Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF9 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.422,-.0141,-1.393;.2056,-.385,1.5289;3.7471,.9522,1.8078;-2.8893,-2.3658,-.953;-3.5716,-2.8182,-1.4516;1.8557,3.1544,.8724;.9167,3.1784,1.121;-2.0788,-2.944,-.9886;1.8542,3.221,-.0999;.9947,-.9717,1.4999;1.7831,-.3895,1.5566;2.9855,.8344,1.2378;2.5502,1.7313,1.1584;-1.0166,2.7297,-1.7288;-1.1642,2.9712,-.8014;-1.2911,1.7975,-1.7887;-.9823,3.0002,1.1796;-1.1958,2.0575,1.3755;-1.5545,3.5387,1.7282;-.1976,-3.3328,1.8807;.1732,-3.9222,2.5389;.376,-2.5359,1.8547;-2.739,-1.8203,1.8702;-3.0096,-2.0493,.966;-2.0151,-2.4332,2.0636;.8853,-1.3513,-1.2571;.9788,-1.2871,-.2854;1.6522,-.8323,-1.5998;-1.3346,.3818,1.2745;-1.9482,-.3036,1.6392;-1.4067,.2698,.2954;-.6388,-3.7328,-.9252;-.436,-3.8046,.0218;.0182,-3.1048,-1.2677;2.9074,.3604,-1.7323;2.4851,1.212,-1.9364;3.1973,.4567,-.8153;1.5875,2.8757,-1.9015;.5914,2.8081,-1.9158;-.5533,-.4815,-1.48;1.8253,3.536,-2.5547;-2.0964,-.7129,-1.4629; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520692/Gau-2653260.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520692/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF9/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 14H2O CONF9 gas 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 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 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 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 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 (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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 8 9 10 10 10 11 12 14 14 14 15 17 17 18 20 20 20 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 16 31 40 42 10 29 12 5 8 24 42 7 9 13 32 38 11 22 27 12 13 15 16 39 17 18 19 29 21 22 33 24 25 30 27 28 34 40 35 30 31 33 34 36 37 38 39 41 1.859 1.7123 0.9902 0.9737 0.9837 1.7392 0.9586 0.9585 0.9962 1.9487 1.9028 0.9717 0.9746 1.6092 1.6432 1.8536 0.9816 1.7192 1.8131 1.7451 1.0 0.9696 0.9735 1.6208 1.9896 0.9863 0.9582 1.6844 0.9582 0.9822 1.9325 0.9712 0.968 1.726 0.9782 0.9874 1.9562 1.6958 1.7365 0.9896 0.9881 0.9712 0.9712 0.9721 0.9666 1.8908 0.9985 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 31 31 40 5 5 5 8 8 24 7 7 9 6 2 2 2 11 11 22 10 3 3 11 15 15 16 14 1 15 15 18 17 21 21 22 10 24 24 25 4 27 27 27 28 28 34 26 2 2 2 18 18 30 23 8 8 33 20 26 28 28 36 9 9 9 36 36 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 11 12 12 12 14 14 14 15 16 17 17 17 18 20 20 20 22 23 23 23 24 26 26 26 26 26 26 28 29 29 29 29 29 29 30 32 32 32 33 34 35 35 35 38 38 38 38 38 38 42 31 40 42 40 42 42 8 24 42 24 42 42 9 13 13 38 11 22 27 22 27 27 12 11 13 13 16 39 39 17 14 18 19 19 29 22 33 33 20 25 30 30 23 28 34 40 34 40 40 35 18 30 31 30 31 31 29 33 34 34 32 32 36 37 37 36 39 41 39 41 41 4 92.7311 112.3016 137.1339 99.0335 101.2957 105.2256 106.6475 123.0224 124.5608 100.3483 98.9503 98.5428 104.6031 113.17 103.7929 163.1602 106.7873 104.351 97.2191 144.7599 99.6157 92.3943 163.4855 121.6696 106.4304 110.0915 104.7437 104.4374 108.5986 160.3945 160.0275 99.4402 121.5745 107.1073 163.1049 106.9281 123.9391 104.1606 162.5223 104.1839 102.1386 103.9139 159.7106 103.6492 96.1198 100.2513 144.4438 110.1026 94.7615 161.6026 110.9083 100.943 99.1834 135.8916 100.2667 103.9623 160.3988 104.8405 105.5947 104.4999 161.028 151.3466 107.6837 102.2839 104.0189 96.5199 99.7897 119.8781 114.4444 118.407 106.5146 153.2342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 4 6 10 1 35 14 1 10 4 6 10 1 35 14 1 2 8 13 27 31 36 39 40 2 8 13 27 31 36 39 40 29 32 12 26 29 38 38 26 29 32 12 26 29 38 38 26 6 1 1 4 3 1 2 2 6 1 1 4 3 1 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 188.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8792 177.0477 176.7385 176.6099 176.1073 175.2817 167.9952 168.2943 174.5103 175.1128 172.4954 183.5371 167.0988 185.9358 175.1185 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 31 40 42 16 16 16 31 31 31 42 42 42 16 16 16 40 40 40 42 42 42 16 31 40 5 5 24 24 42 42 7 7 9 9 2 2 2 11 11 11 22 22 22 11 11 11 22 22 22 27 27 27 5 8 42 5 8 24 7 13 6 6 6 2 22 27 2 11 27 10 10 16 39 15 39 15 15 15 16 16 16 14 14 15 19 17 17 17 21 33 21 22 25 30 24 25 27 34 40 27 28 40 26 26 2 18 31 8 34 8 33 28 28 28 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 9 9 9 10 10 10 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 15 15 17 17 18 18 18 20 20 20 20 23 23 23 23 26 26 26 26 26 26 28 28 29 29 29 32 32 32 32 35 35 35 35 35 35 16 16 16 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 32 32 32 32 32 32 12 12 12 12 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 24 24 24 42 42 42 9 9 38 38 38 11 11 11 22 22 22 12 12 15 15 16 16 38 38 38 38 38 38 17 17 18 18 29 29 29 22 22 33 33 24 24 30 30 28 28 28 34 34 34 35 35 30 30 30 33 33 34 34 38 38 38 38 38 38 14 14 14 27 28 34 27 28 34 27 28 34 2 18 30 2 18 30 2 18 30 4 4 4 33 34 33 34 33 34 3 11 3 11 28 34 40 28 34 40 28 34 40 18 30 31 18 30 31 18 30 31 23 23 23 1 1 1 38 38 36 39 41 12 12 12 20 20 20 3 13 17 17 1 1 9 36 41 9 36 41 18 19 29 29 2 30 31 10 10 32 32 4 4 29 29 35 35 35 32 32 32 36 37 23 23 23 20 20 26 26 9 39 41 9 39 41 38.5752 -62.3463 148.4307 96.2088 -11.2687 -167.245 2.4665 -105.011 99.0127 -99.5543 152.9681 -3.0082 -113.2377 -0.2688 143.8094 -0.17 112.7989 -103.1229 107.0626 -139.9685 4.1098 -155.3706 -48.7144 54.0123 -126.4022 124.8083 3.5156 -105.2739 102.8962 -5.8932 -123.9225 11.93 124.2018 -99.9458 108.1142 -99.7895 -4.164 0.2003 152.2967 -112.0779 -147.1463 4.9501 100.5755 -4.5162 -155.6602 99.3041 162.6467 11.5027 -93.533 -104.951 103.905 -1.1307 166.512 48.7363 -52.0622 -167.8764 -50.4472 51.5313 -63.0465 55.8107 -58.3296 57.9262 173.5085 -59.7602 149.1112 40.8564 40.3149 -168.1851 -57.7631 -179.1917 55.3918 64.6877 -49.4104 -50.3793 60.7561 4.9348 104.6153 -119.2204 -105.3697 -5.6892 130.475 -59.1414 -176.0266 33.6481 160.988 72.2753 -154.4045 -31.7779 -171.8561 55.4033 -173.8778 -51.7534 -57.2218 50.7204 -51.2998 56.8498 -31.2161 -153.1132 75.2768 45.0794 169.0063 -55.788 -72.1181 37.1286 -56.8534 166.9521 45.5958 -47.0238 63.8176 53.0693 -57.2253 98.7854 -2.9704 -133.2492 -5.9164 -107.6721 122.