Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF294 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:.7405,-1.3594,.0388;-.4556,-1.1924,-1.1877;-1.1835,2.0668,-1.7777;1.2052,-.1889,3.6665;.4029,.3562,3.8325;-.3207,2.665,1.6274;-.0894,3.5962,1.7015;1.5873,.2066,2.8686;-1.0392,2.6189,.9514;-1.122,-1.0523,-1.8971;-.6878,-1.3671,-2.7182;-.6685,1.6286,-2.4778;-.8348,.677,-2.3124;-2.1969,2.415,-.2513;-2.6256,1.5216,-.1804;-2.9148,3.0563,-.251;-3.2162,-.0445,-.1394;-2.95,-.3748,.7431;-2.6254,-.4884,-.7672;-.1384,-2.1735,2.4787;-.0181,-3.0247,2.9114;.4062,-1.5184,2.9865;-1.1233,1.2589,3.8619;-1.6906,.5826,3.4527;-.8877,1.8459,3.1159;-2.492,-.8203,2.414;-1.6997,-1.4015,2.4374;-3.1806,-1.3077,2.8776;.334,-1.6246,-4.1762;-.0088,-.9385,-4.7574;1.1709,-1.2493,-3.8308;2.7544,-2.6305,-1.2603;2.8182,-1.9101,-1.9244;2.2919,-3.3374,-1.7207;1.9727,1.6812,-1.8581;1.0102,1.7225,-2.0681;2.0024,1.499,-.9;2.6211,-.5892,-3.0521;2.411,.2735,-2.5988;3.3615,-.4099,-3.6401;1.8112,1.0067,.9094;1.0603,1.5967,1.1186;.4528,-1.8117,.8581;1.4011,.1629,.618;1.4753,-1.8889,-.3475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372150/Gau-263876.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372150/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF294/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/ CONF294 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 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 15 17 17 18 20 20 20 20 23 23 24 26 26 29 29 31 32 32 32 33 35 35 35 37 38 38 41 41 2 43 44 45 10 12 14 5 8 22 23 7 9 25 42 14 11 13 29 13 36 15 16 17 18 19 26 21 22 27 43 24 25 26 27 28 30 31 38 33 34 45 38 36 37 39 41 39 40 42 44 1.7212 0.9791 1.7576 0.9847 0.9834 0.9733 1.865 0.984 0.9691 1.6936 1.7735 0.9624 0.9876 1.791 1.8186 1.6818 0.9807 1.8015 1.7989 0.9801 1.7305 0.9935 0.9626 1.6743 0.9793 0.9696 1.7888 0.9624 0.9918 1.7422 1.7626 0.973 0.9781 1.9208 0.9829 0.9626 0.9623 0.9801 1.7734 0.9819 0.9621 1.7376 1.7479 0.986 0.9758 1.6499 1.8849 0.997 0.9623 0.9776 0.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 43 43 44 12 5 5 8 7 7 7 9 9 25 2 2 11 3 3 13 3 3 3 9 9 15 15 15 18 21 21 21 22 22 27 5 5 24 18 18 18 24 24 27 11 11 30 33 33 34 36 36 37 31 31 31 33 33 39 37 37 42 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 43 44 45 44 45 45 14 8 22 22 9 25 42 25 42 42 11 13 13 13 36 36 9 15 16 15 16 16 18 19 19 22 27 43 27 43 43 24 25 25 24 27 28 27 28 28 30 31 31 34 45 45 37 39 39 33 39 40 39 40 40 42 44 44 20 115.9096 114.3292 106.9287 103.5787 107.4011 108.3355 163.797 103.5497 96.7702 100.123 105.8246 117.0418 114.0389 108.4949 109.4836 101.7905 104.9685 101.2464 92.5513 103.0614 108.5759 100.2138 103.5259 97.1724 121.996 110.797 115.6239 106.0987 103.9906 101.3891 105.2734 106.5856 120.9648 123.5724 102.2112 98.6851 100.8282 98.1036 94.9081 103.6992 115.4693 112.0807 113.1318 94.7395 114.0651 105.4131 100.6675 98.3085 104.1211 104.2775 95.1628 102.1827 104.2845 101.5062 105.8695 95.4072 110.4556 115.4811 112.6063 116.6285 106.1793 97.2206 88.9671 105.1445 164.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 1 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 1 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 45 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 45 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 32 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 32 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 11 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5546 174.9146 176.3491 176.4476 175.1413 182.512 169.7951 172.8906 170.0732 177.8005 174.5887 170.8879 176.2486 171.6162 178.4249 181.8208 180.6018 172.8309 177.8167 179.5607 180.7205 192.3207 180.8556 183.0077 175.074 182.5953 170.1717 178.2493 189.9589 180.1902 185.3134 175.7194 182.6312 177.1569 183.6072 183.0106 172.8879 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 43 43 44 44 45 45 2 2 43 43 44 44 2 2 43 43 45 45 2 44 45 14 14 12 12 12 5 5 5 8 8 8 8 8 22 22 7 7 7 25 25 25 42 42 42 7 7 9 9 42 42 7 7 9 9 25 25 2 2 11 11 2 2 13 13 3 3 13 13 3 3 9 9 16 16 15 15 15 19 19 19 21 21 21 22 22 22 43 43 43 21 22 27 5 5 5 25 25 25 11 11 11 30 30 30 34 34 34 45 45 45 36 36 36 37 37 37 36 36 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 43 43 43 12 12 14 14 14 20 20 20 20 20 20 23 23 23 23 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 12 12 12 12 29 29 29 29 35 35 35 35 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 43 43 43 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 11 13 11 13 11 13 33 34 33 34 33 34 37 42 37 42 37 42 20 20 20 13 36 9 15 16 21 27 43 21 27 43 24 25 24 25 3 15 16 3 15 16 3 15 16 5 24 5 24 5 24 37 44 37 44 37 44 3 36 3 36 30 31 30 31 37 39 37 39 18 19 18 19 18 19 24 27 28 24 27 28 18 24 28 18 24 28 18 24 28 1 1 1 18 27 28 18 27 28 33 39 40 33 39 40 31 39 40 31 39 40 31 33 40 31 33 40 42 44 42 44 -131.0156 133.7518 108.7572 13.5246 -10.6818 -105.9144 58.1721 -46.8385 -175.7813 79.2082 -62.3288 -167.3394 -46.8177 50.0372 -174.5573 -77.7025 71.67 168.5248 -95.0281 31.0239 145.5333 11.908 -93.7565 85.8035 -27.6709 -141.7604 -122.0174 6.4224 108.0732 133.6472 -97.913 3.7378 98.8044 -5.3225 -1.9391 -106.066 92.8769 -164.7986 -43.5296 -139.0203 -36.6957 84.5733 -30.1116 72.2129 -166.5181 -109.5134 152.2896 128.6837 30.4867 14.7139 -83.4831 -72.3407 -163.9812 46.8974 -44.7431 161.4063 69.7658 -82.1779 29.0552 171.9048 -76.8621 -140.5092 -35.3638 -39.9127 65.2327 40.5056 149.2695 -66.747 42.0169 121.8174 13.3356 15.8222 -92.6596 -112.2361 139.2822 4.5402 -102.3478 137.2659 110.5397 3.6517 -116.7345 -127.2242 115.494 -0.1253 115.5417 -1.74 -117.3593 15.0376 -102.2442 142.1365 -163.2735 -46.6609 57.643 -110.4294 4.849 113.3121 -15.1329 100.1456 -151.3913 68.9434 -46.8687 -168.0935 171.548 55.7359 -65.4889 24.5926 137.8252 -97.2945 -77.7481 35.4845 160.3648 0.9196 -103.389 126.5873 109.1613 4.8527 -125.171 -40.4178 64.4523 -144.9345 -40.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1450.0942923505 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= 1.03D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00116 0.00231 0.00285 0.00317 0.00335 0.00349 0.00366 0.00373 0.00426 0.00433 0.00480 0.00534 0.00587 0.00710 0.00819 0.00895 0.00947 0.00973 0.01141 0.01186 0.01294 0.01431 0.01533 0.01642 0.01957 0.02059 0.02279 0.02715 0.02900 0.03249 0.03292 0.03400 0.03529 0.03630 0.03770 0.03930 0.04004 0.04109 0.04161 0.04198 0.04378 0.04392 0.04507 0.04565 0.04594 0.04719 0.04746 0.04865 0.04966 0.05001 0.05083 0.05279 0.05320 0.05502 0.05528 0.05546 0.05628 0.05754 0.05802 0.05837 0.05940 0.05988 0.06043 0.06110 0.06233 0.06328 0.06376 0.06462 0.06567 0.06647 0.06681 0.06829 0.06900 0.06978 0.07010 0.07105 0.07169 0.07261 0.07363 0.07375 0.07595 0.07619 0.07863 0.07945 0.07979 0.08065 0.08200 0.08547 0.08757 0.09109 0.09201 0.09339 0.09709 0.10265 0.11773 0.12133 0.12959 0.17870 0.41518 0.43061 0.43527 0.44219 0.46090 0.46975 0.47423 0.47871 0.48124 0.48369 0.48984 0.49521 0.49643 0.49748 0.50015 0.50333 0.50515 0.50708 0.51156 0.51912 0.52600 0.53452 0.54744 0.54927 0.54943 0.54962 0.54970 0.55013 0.55453 0.59054 -1.41440596e-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 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 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 3.30226 1.85078 3.34406 1.85901 1.86039 1.84526 3.52199 1.85777 1.84571 3.33391 3.45203 1.82404 1.86352 3.43889 3.43525 3.28186 1.85534 3.41757 3.42006 1.85733 3.35936 1.87294 1.82333 3.25612 1.85291 1.84289 3.42320 1.82347 1.86805 3.35914 3.40691 1.84869 1.85098 3.50850 1.85900 1.82441 1.82369 1.85696 3.37915 1.85839 1.82396 3.36405 3.35552 1.86144 1.84943 3.24349 3.55136 1.87566 1.82368 1.85300 1.86063 2.10115 1.91531 1.87233 1.80525 1.87407 1.88667 2.86514 1.80307 1.67527 1.75610 1.85074 2.08057 2.02006 1.87022 1.97209 1.66666 1.83457 1.81882 1.68617 1.80781 1.95472 1.72282 1.68829 1.67248 2.19732 1.91054 2.08536 1.86035 1.87298 1.79807 1.84282 1.86500 2.14880 2.18535 1.80209 1.71634 1.67293 1.71050 1.65364 1.82187 1.92210 2.02551 1.96123 1.69328 2.00180 1.84606 1.91765 1.72137 1.83540 1.83462 1.69745 1.90250 1.81827 1.78250 1.88640 1.61489 1.97208 2.04888 1.92144 2.04668 1.85512 1.67188 1.55597 1.84919 2.85847 3.09056 2.95177 3.02579 3.01456 3.10046 3.00797 3.20190 2.90480 3.08895 2.99947 3.08076 3.00492 2.99950 3.06167 2.98557 3.09026 3.20325 3.20344 3.01486 3.10631 3.15378 3.10646 3.29101 3.12205 3.21401 3.06516 3.19236 2.99095 3.10844 3.34554 3.10133 3.12811 3.06284 3.22563 3.09975 3.17598 3.19023 3.00009 -2.24396 2.28588 1.95791 0.20456 -0.07997 -1.83332 0.84873 -1.02750 -3.12657 1.28039 -1.15751 -3.03374 -0.84208 0.83012 -3.11888 -1.44668 1.19064 2.86284 -1.69620 0.44811 2.44070 0.17663 -1.66301 1.53983 -0.38784 -2.40108 -2.12508 0.17813 1.85825 2.34551 -1.63446 0.04566 1.62592 -0.20203 -0.13743 -1.96539 1.63949 -2.93313 -0.78993 -2.37798 -0.66741 1.47579 -0.60393 1.10664 -3.03335 -1.80009 2.76798 2.34964 0.63452 0.33974 -1.37538 -1.27284 -2.87087 0.87715 -0.72088 2.82006 1.22204 -1.47765 0.52514 2.93188 -1.34852 -2.69619 -0.80731 -0.86417 1.02470 0.73409 2.67341 -1.14988 0.78944 2.06802 0.14859 0.36816 -1.55127 -1.95275 2.41102 -0.00674 -1.90648 2.22659 1.90422 0.00448 -2.14563 -2.26422 2.05460 0.00992 1.93065 -0.03371 -2.07840 0.19915 -1.76522 2.47328 -2.78703 -0.73580 1.08553 -1.95586 0.13490 2.05866 -0.28987 1.80088 -2.55854 1.30557 -0.64679 -2.84882 -3.00208 1.32874 -0.87329 0.61447 2.62062 -1.54100 -1.31680 0.68935 2.81092 -0.08395 -1.83943 2.19249 1.81671 0.06122 -2.19004 -0.68268 1.16346 -2.52357 -0.67743 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 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0.00000 0.00000 0.00000 -0.00000 0.00016 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00007 -0.00001 -0.00002 0.00004 0.00010 0.00015 -0.00003 0.00001 0.00026 -0.00001 -0.00011 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00020 -0.00001 -0.00000 -0.00000 -0.00002 0.00014 -0.00002 -0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00003 0.00015 -0.00002 -0.00001 -0.00001 0.00000 -0.00009 0.00009 -0.00019 0.00001 0.00003 0.00020 0.00001 0.00001 0.00006 0.00005 0.00002 -0.00004 -0.00001 0.00007 -0.00007 0.00004 0.00001 -0.00000 -0.00001 0.00005 0.00004 0.00002 -0.00000 -0.00001 0.00040 0.00005 -0.00038 0.00001 -0.00014 0.00012 0.00003 -0.00002 -0.00006 -0.00008 -0.00007 0.00003 0.00020 -0.00005 0.00000 -0.00002 0.00022 -0.00006 -0.00007 -0.00001 -0.00010 0.00001 0.00042 0.00007 -0.00001 0.00000 -0.00001 0.00014 0.00000 -0.00009 0.00018 -0.00032 0.00017 -0.00007 0.00007 0.00010 0.00004 -0.00004 -0.00003 0.00002 -0.00011 -0.00007 -0.00005 -0.00004 -0.00005 -0.00008 0.00002 -0.00002 0.00006 -0.00016 -0.00000 -0.00011 -0.00006 0.00004 0.00001 -0.00006 -0.00003 0.00009 -0.00005 -0.00003 -0.00008 0.00005 0.00005 0.00001 0.00005 -0.00006 0.00005 0.00001 -0.00002 0.00007 0.00000 0.00010 0.00003 0.00024 -0.00018 -0.00013 0.00001 -0.00007 0.00009 0.00005 0.00008 0.00004 0.00006 -0.00013 -0.00010 0.00039 0.00037 0.00011 0.00009 0.00028 0.00026 -0.00003 -0.00007 0.00003 -0.00001 -0.00008 -0.00013 0.00026 0.00033 0.00057 -0.00046 -0.00053 0.00057 0.00052 0.00033 0.00012 -0.00002 0.00020 0.00010 -0.00004 0.00017 0.00018 0.00020 0.00012 0.00015 -0.00008 -0.00010 -0.00032 -0.00005 -0.00007 -0.00028 -0.00001 -0.00002 -0.00024 -0.00007 -0.00002 -0.00011 -0.00007 -0.00006 -0.00002 0.00006 0.00009 0.00002 0.00005 0.00011 0.00013 0.00005 0.00010 0.00003 0.00008 -0.00017 -0.00005 -0.00017 -0.00006 -0.00016 0.00002 -0.00023 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00048 0.00045 -0.00002 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0.00001 -0.00005 0.00033 0.00009 0.00009 0.00008 0.00010 0.00008 3.30231 1.85074 3.34388 1.85900 1.86038 1.84524 3.52184 1.85778 1.84566 3.33343 3.45180 1.82404 1.86352 3.43887 3.43553 3.28179 1.85533 3.41770 3.42007 1.85733 3.35921 1.87299 1.82334 3.25593 1.85291 1.84288 3.42324 1.82347 1.86809 3.35904 3.40702 1.84869 1.85096 3.50852 1.85901 1.82442 1.82370 1.85695 3.37953 1.85839 1.82397 3.36408 3.35565 1.86145 1.84942 3.24326 3.55156 1.87569 1.82368 1.85300 1.86063 2.10119 1.91543 1.87192 1.80542 1.87409 1.88676 2.86511 1.80313 1.67555 1.75614 1.85081 2.08051 2.01991 1.87030 1.97208 1.66674 1.83464 1.81874 1.68620 1.80782 1.95476 1.72277 1.68826 1.67263 2.19776 1.91051 2.08498 1.86027 1.87282 1.79805 1.84287 1.86512 2.14875 2.18520 1.80183 1.71656 1.67306 1.71054 1.65368 1.82190 1.92213 2.02551 1.96128 1.69317 2.00185 1.84602 1.91805 1.72134 1.83534 1.83453 1.69739 1.90289 1.81832 1.78246 1.88652 1.61450 1.97221 2.04892 1.92145 2.04685 1.85514 1.67196 1.55586 1.84918 2.85834 3.09054 2.95182 3.02570 3.01457 3.10036 3.00807 3.20183 2.90451 3.08901 2.99925 3.08059 3.00487 2.99962 3.06172 2.98552 3.09030 3.20322 3.20336 3.01482 3.10645 3.15349 3.10625 3.29105 3.12214 3.21434 3.06507 3.19213 2.99076 3.10840 3.34521 3.10143 3.12838 3.06289 3.22562 3.09972 3.17582 3.19002 3.00034 -2.24366 2.28611 1.95787 0.20446 -0.07999 -1.83340 0.84930 -1.02689 -3.12635 1.28065 -1.15698 -3.03316 -0.84195 0.83031 -3.11895 -1.44669 1.19043 2.86270 -1.69600 0.44864 2.44142 0.17640 -1.66319 1.54026 -0.38740 -2.40088 -2.12527 0.17789 1.85812 2.34522 -1.63481 0.04543 1.62588 -0.20212 -0.13757 -1.96556 1.63925 -2.93321 -0.79051 -2.37821 -0.66748 1.47522 -0.60409 1.10663 -3.03385 -1.80003 2.76801 2.34953 0.63439 0.33963 -1.37552 -1.27293 -2.87083 0.87696 -0.72094 2.82003 1.22213 -1.47765 0.52515 2.93180 -1.34858 -2.69617 -0.80729 -0.86422 1.02466 0.73391 2.67336 -1.15006 0.78939 2.06823 0.14879 0.36838 -1.55106 -1.95204 2.41170 -0.00682 -1.90641 2.22665 1.90404 0.00444 -2.14568 -2.26385 2.05490 0.01012 1.93102 -0.03341 -2.07819 0.19929 -1.76514 2.47326 -2.78759 -0.73611 1.08502 -1.95570 0.13499 2.05861 -0.28969 1.80100 -2.55857 1.30559 -0.64663 -2.84884 -3.00168 1.32929 -0.87292 0.61429 2.62044 -1.54097 -1.31735 0.68879 2.81057 -0.08408 -1.83918 2.19250 1.81665 0.06155 -2.18995 -0.68259 1.16353 -2.52347 -0.67735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001703 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.934330e-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 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 15 17 17 18 20 20 20 20 23 23 24 26 26 29 29 31 32 32 32 33 35 35 35 37 38 38 41 41 2 43 44 45 10 12 14 5 8 22 23 7 9 25 42 14 11 13 29 13 36 15 16 17 18 19 26 21 22 27 43 24 25 26 27 28 30 31 38 33 34 45 38 36 37 39 41 39 40 42 44 1.7475 0.9794 1.7696 0.9837 0.9845 0.9765 1.8638 0.9831 0.9767 1.7642 1.8267 0.9652 0.9861 1.8198 1.8179 1.7367 0.9818 1.8085 1.8098 0.9829 1.7777 0.9911 0.9649 1.7231 0.9805 0.9752 1.8115 0.9649 0.9885 1.7776 1.8029 0.9783 0.9795 1.8566 0.9837 0.9654 0.9651 0.9827 1.7882 0.9834 0.9652 1.7802 1.7757 0.985 0.9787 1.7164 1.8793 0.9926 0.9651 0.9806 0.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 43 43 44 12 5 5 8 7 7 7 9 9 25 2 2 11 3 3 13 3 3 3 9 9 15 15 15 18 21 21 21 22 22 27 5 5 24 18 18 18 24 24 27 11 11 30 33 33 34 36 36 37 31 31 31 33 33 39 37 37 42 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 43 44 45 44 45 45 14 8 22 22 9 25 42 25 42 42 11 13 13 13 36 36 9 15 16 15 16 16 18 19 19 22 27 43 27 43 43 24 25 25 24 27 28 27 28 28 30 31 31 34 45 45 37 39 39 33 39 40 39 40 40 42 44 44 20 120.387 109.7389 107.2766 103.4335 107.3761 108.0983 164.1607 103.3082 95.9856 100.617 106.0398 119.2078 115.7411 107.1559 112.9924 95.4923 105.113 104.2105 96.6104 103.5799 111.997 98.7105 96.7318 95.8259 125.897 109.4659 119.4824 106.5902 107.3136 103.0218 105.5857 106.8569 123.117 125.2113 103.2519 98.339 95.8518 98.0046 94.7465 104.3854 110.1284 116.0531 112.3701 97.0176 114.6946 105.7717 109.8731 98.6273 105.1606 105.1158 97.2567 109.0052 104.1794 102.1298 108.083 92.5265 112.992 117.3923 110.0906 117.266 106.2903 95.7917 89.1507 105.9505 163.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 1 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 45 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 32 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 11 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 -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 -2 177.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1242 173.3653 172.7216 177.6431 172.3437 183.4554 166.4325 176.9839 171.857 176.5148 172.1691 171.8588 175.4205 171.0606 177.0587 183.5326 183.5438 172.739 177.9786 180.6982 177.9871 188.561 178.8806 184.149 175.6207 182.9089 171.3688 178.1004 191.6853 177.6932 179.2273 175.4881 184.8148 177.6028 181.9702 182.7869 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 43 43 44 44 45 45 2 2 43 43 44 44 2 2 43 43 45 45 2 44 45 14 14 12 12 12 5 5 5 8 8 8 8 8 22 22 7 7 7 25 25 25 42 42 42 7 7 9 9 42 42 7 7 9 9 25 25 2 2 11 11 2 2 13 13 3 3 13 13 3 3 9 9 16 16 15 15 15 19 19 19 21 21 21 22 22 22 43 43 43 21 22 27 5 5 5 25 25 25 11 11 11 30 30 30 34 34 34 45 45 45 36 36 36 37 37 37 36 36 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 43 43 43 12 12 14 14 14 20 20 20 20 20 20 23 23 23 23 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 12 12 12 12 29 29 29 29 35 35 35 35 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 43 43 43 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 11 13 11 13 11 13 33 34 33 34 33 34 37 42 37 42 37 42 20 20 20 13 36 9 15 16 21 27 43 21 27 43 24 25 24 25 3 15 16 3 15 16 3 15 16 5 24 5 24 5 24 37 44 37 44 37 44 3 36 3 36 30 31 30 31 37 39 37 39 18 19 18 19 18 19 24 27 28 24 27 28 18 24 28 18 24 28 18 24 28 1 1 1 18 27 28 18 27 28 33 39 40 33 39 40 31 39 40 31 39 40 31 33 40 31 33 40 42 44 42 -128.5694 130.971 112.1802 11.7207 -4.5818 -105.0414 48.6284 -58.8717 -179.1391 73.3608 -66.3202 -173.8202 -48.2477 47.5621 -178.6987 -82.8889 68.2189 164.0286 -97.1854 25.6749 139.8421 10.1199 -95.2832 88.2258 -22.2215 -137.5717 -121.7584 10.206 106.47 134.3879 -93.6478 2.6162 93.1586 -11.5755 -7.8742 -112.6083 93.9356 -168.0559 -45.2598 -136.2483 -38.2397 84.5564 -34.6027 63.4058 -173.7981 -103.1376 158.5933 134.6244 36.3553 19.4659 -78.8032 -72.9285 -164.4886 50.2567 -41.3034 161.5776 70.0175 -84.6634 30.0881 167.9841 -77.2644 -154.4803 -46.2557 -49.5135 58.7112 42.0604 153.175 -65.8832 45.2313 118.4886 8.5138 21.0938 -88.881 -111.8841 138.1411 -0.3861 -109.2332 127.5741 109.104 0.2569 -122.9357 -129.7302 117.7202 0.5681 110.6183 -1.9314 -119.0834 11.4103 -101.1394 141.7085 -159.6848 -42.1584 62.196 -112.0623 7.7291 117.9523 -16.6084 103.1831 -146.5937 74.8037 -37.0584 -163.2256 -172.0065 76.1314 -50.0358 35.2064 150.1504 -88.2927 -75.4468 39.4971 161.054 -4.81 -105.3918 125.6203 104.0896 3.5078 -125.4801 -39.1147 66.6612 -144.5897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0487307161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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:.7405,-1.3594,.0388;-.4556,-1.1924,-1.1877;-1.1835,2.0668,-1.7777;1.2052,-.1889,3.6665;.4029,.3562,3.8324;-.3207,2.665,1.6274;-.0894,3.5962,1.7015;1.5873,.2066,2.8686;-1.0392,2.6189,.9514;-1.122,-1.0523,-1.8971;-.6878,-1.3671,-2.7182;-.6685,1.6286,-2.4778;-.8348,.677,-2.3124;-2.1969,2.415,-.2513;-2.6256,1.5216,-.1804;-2.9148,3.0563,-.251;-3.2162,-.0445,-.1395;-2.95,-.3748,.7431;-2.6254,-.4884,-.7672;-.1384,-2.1735,2.4787;-.0181,-3.0247,2.9114;.4062,-1.5183,2.9865;-1.1233,1.2589,3.8619;-1.6906,.5826,3.4527;-.8877,1.8459,3.1159;-2.492,-.8203,2.414;-1.6997,-1.4015,2.4374;-3.1806,-1.3077,2.8776;.334,-1.6246,-4.1762;-.0088,-.9385,-4.7574;1.1709,-1.2493,-3.8308;2.7544,-2.6305,-1.2603;2.8182,-1.9101,-1.9244;2.2919,-3.3374,-1.7207;1.9727,1.6812,-1.8581;1.0102,1.7225,-2.0681;2.0024,1.499,-.8999;2.6211,-.5892,-3.0521;2.4111,.2735,-2.5988;3.3615,-.4099,-3.6401;1.8112,1.0067,.9094;1.0603,1.5968,1.1186;.4528,-1.8117,.8581;1.4011,.1629,.618;1.4753,-1.8889,-.3475; 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0.3438988 0.2223612 0.1971587 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= 519 518 518 519 519 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= 9.67D-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= 518 518 518 518 518 MxSgAt= 45 MxSgA2= 45. 