1.0083;-3.1309,1.0204,-1.2284;.9283,.4341,1.3249;1.7509,-.0766,1.507;.7669,.3115,.3592;-1.4771,-1.4734,-2.0536;-1.5123,-1.8178,-2.9543;-2.257,-.8683,-1.9537;.5784,.241,-1.4054;-.1077,-.398,-1.6965;1.4491,-.1163,-1.6902;-1.0566,-1.1612,2.223;-.306,-.5577,1.9941;-.8861,-1.4666,3.1229;.082,2.9195,-1.1516;.2735,1.9785,-1.3605;-2.9505,3.1819,-.2373;.7395,3.1303,-.4638;-1.5162,2.6309,-.4987; 0.3754445 0.2096892 0.1839858 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= 4.63D-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= 920 914 914 920 920 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23933778395 -1147.26734020942 -0.028002425465 -1147.26745216241 -0.000111952988 -1147.26747258965 -0.000020427238 -1147.26748338965 -0.000010800001 -1147.26748347326 -0.000000083615 -1147.26748349849 -0.000000025230 -1147.26748349882 -0.000000000324 -1147.26748350 8 1.143214543322e+03 -5.590393781953e+03 1.860706103780e+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. PT3713.400S Thu Jul 18 21:49:37 2024 -19.13103 -19.12972 -19.12772 -19.12719 -19.12716 -19.12690 -19.11998 -19.11980 -19.11640 -19.11453 -19.11434 -19.11428 -19.11426 -19.11365 -19.11247 -1.02996 -1.02293 -1.02023 -1.01947 -1.01606 -1.01420 -1.01061 -1.00882 -1.00594 -0.99904 -0.99656 -0.99538 -0.99248 -0.98917 -0.98762 -0.54741 -0.54019 -0.53835 -0.53646 -0.53604 -0.53339 -0.53043 -0.52856 -0.52803 -0.52698 -0.52597 -0.52134 -0.52037 -0.51875 -0.51690 -0.44660 -0.43874 -0.43578 -0.42600 -0.41735 -0.40770 -0.40626 -0.40126 -0.39769 -0.39179 -0.38792 -0.38265 -0.37865 -0.37339 -0.36214 -0.33316 -0.32997 -0.32888 -0.32793 -0.32762 -0.32612 -0.32433 -0.32185 -0.32080 -0.31845 -0.31683 -0.31577 -0.31562 -0.31307 -0.31296 -0.00223 0.02147 0.03204 0.04076 0.05039 0.05652 0.06883 0.07495 0.08484 0.08821 0.09806 0.10544 0.10728 0.10854 0.11234 0.11838 0.12690 0.12836 0.13015 0.14336 0.14589 0.14694 0.14983 0.15080 0.15518 0.16052 0.16949 0.17142 0.17585 0.18201 0.18576 0.18718 0.19223 0.19343 0.19912 0.20324 0.20895 0.20936 0.21282 0.21474 0.21575 0.22124 0.22554 0.22876 0.23114 0.23378 0.24088 0.24456 0.24813 0.25296 0.25633 0.25776 0.26280 0.26601 0.26818 0.27137 0.27453 0.27623 0.28032 0.28396 0.28778 0.28854 0.29093 0.29299 0.29472 0.29925 0.30175 0.30438 0.30997 0.31253 0.32424 0.33494 0.33848 0.34542 0.35469 0.36020 0.37466 0.39348 0.40173 0.41337 0.41926 0.42829 0.44380 0.44644 0.45179 0.46274 0.46585 0.47949 0.48434 0.48763 0.49238 0.49956 0.50260 0.51191 0.51297 0.51874 0.52754 0.53246 0.53950 0.54140 0.54726 0.55345 0.56427 0.56583 0.56739 0.56976 0.57699 0.57957 0.58416 0.59225 0.59569 0.59930 0.60549 0.60617 0.62407 0.62900 0.63098 0.63633 0.64102 0.64753 0.65278 0.65683 0.66657 0.67492 0.67805 0.68661 0.68959 0.69464 0.70328 0.71530 0.72013 