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1306.0880423106 42 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= 476 RedAO= T EigKep= 1.81D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00306 0.00543 0.00609 0.00623 0.00705 0.00735 0.00766 0.00781 0.00820 0.00856 0.00879 0.01099 0.01239 0.01284 0.01394 0.01634 0.01853 0.01996 0.02179 0.02497 0.02663 0.02743 0.02964 0.03076 0.03200 0.03272 0.03498 0.03643 0.03786 0.03804 0.04085 0.04169 0.04241 0.04251 0.04500 0.04536 0.04604 0.04731 0.04850 0.04968 0.05115 0.05185 0.05284 0.05372 0.05437 0.05695 0.05819 0.05856 0.05930 0.06187 0.06196 0.06277 0.06508 0.06692 0.06865 0.06913 0.06997 0.07233 0.07295 0.07400 0.07447 0.07658 0.07806 0.07988 0.08088 0.08271 0.08650 0.08907 0.09121 0.09753 0.10171 0.10577 0.10942 0.11214 0.11302 0.11531 0.11657 0.12254 0.12669 0.12949 0.13010 0.13443 0.13875 0.15452 0.15784 0.16111 0.17621 0.18089 0.18580 0.19255 0.21517 0.38234 0.39904 0.42811 0.44174 0.45162 0.46176 0.47115 0.47756 0.48088 0.48681 0.49198 0.50025 0.50337 0.50685 0.50973 0.51764 0.51872 0.52079 0.52350 0.52900 0.53795 0.53908 0.54736 0.55769 0.55801 0.55882 0.55979 0.56757 -2.56905750e-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 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 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 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3.07462 3.08002 3.03808 3.00144 2.90910 2.90581 2.99855 3.03956 3.01507 3.22001 2.96196 3.26638 3.08159 0.72186 -1.04197 2.62883 1.62826 -0.23306 -2.95351 0.05140 -1.80991 1.75282 -1.76409 2.65778 -0.06268 -1.92413 0.02920 2.58440 0.01628 1.96961 -1.75837 1.90363 -2.42623 0.12897 -2.73891 -0.91672 0.91440 -2.18318 2.17590 0.08756 -1.83655 1.78153 -0.14257 -2.17680 0.22838 2.08940 -1.78861 1.85012 -1.73968 -0.11715 -0.05372 2.63967 -2.02099 -2.57045 0.12294 1.74547 -0.06134 -2.69131 1.77663 2.80856 0.17860 -1.63665 -1.85470 1.79852 -0.01673 2.88582 0.84096 -0.89725 -2.90410 -0.83617 0.89962 -1.17057 1.01427 -0.96449 1.01556 3.05197 -1.13472 2.56634 0.67428 0.80322 -2.89442 -0.95372 -3.07083 1.02765 1.20474 -0.89671 -0.94127 1.09667 0.14371 1.75752 -2.09316 -1.83619 -0.22238 2.21013 -1.11490 3.10876 0.61706 2.87467 1.21140 -2.78850 -0.61047 -3.05224 0.89532 -3.10055 -0.94426 -0.99487 0.94000 -0.86552 1.05632 -0.45381 -2.63632 1.40207 0.76184 2.96967 -0.99284 -1.38235 0.57333 -1.07036 2.88097 0.71047 -0.85315 1.15274 1.00735 -0.99490 1.75821 0.05527 -2.22097 -0.13207 -1.83501 2.17193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001784 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.284482e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 4 6 6 6 8 9 10 10 10 11 12 14 14 14 15 17 17 18 20 20 20 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 16 31 40 42 10 29 12 5 8 24 42 7 9 13 32 38 11 22 27 12 13 15 16 39 17 18 19 29 21 22 33 24 25 30 27 28 34 40 35 30 31 33 34 36 37 38 39 41 1.8472 1.7466 0.9879 0.9756 0.984 1.7831 0.9619 0.9618 0.9968 1.9396 1.9014 0.9749 0.9763 1.6499 1.6731 1.863 0.9801 1.75 1.8188 1.8018 0.9986 0.9728 0.9764 1.6655 1.9489 0.9884 0.9618 1.7153 0.9618 0.9848 1.9231 0.974 0.9723 1.7744 0.9803 0.9857 1.8986 1.7484 1.7833 0.9874 0.9877 0.9737 0.9755 0.9746 0.9715 1.8874 0.9968 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 31 31 40 5 5 5 8 8 24 7 7 9 6 2 2 2 11 11 22 10 3 3 11 15 15 16 14 1 15 15 18 17 21 21 22 10 24 24 25 4 27 27 27 28 28 34 26 2 2 2 18 18 30 23 8 8 33 20 26 28 28 36 9 9 9 36 36 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 11 12 12 12 14 14 14 15 16 17 17 17 18 20 20 20 22 23 23 23 24 26 26 26 26 26 26 28 29 29 29 29 29 29 30 32 32 32 33 34 35 35 35 38 38 38 38 38 38 42 31 40 42 40 42 42 8 24 42 24 42 42 9 13 13 38 11 22 27 22 27 27 12 11 13 13 16 39 39 17 14 18 19 19 29 22 33 33 20 25 30 30 23 28 34 40 34 40 40 35 18 30 31 30 31 31 29 33 34 34 32 32 36 37 37 36 39 41 39 41 41 4 89.5443 110.8218 138.6267 100.487 102.9405 105.4626 107.0649 124.1022 126.3024 98.2612 98.4203 96.8424 105.1382 117.0361 107.1524 162.9892 107.139 106.104 99.4972 141.2575 100.978 92.5747 162.4016 124.2088 106.8131 107.1683 105.2108 107.4118 112.8 161.8386 161.0122 99.4593 123.2557 107.2949 158.8981 107.0993 124.1738 105.2237 159.5027 104.6035 104.6868 105.6254 160.0549 103.1002 97.2815 100.181 145.8481 110.6058 92.0838 158.5678 109.5681 99.9939 99.2168 137.1218 101.9022 103.2285 157.9259 107.8934 108.1742 104.4506 161.3058 151.8536 110.4803 104.4287 104.6864 91.8818 97.5707 124.4743 112.9556 120.6504 106.981 153.6187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 4 6 10 1 35 14 1 10 4 6 10 1 35 14 2 8 13 27 31 36 39 40 2 8 13 27 31 36 39 29 32 12 26 29 38 38 26 29 32 12 26 29 38 38 6 1 1 4 3 1 2 2 6 1 1 4 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 190.2899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0387 173.2931 176.1697 176.4687 174.0571 171.9545 166.695 166.493 171.8005 174.1451 172.7212 184.4907 169.6993 187.1478 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 31 40 42 16 16 16 31 31 31 42 42 42 16 16 16 40 40 40 42 42 42 16 31 40 5 5 24 24 42 42 7 7 9 9 2 2 2 11 11 11 22 22 22 11 11 11 22 22 22 27 27 27 5 8 42 5 8 24 7 13 6 6 6 2 22 27 2 11 27 10 10 16 39 15 39 15 15 15 16 16 16 14 14 15 19 17 17 17 21 33 21 22 25 30 24 25 27 34 40 27 28 40 26 26 2 18 31 8 34 8 33 28 28 28 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 9 9 9 10 10 10 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 15 15 17 17 18 18 18 20 20 20 20 23 23 23 23 26 26 26 26 26 26 28 28 29 29 29 32 32 32 32 35 35 35 35 35 16 16 16 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 32 32 32 32 32 32 12 12 12 12 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 24 24 24 42 42 42 9 9 38 38 38 11 11 11 22 22 22 12 12 15 15 16 16 38 38 38 38 38 38 17 17 18 18 29 29 29 22 22 33 33 24 24 30 30 28 28 28 34 34 34 35 35 30 30 30 33 33 34 34 38 38 38 38 38 14 14 14 27 28 34 27 28 34 27 28 34 2 18 30 2 18 30 2 18 30 4 4 4 33 34 33 34 33 34 3 11 3 11 28 34 40 28 34 40 28 34 40 18 30 31 18 30 31 18 30 31 23 23 23 1 1 1 38 38 36 39 41 12 12 12 20 20 20 3 13 17 17 1 1 9 36 41 9 36 41 18 19 29 29 2 30 31 10 10 32 32 4 4 29 29 35 35 35 32 32 32 36 37 23 23 23 20 20 26 26 9 39 41 9 39 41.3804 -59.6723 150.6363 93.3029 -13.3541 -169.2096 2.9564 -103.7006 100.444 -101.0728 152.2702 -3.5852 -110.2558 1.6808 148.0729 0.9483 112.8848 -100.723 109.0912 -138.9722 7.42 -156.8874 -52.497 52.4147 -125.0986 124.6549 4.9963 -105.2502 102.0701 -8.1763 -124.7014 13.1077 119.7245 -102.4664 105.986 -99.6653 -6.7148 -3.0792 151.2695 -115.78 -147.2842 7.0645 100.015 -3.5711 -154.2352 101.7556 160.9117 10.2475 -93.7617 -106.2963 103.0396 -0.9696 165.4132 48.2566 -51.3251 -166.4304 -47.9508 51.4916 -67.1066 58.0848 -55.2247 58.2302 174.8869 -64.9242 147.0628 38.7091 46.0044 -165.7903 -54.6506 -176.0168 58.8062 68.9774 -51.4294 -53.9504 62.8369 8.2476 100.6932 -119.8896 -105.2023 -12.7567 126.6605 -63.8365 178.1505 35.3669 164.7231 69.4019 -159.7932 -34.9953 -174.86 51.29 -177.6993 -54.1208 -57.0577 53.7988 -49.5972 60.5205 -25.9964 -151.085 80.3463 43.6023 170.1416 -56.9401 -79.2412 32.8169 -61.3422 165.061 40.6919 -48.8551 66.085 57.7789 -56.9638 100.7154 3.1787 -127.2836 -7.584 -105.