1 -3.07613386e-01 3.63682859e-01 -1.48715428e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -0.000195231 0.001089139 -0.000248341 0.001117608 -0.000434266 0.001568735 -0.001897369 0.001894253 0.002561568 0.001228876 -0.000708826 0.001879775 -0.001144375 0.000940765 0.000837652 0.001467033 -0.001833003 0.001520207 0.000834352 0.002783361 0.000368438 0.002065503 0.001573383 -0.003343665 -0.000774896 0.000172593 -0.001248237 -0.003520373 0.000653506 -0.000402747 0.000208247 -0.000471906 -0.000440671 0.000981573 0.001397435 -0.002788653 -0.000872258 -0.002676991 0.000512423 0.000978551 0.000034190 -0.001359184 -0.000629011 0.000055926 -0.000214933 -0.001763845 0.001963815 -0.000041856 -0.001833688 0.000673622 -0.000472835 0.000078436 -0.001152000 0.002756232 0.002777361 -0.001788898 -0.003110160 -0.000685826 0.000106847 -0.000880401 0.000140901 -0.002569811 0.001000543 0.000426736 -0.000212513 0.000447779 -0.000169778 0.000245355 0.002986694 -0.002322842 -0.002768249 -0.001413053 0.001023128 0.002084400 -0.002070424 0.000222673 0.003178079 -0.000452855 0.001568310 -0.001350842 0.000140591 -0.002422524 -0.001115835 0.001231814 -0.001124410 -0.002661908 -0.000136028 -0.001679185 0.001582260 -0.002776324 0.002904634 0.000839796 0.001667514 0.002061578 -0.000382689 0.002456008 -0.000443838 0.001839482 -0.001874595 -0.000888448 -0.003313178 -0.001469166 0.001362543 0.001631183 -0.000678511 -0.001129409 0.000349935 -0.000570655 0.000380789 -0.000235987 0.003281944 -0.000500653 -0.001441960 0.000329664 0.000237084 0.000054433 -0.000427973 0.002091723 0.000417940 -0.001808513 0.001951491 0.000173192 0.000524649 -0.001553855 0.001642892 0.001376464 -0.000541942 -0.000612790 0.001180897 -0.000326594 -0.001718898 -0.000651847 0.000311217 0.000072768 0.000252035 0.003520373 0.001530232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22766684010 -1147.22766907551 -0.000002235408 -1147.22766907971 -0.000000004197 -1147.22766910247 -0.000000022766 -1147.22766910305 -0.000000000583 -1147.22766910306 -0.000000000006 -1147.22766910 6 1.143311593441e+03 -5.596411641355e+03 1.863813488810e+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) PT43104.600S Thu Jul 18 22:37:29 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 -0.915902 0.390564 0.375473 -0.776129 0.410121 -0.787190 0.335187 0.355332 0.451008 -0.865008 0.449357 -0.769233 0.386601 -0.783877 0.437192 0.340547 -0.753279 0.401915 0.375722 -0.784211 0.352832 0.428787 -0.749111 0.367723 0.383811 -0.759517 0.431130 0.335748 -0.722413 0.304895 0.423352 -0.707474 0.408708 0.302638 -0.804596 0.412105 0.394984 -0.781355 0.424302 0.340508 -0.840891 0.430517 0.465058 0.414734 0.469335 -0.00000 -19.13172 -19.13116 -19.12928 -19.12894 -19.12880 -19.12370 -19.12334 -19.11925 -19.11661 -19.11579 -19.11373 -19.11314 -19.11239 -19.11162 -19.11138 -1.03050 -1.02543 -1.02500 -1.01872 -1.01593 -1.01300 -1.01181 -1.00937 -1.00506 -1.00215 -1.00030 -0.99763 -0.99232 -0.98709 -0.98684 -0.55119 -0.54403 -0.54083 -0.53846 -0.53494 -0.53448 -0.53282 -0.53160 -0.52931 -0.52690 -0.52455 -0.52228 -0.52158 -0.51863 -0.51411 -0.43990 -0.43520 -0.43083 -0.42610 -0.41878 -0.40988 -0.40606 -0.40227 -0.39888 -0.39291 -0.38702 -0.38424 -0.38255 -0.37629 -0.36411 -0.33308 -0.33136 -0.32936 -0.32858 -0.32494 -0.32443 -0.32398 -0.32061 -0.31979 -0.31915 -0.31696 -0.31377 -0.31296 -0.31202 -0.31113 -0.00160 0.02189 0.03240 0.04366 0.05871 0.06228 0.06535 0.07412 0.08064 0.09100 0.09699 0.10498 0.11002 0.11191 0.11435 0.11775 0.12294 0.13267 0.13424 0.13844 0.14347 0.15037 0.15123 0.15595 0.16326 0.16497 0.17112 0.17548 0.17875 0.18301 0.18448 0.19054 0.19280 0.19612 0.20515 0.20560 0.20906 0.21134 0.21698 0.22370 0.22413 0.22847 0.23263 0.23592 0.24175 0.24814 0.24986 0.25139 0.25762 0.26012 0.26091 0.26322 0.26458 0.27328 0.27417 0.27804 0.28021 0.28273 0.28488 0.28683 0.29072 0.29166 0.29523 0.29971 0.30170 0.30571 0.30699 0.31193 0.31769 0.32223 0.32775 0.33637 0.35391 0.37112 0.37475 0.39633 0.40426 0.41069 0.43382 0.44455 0.45185 0.46368 0.46488 0.47629 0.48419 0.48752 0.50611 0.51069 0.51943 0.52323 0.53243 0.53813 0.54581 0.54803 0.55394 0.55894 0.56605 0.56944 0.57952 0.58577 0.58843 0.58937 0.59205 0.59785 0.60864 0.61704 0.62372 0.63689 0.64772 0.65865 0.67072 0.67594 0.68235 0.68894 0.69960 0.70355 0.70888 0.72462 0.73803 0.75488 0.93897 0.94881 0.96166 0.96573 0.97370 0.98212 0.99093 0.99430 1.00327 1.00637 1.01542 1.02463 1.02678 1.03297 1.03461 1.04038 1.04392 1.04759 1.05159 1.05726 1.06908 1.07279 1.07506 1.08265 1.08898 1.09041 1.09164 1.10000 1.10731 1.11167 1.11277 1.11562 1.12106 1.12489 1.13392 1.13880 1.14369 1.14845 1.15174 1.15590 1.16738 1.17437 1.18240 1.19111 1.21146 1.23880 1.25117 1.26029 1.27074 1.28476 1.28769 1.29347 1.29668 1.30109 1.30452 1.31468 1.31837 1.32747 1.33312 1.33649 1.33931 1.34614 1.35573 1.36293 1.36743 1.37274 1.39252 1.39976 1.40482 1.41326 1.41757 1.42850 1.43615 1.44516 1.45104 1.45461 1.46366 1.47008 1.47369 1.49041 1.50837 1.51392 1.52273 1.53037 1.53969 1.54633 1.56580 1.57384 1.58134 1.58462 1.59164 1.59535 1.60964 1.61512 1.62314 1.62865 1.64131 1.64794 1.66930 1.67495 1.67749 1.68245 1.69185 1.69691 1.70648 1.72621 1.73338 1.74071 1.75093 1.76360 1.77797 1.79412 1.80002 1.81268 1.82095 1.82515 1.84326 1.85109 1.87065 1.89861 2.02827 2.03185 2.03942 2.04076 2.05135 2.05326 2.05639 2.22508 2.23199 2.25071 2.26556 2.27377 2.28190 2.28666 2.29614 2.31943 2.32776 2.33913 2.35207 2.35463 2.37173 2.37972 2.39311 2.40829 2.41884 2.43295 2.45381 2.47527 2.48161 2.49071 2.55421 2.56134 2.58389 2.59048 2.59844 2.60059 2.63139 2.69372 2.69993 2.70346 2.70746 2.70924 2.72820 2.73687 2.73966 2.74445 2.76447 2.77115 2.77516 2.78436 2.79996 2.80945 2.81163 2.84416 2.85308 2.85916 2.86734 2.88939 2.91179 2.93747 3.07171 3.07691 3.08001 3.08659 3.08867 3.09464 3.09785 3.10291 3.10589 3.11046 3.11286 3.12123 3.12190 3.13025 3.13334 3.13828 3.14188 3.14376 3.14590 3.14882 3.15542 3.16198 3.16718 3.16925 3.17202 3.17855 3.18738 3.19551 3.21133 3.22493 3.29038 3.29125 3.30340 3.30820 3.31620 3.32109 3.33041 3.33895 3.34124 3.35102 3.35544 3.35723 3.37709 3.38525 3.40684 3.67842 3.69342 3.70202 3.70896 3.71420 3.71570 3.72708 3.72842 3.73807 3.74992 3.76131 3.76426 3.77032 3.78633 3.86782 3.90166 3.91041 3.91631 3.92366 3.92713 3.93400 3.93784 3.94862 3.95979 3.96252 3.96743 3.97488 3.98341 4.00210 4.01367 5.01207 5.01868 5.02507 5.03321 5.03474 5.03964 5.04349 5.04942 5.05336 5.05827 5.06863 5.08364 5.09500 5.13158 5.19899 5.36152 5.38005 5.38921 5.41044 5.41608 5.43883 5.44563 5.45535 5.46612 5.47660 5.49589 5.51412 5.52263 5.53842 5.54620 5.64825 5.65583 5.65986 5.66631 5.67684 5.67890 5.69166 5.72220 5.73159 5.73789 5.74921 5.75399 5.76696 5.78037 5.79348 49.88087 49.89132 49.89832 49.91891 49.92006 49.92298 49.93099 49.93415 49.93496 49.94310 49.95778 49.96095 49.96599 49.97287 49.98749 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 -0.884880 0.373914 0.382930 -0.783263 0.390891 -0.781447 0.337942 0.381984 0.436610 -0.857034 0.464669 -0.779030 0.388750 -0.779191 0.425574 0.351058 -0.760916 0.391243 0.383186 -0.768329 0.359226 0.406645 -0.767514 0.385526 0.384367 -0.747851 0.421580 0.338053 -0.724421 0.313831 0.405223 -0.725141 0.412970 0.308626 -0.792298 0.398275 0.395092 -0.753922 0.408859 0.340300 -0.875973 0.448655 0.444225 0.439428 0.461577 -0.00000 2.46593193e-01 1.20125226e-01 -1.68819720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6268 0.3053 -4.2910 4.3472 -92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299 6.5383 2.5221 -9.0604 -12.3578 12.1700 24.3299 209.6575 35.1065 -12.3255 -45.1260 22.5758 -41.0982 -57.1671 -17.2308 -45.9764 -61.6531 -3678.7712 -1859.4236 -1480.3660 -58.7557 422.3272 -155.8149 261.6054 39.9045 163.5024 -925.5926 -760.2513 -573.1107 83.4142 -27.9082 -45.5143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2276691 5.719E-9 1.444E-5 -7.5393005,14.6538027,-7.1145023,-6.5147244,-17.1401605,-5.694 C01 [X(H30O15)] -1.1381045 -1.1788932 -0.4900786 -0.000023531 0.000022904 0.000022667 0.000033044 0.000000058 0.000023401 -0.000009936 0.000001587 0.000004239 -0.000010394 0.000001629 -0.000025863 0.000000604 0.000015932 0.000002041 -0.000004207 -0.000014275 0.000015874 0.000006268 0.000006639 -0.000003199 -0.000002784 -0.000015274 0.000007268 -0.000023654 0.000004276 -0.000026356 -0.000027215 -0.000007073 -0.000010670 0.000014004 -0.000016920 -0.000026367 0.000011866 0.000003993 -0.000021347 -0.000001889 0.000002702 0.000013291 0.000037988 0.000010511 -0.000029207 -0.000009812 -0.000026957 0.000016710 -0.000017009 0.000004545 0.000013102 -0.000029430 0.000007147 0.000018997 -0.000001731 0.000001028 -0.000008636 0.000028604 -0.000004498 -0.000020200 -0.000001808 -0.000010628 0.000000791 -0.000004252 -0.000006340 -0.000007709 0.000008759 0.000033177 0.000019769 0.000008774 -0.000003575 0.000002150 -0.000011266 -0.000009348 -0.000016039 -0.000003874 0.000010767 -0.000000380 -0.000014044 0.000026613 0.000008401 0.000020400 -0.000002147 0.000006614 -0.000004727 -0.000013269 0.000006753 -0.000016423 -0.000023490 0.000014470 -0.000001482 0.000004225 -0.000012187 -0.000000912 0.000008521 0.000015149 0.000004599 -0.000002668 0.000029709 -0.000009696 0.000003521 -0.000008996 0.000005181 -0.000014278 -0.000016517 -0.000002275 -0.000003623 -0.000012447 -0.000002656 0.000006161 0.000008311 0.000009068 -0.000013747 -0.000001384 0.000017222 -0.000028594 -0.000015037 -0.000005767 0.000028755 0.000019419 0.000009910 0.000013223 -0.000000337 0.000000392 0.000004777 0.000002262 0.000002343 -0.000001967 0.000007233 0.000028364 -0.000016781 -0.000007608 0.000002591 0.000003558 -0.000005927 -0.000009203 0.000009203 -0.000002209 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:.6922,-1.4414,.0784;-.4826,-1.1698,-1.1863;-1.2282,2.1985,-1.7135;1.2634,-.1463,3.6327;.4374,.362,3.7931;-.319,2.7499,1.5712;-.0387,3.668,1.672;1.5932,.2207,2.7898;-1.0541,2.7601,.9138;-1.1285,-.9587,-1.8987;-.7182,-1.2961,-2.7244;-.6812,1.7521,-2.388;-.8598,.7977,-2.2354;-2.3257,2.5697,-.2536;-2.7074,1.658,-.1803;-3.0714,3.1819,-.2476;-3.1505,-.007,-.1571;-2.8811,-.3685,.7137;-2.5413,-.4055,-.806;-.0824,-2.2841,2.5864;.0563,-3.1269,3.0353;.4683,-1.6132,3.0597;-1.1667,1.2354,3.7588;-1.6939,.5349,3.3248;-.9151,1.8382,3.0289;-2.4398,-.8868,2.3924;-1.6717,-1.4966,2.4684;-3.1702,-1.3271,2.8449;.3175,-1.7382,-4.1413;.0239,-1.2574,-4.9249;1.1474,-1.2922,-3.862;2.7887,-2.6069,-1.2724;2.7884,-1.9255,-1.9815;2.4974,-3.4195,-1.7041;2.0029,1.6777,-1.755;1.0456,1.7737,-1.9661;2.0173,1.4591,-.8011;2.611,-.5778,-3.1239;2.4256,.2641,-2.6319;3.3569,-.3917,-3.7073;1.7315,.9413,.9827;.9939,1.5653,1.1499;.4356,-1.9061,.9015;1.3147,.11,.6592;1.4402,-1.9409,-.32; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF294 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:.6922,-1.4414,.0784;-.4826,-1.1698,-1.1863;-1.2282,2.1985,-1.7135;1.2634,-.1463,3.6327;.4374,.362,3.7931;-.319,2.7499,1.5712;-.0387,3.668,1.672;1.5932,.2207,2.7898;-1.0541,2.7601,.9138;-1.1285,-.9587,-1.8987;-.7182,-1.2961,-2.7244;-.6812,1.7521,-2.388;-.8598,.7977,-2.2354;-2.3257,2.5697,-.2536;-2.7074,1.658,-.1803;-3.0714,3.1819,-.2476;-3.1505,-.007,-.1571;-2.8811,-.3685,.7137;-2.5413,-.4055,-.806;-.0824,-2.2841,2.5865;.0563,-3.1269,3.0353;.4683,-1.6132,3.0597;-1.1667,1.2354,3.7588;-1.6939,.5349,3.3248;-.9151,1.8382,3.0289;-2.4398,-.8868,2.3924;-1.6717,-1.4966,2.4684;-3.1702,-1.3271,2.8449;.3175,-1.7382,-4.1413;.0239,-1.2574,-4.9249;1.1474,-1.2922,-3.862;2.7887,-2.6069,-1.2724;2.7884,-1.9255,-1.9815;2.4974,-3.4195,-1.7041;2.0029,1.6777,-1.755;1.0455,1.7737,-1.9661;2.0173,1.4591,-.8011;2.611,-.5778,-3.1239;2.4256,.2641,-2.6319;3.3569,-.3917,-3.7073;1.7315,.9413,.9827;.9939,1.5653,1.1499;.4356,-1.9061,.9015;1.3147,.11,.6592;1.4402,-1.9409,-.32; Optimization 15-agua/ CONF294 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/CONF294/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 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 15 17 17 18 