0.72701 0.73168 0.74147 0.74562 0.75150 0.75378 0.76234 0.76654 0.77793 0.77992 0.78491 0.78921 0.79977 0.80759 0.81424 0.82356 0.83012 0.83507 0.84261 0.84379 0.85155 0.85925 0.86399 0.86664 0.86876 0.87345 0.87740 0.87914 0.88437 0.89118 0.89352 0.89858 0.90024 0.90549 0.90893 0.91102 0.91933 0.92154 0.92590 0.93518 0.94261 0.94748 0.94967 0.95290 0.95480 0.96152 0.96781 0.97378 0.97689 0.98774 0.99109 0.99332 0.99851 1.00674 1.01225 1.01491 1.01750 1.02006 1.02553 1.02692 1.03298 1.03895 1.04149 1.04322 1.04861 1.05288 1.05712 1.06089 1.06547 1.06644 1.06933 1.07135 1.08445 1.08624 1.09652 1.09764 1.10143 1.10904 1.11513 1.11894 1.12250 1.12717 1.12902 1.13876 1.14461 1.15042 1.15601 1.15684 1.16569 1.17139 1.17416 1.18077 1.18578 1.18964 1.19409 1.20047 1.20398 1.21120 1.21642 1.22675 1.22998 1.23486 1.24210 1.24713 1.24976 1.26327 1.27201 1.27553 1.28551 1.29099 1.29374 1.30292 1.30635 1.31233 1.32401 1.33187 1.33483 1.34833 1.35338 1.35921 1.36767 1.37426 1.38480 1.38879 1.40022 1.40367 1.40540 1.42336 1.42566 1.42841 1.43413 1.44245 1.44796 1.45365 1.46336 1.46786 1.47050 1.48757 1.49078 1.50713 1.51653 1.51918 1.52779 1.53670 1.53953 1.54485 1.54989 1.55485 1.56487 1.57227 1.58208 1.58786 1.59592 1.61111 1.61298 1.62602 1.62702 1.63804 1.64574 1.65561 1.66271 1.66796 1.67817 1.69123 1.69729 1.70849 1.72695 1.74222 1.75009 1.77665 1.79018 1.80064 1.80547 1.82649 1.84597 1.84982 1.86628 1.86788 1.88878 1.90360 1.91732 1.93704 1.95454 1.97509 1.99631 2.00910 2.02181 2.02872 2.04328 2.06062 2.07182 2.10151 2.11196 2.14591 2.16738 2.17181 2.20350 2.21715 2.22751 2.24755 2.25959 2.27180 2.28033 2.29471 2.29620 2.30965 2.32326 2.34552 2.35364 2.36415 2.38810 2.40272 2.41551 2.44167 2.71428 2.71967 2.73576 2.73746 2.74714 2.75629 2.75992 2.76545 2.77781 2.78745 2.79340 2.79978 2.80351 2.80906 2.82752 2.83995 2.85895 2.86809 2.87980 2.89380 2.90637 2.92167 2.93458 2.94670 2.95703 2.96746 3.01373 3.05128 3.05447 3.07193 3.10672 3.13839 3.15683 3.16277 3.16819 3.16907 3.17828 3.18748 3.19723 3.20260 3.21483 3.22533 3.23877 3.24917 3.25922 3.26780 3.28473 3.28915 3.30024 3.30924 3.31212 3.31619 3.32417 3.33333 3.33872 3.34379 3.35604 3.35909 3.37560 3.38261 3.39056 3.39868 3.40483 3.40877 3.41691 3.42262 3.42425 3.42822 3.43229 3.43954 3.44324 3.44644 3.46066 3.46341 3.46791 3.47315 3.48068 3.49192 3.49628 3.49959 3.50441 3.50734 3.50921 3.51589 3.52424 3.53256 3.53957 3.54292 3.55185 3.55744 3.57338 3.57723 3.58111 3.58505 3.58939 3.60647 3.61329 3.62101 3.62636 3.63894 3.64660 3.65443 3.67285 3.68518 3.78761 3.81770 3.82882 3.83834 3.84567 3.85912 3.87437 3.89961 3.91216 3.93650 3.95427 3.96750 3.97601 3.98147 4.00277 4.00683 4.01671 4.02640 4.04541 4.05752 4.06546 4.09438 4.10135 4.11804 4.12161 4.12506 4.13198 