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0465088114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.422,-.0142,-1.393;.2056,-.385,1.5289;3.7471,.9522,1.8078;-2.8893,-2.3658,-.953;-3.5716,-2.8182,-1.4516;1.8557,3.1544,.8724;.9167,3.1784,1.121;-2.0788,-2.944,-.9886;1.8542,3.221,-.0999;.9947,-.9717,1.4999;1.7831,-.3895,1.5566;2.9855,.8344,1.2378;2.5502,1.7313,1.1585;-1.0166,2.7297,-1.7288;-1.1642,2.9712,-.8014;-1.2911,1.7975,-1.7887;-.9823,3.0002,1.1796;-1.1958,2.0575,1.3755;-1.5545,3.5387,1.7282;-.1976,-3.3328,1.8807;.1732,-3.9222,2.5389;.376,-2.5359,1.8547;-2.739,-1.8203,1.8702;-3.0096,-2.0493,.966;-2.0151,-2.4332,2.0636;.8853,-1.3513,-1.2571;.9788,-1.2871,-.2854;1.6522,-.8323,-1.5998;-1.3346,.3818,1.2745;-1.9482,-.3036,1.6392;-1.4067,.2698,.2955;-.6388,-3.7328,-.9252;-.4359,-3.8046,.0218;.0182,-3.1048,-1.2677;2.9074,.3604,-1.7323;2.4851,1.212,-1.9364;3.1973,.4567,-.8153;1.5875,2.8757,-1.9015;.5914,2.8081,-1.9158;-.5533,-.4815,-1.48;1.8253,3.536,-2.5547;-2.0964,-.7129,-1.4629; 0.000000 3.365122 0.000000 6.156229 3.795853 0.000000 2.806559 4.434129 7.916668 0.000000 3.533718 5.391733 8.854591 0.958549 0.000000 5.090703 3.959956 3.049970 7.504638 8.398153 0.000000 4.688545 3.656507 3.665980 7.037411 7.919776 0.971686 0.000000 3.029689 4.254951 7.546018 0.996239 1.567948 7.492297 7.134962 0.000000 4.782452 4.286527 3.517131 7.378403 8.230362 0.974639 1.540011 7.366542 0.000000 3.889283 0.983717 3.372232 4.800633 5.742159 4.261410 4.168089 4.419227 4.569122 0.000000 4.371881 1.577701 2.391836 5.659924 6.604553 3.610057 3.697335 5.283720 3.973000 0.981648 0.000000 5.202621 3.049519 0.958589 7.039480 7.973089 2.606208 3.128592 6.699317 2.960598 2.700723 1.745116 0.000000 5.033369 3.180084 1.568839 7.129667 8.061422 1.609212 2.182705 6.920680 2.070589 3.137185 2.290089 1.000036 0.000000 2.793844 4.669818 6.193576 5.483805 6.114237 3.898312 3.472816 5.819499 3.337106 5.307531 5.325484 5.330059 4.696298 0.000000 3.054346 4.309418 5.916611 5.610921 6.303661 3.457636 2.840585 5.988450 3.108939 5.050129 5.053818 5.093593 4.379012 0.969597 0.000000 1.858997 4.243767 6.247635 4.537152 5.159434 4.338740 3.904796 4.872658 3.843298 4.869108 5.042218 5.326929 4.842041 0.973539 1.538946 0.000000 3.987274 3.604571 5.191977 6.081001 6.890733 2.858716 1.908189 6.421626 3.119572 4.448272 4.390823 4.520777 3.753567 2.921132 1.989573 3.217533 0.000000 3.465179 2.820122 5.083399 5.277767 6.116314 3.281425 2.404918 5.602074 3.582327 3.740238 3.859238 4.358644 3.766408 3.181232 2.361107 3.176237 0.986273 0.000000 4.730962 4.304961 5.899416 6.620618 7.388487 3.536819 2.569980 7.048437 3.880978 5.185882 5.157385 5.307026 4.521013 3.590849 2.621660 3.933083 0.958234 1.564276 0.000000 4.819720 2.995968 5.824765 4.026174 4.769938 6.878714 6.649422 3.452946 7.147406 2.672382 3.562491 5.283128 5.806623 7.102984 6.918735 6.401570 6.419846 5.505132 7.005784 0.000000 5.768650 3.678690 6.088292 4.898437 5.582642 7.462316 7.278852 4.297861 7.798364 3.234174 4.004576 5.676907 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6.331557 7.931803 7.731699 7.270290 7.203365 6.317309 7.799748 0.961788 0.000000 4.526095 2.232991 4.925791 4.439958 5.291580 5.935797 5.783609 3.912204 6.284432 1.750042 2.588259 4.359164 4.866280 6.467148 6.265107 5.867423 5.789480 4.956052 6.462324 0.984796 1.565837 0.000000 3.895858 3.324974 7.164545 2.874506 3.574863 6.840274 6.255996 3.104504 7.132851 3.835092 4.757031 6.426376 6.484538 6.005668 5.690674 5.285680 5.270273 4.293295 5.660800 2.897547 3.592608 3.167621 0.000000 3.449064 3.739048 7.580269 1.939644 2.603723 7.132303 6.565295 2.304680 7.298398 4.213016 5.151758 6.776101 6.830113 5.810008 5.635562 4.992834 5.548342 4.616106 5.996414 3.222464 4.003344 3.567572 0.974017 0.000000 4.202451 3.116638 6.793278 3.146830 3.877275 6.897335 6.424974 3.064261 7.216930 3.391392 4.347530 6.106622 6.310173 6.424433 6.149625 5.698884 5.698538 4.721723 6.170438 1.963766 2.624996 2.368877 0.972287 1.539997 0.000000 2.718321 3.068070 4.856841 4.000799 4.789976 5.039413 5.096323 3.445181 4.825352 2.792855 3.137866 3.993144 4.306186 4.482309 4.785675 3.841594 5.383262 4.890451 6.305986 3.857525 4.646236 3.393628 4.757361 4.523304 4.467843 0.000000 2.973998 2.206119 4.199928 4.171946 5.050809 4.621586 4.651806 3.645155 4.594759 1.818814 2.224352 3.351509 3.728655 4.639878 4.746033 4.066518 4.978318 4.412867 5.875611 3.206384 3.968233 2.580060 4.291618 4.253375 3.922851 0.980261 0.000000 3.232641 3.501204 4.441269 4.906217 5.673676 4.650671 4.873599 4.390904 4.324789 3.174279 3.221124 3.607209 3.910801 4.394607 4.766935 3.921583 5.459202 5.125805 6.414110 4.662937 5.388136 4.081811 5.632767 5.442000 5.358698 0.985704 1.539653 0.000000 2.731373 1.783064 5.294772 3.970365 4.869696 4.228611 3.574731 4.192432 4.521143 2.739586 3.287249 4.482148 4.224114 3.757698 3.256125 3.319104 2.661229 1.715255 3.252938 3.972556 4.782477 3.494009 2.714875 3.032214 3.063092 3.855281 3.315400 4.375802 0.000000 3.102982 2.182966 5.960367 3.547755 4.409960 5.175224 4.523945 3.816986 5.497498 3.029857 3.761063 5.186063 5.043690 4.576031 4.114787 4.026795 3.510322 2.529671 3.955341 3.522837 4.307903 3.261394 1.774381 2.230133 2.241233 4.222126 3.671287 4.898517 0.987394 0.000000 1.746629 2.172318 5.563486 3.359469 4.248804 4.371819 3.787553 3.606520 4.450365 2.986157 3.555237 4.667197 4.421204 3.149222 2.872084 2.532122 2.927225 2.148579 3.630994 4.142767 5.044021 3.726969 2.926332 2.920089 3.295859 3.281091 2.971339 3.823985 0.987674 1.548152 0.000000 3.761320 4.249355 7.017309 2.656533 3.178571 7.449903 7.295664 1.673139 7.388261 4.008365 4.805729 6.244873 6.662634 6.418902 6.641688 5.539796 7.060050 6.288730 7.834139 2.862499 3.562254 3.207452 3.861431 3.379712 3.395385 2.796898 2.970018 3.714408 4.718237 4.462344 4.243352 0.000000 4.116147 3.808899 6.625098 3.061039 3.683252 7.294531 7.133350 2.179134 7.358132 3.491035 4.337411 5.915773 6.392134 6.690687 6.784300 5.861022 6.930967 6.103821 7.672664 1.923091 2.588664 2.379646 3.443834 3.189058 2.784137 3.022851 2.875606 3.941468 4.471727 4.133551 4.195613 0.973714 0.000000 3.364661 3.920703 6.345834 3.068794 3.689125 6.769802 6.702052 2.183866 6.640041 3.615889 4.289050 5.553243 5.971458 5.839187 6.125582 5.010684 6.652469 5.968652 7.491291 3.167728 3.910566 3.219221 4.270535 3.846984 3.843135 1.898603 2.244410 2.770156 4.535838 4.487531 3.988156 0.975540 1.540741 0.000000 4.428601 4.250526 3.612424 6.551763 7.341427 3.823253 4.364202 6.122954 3.362072 3.926462 3.505970 2.930376 3.126593 4.512052 4.856685 4.417383 