20 20 20 20 23 23 24 26 26 29 29 31 32 32 32 33 35 35 35 37 38 38 41 41 2 43 44 45 10 12 14 5 8 22 23 7 9 25 42 14 11 13 29 13 36 15 16 17 18 19 26 21 22 27 43 24 25 26 27 28 30 31 38 33 34 45 38 36 37 39 41 39 40 42 44 1.7475 0.9794 1.7696 0.9837 0.9845 0.9765 1.8638 0.9831 0.9767 1.7642 1.8267 0.9652 0.9861 1.8198 1.8179 1.7367 0.9818 1.8085 1.8098 0.9829 1.7777 0.9911 0.9649 1.7231 0.9805 0.9752 1.8115 0.9649 0.9885 1.7776 1.8029 0.9783 0.9795 1.8566 0.9837 0.9654 0.9651 0.9827 1.7882 0.9834 0.9652 1.7802 1.7757 0.985 0.9787 1.7164 1.8793 0.9926 0.9651 0.9806 0.9846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 43 43 44 12 5 5 8 7 7 7 9 9 25 2 2 11 3 3 13 3 3 3 9 9 15 15 15 18 21 21 21 22 22 27 5 5 24 18 18 18 24 24 27 11 11 30 33 33 34 36 36 37 31 31 31 33 33 39 37 37 42 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 43 44 45 44 45 45 14 8 22 22 9 25 42 25 42 42 11 13 13 13 36 36 9 15 16 15 16 16 18 19 19 22 27 43 27 43 43 24 25 25 24 27 28 27 28 28 30 31 31 34 45 45 37 39 39 33 39 40 39 40 40 42 44 44 20 120.387 109.7389 107.2766 103.4335 107.3761 108.0983 164.1607 103.3082 95.9856 100.617 106.0398 119.2078 115.7411 107.1559 112.9924 95.4923 105.113 104.2105 96.6104 103.5799 111.997 98.7105 96.7318 95.8259 125.897 109.4659 119.4824 106.5902 107.3136 103.0218 105.5857 106.8569 123.117 125.2113 103.2519 98.339 95.8518 98.0046 94.7465 104.3854 110.1284 116.0531 112.3701 97.0176 114.6946 105.7717 109.8731 98.6273 105.1606 105.1158 97.2567 109.0052 104.1794 102.1298 108.083 92.5265 112.992 117.3923 110.0906 117.266 106.2903 95.7917 89.1507 105.9505 163.7781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 1 1 4 6 10 10 14 17 4 23 6 20 29 32 12 35 35 6 1 1 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 45 2 5 9 11 13 15 18 22 24 25 27 31 33 36 37 39 42 44 45 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 32 10 23 14 29 12 17 26 20 26 23 26 38 38 35 41 38 41 41 32 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 11 6 2 1 32 4 1 1 3 3 1 2 1 1 1 2 1 2 3 11 -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 -2 177.0761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1242 173.3653 172.7216 177.6431 172.3437 183.4554 166.4325 176.9839 171.857 176.5148 172.1691 171.8588 175.4205 171.0606 177.0587 183.5326 183.5438 172.739 177.9786 180.6982 177.9871 188.561 178.8806 184.149 175.6207 182.9089 171.3688 178.1004 191.6853 177.6932 179.2273 175.4881 184.8148 177.6028 181.9702 182.7869 171.8925 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 43 43 44 44 45 45 2 2 43 43 44 44 2 2 43 43 45 45 2 44 45 14 14 12 12 12 5 5 5 8 8 8 8 8 22 22 7 7 7 25 25 25 42 42 42 7 7 9 9 42 42 7 7 9 9 25 25 2 2 11 11 2 2 13 13 3 3 13 13 3 3 9 9 16 16 15 15 15 19 19 19 21 21 21 22 22 22 43 43 43 21 22 27 5 5 5 25 25 25 11 11 11 30 30 30 34 34 34 45 45 45 36 36 36 37 37 37 36 36 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 10 10 10 10 10 10 32 32 32 32 32 32 41 41 41 41 41 41 43 43 43 12 12 14 14 14 20 20 20 20 20 20 23 23 23 23 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 41 41 41 41 41 41 12 12 12 12 29 29 29 29 35 35 35 35 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 43 43 43 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 11 13 11 13 11 13 33 34 33 34 33 34 37 42 37 42 37 42 20 20 20 13 36 9 15 16 21 27 43 21 27 43 24 25 24 25 3 15 16 3 15 16 3 15 16 5 24 5 24 5 24 37 44 37 44 37 44 3 36 3 36 30 31 30 31 37 39 37 39 18 19 18 19 18 19 24 27 28 24 27 28 18 24 28 18 24 28 18 24 28 1 1 1 18 27 28 18 27 28 33 39 40 33 39 40 31 39 40 31 39 40 31 33 40 31 33 40 42 44 42 44 -128.5694 130.971 112.1802 11.7207 -4.5818 -105.0414 48.6284 -58.8717 -179.1391 73.3608 -66.3202 -173.8202 -48.2477 47.5621 -178.6987 -82.8889 68.2189 164.0286 -97.1854 25.6749 139.8421 10.1199 -95.2832 88.2258 -22.2215 -137.5717 -121.7584 10.206 106.47 134.3879 -93.6478 2.6162 93.1586 -11.5755 -7.8742 -112.6083 93.9356 -168.0559 -45.2598 -136.2483 -38.2397 84.5564 -34.6027 63.4058 -173.7981 -103.1376 158.5933 134.6244 36.3553 19.4659 -78.8032 -72.9285 -164.4886 50.2567 -41.3034 161.5776 70.0175 -84.6634 30.0881 167.9841 -77.2644 -154.4803 -46.2557 -49.5135 58.7112 42.0604 153.175 -65.8832 45.2313 118.4886 8.5138 21.0938 -88.881 -111.8841 138.1411 -0.3861 -109.2332 127.5741 109.104 0.2569 -122.9357 -129.7302 117.7202 0.5681 110.6183 -1.9314 -119.0834 11.4103 -101.1394 141.7085 -159.6848 -42.1584 62.196 -112.0623 7.7291 117.9523 -16.6084 103.1831 -146.5937 74.8037 -37.0584 -163.2256 -172.0065 76.1314 -50.0358 35.2064 150.1504 -88.2927 -75.4468 39.4971 161.054 -4.81 -105.3918 125.6203 104.0896 3.5078 -125.4801 -39.1147 66.6612 -144.5897 -38.8138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00023 0.00027 0.00040 0.00050 0.00096 0.00104 0.00133 0.00141 0.00158 0.00164 0.00188 0.00195 0.00217 0.00245 0.00272 0.00296 0.00315 0.00335 0.00365 0.00390 0.00415 0.00419 0.00443 0.00475 0.00488 0.00523 0.00556 0.00575 0.00589 0.00635 0.00673 0.00682 0.00731 0.00775 0.00786 0.00822 0.00854 0.00895 0.00910 0.00924 0.00940 0.00964 0.00990 0.01040 0.01048 0.01117 0.01122 0.01137 0.01144 0.01166 0.01181 0.01206 0.01249 0.01275 0.01291 0.01318 0.01327 0.01347 0.01369 0.01381 0.01403 0.01473 0.01515 0.01523 0.01581 0.01613 0.01667 0.01702 0.01766 0.01776 0.01786 0.01839 0.01908 0.01951 0.02011 0.02028 0.02165 0.02327 0.02487 0.02736 0.03331 0.03718 0.04201 0.04327 0.04425 0.04453 0.04507 0.04754 0.05074 0.05153 0.05228 0.05327 0.05653 0.05945 0.06193 0.06355 0.06678 0.11034 0.35932 0.37382 0.37938 0.39136 0.41143 0.41978 0.42323 0.42853 0.43218 0.43484 0.44079 0.44508 0.44930 0.45463 0.45494 0.45612 0.45747 0.46031 0.46161 0.46510 0.46750 0.47937 0.48447 0.52609 0.52614 0.52688 0.52696 0.52707 0.52784 0.52802 Angle between quadratic step and forces= 77.15 degrees. 1 2 3 0.00398336 0.00001605 0.00000000 0.00001266 0.00000348 0.00000348 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 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 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 3.30226 1.85078 3.34406 1.85901 1.86039 1.84526 3.52199 1.85777 1.84571 3.33391 3.45203 1.82404 1.86352 3.43889 3.43525 3.28186 1.85534 3.41757 3.42006 1.85733 3.35936 1.87294 1.82333 3.25612 1.85291 1.84289 3.42320 1.82347 1.86805 3.35914 3.40691 1.84869 1.85098 3.50850 1.85900 1.82441 1.82369 1.85696 3.37915 1.85839 1.82396 3.36405 3.35552 1.86144 1.84943 3.24349 3.55136 1.87566 1.82368 1.85300 1.86063 2.10115 1.91531 1.87233 1.80525 1.87407 1.88667 2.86514 1.80307 1.67527 1.75610 1.85074 2.08057 2.02006 1.87022 1.97209 1.66666 1.83457 1.81882 1.68617 1.80781 1.95472 1.72282 1.68829 1.67248 2.19732 1.91054 2.08536 1.86035 1.87298 1.79807 1.84282 1.86500 2.14880 2.18535 1.80209 1.71634 1.67293 1.71050 1.65364 1.82187 1.92210 2.02551 1.96123 1.69328 2.00180 1.84606 1.91765 1.72137 1.83540 1.83462 1.69745 1.90250 1.81827 1.78250 1.88640 1.61489 1.97208 2.04888 1.92144 2.04668 1.85512 1.67188 1.55597 1.84919 2.85847 3.09056 2.95177 3.02579 3.01456 3.10046 3.00797 3.20190 2.90480 3.08895 2.99947 3.08076 3.00492 2.99950 3.06167 2.98557 3.09026 3.20325 3.20344 3.01486 3.10631 3.15378 3.10646 3.29101 3.12205 3.21401 3.06516 3.19236 2.99095 3.10844 3.34554 3.10133 3.12811 3.06284 3.22563 3.09975 3.17598 3.19023 3.00009 -2.24396 2.28588 1.95791 0.20456 -0.07997 -1.83332 0.84873 -1.02750 -3.12657 1.28039 -1.15751 -3.03374 -0.84208 0.83012 -3.11888 -1.44668 1.19064 2.86284 -1.69620 0.44811 2.44070 0.17663 -1.66301 1.53983 -0.38784 -2.40108 -2.12508 0.17813 1.85825 2.34551 -1.63446 0.04566 1.62592 -0.20203 -0.13743 -1.96539 1.63949 -2.93313 -0.78993 -2.37798 -0.66741 1.47579 -0.60393 1.10664 -3.03335 -1.80009 2.76798 2.34964 0.63452 0.33974 -1.37538 -1.27284 -2.87087 0.87715 -0.72088 2.82006 1.22204 -1.47765 0.52514 2.93188 -1.34852 -2.69619 -0.80731 -0.86417 1.02470 0.73409 2.67341 -1.14988 0.78944 2.06802 0.14859 0.36816 -1.55127 -1.95275 2.41102 -0.00674 -1.90648 2.22659 1.90422 0.00448 -2.14563 -2.26422 2.05460 0.00992 1.93065 -0.03371 -2.07840 0.19915 -1.76522 2.47328 -2.78703 -0.73580 1.08553 -1.95586 0.13490 2.05866 -0.28987 1.80088 -2.55854 1.30557 -0.64679 -2.84882 -3.00208 1.32874 -0.87329 0.61447 2.62062 -1.54100 -1.31680 0.68935 2.81092 -0.08395 -1.83943 2.19249 1.81671 0.06122 -2.19004 -0.68268 1.16346 -2.52357 -0.67743 -0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.000007 0.026209 0.003985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.998131e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1442.0915714350 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) -0.0478995942 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.747482 0.000000 4.488630 3.489875 0.000000 3.825773 5.226821 6.347300 0.000000 4.137201 5.290395 6.039007 0.983090 0.000000 4.562698 4.795308 3.452454 3.891349 3.348358 0.000000 5.401876 5.636685 3.877644 4.482105 3.956701 0.965242 0.000000 3.305403 4.695959 5.670211 0.976708 1.537035 3.396879 3.974512 0.000000 4.626063 4.492419 2.692304 4.605512 4.033094 0.986134 1.558897 4.120199 0.000000 2.730779 0.984477 3.164223 6.080972 6.049278 5.142903 5.945162 5.548030 4.663258 0.000000 3.141092 1.561136 3.673466 6.757388 6.823750 5.914543 6.665837 6.168447 5.459201 0.981804 0.000000 4.262435 3.165609 0.976467 6.605716 6.433564 4.099046 4.535192 5.859032 3.472405 2.790706 3.066931 0.000000 3.574404 2.261416 1.539542 6.311431 6.181885 4.311987 4.917396 5.621620 3.715680 1.808500 2.154857 0.982859 0.000000 5.030594 4.272094 1.863755 5.946571 5.374407 2.718224 3.185067 5.489748 1.736687 4.073019 4.861423 2.815788 3.035795 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3.652500 2.359926 3.197295 2.312786 3.799351 1.716381 2.150991 2.224084 0.992558 0.000000 4.747029 4.658594 5.630905 7.636728 8.083861 7.158529 7.546445 6.760076 7.123594 4.869393 4.288389 4.758401 4.621888 7.279382 7.308678 8.127899 7.422801 7.645814 6.573174 7.417659 7.989921 7.458448 8.879926 8.707440 8.282461 8.429345 8.040344 9.295694 3.352532 3.652456 2.390977 3.340512 2.377897 3.730898 3.150757 3.614279 3.696752 0.965052 1.566484 0.000000 2.752249 3.750154 4.196386 2.902581 3.147891 2.796870 3.323293 1.950441 3.327564 4.482414 4.974887 4.223798 4.134185 4.543237 4.644445 5.440792 5.102169 4.802530 4.823953 4.033044 4.854893 3.526373 4.024073 4.169456 3.463594 4.767572 4.442164 5.713207 5.952621 6.530630 5.366655 4.335022 4.256929 5.178988 2.847914 3.139841 1.879296 4.465958 3.742364 5.139503 0.000000 3.206119 3.888289 3.679319 3.027670 2.957073 1.817857 2.400088 2.203734 2.382755 4.491008 5.111669 3.918916 3.935153 3.741390 3.934205 4.592708 4.621233 4.352612 4.495260 4.247319 5.143022 3.745197 3.403414 3.607770 2.692482 4.398536 4.268390 5.345907 6.274306 6.768412 5.771367 