4.14242 4.14841 4.15213 4.16946 4.17990 4.18332 4.18793 4.19419 4.19803 4.20732 4.21546 4.22833 4.23391 4.24525 4.26032 4.27240 4.28788 4.29619 4.30647 4.32708 4.34075 4.35205 4.36605 4.37404 4.39064 4.39329 4.41412 4.41742 4.42264 4.42563 4.43410 4.44302 4.44923 4.50022 4.63621 4.64332 4.64838 4.65287 4.65844 4.66563 4.67197 4.67475 4.72030 4.74315 4.76243 4.78257 4.80426 4.80623 4.80989 4.83953 4.84767 4.86220 4.87185 4.87573 4.89353 4.89868 4.91794 4.92002 4.92518 4.93342 4.95015 4.95853 4.97259 4.98248 5.01951 5.02834 5.04796 5.05683 5.05902 5.06234 5.07850 5.08051 5.08951 5.10328 5.15124 5.16087 5.16243 5.17230 5.18054 5.18497 5.20035 5.20534 5.20648 5.21621 5.22390 5.24096 5.25184 5.26195 5.26311 5.26562 5.27995 5.28630 5.29092 5.29444 5.29757 5.30573 5.30963 5.31586 5.32341 5.32590 5.33458 5.33730 5.34209 5.34903 5.35550 5.36015 5.36408 5.37311 5.37610 5.38395 5.39433 5.39625 5.40287 5.41312 5.41484 5.41924 5.42449 5.42927 5.43760 5.43982 5.44867 5.45925 5.46274 5.46730 5.47281 5.48255 5.49027 5.50308 5.50767 5.51252 5.51707 5.53545 5.54844 5.55775 5.56295 5.56414 5.57090 5.57664 5.57853 5.58150 5.58360 5.58858 5.58987 5.59590 5.59918 5.60202 5.60588 5.60791 5.61300 5.62190 5.62690 5.63116 5.63983 5.64321 5.65342 5.65895 5.67756 5.68546 5.69607 5.70363 5.72046 5.72618 5.73254 5.73636 5.74456 5.75336 5.75483 5.77015 5.77899 5.81699 5.82919 5.83861 5.85480 5.88075 5.88938 5.90981 5.92033 5.94325 5.95675 5.97399 5.98821 6.01339 6.01875 6.04530 6.93224 6.94464 6.95025 6.95677 6.96651 6.97058 6.98080 6.98718 6.99471 7.00012 7.00254 7.00411 7.01935 7.02658 7.02976 7.03368 7.03591 7.04577 7.05352 7.06636 7.07276 7.07963 7.08910 7.09906 7.11427 7.11853 7.13134 7.14230 7.14437 7.19347 14.35821 14.35947 14.37513 14.37699 14.38207 14.38228 14.38288 14.38416 14.38621 14.39255 14.39846 14.39913 14.40092 14.40623 14.40875 14.41464 14.41706 14.41879 14.42498 14.42666 14.43141 14.43786 14.43852 14.44221 14.44649 14.44903 14.45548 14.45737 14.46150 14.46480 14.46975 14.47254 14.47698 14.48042 14.48941 14.49535 14.49815 14.50897 14.51066 14.51818 14.52232 14.53339 14.54369 14.54928 14.59041 14.67423 14.67711 14.68176 14.68455 14.68665 14.68800 14.69166 14.70035 14.70064 14.70263 14.72240 14.72817 14.73152 14.73914 14.80016 15.05438 15.05751 15.06307 15.06469 15.06754 15.06876 15.07176 15.07537 15.07822 15.07961 15.08238 15.08316 15.08650 15.08687 15.09516 50.01553 50.01713 50.02536 50.02987 50.03592 50.03969 50.04175 50.05420 50.06219 50.07966 50.08659 50.09536 50.10256 50.11530 50.14650 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 -0.794242 0.425060 0.289068 -0.792367 0.285631 -0.879925 0.432967 0.491014 0.460093 -0.718220 0.313634 -0.748131 0.452963 -0.851913 0.397533 0.425652 -0.834213 0.426183 0.425169 -0.857678 