5.492547 5.443314 6.436020 6.008463 6.640326 5.249088 6.992303 6.929141 6.750435 2.724750 2.905588 1.783297 5.206987 5.936570 4.797903 5.473865 5.607494 4.534161 0.000000 4.256799 4.443253 3.921556 6.674902 7.453824 3.346114 3.865503 6.380707 2.695161 4.324916 3.907368 3.206350 3.090814 3.793139 4.182146 3.857483 4.990676 5.087350 5.914442 6.542607 7.240551 5.773364 7.152550 7.071214 7.038379 3.177021 3.389632 2.312214 5.113659 5.935639 4.664336 5.969035 6.152666 5.048039 0.974643 0.000000 4.754999 3.836931 2.643288 6.817341 7.669855 3.327960 3.945780 6.385293 3.086986 3.442637 2.833418 1.998847 2.323013 4.804970 4.963392 4.764882 5.245636 5.182773 6.160793 5.738452 6.294942 4.888510 6.854420 6.926775 6.562106 3.017617 2.873007 2.233216 4.998293 5.735114 4.771459 5.683686 5.650553 4.801398 0.971470 1.540709 0.000000 4.356377 5.016343 4.804474 7.115379 7.862365 2.811084 3.139725 7.080822 1.862998 5.244622 4.866212 4.110277 3.521315 2.651521 3.031873 3.166617 4.111040 4.530096 4.915278 7.582174 8.359361 6.814108 7.521034 7.443697 7.637711 4.428140 4.591228 3.793502 5.115552 6.051931 4.675240 7.081033 7.293876 6.247680 2.848345 1.887379 3.146206 0.000000 3.636300 4.768782 5.304850 6.440942 7.156667 3.055026 3.070224 6.519674 2.225696 5.148836 4.937975 4.514086 3.893560 1.665462 2.165583 2.233248 3.568302 3.958191 4.364482 7.327984 8.164775 6.629449 6.931632 6.800352 7.152533 4.279456 4.471880 3.833073 4.551546 5.466800 4.027394 6.735841 6.988739 5.974514 3.342223 2.454251 3.678076 0.996809 0.000000 0.987933 3.164064 5.753460 3.049045 3.833655 4.964010 4.734062 2.928251 4.684994 3.426596 3.912076 4.801551 4.770056 3.225231 3.572541 2.384461 4.476557 3.984806 5.335356 4.416054 5.348047 4.068515 4.145199 3.746671 4.225335 1.748450 2.150323 2.289494 3.040235 3.438845 2.157514 3.217642 3.591262 2.627390 3.657825 3.648698 4.021936 4.154102 3.622887 0.000000 5.090066 5.977078 5.540126 7.858600 8.553625 3.510506 3.869873 7.847194 2.534672 6.198461 5.799532 4.925900 4.328414 3.140786 3.609943 3.754253 4.815033 5.331429 5.537311 8.515539 9.296717 7.758226 8.413287 8.294972 8.557879 5.229953 5.477017 4.543700 6.011329 6.946854 5.539420 7.873475 8.145799 7.022419 3.484857 2.517608 3.866650 0.961863 1.574435 4.925818 0.000000 0.975637 3.868805 7.063933 1.901364 2.589559 6.013995 5.570268 2.272436 5.799037 4.339763 5.012362 6.116259 6.009978 3.625220 3.886556 2.658752 4.775701 4.174092 5.460934 4.674921 5.632071 4.589495 3.519604 2.873354 3.879189 3.126881 3.410710 3.814490 3.099289 3.170680 2.183070 3.359862 3.795593 3.191129 5.212893 5.130565 5.551848 5.313693 4.581805 1.562636 6.020914 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5865,-1.4651,-1.2864;.3684,.559,1.4513;-2.5194,3.1333,1.7076;3.3932,-1.572,-1.2441;4.0635,-2.0203,-1.7683;-3.4973,.2019,1.2629;-3.0371,-.6026,1.5653;3.4756,-.5972,-1.4355;-3.7203,.0318,.3278;.4954,1.5128,1.2454;-.3698,1.9543,1.3764;-2.0955,2.4392,1.194;-2.6473,1.6152,1.3112;-2.0413,-2.3797,-1.1004;-2.0685,-2.5023,-.1358;-1.1027,-2.2121,-1.311;-1.9888,-2.1479,1.779;-1.0361,-1.897,1.8582;-2.1648,-2.817,2.447;3.1844,1.6857,1.2625;3.6218,2.3698,1.778;2.2146,1.8129,1.3763;3.1909,-1.1923,1.5981;3.4109,-1.478,.6932;3.3774,-.2381,1.606;.564,1.2419,-1.5334;.5664,1.4212,-.5697;-.3096,1.594,-1.824;.4813,-1.2204,1.4319;1.4252,-1.3351,1.6983;.5026,-1.367,.4554;3.3556,1.0691,-1.5276;3.4415,1.4255,-.6255;2.4441,1.2943,-1.7926;-2.0189,2.0903,-1.7146;-2.6038,1.3123,-1.7645;-2.1188,2.4156,-.8046;-3.5974,-.2715,-1.5062;-3.0256,-1.087,-1.4664;.55,-.5064,-1.5225;-4.3446,-.4798,-2.0749;1.5098,-1.7372,-1.4457; 0.4321368 0.2441871 0.2282931 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.97D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -3.74624589e-02 -3.78777646e-02 9.39818360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 -0.000099885 0.002373242 -0.000380375 -0.000698747 0.001458919 0.001178207 0.002857254 0.000367504 0.001950098 0.000012453 0.003661362 0.002276092 -0.002676433 -0.001519000 -0.001692854 0.000923963 -0.000258288 0.000815549 -0.003420357 0.001020927 0.000714969 0.000420919 -0.001859800 -0.000951183 -0.000212791 0.000658092 -0.002754388 -0.000181694 -0.001653656 -0.001342980 0.000503081 0.000117855 0.000480179 0.000024888 -0.002811875 -0.002970429 0.000635776 0.001162293 0.000941118 0.000532942 0.000724273 -0.001163501 -0.001049531 0.000937831 0.003472587 -0.001747575 -0.003096083 -0.000131156 0.003915288 0.001400524 -0.003928486 -0.001634002 -0.002033803 0.001702892 -0.001968670 0.002039372 0.002138224 -0.004644144 0.000051421 -0.003075319 0.001289861 -0.002276900 0.002429202 0.002719107 0.001803024 0.000931813 -0.000998001 0.001790954 0.001508195 -0.001284522 -0.001182245 -0.003149391 0.002553623 -0.003203732 0.000793505 -0.000967369 -0.002300366 -0.001545758 0.001261179 -0.000168590 0.002130276 0.000209936 -0.000546586 -0.000621406 0.000201518 0.000733664 0.000618302 -0.000035805 0.000731411 0.000606704 -0.000946689 0.000104983 -0.000876665 -0.001618091 -0.000470866 -0.000674623 0.001221818 -0.000631563 0.003129144 0.002874129 0.002010242 -0.001338823 0.000164172 -0.001897246 -0.001717255 -0.000855000 0.003325925 -0.000666865 0.001491462 0.000589902 0.004154455 0.002523408 -0.002176093 0.002175370 -0.000852996 0.000851793 -0.001074466 0.000073977 -0.000828917 -0.001110998 0.001010511 0.002248081 -0.002622289 -0.001528964 -0.001247985 -0.000357669 0.004644144 0.001792514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69777869538 -1070.69777909604 -0.000000400665 -1070.69777908754 0.000000008507 -1070.69777910685 -0.000000019316 -1070.69777910697 -0.000000000120 -1070.69777910701 -0.000000000040 -1070.69777911 6 1.067227681176e+03 -5.134038186761e+03 1.695324437279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT18421.400S Mon Nov 4 23:56:13 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 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 H H -0.773270 0.384461 0.297576 -0.764997 0.306978 -0.656554 0.364522 0.394484 0.348520 -0.815690 0.452100 -0.775947 0.427381 -0.641321 0.337155 0.372599 -0.748141 0.393819 0.308999 -0.733962 0.311666 0.382286 -0.611242 0.337155 0.324586 -0.887782 0.368523 0.486226 -0.877315 0.460586 0.397160 -0.604391 0.338855 0.330571 -0.625247 0.359771 0.314339 -0.779623 0.414868 0.405436 0.297218 0.377642 -0.00000 -19.15031 -19.14880 -19.14133 -19.13979 -19.13823 -19.13344 -19.13025 -19.12886 -19.12176 -19.12151 -19.12080 -19.11987 -19.11824 -19.11034 -1.04474 -1.04033 -1.03413 -1.03318 -1.02970 -1.02653 -1.01804 -1.01673 -1.01085 -1.00728 -1.00609 -1.00358 -0.99831 -0.99218 -0.57127 -0.56833 -0.55669 -0.55622 -0.55373 -0.54670 -0.54317 -0.53831 -0.53569 -0.53290 -0.53040 -0.52819 -0.52382 -0.52243 -0.45775 -0.45359 -0.43831 -0.43198 -0.42791 -0.42007 -0.41441 -0.40906 -0.40397 -0.39739 -0.38732 -0.38560 -0.37822 -0.36255 -0.34720 -0.34582 -0.33838 -0.33665 -0.33598 -0.33466 -0.33210 -0.33065 -0.32335 -0.32179 -0.31998 -0.31948 -0.31339 -0.30527 -0.01288 0.00787 0.01865 0.02441 0.03124 0.05452 0.06276 0.07303 0.08081 0.08547 0.09034 0.09499 0.09984 0.10816 0.11283 0.11920 0.12071 0.13080 0.13675 0.13946 0.14446 0.14797 0.15160 0.15977 0.16550 0.16837 0.17101 0.17574 0.18266 0.18356 0.19112 0.19254 0.19755 0.20635 0.21166 0.21599 0.21904 0.22062 0.22465 0.22822 0.23102 0.23178 0.23431 0.23933 0.24379 0.24522 0.24718 0.25435 0.25639 0.25938 0.26392 0.26524 0.26796 0.26988 0.27281 0.27523 0.27731 0.28264 0.28581 0.28646 0.29131 0.29715 0.30027 0.30533 0.30977 0.32086 0.32683 0.33642 0.35297 0.36230 0.40316 0.40968 0.41549 0.42624 0.44182 0.44464 0.45103 0.46126 0.46709 0.48051 0.49936 0.50710 0.51274 0.51746 0.53036 0.53368 0.53917 0.54441 0.55257 0.55712 0.55973 0.56582 0.57086 0.57779 0.58247 0.58585 0.59547 0.60555 0.61219 0.61985 0.63227 0.63379 0.63889 0.64699 0.65557 0.65788 0.66183 0.67992 0.68498 0.69299 0.70624 0.72918 0.91619 0.92797 0.93838 0.94566 0.95296 0.95814 0.96158 0.96612 0.97246 0.98525 0.99062 0.99737 1.00205 1.01007 1.02060 1.02379 1.02964 1.03476 1.04182 1.04281 1.05011 1.05499 1.05580 1.06004 1.06285 1.06968 1.07619 1.07953 1.09081 1.09527 1.09837 1.10373 1.11333 1.12084 1.12559 1.13245 1.13632 1.14657 1.15583 1.17651 1.19424 1.22640 1.23009 1.25239 1.25788 1.26171 1.27065 1.28044 1.28928 1.29694 1.30538 1.31151 1.31438 1.32604 1.33079 1.34108 1.34524 1.35743 1.37528 1.37613 1.38103 1.38371 1.41179 1.41589 1.42057 1.43208 1.43377 1.44415 1.45704 1.46245 1.46697 1.47627 1.48979 1.49764 1.49991 1.50532 1.52387 1.53361 1.54428 1.54943 1.55966 1.57189 1.57417 1.59240 1.59676 1.62036 1.62413 1.62834 1.63149 1.63938 1.65762 1.67121 1.67552 1.68403 1.69185 1.71185 1.72126 1.73096 1.73525 1.74917 1.76493 1.77641 1.78138 1.78451 1.79215 1.80211 1.80575 1.81525 1.83279 1.85724 1.86227 1.88779 2.02237 2.02518 2.03339 2.03610 2.03687 2.16849 2.17996 2.19774 2.20251 2.21254 2.24358 2.24877 2.26393 2.27060 2.28393 2.30530 2.31151 2.31490 2.33696 2.34438 2.35220 2.37076 2.37900 2.39549 2.40492 2.42309 2.43579 2.49476 2.50015 2.50665 2.51134 2.51473 2.52184 2.61412 2.62314 2.63092 2.63246 2.65191 2.66926 2.68256 2.70062 2.71018 2.71603 2.72811 2.74293 2.75579 2.79167 2.80700 2.81816 2.82077 2.83569 2.84012 2.86035 2.87938 2.89819 2.91641 3.05501 3.06017 3.06508 3.07313 3.07656 3.08263 3.10184 3.10541 3.11396 3.11800 3.12235 3.12851 3.13248 3.13374 3.13514 3.13854 3.14006 3.14730 3.14846 3.15836 3.16222 3.16941 3.18605 3.19091 3.20005 3.20741 3.21534 3.23439 3.29699 3.30414 3.30856 3.31226 3.31423 3.32020 3.33824 3.34755 3.35298 3.35587 3.35908 3.36313 3.37679 3.40877 3.66083 3.66839 3.67938 3.69895 3.70570 3.71752 3.72552 3.73892 3.74484 3.75110 3.75952 3.76128 3.77742 3.81141 3.88425 3.89369 3.89958 3.90474 3.91196 3.91398 3.91701 3.92434 3.93053 3.94215 3.96073 3.97816 3.98191 4.01650 4.99039 4.99476 4.99976 5.00981 5.01394 5.01746 5.01998 5.02671 5.03072 5.04947 5.08475 5.09761 5.10585 5.14219 5.37152 5.38375 5.39898 5.40950 5.41688 5.42156 5.45652 5.45897 5.47478 5.47716 5.49851 5.51117 5.52428 5.53869 5.62893 5.63417 5.65267 5.65966 5.66154 5.66717 5.67574 5.69087 5.69794 5.70685 5.72903 5.73548 5.75289 5.75631 49.89692 49.89787 49.90826 49.91269 49.91458 49.92408 49.93478 49.94282 49.94513 49.94758 49.95152 49.95690 49.96349 49.97819 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 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 H H -0.761873 0.370871 0.303446 -0.756161 0.312034 -0.672101 0.371687 0.391505 0.348519 -0.793538 0.442077 -0.764813 0.417167 -0.659615 0.340066 0.374603 -0.737890 0.382938 0.313555 -0.720581 0.316671 0.366411 -0.628093 0.337837 0.329671 -0.856782 0.358538 0.475979 -0.830203 0.446024 0.375461 -0.616115 0.336924 0.332087 -0.653218 0.366813 0.327504 -0.765956 0.405967 0.385633 0.303613 0.383339 -0.00000 -8.44394383e-02 2.56769068e-03 1.00690982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2146 0.0065 2.5593 2.5683 -86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026 2.8624 1.2857 -4.1481 2.5161 -2.1429 11.0026 -3.4708 18.5713 16.2180 7.8923 -3.5766 -28.9514 -16.5916 -14.3273 59.7700 39.5469 -3338.7739 -1459.1094 -1212.0358 7.9226 151.5218 -15.7561 55.5255 -24.4923 42.8430 -730.9888 -739.4998 -414.2135 211.3103 -128.8515 49.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6977791 5.704E-9 1.48E-5 -1.3030569,2.3050531,-1.0019962,1.1681528,7.9179213,-3.5162627 C01 [X(H28O14)] -0.0151804 0.2537054 0.9779607 0.000003881 -0.000005209 -0.000018259 -0.000026606 0.000010961 0.000003165 -0.000002348 -0.000003412 -0.000002821 0.000007166 -0.000008562 0.000000543 0.000002776 0.000002405 0.000000650 -0.000013029 -0.000021458 0.000016673 -0.000005138 0.000009908 -0.000002996 0.000006020 -0.000019413 0.000008196 0.000021137 0.000005113 -0.000006452 0.000029299 0.000019860 0.000002725 -0.000004693 -0.000021522 0.000025208 -0.000030131 0.000024844 -0.000005499 0.000035479 -0.000008028 -0.000009080 0.000011967 0.000002814 0.000017161 0.000001480 -0.000012931 -0.000024350 0.000004137 0.000023516 -0.000018235 -0.000001112 -0.000001153 0.000023946 0.000016331 0.000009045 -0.000009047 0.000000139 -0.000003892 -0.000005650 -0.000006086 0.000005169 0.000019240 0.000005474 0.000001184 -0.000004360 0.000008253 -0.000011983 0.000006988 0.000004544 -0.000023018 -0.000003183 -0.000003979 0.000023553 -0.000004335 0.000000727 -0.000000375 0.000003470 -0.000035853 -0.000014951 -0.000007532 0.000021316 0.000024829 -0.000028299 0.000022186 -0.000004173 -0.000002721 -0.000000956 -0.000032258 -0.000006037 -0.000001763 0.000022609 -0.000008896 -0.000016788 -0.000000960 0.000048792 0.000017533 0.000026623 0.000008917 -0.000036030 -0.000009883 -0.000025388 0.000004758 -0.000008073 -0.000000937 0.000003662 -0.000016343 -0.000005187 -0.000009430 -0.000007756 0.000008208 0.000005267 0.000014229 0.000001682 0.000004494 0.000002954 0.000001813 -0.000017373 0.000000237 0.000001360 -0.000024852 0.000012573 -0.000007524 -0.000010633 -0.000003803 -0.000002748 0.000008775 -0.000003269 0.000010799 