5.147439 5.021101 5.937548 3.077182 3.123373 2.205717 5.047098 4.247930 5.745100 0.980567 0.000000 0.979393 2.396739 5.143334 3.352846 3.675042 4.764074 5.647080 3.070604 4.898260 3.344428 3.853665 5.044871 4.339219 5.384374 4.873591 6.285493 4.193708 3.660645 3.745579 1.802860 2.487479 2.178170 4.538758 4.045433 4.513299 3.395586 2.657738 4.136926 5.046944 5.876810 4.855389 3.279330 3.721223 3.651129 4.728279 4.704867 4.089660 4.764515 4.599399 5.662906 3.129429 3.524727 0.000000 1.769602 2.876451 4.056755 2.985049 3.264203 3.235737 3.939186 2.151621 3.563571 3.695117 4.190262 3.995685 3.685067 4.487229 4.390720 5.431061 4.540627 4.223320 4.157052 3.376072 4.207997 3.073810 4.126903 4.041973 3.684332 4.253715 3.843558 5.192005 5.239685 5.892139 4.736623 3.644900 3.645292 4.409260 2.959631 3.119654 2.108636 4.057725 3.476921 4.846506 0.984605 1.568947 2.212685 0.000000 0.983743 2.245556 5.118314 4.344636 4.819456 5.354970 6.133189 3.790344 5.462964 3.171031 3.294840 4.734549 4.057011 5.876408 5.493175 6.826685 4.984093 4.713290 4.294919 3.299009 3.818352 3.531849 5.789767 5.407102 5.571755 4.850057 4.201952 5.625784 3.987978 4.866022 3.612871 1.780180 2.139725 2.284675 3.933240 4.082154 3.482107 3.330317 3.343365 4.189036 3.176293 3.827973 1.581907 2.276140 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:.5208,-1.4229,-.5487;1.1242,.0205,-1.3274;.5575,2.9428,.4942;-2.7079,-2.4505,1.2278;-3.2896,-1.6799,1.0423;-2.1333,1.3321,1.9381;-2.3146,1.7286,2.7992;-1.9067,-2.0411,1.6078;-1.8401,2.0708,1.3543;1.4575,.8625,-1.7136;2.4303,.7469,-1.7784;1.4736,2.6061,.4653;1.4771,2.0136,-.3189;-1.26,3.2233,.1919;-1.2755,2.8171,-.7121;-1.6951,4.0812,.1159;-1.1047,1.9688,-2.2021;-1.695,1.1869,-2.162;-.1974,1.615,-2.1508;-1.8363,-2.6006,-1.3594;-1.9961,-3.4403,-1.8073;-2.1883,-2.6944,-.4405;-4.0856,-.1092,.5563;-3.7528,-.0665,-.3626;-3.4681,.4555,1.0654;-2.9033,-.1543,-2.0111;-2.533,-1.0598,-1.9074;-3.4986,-.1996,-2.7698;4.2006,.4381,-1.5637;4.6774,1.2762,-1.524;4.1816,.1092,-.6379;2.8111,-2.8862,-.111;3.2931,-2.1252,.2834;3.2598,-3.0624,-.9472;1.9869,.6507,2.3424;1.7754,1.3879,1.7244;1.1902,.0827,2.3197;3.9448,-.6253,.9752;3.2474,-.1661,1.5117;4.719,-.7017,1.5462;-.3993,-.8619,1.9838;-.9776,-.0711,1.9426;-.2123,-1.9331,-.9506;-.0926,-1.0211,1.0618;1.2819,-2.0369,-.4415; 0.3438988 0.2223612 0.1971587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.67D-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= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22766910312 -1147.22766910 1 1.143311601161e+03 -5.596411688115e+03 1.863813527849e+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. 13761 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= 6.57D+01 1.27D+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= 1.95D+00 1.30D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.96D-02 1.22D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.41D-05 4.63D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.78D-08 1.58D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.80D-11 4.87D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.46D-14 2.26D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 4.43D-16 1.74D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.66D-15 4.81D-09. 1 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.15D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 762 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.687 -0.722 168.108 -0.710 1.893 166.327 157.297 -0.474 156.047 -0.146 2.402 154.398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17317.300S Thu Jul 18 22:56:14 2024 -19.13172 -19.13116 -19.12928 -19.12894 -19.12880 -19.12370 -19.12334 -19.11925 -19.11661 -19.11579 -19.11373 -19.11314 -19.11239 -19.11162 -19.11138 -1.03050 -1.02543 -1.02500 -1.01872 -1.01593 -1.01300 -1.01181 -1.00937 -1.00506 -1.00215 -1.00030 -0.99763 -0.99232 -0.98709 -0.98684 -0.55119 -0.54403 -0.54083 -0.53846 -0.53494 -0.53448 -0.53282 -0.53160 -0.52931 -0.52690 -0.52455 -0.52228 -0.52158 -0.51863 -0.51411 -0.43990 -0.43520 -0.43083 -0.42610 -0.41878 -0.40988 -0.40606 -0.40227 -0.39888 -0.39291 -0.38702 -0.38424 -0.38255 -0.37629 -0.36411 -0.33308 -0.33136 -0.32936 -0.32858 -0.32494 -0.32443 -0.32398 -0.32061 -0.31979 -0.31915 -0.31696 -0.31377 -0.31296 -0.31202 -0.31113 -0.00160 0.02189 0.03240 0.04366 0.05871 0.06228 0.06535 0.07412 0.08064 0.09100 0.09699 0.10498 0.11002 0.11191 0.11435 0.11775 0.12294 0.13267 0.13424 0.13844 0.14347 0.15037 0.15123 0.15595 0.16326 0.16497 0.17112 0.17548 0.17875 0.18301 0.18448 0.19054 0.19280 0.19612 0.20515 0.20560 0.20906 0.21134 0.21698 0.22370 0.22413 0.22847 0.23263 0.23592 0.24175 0.24814 0.24986 0.25139 0.25762 0.26012 0.26091 0.26322 0.26458 0.27328 0.27417 0.27804 0.28021 0.28273 0.28488 0.28683 0.29072 0.29166 0.29523 0.29971 0.30170 0.30571 0.30699 0.31193 0.31769 0.32223 0.32775 0.33637 0.35391 0.37112 0.37475 0.39633 0.40426 0.41069 0.43382 0.44455 0.45185 0.46368 0.46488 0.47629 0.48419 0.48752 0.50611 0.51069 0.51943 0.52323 0.53243 0.53813 0.54581 0.54803 0.55394 0.55894 0.56605 0.56944 0.57952 0.58577 0.58843 0.58937 0.59205 0.59785 0.60864 0.61704 0.62372 0.63689 0.64772 0.65865 0.67072 0.67594 0.68235 0.68894 0.69960 0.70355 0.70888 0.72462 0.73803 0.75488 0.93897 0.94881 0.96166 0.96573 0.97370 0.98212 0.99093 0.99430 1.00327 1.00637 1.01542 1.02463 1.02678 1.03297 1.03461 1.04038 1.04392 1.04759 1.05159 1.05726 1.06908 1.07279 1.07506 1.08265 1.08898 1.09041 1.09164 1.10000 1.10731 1.11167 1.11277 1.11562 1.12106 1.12489 1.13392 1.13880 1.14369 1.14845 1.15174 1.15590 1.16738 1.17437 1.18240 1.19111 1.21146 1.23880 1.25117 1.26029 1.27074 1.28476 1.28769 1.29347 1.29668 1.30109 1.30452 1.31468 1.31837 1.32747 1.33312 1.33649 1.33931 1.34614 1.35573 1.36293 1.36743 1.37274 1.39252 1.39976 1.40482 1.41326 1.41757 1.42850 1.43615 1.44516 1.45104 1.45461 1.46366 1.47008 1.47369 1.49041 1.50837 1.51392 1.52273 1.53037 1.53969 1.54633 1.56580 1.57384 1.58134 1.58462 1.59164 1.59535 1.60964 1.61512 1.62314 1.62865 1.64131 1.64794 1.66930 1.67495 1.67749 1.68245 1.69185 1.69691 1.70648 1.72621 1.73338 1.74071 1.75093 1.76360 1.77797 1.79412 1.80002 1.81268 1.82095 1.82515 1.84326 1.85109 1.87065 1.89861 2.02827 2.03185 2.03942 2.04076 2.05135 2.05326 2.05639 2.22508 2.23199 2.25071 2.26556 2.27377 2.28190 2.28666 2.29614 2.31943 2.32776 2.33913 2.35207 2.35463 2.37173 2.37972 2.39311 2.40829 2.41884 2.43295 2.45381 2.47527 2.48161 2.49071 2.55421 2.56134 2.58389 2.59048 2.59844 2.60059 2.63139 2.69372 2.69993 2.70346 2.70746 2.70924 2.72820 2.73687 2.73966 2.74445 2.76447 2.77115 2.77516 2.78436 2.79996 2.80945 2.81163 2.84416 2.85308 2.85916 2.86734 2.88939 2.91179 2.93747 3.07171 3.07691 3.08001 3.08659 3.08867 3.09464 3.09785 3.10291 3.10589 3.11046 3.11286 3.12123 3.12190 3.13025 3.13334 3.13828 3.14188 3.14376 3.14590 3.14882 3.15542 3.16198 3.16718 3.16925 3.17202 3.17855 3.18738 3.19551 3.21133 3.22493 3.29038 3.29125 3.30340 3.30820 3.31620 3.32109 3.33041 3.33895 3.34124 3.35102 3.35544 3.35723 3.37709 3.38525 3.40684 3.67842 3.69342 3.70202 3.70896 3.71420 3.71570 3.72708 3.72842 3.73807 3.74992 3.76131 3.76426 3.77032 3.78633 3.86782 3.90166 3.91041 3.91631 3.92366 3.92713 3.93400 3.93784 3.94862 3.95979 3.96252 3.96743 3.97488 3.98341 4.00210 4.01367 5.01207 5.01868 5.02507 5.03321 5.03474 5.03964 5.04349 5.04942 5.05336 5.05827 5.06863 5.08364 5.09500 5.13158 5.19899 5.36152 5.38005 5.38921 5.41044 5.41608 5.43883 5.44563 5.45535 5.46612 5.47660 5.49589 5.51412 5.52263 5.53842 5.54620 5.64825 5.65583 5.65986 5.66631 5.67684 5.67890 5.69166 5.72220 5.73159 5.73789 5.74921 5.75399 5.76696 5.78037 5.79348 49.88087 49.89132 49.89832 49.91891 49.92006 49.92298 49.93099 49.93415 49.93496 49.94309 49.95778 49.96095 49.96599 49.97287 49.98749 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 -0.884880 0.373914 0.382930 -0.783263 0.390891 -0.781447 0.337942 0.381984 0.436610 -0.857034 0.464669 -0.779030 0.388750 -0.779191 0.425574 0.351058 -0.760916 0.391243 0.383186 -0.768329 0.359226 0.406645 -0.767514 0.385526 0.384367 -0.747851 0.421580 0.338053 -0.724421 0.313831 0.405223 -0.725141 0.412970 0.308626 -0.792299 0.398276 0.395092 -0.753921 0.408859 0.340300 -0.875973 0.448655 0.444225 0.439428 0.461577 -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 0.020922 -0.010387 -0.006895 -0.018451 -0.007351 -0.002559 0.013513 -0.002458 0.002379 0.011783 -0.005367 -0.003545 0.001069 -0.004762 0.012110 0.00000 2.46593054e-01 1.20125336e-01 -1.68819759e+00 1.70686690e+02 -7.21641722e-01 1.68108072e+02 -7.10233870e-01 1.89307172e+00 1.66326575e+02 -7.7697 -5.3068 -0.0007 -0.0002 0.0009 7.6175 22.0611 24.3642 35.0478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9801 24.0138 34.9884 39.2048 43.0762 48.6708 51.6789 56.3574 60.3297 64.1302 65.5760 71.3369 74.1901 79.0764 87.8834 97.0325 131.4730 141.7633 152.6490 160.9059 170.8408 175.3794 187.3037 192.1123 194.4463 201.2583 204.2499 204.6287 207.9012 214.3017 221.2278 224.3787 229.7493 239.3207 242.1957 247.2563 251.3831 254.8392 272.6897 277.6747 281.1238 282.5837 287.3848 291.2192 293.2077 308.6793 398.9409 409.6853 417.5802 424.4307 470.7164 473.8360 482.6151 492.4205 535.5554 547.7759 551.8958 566.7121 574.1690 577.1521 590.7923 601.3893 609.3138 619.2416 643.1478 653.9550 667.1791 675.1716 682.3837 692.6306 722.3207 733.6670 744.3938 757.9970 761.3764 771.1122 772.7030 783.5035 789.1087 829.4706 871.7322 883.0794 911.1022 925.5471 1595.8705 1600.5377 1604.9047 1608.3107 1612.6838 1618.2605 1620.0447 1627.2302 1634.9479 1639.4366 1644.4693 1654.2349 1662.7626 1663.4440 1669.9020 3217.0806 3250.4540 3302.5122 3352.9013 3360.0244 3364.7058 3386.6670 3403.2382 3416.3700 3431.2651 3437.9231 3441.8670 3465.7914 3481.1154 3483.3377 3487.0452 3517.2995 3522.9587 3530.6643 3550.6553 3579.5839 3588.1222 3614.1556 3827.1266 3827.7027 3829.1502 3829.7759 3831.3048 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF294/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/ CONF294 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 1442.0915714350 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) -0.0478995942 PCM SMD-Coulomb. 