0.410572 0.424820 -0.754394 0.304995 0.455004 -0.879383 0.433600 0.451687 -0.924030 0.462101 0.490697 -0.840690 0.297504 0.528267 -0.901327 0.479218 0.447990 -0.826523 0.527980 0.292092 -0.871979 0.470108 0.297684 0.375626 0.500103 -0.00000 6.9335 0.0099 2.7951 7.4757 -118.6616 -84.1442 -108.4304 11.4235 7.8770 11.0575 -14.9162 19.6012 -4.6850 11.4235 7.8770 11.0575 255.6346 12.9858 20.0314 25.5060 49.9876 -5.8372 -15.4791 -33.8734 29.9402 25.7619 -4920.3012 -1742.9390 -1151.8351 317.1440 36.7390 -146.4177 170.2144 69.7723 38.1704 -689.4645 -1234.9064 -491.6119 26.8977 59.8390 153.7852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF327 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2674835 RMSD=6.724e-09 Dipole=-2.377263,1.5341698,-0.8034022 Quadrupole=-12.224828,18.9503728,-6.7255447,6.1241782,2.412088,-5.2477117 PG=C01 [X(H30O15)] 0 3.2757057565 0.821383176 0.4043005163 0 -2.239805945 3.3190453752 0.4870809909 0 -0.3757426247 4.3386953748 -0.6799396665 0 3.9506498403 -2.9509166009 -1.1030655477 0 3.3088140353 -3.6242996853 -1.3598183464 0 3.0772545546 -0.5336943488 -2.0637270656 0 3.0901474507 -0.0106399001 -1.2372430219 0 3.6358883038 -2.1186122207 -1.5307080254 0 2.1288677348 -0.6973066357 -2.2497344361 0 -3.1274666082 2.9544969781 0.6932385558 0 -3.6809630841 3.7076418434 0.9328924981 0 -0.510106354 3.6190746538 -0.050696449 0 -0.4700907701 2.787831879 -0.5779970295 0 -3.3476805182 1.1156011065 -1.4390508109 0 -3.4411663081 1.7732976871 -0.7230070091 0 -3.468453518 0.2463165436 -1.0041156894 0 -1.0584536632 -2.6488496904 -0.6683020846 0 -0.5741878986 -2.1415778687 -1.3515833125 0 -0.482718609 -2.6120445641 0.1218466057 0 -3.0826957792 0.4578373066 2.0198773524 0 -3.1640965488 1.3382030287 1.6034824959 0 -3.2984686944 -0.1801202251 1.3101239819 0 -3.3832591359 -1.3341172179 -0.1131541299 0 -4.1006496628 -1.9734082026 -0.1990120142 0 -2.5471722467 -1.8265347171 -0.3097283271 0 3.1973737795 -1.8223851502 1.3516507805 0 3.4916801174 -2.309439535 0.5530897045 0 3.2298974449 -0.8806275893 1.0814509514 0 -0.5942376149 1.0875788698 -1.1191398255 0 -1.5610324882 1.0821605455 -1.3086595056 0 -0.5152843663 0.7049304885 -0.2129939034 0 0.5682393144 -2.3919330466 1.5975619287 0 0.4290625523 -2.8902548292 2.4120366781 0 1.5443932767 -2.2268688119 1.5327523934 0 -0.3890107057 0.187674252 1.4813295496 0 -0.1021736785 -0.7459491662 1.5809881171 0 -1.3240089582 0.2389425099 1.7812981894 0 0.3628713912 -1.0349727328 -2.486559247 0 0.0013014231 -0.2091010864 -2.0776977249 0 0.0672411759 -1.0270901647 -3.4056046281 0 1.3509361897 2.2902881791 1.6730576735 0 0.7244651783 1.5348751723 1.724504501 0 4.1285025562 1.2570885246 0.5249742771 0 0.8812213899 2.9272532442 1.1042763174 0 2.6070265029 1.4169347303 0.8227404812