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-.0539,-1.3884;.2168,-.3389,1.5549;3.8629,.9573,1.7952;-2.9695,-2.4067,-1;-3.6591,-2.8632,-1.4912;1.8321,3.1194,.8217;.889,3.1636,1.0651;-2.1539,-2.9785,-1.0407;1.85,3.223,-.1489;.9929,-.9417,1.5029;1.7962,-.3857,1.5818;3.0816,.8321,1.2483;2.6335,1.7216,1.1767;-.9877,2.6753,-1.6727;-1.1373,2.9321,-.7464;-1.2947,1.7505,-1.735;-.982,3.0409,1.1933;-1.2409,2.1166,1.4291;-1.5143,3.6332,1.7326;-.1894,-3.3319,1.8904;.1568,-3.9416,2.5488;.3943,-2.5387,1.895;-2.7073,-1.8998,1.8172;-3.0106,-2.116,.9173;-1.9729,-2.5151,1.9829;.8875,-1.3744,-1.2542;.9851,-1.2876,-.2827;1.6423,-.8448,-1.6027;-1.3805,.4118,1.301;-1.9628,-.2961,1.668;-1.4606,.2868,.3246;-.6447,-3.6892,-.913;-.4313,-3.7702,.0336;.0174,-3.0618,-1.259;2.9123,.4064,-1.646;2.5303,1.2721,-1.8795;3.1901,.5014,-.72;1.6341,2.9303,-1.976;.6417,2.8364,-1.9776;-.6218,-.5239,-1.4904;1.8568,3.569,-2.6598;-2.1684,-.7459,-1.4639; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF9 gas EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-.0539,-1.3884;.2168,-.3389,1.5549;3.8629,.9573,1.7952;-2.9695,-2.4067,-1;-3.6591,-2.8632,-1.4912;1.8321,3.1194,.8217;.889,3.1636,1.0651;-2.1539,-2.9785,-1.0407;1.85,3.223,-.1489;.9929,-.9417,1.5029;1.7962,-.3857,1.5818;3.0816,.8321,1.2483;2.6335,1.7216,1.1767;-.9877,2.6753,-1.6727;-1.1373,2.9321,-.7464;-1.2947,1.7505,-1.735;-.982,3.0409,1.1933;-1.2409,2.1166,1.429;-1.5143,3.6332,1.7326;-.1894,-3.3319,1.8904;.1568,-3.9416,2.5488;.3943,-2.5387,1.895;-2.7073,-1.8998,1.8172;-3.0106,-2.116,.9173;-1.9729,-2.5151,1.9829;.8875,-1.3744,-1.2542;.9851,-1.2876,-.2827;1.6423,-.8448,-1.6027;-1.3805,.4118,1.301;-1.9628,-.2961,1.668;-1.4606,.2868,.3246;-.6447,-3.6892,-.913;-.4313,-3.7702,.0336;.0174,-3.0618,-1.259;2.9123,.4064,-1.646;2.5303,1.2721,-1.8795;3.1901,.5014,-.72;1.6341,2.9303,-1.976;.6417,2.8364,-1.9776;-.6218,-.5239,-1.4904;1.8568,3.569,-2.6598;-2.1684,-.7459,-1.4639; Optimization 14H2O CONF9 gas 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF9/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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 8 9 10 10 10 11 12 14 14 14 15 17 17 18 20 20 20 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 16 31 40 42 10 29 12 5 8 24 42 7 9 13 32 38 11 22 27 12 13 15 16 39 17 18 19 29 21 22 33 24 25 30 27 28 34 40 35 30 31 33 34 36 37 38 39 41 1.8472 1.7466 0.9879 0.9756 0.984 1.7831 0.9619 0.9618 0.9968 1.9396 1.9014 0.9749 0.9763 1.6499 1.6731 1.863 0.9801 1.75 1.8188 1.8018 0.9986 0.9728 0.9764 1.6655 1.9489 0.9884 0.9618 1.7153 0.9618 0.9848 1.9231 0.974 0.9723 1.7744 0.9803 0.9857 1.8986 1.7484 1.7833 0.9874 0.9877 0.9737 0.9755 0.9746 0.9715 1.8874 0.9968 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 31 31 40 5 5 5 8 8 24 7 7 9 6 2 2 2 11 11 22 10 3 3 11 15 15 16 14 1 15 15 18 17 21 21 22 10 24 24 25 4 27 27 27 28 28 34 26 2 2 2 18 18 30 23 8 8 33 20 26 28 28 36 9 9 9 36 36 39 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 11 12 12 12 14 14 14 15 16 17 17 17 18 20 20 20 22 23 23 23 24 26 26 26 26 26 26 28 29 29 29 29 29 29 30 32 32 32 33 34 35 35 35 38 38 38 38 38 38 42 31 40 42 40 42 42 8 24 42 24 42 42 9 13 13 38 11 22 27 22 27 27 12 11 13 13 16 39 39 17 14 18 19 19 29 22 33 33 20 25 30 30 23 28 34 40 34 40 40 35 18 30 31 30 31 31 29 33 34 34 32 32 36 37 37 36 39 41 39 41 41 4 89.5443 110.8218 138.6267 100.487 102.9405 105.4626 107.0649 124.1022 126.3024 98.2612 98.4203 96.8424 105.1382 117.0361 107.1524 162.9892 107.139 106.104 99.4972 141.2575 100.978 92.5747 162.4016 124.2088 106.8131 107.1683 105.2108 107.4118 112.8 161.8386 161.0122 99.4593 123.2557 107.2949 158.8981 107.0993 124.1738 105.2237 159.5027 104.6035 104.6868 105.6254 160.0549 103.1002 97.2815 100.181 145.8481 110.6058 92.0838 158.5678 109.5681 99.9939 99.2168 137.1218 101.9022 103.2285 157.9259 107.8934 108.1742 104.4506 161.3058 151.8536 110.4803 104.4287 104.6864 91.8818 97.5707 124.4743 112.9556 120.6504 106.981 153.6187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 4 6 10 1 35 14 1 10 4 6 10 1 35 14 1 2 8 13 27 31 36 39 40 2 8 13 27 31 36 39 40 29 32 12 26 29 38 38 26 29 32 12 26 29 38 38 26 6 1 1 4 3 1 2 2 6 1 1 4 3 1 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 190.2899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0387 173.2931 176.1697 176.4687 174.0571 171.9545 166.695 166.493 171.8005 174.1451 172.7212 184.4907 169.6993 187.1478 176.5741 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 31 40 42 16 16 16 31 31 31 42 42 42 16 16 16 40 40 40 42 42 42 16 31 40 5 5 24 24 42 42 7 7 9 9 2 2 2 11 11 11 22 22 22 11 11 11 22 22 22 27 27 27 5 8 42 5 8 24 7 13 6 6 6 2 22 27 2 11 27 10 10 16 39 15 39 15 15 15 16 16 16 14 14 15 19 17 17 17 21 33 21 22 25 30 24 25 27 34 40 27 28 40 26 26 2 18 31 8 34 8 33 28 28 28 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 6 6 9 9 9 10 10 10 10 10 10 11 11 14 14 14 14 14 14 14 14 14 14 15 15 17 17 18 18 18 20 20 20 20 23 23 23 23 26 26 26 26 26 26 28 28 29 29 29 32 32 32 32 35 35 35 35 35 35 16 16 16 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 32 32 32 32 32 32 12 12 12 12 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 24 24 24 42 42 42 9 9 38 38 38 11 11 11 22 22 22 12 12 15 15 16 16 38 38 38 38 38 38 17 17 18 18 29 29 29 22 22 33 33 24 24 30 30 28 28 28 34 34 34 35 35 30 30 30 33 33 34 34 38 38 38 38 38 38 14 14 14 27 28 34 27 28 34 27 28 34 2 18 30 2 18 30 2 18 30 4 4 4 33 34 33 34 33 34 3 11 3 11 28 34 40 28 34 40 28 34 40 18 30 31 18 30 31 18 30 31 23 23 23 1 1 1 38 38 36 39 41 12 12 12 20 20 20 3 13 17 17 1 1 9 36 41 9 36 41 18 19 29 29 2 30 31 10 10 32 32 4 4 29 29 35 35 35 32 32 32 36 37 23 23 23 20 20 26 26 9 39 41 9 39 41 41.3804 -59.6723 150.6363 93.3029 -13.3541 -169.2096 2.9564 -103.7006 100.444 -101.0728 152.2702 -3.5852 -110.2558 1.6808 148.0729 0.9483 112.8848 -100.723 109.0912 -138.9722 7.42 -156.8874 -52.497 52.4147 -125.0986 124.6549 4.9963 -105.2502 102.0701 -8.1763 -124.7014 13.1077 119.7245 -102.4664 105.986 -99.6653 -6.7148 -3.0792 151.2695 -115.78 -147.2842 7.0645 100.015 -3.5711 -154.2352 101.7556 160.9117 10.2475 -93.7617 -106.2963 103.0396 -0.9696 165.4132 48.2566 -51.3251 -166.4304 -47.9508 51.4916 -67.1066 58.0848 -55.2247 58.2302 174.8869 -64.9242 147.0628 38.7091 46.0044 -165.7903 -54.6506 -176.0168 58.8062 68.9774 -51.4294 -53.9504 62.8369 8.2476 100.6932 -119.8896 -105.2023 -12.7567 126.6605 -63.8365 178.1505 35.3669 164.7231 69.4019 -159.7932 -34.9953 -174.86 51.29 -177.6993 -54.1208 -57.0577 53.7988 -49.5972 60.5205 -25.9964 -151.085 80.3463 43.6023 170.1416 -56.9401 -79.2412 32.8169 -61.3422 165.061 40.6919 -48.8551 66.085 57.7789 -56.9638 100.7154 3.1787 -127.2836 -7.584 -105.1207 124.417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00051 0.00053 0.00059 0.00061 0.00080 0.00081 0.00087 0.00095 0.00103 0.00118 0.00143 0.00212 0.00250 0.00260 0.00292 0.00313 0.00363 0.00408 0.00434 0.00452 0.00490 0.00511 0.00527 0.00559 0.00597 0.00620 0.00626 0.00684 0.00706 0.00738 0.00781 0.00819 0.00831 0.00848 0.00890 0.00932 0.00966 0.00989 0.01071 0.01087 0.01144 0.01175 0.01222 0.01259 0.01332 0.01357 0.01370 0.01419 0.01477 0.01537 0.01582 0.01603 0.01641 0.01728 0.01772 0.01796 0.01859 0.01882 0.01894 0.01959 0.02009 0.02205 0.02227 0.02411 0.02447 0.02478 0.02598 0.02679 0.02778 0.02799 0.03074 0.03243 0.03263 0.03545 0.03620 0.03773 0.03894 0.04006 0.05106 0.05399 0.05589 0.05927 0.07354 0.07608 0.07735 0.08701 0.09916 0.10590 0.10910 0.11048 0.16290 0.31654 0.33237 0.37196 0.38262 0.38710 0.41230 0.41702 0.42105 0.42559 0.43803 0.44807 0.45654 0.45789 0.46603 0.47112 0.47620 0.47849 0.47997 0.48348 0.48492 0.48875 0.48976 0.49250 0.54051 0.54064 0.54086 0.54147 0.54151 Angle between quadratic step and forces= 68.78 degrees. 