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0.3438988 0.2223612 0.1971587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.67D-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= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22766910308 -1147.22766910 1 1.143311589915e+03 -5.596411684864e+03 1.863813535844e+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. PT230.600S Thu Jul 18 22:56:31 2024 -19.13172 -19.13116 -19.12928 -19.12894 -19.12880 -19.12370 -19.12334 -19.11925 -19.11661 -19.11579 -19.11373 -19.11314 -19.11239 -19.11162 -19.11138 -1.03050 -1.02543 -1.02500 -1.01872 -1.01593 -1.01300 -1.01181 -1.00937 -1.00506 -1.00215 -1.00030 -0.99763 -0.99232 -0.98709 -0.98684 -0.55119 -0.54403 -0.54083 -0.53846 -0.53494 -0.53448 -0.53282 -0.53160 -0.52931 -0.52690 -0.52455 -0.52228 -0.52158 -0.51863 -0.51411 -0.43990 -0.43520 -0.43083 -0.42610 -0.41878 -0.40988 -0.40606 -0.40227 -0.39888 -0.39291 -0.38702 -0.38424 -0.38255 -0.37629 -0.36411 -0.33308 -0.33136 -0.32936 -0.32858 -0.32494 -0.32443 -0.32398 -0.32061 -0.31979 -0.31915 -0.31696 -0.31377 -0.31296 -0.31202 -0.31113 -0.00160 0.02189 0.03240 0.04366 0.05871 0.06228 0.06535 0.07412 0.08064 0.09100 0.09699 0.10498 0.11002 0.11191 0.11435 0.11775 0.12294 0.13267 0.13424 0.13844 0.14347 0.15037 0.15123 0.15595 0.16326 0.16497 0.17112 0.17548 0.17875 0.18301 0.18448 0.19054 0.19280 0.19612 0.20515 0.20560 0.20906 0.21134 0.21698 0.22370 0.22413 0.22847 0.23263 0.23592 0.24175 0.24814 0.24986 0.25139 0.25762 0.26012 0.26091 0.26322 0.26458 0.27328 0.27417 0.27804 0.28021 0.28273 0.28488 0.28683 0.29072 0.29166 0.29523 0.29971 0.30170 0.30571 0.30699 0.31193 0.31769 0.32223 0.32775 0.33637 0.35391 0.37112 0.37475 0.39633 0.40426 0.41069 0.43382 0.44455 0.45185 0.46368 0.46488 0.47629 0.48419 0.48752 0.50611 0.51069 0.51943 0.52323 0.53243 0.53813 0.54581 0.54803 0.55394 0.55894 0.56605 0.56944 0.57952 0.58577 0.58843 0.58937 0.59205 0.59785 0.60864 0.61704 0.62372 0.63689 0.64772 0.65865 0.67072 0.67594 0.68235 0.68894 0.69960 0.70355 0.70888 0.72462 0.73803 0.75488 0.93897 0.94881 0.96166 0.96573 0.97370 0.98212 0.99093 0.99430 1.00327 1.00637 1.01542 1.02463 1.02678 1.03297 1.03461 1.04038 1.04392 1.04759 1.05159 1.05726 1.06908 1.07279 1.07506 1.08265 1.08898 1.09041 1.09164 1.10000 1.10731 1.11167 1.11277 1.11562 1.12106 1.12489 1.13392 1.13880 1.14369 1.14845 1.15174 1.15590 1.16738 1.17437 1.18240 1.19111 1.21146 1.23880 1.25117 1.26029 1.27074 1.28476 1.28769 1.29347 1.29668 1.30109 1.30452 1.31468 1.31837 1.32747 1.33312 1.33649 1.33931 1.34614 1.35573 1.36293 1.36743 1.37274 1.39252 1.39976 1.40482 1.41326 1.41757 1.42850 1.43615 1.44516 1.45104 1.45461 1.46366 1.47008 1.47369 1.49041 1.50837 1.51392 1.52273 1.53037 1.53969 1.54633 1.56580 1.57384 1.58134 1.58462 1.59164 1.59535 1.60964 1.61512 1.62314 1.62865 1.64131 1.64794 1.66930 1.67495 1.67749 1.68245 1.69185 1.69691 1.70648 1.72621 1.73338 1.74071 1.75093 1.76360 1.77797 1.79412 1.80002 1.81268 1.82095 1.82515 1.84326 1.85109 1.87065 1.89861 2.02827 2.03185 2.03942 2.04076 2.05135 2.05326 2.05639 2.22508 2.23199 2.25071 2.26556 2.27377 2.28190 2.28666 2.29614 2.31943 2.32776 2.33913 2.35207 2.35463 2.37173 2.37972 2.39311 2.40829 2.41884 2.43295 2.45381 2.47527 2.48161 2.49071 2.55421 2.56134 2.58389 2.59048 2.59844 2.60059 2.63139 2.69372 2.69993 2.70346 2.70746 2.70924 2.72820 2.73687 2.73966 2.74445 2.76447 2.77115 2.77516 2.78436 2.79996 2.80945 2.81163 2.84416 2.85308 2.85916 2.86734 2.88939 2.91179 2.93747 3.07171 3.07691 3.08001 3.08659 3.08867 3.09464 3.09785 3.10291 3.10589 3.11046 3.11286 3.12123 3.12190 3.13025 3.13334 3.13828 3.14188 3.14376 3.14590 3.14882 3.15542 3.16198 3.16718 3.16925 3.17202 3.17855 3.18738 3.19551 3.21133 3.22493 3.29038 3.29125 3.30340 3.30820 3.31620 3.32109 3.33041 3.33895 3.34124 3.35101 3.35544 3.35723 3.37709 3.38525 3.40684 3.67842 3.69342 3.70202 3.70896 3.71420 3.71570 3.72708 3.72842 3.73807 3.74992 3.76131 3.76426 3.77032 3.78633 3.86782 3.90166 3.91041 3.91631 3.92366 3.92713 3.93400 3.93784 3.94862 3.95979 3.96252 3.96743 3.97488 3.98341 4.00210 4.01367 5.01207 5.01868 5.02507 5.03321 5.03474 5.03964 5.04349 5.04942 5.05336 5.05827 5.06863 5.08364 5.09500 5.13158 5.19899 5.36152 5.38005 5.38921 5.41044 5.41608 5.43883 5.44563 5.45535 5.46612 5.47660 5.49589 5.51412 5.52263 5.53842 5.54620 5.64825 5.65583 5.65986 5.66631 5.67684 5.67890 5.69166 5.72220 5.73159 5.73789 5.74921 5.75399 5.76696 5.78037 5.79348 49.88087 49.89132 49.89832 49.91891 49.92006 49.92298 49.93099 49.93415 49.93496 49.94310 49.95778 49.96095 49.96599 49.97287 49.98749 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 -0.884880 0.373914 0.382930 -0.783263 0.390891 -0.781447 0.337942 0.381984 0.436610 -0.857034 0.464668 -0.779030 0.388750 -0.779191 0.425574 0.351058 -0.760916 0.391243 0.383186 -0.768329 0.359226 0.406645 -0.767514 0.385526 0.384367 -0.747850 0.421580 0.338053 -0.724421 0.313831 0.405223 -0.725141 0.412970 0.308626 -0.792298 0.398275 0.395092 -0.753922 0.408859 0.340301 -0.875973 0.448655 0.444225 0.439428 0.461577 -0.00000 0.6268 0.3053 -4.2910 4.3472 -92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299 6.5383 2.5221 -9.0604 -12.3578 12.1700 24.3299 209.6575 35.1065 -12.3255 -45.1260 22.5758 -41.0982 -57.1671 -17.2308 -45.9764 -61.6531 -3678.7714 -1859.4237 -1480.3660 -58.7557 422.3272 -155.8149 261.6054 39.9045 163.5024 -925.5926 -760.2513 -573.1108 83.4142 -27.9083 -45.5143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF294 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2276691 RMSD=1.658e-09 Dipole=-1.1381043,-1.178893,-0.4900787 Quadrupole=-7.539298,14.6538017,-7.1145037,-6.5147235,-17.1401596,-5.6940025 PG=C01 [X(H30O15)] 0 0.6922409571 -1.441398008 0.0784334518 0 -0.4826036332 -1.1698036945 -1.1863465021 0 -1.2281676654 2.1985036893 -1.7134765625 0 1.2634031624 -0.1463278862 3.6327420992 0 0.4373867574 0.362034539 3.7931485861 0 -0.3190329995 2.7499396586 1.5711588987 0 -0.0386881204 3.6680476187 1.6720367723 0 1.5931572507 0.2206702997 2.7898106251 0 -1.0540693296 2.7601459694 0.9138320354 0 -1.1284752794 -0.9587179656 -1.8987277816 0 -0.7181913985 -1.2960998813 -2.7244272857 0 -0.6812062145 1.752104077 -2.3880493531 0 -0.8598157948 0.7977443569 -2.2353776914 0 -2.3256666246 2.5696957923 -0.2535803836 0 -2.7074443625 1.6579940601 -0.1803438693 0 -3.071379565 3.1819342759 -0.2476203018 0 -3.1504652581 -0.0069798719 -0.1570561709 0 -2.8811103625 -0.3684553864 0.7136868106 0 -2.5413159341 -0.4055443631 -0.805999908 0 -0.0824054964 -2.2840791551 2.5864498186 0 0.0563147497 -3.1269158177 3.0353270201 0 0.4682726832 -1.6132443237 3.0596515614 0 -1.166679327 1.2353894994 3.7587985782 0 -1.6939141884 0.5349018317 3.3247651189 0 -0.9151464919 1.8381919581 3.0288842492 0 -2.4398456549 -0.8868180382 2.3923908499 0 -1.6716829035 -1.4966474058 2.4683989756 0 -3.1702111591 -1.3271067877 2.844914198 0 0.3174552503 -1.7381861078 -4.1412642044 0 0.0239327815 -1.2574268694 -4.9248744066 0 1.1473959517 -1.292243453 -3.8620488086 0 2.7887164399 -2.6069027193 -1.2723965299 0 2.7884040013 -1.925500651 -1.9814806167 0 2.4974193672 -3.4195375633 -1.7041074113 0 2.0028911905 1.6777015733 -1.7549798551 0 1.0455503069 1.7737007331 -1.9660846777 0 2.017308492 1.4591416159 -0.8011318709 0 2.6110238459 -0.5777649493 -3.123902436 0 2.4255983322 0.2640901954 -2.6318972546 0 3.3568747444 -0.3916673524 -3.7073400948 0 1.7315430186 0.9412702614 0.9826567254 0 0.9938838252 1.5652900381 1.1498987616 0 0.4356322958 -1.9060717199 0.9015016633 0 1.3146659665 0.1099997963 0.6591608426 0 1.4402260426 -1.9409371474 -0.3199754357 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:.6922,-1.4414,.0784;-.4826,-1.1698,-1.1863;-1.2282,2.1985,-1.7135;1.2634,-.1463,3.6327;.4374,.362,3.7931;-.319,2.7499,1.5712;-.0387,3.668,1.672;1.5932,.2207,2.7898;-1.0541,2.7601,.9138;-1.1285,-.9587,-1.8987;-.7182,-1.2961,-2.7244;-.6812,1.7521,-2.388;-.8598,.7977,-2.2354;-2.3257,2.5697,-.2536;-2.7074,1.658,-.1803;-3.0714,3.1819,-.2476;-3.1505,-.007,-.1571;-2.8811,-.3685,.7137;-2.5413,-.4055,-.806;-.0824,-2.2841,2.5865;.0563,-3.1269,3.0353;.4683,-1.6132,3.0597;-1.1667,1.2354,3.7588;-1.6939,.5349,3.3248;-.9151,1.8382,3.0289;-2.4398,-.8868,2.3924;-1.6717,-1.4966,2.4684;-3.1702,-1.3271,2.8449;.3175,-1.7382,-4.1413;.0239,-1.2574,-4.9249;1.1474,-1.2922,-3.862;2.7887,-2.6069,-1.2724;2.7884,-1.9255,-1.9815;2.4974,-3.4195,-1.7041;2.0029,1.6777,-1.755;1.0455,1.7737,-1.9661;2.0173,1.4591,-.8011;2.611,-.5778,-3.1239;2.4256,.2641,-2.6319;3.3569,-.3917,-3.7073;1.7315,.9413,.9827;.9939,1.5653,1.1499;.4356,-1.9061,.9015;1.3147,.11,.6592;1.4402,-1.9409,-.32; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF294/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/ CONF294 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 1442.0915714350 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) -0.0478995942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.747482 0.000000 4.488630 3.489875 0.000000 3.825773 5.226821 6.347300 0.000000 4.137201 5.290395 6.039007 0.983090 0.000000 4.562698 4.795308 3.452454 3.891349 3.348358 0.000000 5.401876 5.636685 3.877644 4.482105 3.956701 0.965242 0.000000 3.305403 4.695959 5.670211 0.976708 1.537035 3.396879 3.974512 0.000000 4.626063 4.492419 2.692304 4.605512 4.033094 0.986134 1.558897 4.120199 0.000000 2.730779 0.984477 3.164223 6.080972 6.049278 5.142903 5.945162 5.548030 4.663258 0.000000 3.141092 1.561136 3.673466 6.757388 6.823750 5.914543 6.665837 6.168447 5.459201 0.981804 0.000000 4.262435 3.165609 0.976467 6.605716 6.433564 4.099046 4.535192 5.859032 3.472405 2.790706 3.066931 0.000000 3.574404 2.261416 1.539542 6.311431 6.181885 4.311987 4.917396 5.621620 3.715680 1.808500 2.154857 0.982859 0.000000 5.030594 4.272094 1.863755 5.946571 5.374407 2.718224 3.185067 5.489748 1.736687 4.073019 4.861423 2.815788 3.035795 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6.068122 6.931025 3.691679 6.355406 5.518125 6.093153 7.332243 6.634951 6.995865 6.393299 7.769286 5.496249 4.650547 5.376741 0.964939 0.000000 2.994554 4.373706 6.339565 1.764230 2.107296 4.676840 5.484025 2.168276 5.103784 5.250099 5.913023 6.505714 5.967748 6.023337 5.593188 6.816225 5.101231 4.274508 5.045733 0.988527 1.568918 0.000000 4.915879 5.541423 5.556723 2.798273 1.826734 2.792514 3.397759 3.096012 3.229767 6.068210 6.974367 6.187602 6.017960 4.384382 4.250811 4.844410 4.562106 3.845035 5.041793 3.864804 4.587901 3.358063 0.000000 4.487557 4.972265 5.326197 3.050352 2.188997 3.141946 3.909973 3.345109 3.342710 5.462188 6.395102 5.928188 5.628498 4.164619 3.817639 4.654689 3.812907 3.007195 4.320388 3.329974 4.068905 3.059390 0.978287 0.000000 4.695164 5.196470 4.766319 3.008163 2.143009 1.819780 2.440817 2.994181 2.311438 5.670059 6.554630 5.422666 5.366381 3.646812 3.680210 4.146139 4.307148 3.754257 4.731291 4.228750 5.059256 3.718495 0.979497 1.546800 0.000000 3.933437 4.088794 5.276886 3.975028 3.435145 4.289321 5.199160 4.201141 4.172153 4.487601 5.414188 5.736666 5.172087 4.354502 3.628587 4.891139 2.789046 1.811481 3.235989 2.747275 3.415000 3.070844 2.826975 1.856616 3.186771 0.000000 3.362012 3.857188 5.598118 3.434208 3.107706 4.546230 5.474937 3.702927 4.573665 4.433536 5.283447 5.926257 5.296119 4.936802 4.247400 5.587937 3.361387 2.411337 3.559277 1.777579 2.442367 2.223192 3.063362 2.204779 3.465205 0.983739 0.000000 4.752369 4.847581 6.081150 4.655303 4.094766 5.135560 6.011127 5.008825 4.991269 5.177503 6.085304 6.562057 5.971791 5.049653 4.275180 5.468545 3.279474 2.354723 3.817586 3.243015 3.699465 3.656029 3.378715 2.424208 3.890794 0.965435 1.554379 0.000000 4.246692 3.113630 4.876539 7.991496 8.208545 7.292473 7.946614 7.314666 6.904351 2.779794 1.809815 4.031527 3.383683 6.376365 6.030999 7.131076 5.558548 5.973067 4.590479 6.761658 7.314385 7.203579 8.570636 8.059412 8.106838 7.142561 6.906711 7.819175 0.000000 5.051096 3.773705 4.881013 8.718006 8.876797 7.640357 8.233071 8.010219 7.168924 3.251897 2.322544 3.998747 3.498304 6.479851 6.202473 7.153013 5.862807 6.404914 4.926594 7.581907 8.176848 8.004792 9.112512 8.615103 8.586443 7.729808 7.588994 8.401013 0.965054 0.000000 3.969485 3.135486 4.737613 7.582775 7.864019 6.928882 7.525781 6.836289 6.639077 3.024146 2.185089 3.845063 3.323102 6.324380 6.092507 7.133052 5.818117 6.166004 4.871577 6.639223 7.220130 6.962341 8.355907 7.941146 7.844658 7.221543 6.932788 7.976610 0.982664 1.546926 0.000000 2.752881 3.574100 6.278681 5.695735 6.324799 6.814666 7.485914 5.091764 6.953547 4.295718 4.015595 5.682076 5.082395 7.347930 7.041996 8.300694 6.578561 6.411093 5.785564 4.820607 5.127662 5.013827 7.464669 7.148343 7.209611 6.612656 5.926329 7.355198 3.884868 4.775532 3.335950 0.000000 2.978506 3.450045 5.762993 6.083632 6.641268 6.643580 7.254545 5.366552 6.715856 4.035277 3.639276 5.072304 4.559609 7.024681 6.803666 7.964247 6.502262 6.467744 5.665504 5.407043 5.837471 5.558195 7.654065 7.368921 7.279109 6.895231 6.314881 7.691375 3.287148 4.092944 2.574968 0.983417 0.000000 3.217011 3.769604 6.741103 6.381117 6.983111 7.531416 8.250094 5.853555 7.593100 4.386413 3.986250 6.108790 5.416525 7.825414 7.429252 8.758556 6.777722 6.639534 5.939664 5.133580 5.339181 5.483934 8.058369 7.648165 7.854332 6.897286 6.203929 7.562665 3.676808 4.600674 3.317326 0.965196 1.547176 0.000000 3.848115 3.822213 3.273026 5.735981 5.912995 4.195739 4.458023 4.790192 4.199911 4.095953 4.145795 2.758748 3.033183 4.667576 4.966601 5.503006 5.652309 5.842478 5.088251 6.236360 7.058367 6.030427 6.375231 6.385622 5.605895 6.596617 6.435520 7.546449 4.494812 4.751788 3.740613 4.382721 3.694780 5.121425 0.000000 3.826453 3.406973 2.326814 5.922907 5.960825 3.915000 4.242647 5.032923 3.698026 3.492426 3.620710 1.777698 2.157644 3.864115 4.157791 4.678178 4.904075 5.214276 4.354367 6.201889 7.071686 6.087912 6.161009 6.085424 5.366396 6.182447 6.143548 7.108682 4.194625 4.357278 3.606254 4.765450 4.089238 5.398729 0.985029 0.000000 3.307955 3.648192 3.451397 4.775473 4.980684 3.571052 3.901660 3.822118 3.750610 4.116639 4.332826 3.144219 3.282126 4.516035 4.769508 5.400846 5.410197 5.443280 4.925255 5.467743 6.292522 5.171529 5.566041 5.625871 4.838594 5.963920 5.747624 6.925835 4.926346 5.325274 4.206671 4.165318 3.666554 4.984715 0.978674 1.549315 0.000000 3.831781 3.697995 4.943315 6.903221 7.311191 6.457744 6.931734 6.053557 6.393579 3.953484 3.429178 4.099823 3.837738 6.520443 6.476825 7.395813 6.505592 6.703316 5.652339 6.540198 7.138684 6.625703 8.057924 7.832996 7.491829 7.485739 7.103503 8.343318 2.764427 3.224668 1.788168 2.752644 1.775664 3.178741 2.707564 3.052972 3.145910 0.000000 3.641306 3.550114 4.235028 6.384735 6.726351 5.601618 6.015271 5.485413 5.559728 3.829391 3.510864 3.453387 3.352008 5.791954 5.856723 6.664485 6.106620 6.305093 5.334093 6.325693 7.016399 6.304700 7.395193 7.247451 6.758907 7.088061 6.775023 7.990022 3.275907 3.652500 2.359926 3.197295 2.312786 3.799351 1.716381 2.150991 2.224084 0.992558 0.000000 4.747029 4.658594 5.630905 7.636728 8.083861 7.158529 7.546445 6.760076 7.123594 4.869393 4.288389 4.758401 4.621888 7.279382 7.308678 8.127899 7.422801 7.645814 6.573174 7.417659 7.989921 7.458448 8.879926 8.707440 8.282461 8.429345 8.040344 9.295694 3.352532 3.652456 2.390977 3.340512 2.377897 3.730898 3.150757 3.614279 3.696752 0.965052 1.566484 0.000000 2.752249 3.750154 4.196386 2.902581 3.147891 2.796870 3.323293 1.950441 3.327564 4.482414 4.974887 4.223798 4.134185 4.543237 4.644445 5.440792 5.102169 4.802530 4.823953 4.033044 4.854893 3.526373 4.024073 4.169456 3.463594 4.767572 4.442164 5.713207 5.952621 6.530630 5.366655 4.335022 4.256929 5.178988 2.847914 3.139841 1.879296 4.465958 3.742364 5.139503 0.000000 3.206119 3.888289 3.679319 3.027670 2.957073 1.817857 2.400088 2.203734 2.382755 4.491008 5.111669 3.918916 3.935153 3.741390 3.934205 4.592708 4.621233 4.352612 4.495260 4.247319 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5.118314 4.344636 4.819456 5.354970 6.133189 3.790344 5.462964 3.171031 3.294840 4.734549 4.057011 5.876408 5.493175 6.826685 4.984093 4.713290 4.294919 3.299009 3.818352 3.531849 5.789767 5.407102 5.571755 4.850057 4.201952 5.625784 3.987978 4.866022 3.612871 1.780180 2.139725 2.284675 3.933240 4.082154 3.482107 3.330317 3.343365 4.189036 3.176293 3.827973 1.581907 2.276140 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:.5208,-1.4229,-.5487;1.1242,.0205,-1.3274;.5575,2.9428,.4942;-2.7079,-2.4505,1.2278;-3.2896,-1.6799,1.0423;-2.1333,1.3321,1.9381;-2.3146,1.7286,2.7992;-1.9067,-2.0411,1.6078;-1.8401,2.0708,1.3543;1.4575,.8625,-1.7136;2.4303,.7469,-1.7784;1.4736,2.6061,.4653;1.4771,2.0136,-.3189;-1.26,3.2233,.1919;-1.2755,2.8171,-.7121;-1.6951,4.0812,.1159;-1.1047,1.9688,-2.2021;-1.695,1.1869,-2.162;-.1974,1.615,-2.1508;-1.8363,-2.6006,-1.3594;-1.9961,-3.4403,-1.8073;-2.1883,-2.6944,-.4405;-4.0856,-.1092,.5563;-3.7528,-.0665,-.3626;-3.4681,.4555,1.0654;-2.9033,-.1543,-2.0111;-2.533,-1.0598,-1.9074;-3.4986,-.1996,-2.7698;4.2006,.4381,-1.5637;4.6774,1.2762,-1.524;4.1816,.1092,-.6379;2.8111,-2.8862,-.111;3.2931,-2.1252,.2834;3.2598,-3.0624,-.9472;1.9869,.6507,2.3424;1.7754,1.3879,1.7244;1.1902,.0827,2.3197;3.9448,-.6253,.9752;3.2474,-.1661,1.5117;4.719,-.7017,1.5462;-.3993,-.8619,1.9838;-.9776,-.0711,1.9426;-.2123,-1.9331,-.9506;-.0926,-1.0211,1.0618;1.2819,-2.0369,-.4415; 0.3438988 0.2223612 0.1971587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.67D-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= 519 519 519 519 519 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22766910308 -1147.22766910 1 1.143311589915e+03 -5.596411684864e+03 1.863813535844e+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. PT16490.300S Thu Jul 18 23:14:58 2024 -19.13172 -19.13116 -19.12928 -19.12894 -19.12880 -19.12370 -19.12334 -19.11925 -19.11661 -19.11579 -19.11373 -19.11314 -19.11239 -19.11162 -19.11138 -1.03050 -1.02543 -1.02500 -1.01872 -1.01593 -1.01300 -1.01181 -1.00937 -1.00506 -1.00215 -1.00030 -0.99763 -0.99232 -0.98709 -0.98684 -0.55119 -0.54403 -0.54083 -0.53846 -0.53494 -0.53448 -0.53282 -0.53160 -0.52931 -0.52690 -0.52455 -0.52228 -0.52158 -0.51863 -0.51411 -0.43990 -0.43520 -0.43083 -0.42610 -0.41878 -0.40988 -0.40606 -0.40227 -0.39888 -0.39291 -0.38702 -0.38424 -0.38255 -0.37629 -0.36411 -0.33308 -0.33136 -0.32936 -0.32858 -0.32494 -0.32443 -0.32398 -0.32061 -0.31979 -0.31915 -0.31696 -0.31377 -0.31296 -0.31202 -0.31113 -0.00160 0.02189 0.03240 0.04366 0.05871 0.06228 0.06535 0.07412 0.08064 0.09100 0.09699 0.10498 0.11002 0.11191 0.11435 0.11775 0.12294 0.13267 0.13424 0.13844 0.14347 0.15037 0.15123 0.15595 0.16326 0.16497 0.17112 0.17548 0.17875 0.18301 0.18448 0.19054 0.19280 0.19612 0.20515 0.20560 0.20906 0.21134 0.21698 0.22370 0.22413 0.22847 0.23263 0.23592 0.24175 0.24814 0.24986 0.25139 0.25762 0.26012 0.26091 0.26322 0.26458 0.27328 0.27417 0.27804 0.28021 0.28273 0.28488 0.28683 0.29072 0.29166 0.29523 0.29971 0.30170 0.30571 0.30699 0.31193 0.31769 0.32223 0.32775 0.33637 0.35391 0.37112 0.37475 0.39633 0.40426 0.41069 0.43382 0.44455 0.45185 0.46368 0.46488 0.47629 0.48419 0.48752 0.50611 0.51069 0.51943 0.52323 0.53243 0.53813 0.54581 0.54803 0.55394 0.55894 0.56605 0.56944 0.57952 0.58577 0.58843 0.58937 0.59205 0.59785 0.60864 0.61704 0.62372 0.63689 0.64772 0.65865 0.67072 0.67594 0.68235 0.68894 0.69960 0.70355 0.70888 0.72462 0.73803 0.75488 0.93897 0.94881 0.96166 0.96573 0.97370 0.98212 0.99093 0.99430 1.00327 1.00637 1.01542 1.02463 1.02678 1.03297 1.03461 1.04038 1.04392 1.04759 1.05159 1.05726 1.06908 1.07279 1.07506 1.08265 1.08898 1.09041 1.09164 1.10000 1.10731 1.11167 1.11277 1.11562 1.12106 1.12489 1.13392 1.13880 1.14369 1.14845 1.15174 1.15590 1.16738 1.17437 1.18240 1.19111 1.21146 1.23880 1.25117 1.26029 1.27074 1.28476 1.28769 1.29347 1.29668 1.30109 1.30452 1.31468 1.31837 1.32747 1.33312 1.33649 1.33931 1.34614 1.35573 1.36293 1.36743 1.37274 1.39252 1.39976 1.40482 1.41326 1.41757 1.42850 1.43615 1.44516 1.45104 1.45461 1.46366 1.47008 1.47369 1.49041 1.50837 1.51392 1.52273 1.53037 1.53969 1.54633 1.56580 1.57384 1.58134 1.58462 1.59164 1.59535 1.60964 1.61512 1.62314 1.62865 1.64131 1.64794 1.66930 1.67495 1.67749 1.68245 1.69185 1.69691 1.70648 1.72621 1.73338 1.74071 1.75093 1.76360 1.77797 1.79412 1.80002 1.81268 1.82095 1.82515 1.84326 1.85109 1.87065 1.89861 2.02827 2.03185 2.03942 2.04076 2.05135 2.05326 2.05639 2.22508 2.23199 2.25071 2.26556 2.27377 2.28190 2.28666 2.29614 2.31943 2.32776 2.33913 2.35207 2.35463 2.37173 2.37972 2.39311 2.40829 2.41884 2.43295 2.45381 2.47527 2.48161 2.49071 2.55421 2.56134 2.58389 2.59048 2.59844 2.60059 2.63139 2.69372 2.69993 2.70346 2.70746 2.70924 2.72820 2.73687 2.73966 2.74445 2.76447 2.77115 2.77516 2.78436 2.79996 2.80945 2.81163 2.84416 2.85308 2.85916 2.86734 2.88939 2.91179 2.93747 3.07171 3.07691 3.08001 3.08659 3.08867 3.09464 3.09785 3.10291 3.10589 3.11046 3.11286 3.12123 3.12190 3.13025 3.13334 3.13828 3.14188 3.14376 3.14590 3.14882 3.15542 3.16198 3.16718 3.16925 3.17202 3.17855 3.18738 3.19551 3.21133 3.22493 3.29038 3.29125 3.30340 3.30820 3.31620 3.32109 3.33041 3.33895 3.34124 3.35101 3.35544 3.35723 3.37709 3.38525 3.40684 3.67842 3.69342 3.70202 3.70896 3.71420 3.71570 3.72708 3.72842 3.73807 3.74992 3.76131 3.76426 3.77032 3.78633 3.86782 3.90166 3.91041 3.91631 3.92366 3.92713 3.93400 3.93784 3.94862 3.95979 3.96252 3.96743 3.97488 3.98341 4.00210 4.01367 5.01207 5.01868 5.02507 5.03321 5.03474 5.03964 5.04349 5.04942 5.05336 5.05827 5.06863 5.08364 5.09500 5.13158 5.19899 5.36152 5.38005 5.38921 5.41044 5.41608 5.43883 5.44563 5.45535 5.46612 5.47660 5.49589 5.51412 5.52263 5.53842 5.54620 5.64825 5.65583 5.65986 5.66631 5.67684 5.67890 5.69166 5.72220 5.73159 5.73789 5.74921 5.75399 5.76696 5.78037 5.79348 49.88087 49.89132 49.89832 49.91891 