1 2 3 0.00121898 0.00000212 0.00000000 0.00000280 0.00000093 0.00000093 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 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 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 3.49075 3.30065 1.86692 1.84369 1.85950 3.36950 1.81768 1.81762 1.88375 3.66540 3.59306 1.84236 1.84485 3.11789 3.16178 3.52056 1.85221 3.30710 3.43706 3.40489 1.88711 1.83834 1.84510 3.14727 3.68285 1.86772 1.81752 3.24136 1.81752 1.86099 3.63412 1.84062 1.83736 3.35309 1.85242 1.86271 3.58784 3.30409 3.36994 1.86590 1.86643 1.84005 1.84350 1.84181 1.83581 3.56663 1.88370 1.81766 1.56284 1.93420 2.41949 1.75383 1.79665 1.84067 1.86863 2.16599 2.20439 1.71498 1.71776 1.69022 1.83501 2.04267 1.87016 2.84470 1.86993 1.85186 1.73655 2.46541 1.76240 1.61573 2.83444 2.16785 1.86424 1.87044 1.83627 1.87469 1.96873 2.82462 2.81019 1.73589 2.15122 1.87265 2.77329 1.86924 2.16724 1.83650 2.78385 1.82567 1.82713 1.84351 2.79348 1.79944 1.69788 1.74849 2.54553 1.93044 1.60717 2.76753 1.91232 1.74522 1.73166 2.39323 1.77853 1.80168 2.75633 1.88310 1.88800 1.82301 2.81532 2.65034 1.92825 1.82263 1.82712 1.60364 1.70293 2.17249 1.97145 2.10575 1.86717 2.68115 3.32119 2.98519 3.02454 3.07474 3.07996 3.03787 3.00117 2.90938 2.90585 2.99848 3.03941 3.01455 3.21997 2.96181 3.26635 3.08180 0.72222 -1.04148 2.62910 1.62844 -0.23307 -2.95326 0.05160 -1.80992 1.75308 -1.76405 2.65762 -0.06257 -1.92433 0.02933 2.58436 0.01655 1.97021 -1.75795 1.90400 -2.42552 0.12950 -2.73820 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-0.00052 -0.00019 0.00033 0.00010 -0.00005 -0.00075 -0.00062 -0.00072 0.00051 0.00070 -0.00033 -0.00020 -0.00003 0.00069 0.00146 -0.00017 0.00030 0.00002 -0.00078 -0.00065 -0.00103 0.00033 -0.00027 -0.00035 -0.00016 -0.00123 -0.00131 -0.00112 -0.00052 -0.00059 -0.00041 0.00133 -0.00101 0.00072 -0.00035 -0.00269 -0.00097 -0.00080 -0.00313 -0.00141 -0.00228 -0.00047 -0.00063 0.00091 0.00088 0.00125 0.00123 0.00088 0.00085 -0.00049 -0.00082 -0.00041 -0.00074 0.00222 -0.00083 0.00020 0.00169 -0.00135 -0.00032 0.00230 -0.00075 0.00028 0.00148 0.00107 0.00096 0.00026 -0.00016 -0.00027 0.00129 0.00087 0.00077 -0.00226 -0.00271 -0.00343 0.00044 0.00092 0.00145 0.00213 0.00206 -0.00214 -0.00184 -0.00165 -0.00525 -0.00379 -0.00526 -0.00013 -0.00150 -0.00027 0.00462 0.00454 0.00325 0.00274 0.00124 0.00135 -0.00166 -0.00147 -0.00225 -0.00193 -0.00175 -0.00253 -0.00251 -0.00190 -0.00170 -0.00283 0.00149 0.00069 0.00164 -0.00003 0.00072 0.00353 0.00276 0.00266 0.00265 0.00065 0.00066 -0.00079 0.00241 -0.00045 0.00290 -0.00023 0.00288 0.00147 0.00082 -0.00026 0.00136 0.00048 -0.00336 -0.00345 -0.00319 -0.00263 0.00120 0.00087 0.00145 0.00124 0.00091 0.00149 0.00144 0.00151 -0.00014 0.00001 0.00003 -0.00004 -0.00000 -0.00001 0.00009 -0.00038 -0.00002 0.00000 -0.00001 -0.00015 -0.00087 0.00067 -0.00007 0.00060 0.00072 0.00062 -0.00008 -0.00005 -0.00008 -0.00046 0.00056 -0.00008 -0.00001 0.00056 -0.00001 -0.00002 0.00164 0.00001 -0.00001 0.00063 -0.00002 0.00001 -0.00150 0.00115 0.00029 -0.00007 -0.00015 -0.00010 0.00006 0.00000 0.00002 0.00030 0.00003 -0.00000 0.00097 -0.00180 0.00180 0.00012 -0.00056 -0.00033 0.00003 0.00002 -0.00037 0.00049 0.00071 -0.00045 0.00010 -0.00010 -0.00002 -0.00105 0.00037 0.00000 -0.00017 -0.00097 0.00020 0.00105 -0.00065 -0.00031 0.00003 0.00029 -0.00005 -0.00009 0.00050 0.00054 -0.00166 0.00006 -0.00097 -0.00011 0.00053 -0.00004 -0.00033 -0.00045 -0.00014 0.00008 -0.00025 0.00005 0.00049 -0.00027 0.00005 -0.00013 -0.00212 0.00173 0.00107 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-0.00225 -0.00193 -0.00175 -0.00253 -0.00251 -0.00190 -0.00170 -0.00283 0.00149 0.00069 0.00164 -0.00003 0.00072 0.00353 0.00276 0.00266 0.00265 0.00065 0.00066 -0.00078 0.00241 -0.00044 0.00290 -0.00022 0.00288 0.00147 0.00082 -0.00026 0.00136 0.00048 -0.00336 -0.00345 -0.00319 -0.00263 0.00120 0.00087 0.00145 0.00124 0.00091 0.00149 3.49219 3.30216 1.86678 1.84370 1.85953 3.36947 1.81767 1.81761 1.88385 3.66502 3.59304 1.84236 1.84484 3.11774 3.16090 3.52123 1.85214 3.30770 3.43778 3.40551 1.88703 1.83829 1.84503 3.14681 3.68342 1.86764 1.81752 3.24192 1.81751 1.86097 3.63576 1.84063 1.83735 3.35372 1.85240 1.86272 3.58634 3.30524 3.37023 1.86584 1.86629 1.83996 1.84356 1.84181 1.83583 3.56692 1.88372 1.81766 1.56381 1.93241 2.42129 1.75395 1.79609 1.84034 1.86866 2.16601 2.20402 1.71547 1.71847 1.68977 1.83511 2.04256 1.87014 2.84365 1.87030 1.85187 1.73638 2.46443 1.76259 1.61679 2.83379 2.16754 1.86427 1.87073 1.83622 1.87460 1.96923 2.82516 2.80853 1.73596 2.15025 1.87254 2.77382 1.86919 2.16691 1.83605 2.78371 1.82576 1.82688 1.84356 2.79397 1.79917 1.69794 1.74836 2.54341 1.93216 1.60823 2.76653 1.91014 1.74570 1.73224 2.39465 1.77823 1.80165 2.75544 1.88249 1.88805 1.82324 2.81493 2.65145 1.92677 1.82289 1.82699 1.60358 1.70320 2.17292 1.97172 2.10522 1.86698 2.68148 3.32129 2.98514 3.02378 3.07412 3.07924 3.03838 3.00187 2.90904 2.90565 2.99845 3.04009 3.01601 3.21980 2.96211 3.26636 3.08102 0.72158 -1.04251 2.62944 1.62817 -0.23342 -2.95342 0.05036 -1.81122 1.75196 -1.76457 2.65702 -0.06298 -1.92300 0.02833 2.58508 0.01620 1.96752 -1.75892 1.90320 -2.42866 0.12809 -2.74048 -0.91671 0.91418 -2.18248 2.17652 0.08846 -1.83573 1.78234 -0.14185 -2.17694 0.22795 2.08918 -1.78912 1.85202 -1.74031 -0.11699 -0.05205 2.63880 -2.02106 -2.56830 0.12255 1.74588 -0.06084 -2.69085 1.77693 2.80869 0.17869 -1.63672 -1.85393 1.79925 -0.01616 2.88475 0.83953 -0.89923 -2.90432 -0.83598 0.90014 -1.16910 1.01583 -0.96599 1.01447 3.05071 -1.13839 2.56293 0.67034 0.80280 -2.89509 -0.95410 -3.06745 1.03091 1.20713 -0.89487 -0.94037 1.09807 0.14229 1.75596 -2.09472 -1.83806 -0.22439 2.20811 -1.11667 3.10741 0.61557 2.87213 1.21278 -2.78823 -0.60914 -3.05192 0.89590 -3.09791 -0.94183 -0.99318 0.94161 -0.86499 1.05694 -0.45451 -2.63452 1.40186 0.76390 2.96931 -0.99091 -1.38155 0.57358 -1.07089 2.88222 0.71068 -0.85604 1.14995 