49.92006 49.92298 49.93099 49.93415 49.93496 49.94310 49.95778 49.96095 49.96599 49.97287 49.98749 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 -0.884880 0.373914 0.382930 -0.783263 0.390891 -0.781447 0.337942 0.381984 0.436610 -0.857034 0.464668 -0.779030 0.388750 -0.779191 0.425574 0.351058 -0.760916 0.391243 0.383186 -0.768329 0.359226 0.406645 -0.767514 0.385526 0.384367 -0.747850 0.421580 0.338053 -0.724421 0.313831 0.405223 -0.725141 0.412970 0.308626 -0.792298 0.398275 0.395092 -0.753922 0.408859 0.340301 -0.875973 0.448655 0.444225 0.439428 0.461577 -0.00000 0.6268 0.3053 -4.2910 4.3472 -92.2651 -96.2813 -107.8638 -12.3578 12.1700 24.3299 6.5383 2.5221 -9.0604 -12.3578 12.1700 24.3299 209.6575 35.1065 -12.3255 -45.1260 22.5758 -41.0982 -57.1671 -17.2308 -45.9764 -61.6531 -3678.7714 -1859.4237 -1480.3660 -58.7557 422.3272 -155.8149 261.6054 39.9045 163.5024 -925.5926 -760.2513 -573.1108 83.4142 -27.9083 -45.5143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF294water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2276691 RMSD=1.658e-09 Dipole=-1.1381043,-1.178893,-0.4900787 Quadrupole=-7.539298,14.6538017,-7.1145037,-6.5147235,-17.1401596,-5.6940025 PG=C01 [X(H30O15)] 0 0.6922409571 -1.441398008 0.0784334518 0 -0.4826036332 -1.1698036945 -1.1863465021 0 -1.2281676654 2.1985036893 -1.7134765625 0 1.2634031624 -0.1463278862 3.6327420992 0 0.4373867574 0.362034539 3.7931485861 0 -0.3190329995 2.7499396586 1.5711588987 0 -0.0386881204 3.6680476187 1.6720367723 0 1.5931572507 0.2206702997 2.7898106251 0 -1.0540693296 2.7601459694 0.9138320354 0 -1.1284752794 -0.9587179656 -1.8987277816 0 -0.7181913985 -1.2960998813 -2.7244272857 0 -0.6812062145 1.752104077 -2.3880493531 0 -0.8598157948 0.7977443569 -2.2353776914 0 -2.3256666246 2.5696957923 -0.2535803836 0 -2.7074443625 1.6579940601 -0.1803438693 0 -3.071379565 3.1819342759 -0.2476203018 0 -3.1504652581 -0.0069798719 -0.1570561709 0 -2.8811103625 -0.3684553864 0.7136868106 0 -2.5413159341 -0.4055443631 -0.805999908 0 -0.0824054964 -2.2840791551 2.5864498186 0 0.0563147497 -3.1269158177 3.0353270201 0 0.4682726832 -1.6132443237 3.0596515614 0 -1.166679327 1.2353894994 3.7587985782 0 -1.6939141884 0.5349018317 3.3247651189 0 -0.9151464919 1.8381919581 3.0288842492 0 -2.4398456549 -0.8868180382 2.3923908499 0 -1.6716829035 -1.4966474058 2.4683989756 0 -3.1702111591 -1.3271067877 2.844914198 0 0.3174552503 -1.7381861078 -4.1412642044 0 0.0239327815 -1.2574268694 -4.9248744066 0 1.1473959517 -1.292243453 -3.8620488086 0 2.7887164399 -2.6069027193 -1.2723965299 0 2.7884040013 -1.925500651 -1.9814806167 0 2.4974193672 -3.4195375633 -1.7041074113 0 2.0028911905 1.6777015733 -1.7549798551 0 1.0455503069 1.7737007331 -1.9660846777 0 2.017308492 1.4591416159 -0.8011318709 0 2.6110238459 -0.5777649493 -3.123902436 0 2.4255983322 0.2640901954 -2.6318972546 0 3.3568747444 -0.3916673524 -3.7073400948 0 1.7315430186 0.9412702614 0.9826567254 0 0.9938838252 1.5652900381 1.1498987616 0 0.4356322958 -1.9060717199 0.9015016633 0 1.3146659665 0.1099997963 0.6591608426 0 1.4402260426 -1.9409371474 -0.3199754357 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:.6922,-1.4414,.0784;-.4826,-1.1698,-1.1863;-1.2282,2.1985,-1.7135;1.2634,-.1463,3.6327;.4374,.362,3.7931;-.319,2.7499,1.5712;-.0387,3.668,1.672;1.5932,.2207,2.7898;-1.0541,2.7601,.9138;-1.1285,-.9587,-1.8987;-.7182,-1.2961,-2.7244;-.6812,1.7521,-2.388;-.8598,.7977,-2.2354;-2.3257,2.5697,-.2536;-2.7074,1.658,-.1803;-3.0714,3.1819,-.2476;-3.1505,-.007,-.1571;-2.8811,-.3685,.7137;-2.5413,-.4055,-.806;-.0824,-2.2841,2.5865;.0563,-3.1269,3.0353;.4683,-1.6132,3.0597;-1.1667,1.2354,3.7588;-1.6939,.5349,3.3248;-.9151,1.8382,3.0289;-2.4398,-.8868,2.3924;-1.6717,-1.4966,2.4684;-3.1702,-1.3271,2.8449;.3175,-1.7382,-4.1413;.0239,-1.2574,-4.9249;1.1474,-1.2922,-3.862;2.7887,-2.6069,-1.2724;2.7884,-1.9255,-1.9815;2.4974,-3.4195,-1.7041;2.0029,1.6777,-1.755;1.0455,1.7737,-1.9661;2.0173,1.4591,-.8011;2.611,-.5778,-3.1239;2.4256,.2641,-2.6319;3.3569,-.3917,-3.7073;1.7315,.9413,.9827;.9939,1.5653,1.1499;.4356,-1.9061,.9015;1.3147,.11,.6592;1.4402,-1.9409,-.32; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF294/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/ CONF294 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 1442.0915714350 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) -0.0478995942 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.747482 0.000000 4.488630 3.489875 0.000000 3.825773 5.226821 6.347300 0.000000 4.137201 5.290395 6.039007 0.983090 0.000000 4.562698 4.795308 3.452454 3.891349 3.348358 0.000000 5.401876 5.636685 3.877644 4.482105 3.956701 0.965242 0.000000 3.305403 4.695959 5.670211 0.976708 1.537035 3.396879 3.974512 0.000000 4.626063 4.492419 2.692304 4.605512 4.033094 0.986134 1.558897 4.120199 0.000000 2.730779 0.984477 3.164223 6.080972 6.049278 5.142903 5.945162 5.548030 4.663258 0.000000 3.141092 1.561136 3.673466 6.757388 6.823750 5.914543 6.665837 6.168447 5.459201 0.981804 0.000000 4.262435 3.165609 0.976467 6.605716 6.433564 4.099046 4.535192 5.859032 3.472405 2.790706 3.066931 0.000000 3.574404 2.261416 1.539542 6.311431 6.181885 4.311987 4.917396 5.621620 3.715680 1.808500 2.154857 0.982859 0.000000 5.030594 4.272094 1.863755 5.946571 5.374407 2.718224 3.185067 5.489748 1.736687 4.073019 4.861423 2.815788 3.035795 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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:.5208,-1.4229,-.5487;1.1242,.0205,-1.3274;.5575,2.9428,.4942;-2.7079,-2.4505,1.2278;-3.2896,-1.6799,1.0423;-2.1333,1.3321,1.9381;-2.3146,1.7286,2.7992;-1.9067,-2.0411,1.6078;-1.8401,2.0708,1.3543;1.4575,.8625,-1.7136;2.4303,.7469,-1.7784;1.4736,2.6061,.4653;1.4771,2.0136,-.3189;-1.26,3.2233,.1919;-1.2755,2.8171,-.7121;-1.6951,4.0812,.1159;-1.1047,1.9688,-2.2021;-1.695,1.1869,-2.162;-.1974,1.615,-2.1508;-1.8363,-2.6006,-1.3594;-1.9961,-3.4403,-1.8073;-2.1883,-2.6944,-.4405;-4.0856,-.1092,.5563;-3.7528,-.0665,-.3626;-3.4681,.4555,1.0654;-2.9033,-.1543,-2.0111;-2.533,-1.0598,-1.9074;-3.4986,-.1996,-2.7698;4.2006,.4381,-1.5637;4.6774,1.2762,-1.524;4.1816,.1092,-.6379;2.8111,-2.8862,-.111;3.2931,-2.1252,.2834;3.2598,-3.0624,-.9472;1.9869,.6507,2.3424;1.7754,1.3879,1.7244;1.1902,.0827,2.3197;3.9448,-.6253,.9752;3.2474,-.1661,1.5117;4.719,-.7017,1.5462;-.3993,-.8619,1.9838;-.9776,-.0711,1.9426;-.2123,-1.9331,-.9506;-.0926,-1.0211,1.0618;1.2819,-2.0369,-.4415; 0.3438988 0.2223612 0.1971587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.83D-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= 921 918 918 918 921 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23943762997 -1147.26762007110 -0.028182441131 -1147.26773359070 -0.000113519594 -1147.26775439400 -0.000020803306 -1147.26776530130 -0.000010907298 -1147.26776538489 -0.000000083588 -1147.26776541356 -0.000000028668 -1147.26776541393 -0.000000000372 -1147.26776541 8 1.143209705942e+03 -5.596746480344e+03 1.864210118986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.90426 4.91431 4.92806 4.94050 4.95850 5.01576 5.02840 5.03671 5.04350 5.04528 5.04922 5.06826 5.07122 5.08206 5.10247 5.15173 5.15796 5.16000 5.17110 5.17916 5.18805 5.20208 5.20680 5.21058 5.21761 5.23058 5.23436 5.24019 5.24670 5.25685 5.26936 5.27593 5.28022 5.28620 5.29236 5.29329 5.30605 5.30895 5.31585 5.31874 5.32239 5.33300 5.33799 5.34306 5.34978 5.36013 5.36132 5.36223 5.37066 5.37590 5.37694 5.38282 5.38625 5.39372 5.40166 5.40590 5.40962 5.42301 5.42918 5.43802 5.44360 5.44651 5.45112 5.45621 5.46205 5.46558 5.47001 5.47807 5.48295 5.48711 5.49244 5.50358 5.51822 5.52220 5.54289 5.54966 5.55533 5.56131 5.57248 5.57623 5.58333 5.58448 5.58892 5.59069 5.59269 5.59686 5.59857 5.60470 5.60856 5.61397 5.62387 5.62530 5.63161 5.63816 5.64820 5.65645 5.65995 5.67121 5.68083 5.69547 5.70720 5.71830 5.72284 5.72915 5.73346 5.74661 5.75961 5.76256 5.77641 5.77794 5.79826 5.81709 5.82922 5.84184 5.86386 5.88577 5.89551 5.91176 5.92255 5.92852 5.93879 5.95604 5.96487 5.98911 5.99372 6.03830 6.94192 6.94652 6.95363 6.96101 6.96946 6.98062 6.98529 6.98885 6.99320 6.99689 7.00007 7.00773 7.00886 7.01888 7.02447 7.03126 7.04456 7.04838 7.06163 7.06685 7.07779 7.08583 7.08906 7.10641 7.11436 7.12932 7.14112 7.16037 7.16889 7.21231 14.36926 14.37272 14.37595 14.37805 14.38192 14.38432 14.38680 14.39043 14.39096 14.39475 14.39567 14.39919 14.40109 14.40529 14.40705 14.40891 14.41063 14.41275 14.41410 14.42090 14.42438 14.43155 14.43729 14.43867 14.44007 14.44871 14.45338 14.45573 14.45790 14.46145 14.46376 14.46567 14.47437 14.47823 14.48065 14.48846 14.49718 14.49866 14.50208 14.50324 14.50868 14.51526 14.53218 14.54323 14.56048 14.66549 14.67000 14.67306 14.67710 14.68061 14.68246 14.68358 14.69186 14.69950 14.70323 14.70459 14.71550 14.72266 14.74419 14.83815 15.05079 15.05220 15.05596 15.06080 15.06637 15.06787 15.07129 15.07142 15.07403 15.07613 15.07842 15.08517 15.08922 15.09172 15.13377 50.00965 50.01264 50.02184 50.02892 50.04348 50.04473 50.05100 50.05810 50.06294 50.07543 50.08604 50.10414 50.11914 50.12385 50.15336 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 -0.961626 0.456675 0.405991 -0.826576 0.421580 -0.807524 0.302362 0.389161 0.496564 -0.910549 0.459104 -0.898928 0.483284 -0.802683 0.501246 0.313434 -0.848763 0.451191 0.391856 -0.765212 0.316805 0.459317 -0.868947 0.431127 0.442319 -0.767299 0.462695 0.300642 -0.775072 0.288989 0.476872 -0.795604 0.488068 0.288422 -0.877016 0.454398 0.421039 -0.775830 0.480393 0.300715 -1.068250 0.520331 0.454270 0.590107 0.500925 -0.00000 0.5425 0.2186 -4.1346 4.1758 -91.3812 -94.9147 -106.3669 -11.9642 11.8976 23.5284 6.1731 2.6396 -8.8126 -11.9642 11.8976 23.5284 201.1213 33.4767 -11.4129 -44.5419 21.3803 -39.7511 -55.3041 -16.6299 -44.4102 -59.7229 -3649.8580 -1837.4800 -1464.9311 -52.5802 409.4187 -150.7201 254.6851 39.5054 158.0525 -918.9923 -749.9713 -566.0675 79.7550 -27.1471 -44.6416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF294 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2677654 RMSD=6.352e-09 Dipole=-1.0881051,-1.1503976,-0.4377522 Quadrupole=-7.2142195,14.1853236,-6.971104,-6.3607503,-16.5577705,-5.6332851 PG=C01 [X(H30O15)] 0 0.6922409571 -1.441398008 0.0784334518 0 -0.4826036332 -1.1698036945 -1.1863465021 0 -1.2281676654 2.1985036893 -1.7134765625 0 1.2634031624 -0.1463278862 3.6327420992 0 0.4373867574 0.362034539 3.7931485861 0 -0.3190329995 2.7499396586 1.5711588987 0 -0.0386881204 3.6680476187 1.6720367723 0 1.5931572507 0.2206702997 2.7898106251 0 -1.0540693296 2.7601459694 0.9138320354 0 -1.1284752794 -0.9587179656 -1.8987277816 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