1.00525 -0.99684 1.75902 0.05635 -2.22006 -0.13112 -1.83379 2.17298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004740 0.001219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.212586e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.8343914668 42 42 42 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) -0.0461022683 0.000000 3.411641 0.000000 6.305200 3.877104 0.000000 2.809048 4.577729 8.112405 0.000000 3.553892 5.538293 9.054082 0.961843 0.000000 5.094689 3.886739 3.121994 7.543971 8.443549 0.000000 4.691162 3.599943 3.774230 7.083887 7.971342 0.974934 0.000000 3.020275 4.396045 7.728895 0.996840 1.575297 7.519438 7.170800 0.000000 4.836864 4.272876 3.600684 7.459583 8.318253 0.976251 1.549410 7.435461 0.000000 3.909752 0.984007 3.453779 4.910290 5.856366 4.202458 4.129865 4.530038 4.561527 0.000000 4.438093 1.580316 2.473940 5.784617 6.733567 3.586742 3.699652 5.404081 4.002595 0.980147 0.000000 5.346877 3.110055 0.961874 7.222211 8.160670 2.641098 3.205805 6.868155 3.030796 2.752067 1.801790 0.000000 5.166494 3.198344 1.574202 7.292109 8.230118 1.649915 2.266068 7.066006 2.150660 3.145035 2.303457 0.998616 0.000000 2.788641 4.577490 6.205333 5.496068 6.151761 3.790796 3.354989 5.807354 3.267160 5.204727 5.264133 5.337507 4.705503 0.000000 3.073906 4.222373 5.946510 5.650112 6.363896 3.363155 2.727800 6.004610 3.060276 4.960058 5.003274 5.117390 4.402525 0.972808 0.000000 1.847227 4.180115 6.300167 4.541768 5.190009 4.264607 3.821748 4.856366 3.817432 4.792112 5.011749 5.375453 4.889735 0.976387 1.548582 0.000000 4.061425 3.604277 5.308197 6.199718 7.016450 2.839621 1.879481 6.526655 3.139259 4.456061 4.428388 4.625493 3.848762 2.889182 1.948882 3.215161 0.000000 3.564873 2.858339 5.246558 5.417449 6.258883 3.288989 2.401091 5.735311 3.642442 3.787851 3.938064 4.512937 3.902635 3.161794 2.325535 3.185561 0.988355 0.000000 4.830746 4.336607 6.006552 6.787166 7.562815 3.505973 2.538126 7.198320 3.876409 5.221888 5.208995 5.404030 4.600829 3.576414 2.603644 3.951786 0.961793 1.570698 0.000000 4.813876 3.038976 5.901470 4.115721 4.867555 6.844544 6.635940 3.546241 7.161323 2.694645 3.566236 5.333904 5.832348 7.029864 6.862049 6.340007 6.459551 5.568124 7.091732 0.000000 5.771462 3.737719 6.188861 4.972243 5.660802 7.459691 7.295293 4.376245 7.840642 3.285179 4.033257 5.747488 6.331557 7.931803 7.731699 7.270290 7.203365 6.317309 7.799748 0.961788 0.000000 4.526095 2.232991 4.925791 4.439958 5.291580 5.935797 5.783609 3.912204 6.284432 1.750042 2.588259 4.359164 4.866280 6.467148 6.265107 5.867423 5.789480 4.956052 6.462324 0.984796 1.565837 0.000000 3.895858 3.324974 7.164545 2.874506 3.574863 6.840274 6.255996 3.104504 7.132851 3.835092 4.757031 6.426376 6.484538 6.005668 5.690674 5.285680 5.270273 4.293295 5.660800 2.897547 3.592608 3.167621 0.000000 3.449064 3.739048 7.580269 1.939644 2.603723 7.132303 6.565295 2.304680 7.298398 4.213016 5.151758 6.776101 6.830113 5.810008 5.635562 4.992834 5.548342 4.616106 5.996414 3.222464 4.003344 3.567572 0.974017 0.000000 4.202451 3.116638 6.793278 3.146830 3.877275 6.897335 6.424974 3.064261 7.216930 3.391392 4.347530 6.106622 6.310173 6.424433 6.149625 5.698884 5.698538 4.721723 6.170438 1.963766 2.624996 2.368877 0.972287 1.539997 0.000000 2.718321 3.068070 4.856841 4.000799 4.789976 5.039413 5.096323 3.445181 4.825352 2.792855 3.137866 3.993144 4.306186 4.482309 4.785675 3.841594 5.383262 4.890451 6.305986 3.857525 4.646236 3.393628 4.757361 4.523304 4.467843 0.000000 2.973998 2.206119 4.199928 4.171946 5.050809 4.621586 4.651806 3.645155 4.594759 1.818814 2.224352 3.351509 3.728655 4.639878 4.746033 4.066518 4.978318 4.412867 5.875611 3.206384 3.968233 2.580060 4.291618 4.253375 3.922851 0.980261 0.000000 3.232641 3.501204 4.441269 4.906217 5.673676 4.650671 4.873599 4.390904 4.324789 3.174279 3.221124 3.607209 3.910801 4.394607 4.766935 3.921583 5.459202 5.125805 6.414110 4.662937 5.388136 4.081811 5.632767 5.442000 5.358698 0.985704 1.539653 0.000000 2.731373 1.783064 5.294772 3.970365 4.869696 4.228611 3.574731 4.192432 4.521143 2.739586 3.287249 4.482148 4.224114 3.757698 3.256125 3.319104 2.661229 1.715255 3.252938 3.972556 4.782477 3.494009 2.714875 3.032214 3.063092 3.855281 3.315400 4.375802 0.000000 3.102982 2.182966 5.960367 3.547755 4.409960 5.175224 4.523945 3.816986 5.497498 3.029857 3.761063 5.186063 5.043690 4.576031 4.114787 4.026795 3.510322 2.529671 3.955341 3.522837 4.307903 3.261394 1.774381 2.230133 2.241233 4.222126 3.671287 4.898517 0.987394 0.000000 1.746629 2.172318 5.563486 3.359469 4.248804 4.371819 3.787553 3.606520 4.450365 2.986157 3.555237 4.667197 4.421204 3.149222 2.872084 2.532122 2.927225 2.148579 3.630994 4.142767 5.044021 3.726969 2.926332 2.920089 3.295859 3.281091 2.971339 3.823985 0.987674 1.548152 0.000000 3.761320 4.249355 7.017309 2.656533 3.178571 7.449903 7.295664 1.673139 7.388261 4.008365 4.805729 6.244873 6.662634 6.418902 6.641688 5.539796 7.060050 6.288730 7.834139 2.862499 3.562254 3.207452 3.861431 3.379712 3.395385 2.796898 2.970018 3.714408 4.718237 4.462344 4.243352 0.000000 4.116147 3.808899 6.625098 3.061039 3.683252 7.294531 7.133350 2.179134 7.358132 3.491035 4.337411 5.915773 6.392134 6.690687 6.784300 5.861022 6.930967 6.103821 7.672664 1.923091 2.588664 2.379646 3.443834 3.189058 2.784137 3.022851 2.875606 3.941468 4.471727 4.133551 4.195613 0.973714 0.000000 3.364661 3.920703 6.345834 3.068794 3.689125 6.769802 6.702052 2.183866 6.640041 3.615889 4.289050 5.553243 5.971458 5.839187 6.125582 5.010684 6.652469 5.968652 7.491291 3.167728 3.910566 3.219221 4.270535 3.846984 3.843135 1.898603 2.244410 2.770156 4.535838 4.487531 3.988156 0.975540 1.540741 0.000000 4.428601 4.250526 3.612424 6.551763 7.341427 3.823253 4.364202 6.122954 3.362072 3.926462 3.505970 2.930376 3.126593 4.512052 4.856685 4.417383 5.492547 5.443314 6.436020 6.008463 6.640326 5.249088 6.992303 6.929141 6.750435 2.724750 2.905588 1.783297 5.206987 5.936570 4.797903 5.473865 5.607494 4.534161 0.000000 4.256799 4.443253 3.921556 6.674902 7.453824 3.346114 3.865503 6.380707 2.695161 4.324916 3.907368 3.206350 3.090814 3.793139 4.182146 3.857483 4.990676 5.087350 5.914442 6.542607 7.240551 5.773364 7.152550 7.071214 7.038379 3.177021 3.389632 2.312214 5.113659 5.935639 4.664336 5.969035 6.152666 5.048039 0.974643 0.000000 4.754999 3.836931 2.643288 6.817341 7.669855 3.327960 3.945780 6.385293 3.086986 3.442637 2.833418 1.998847 2.323013 4.804970 4.963392 4.764882 5.245636 5.182773 6.160793 5.738452 6.294942 4.888510 6.854420 6.926775 6.562106 3.017617 2.873007 2.233216 4.998293 5.735114 4.771459 5.683686 5.650553 4.801398 0.971470 1.540709 0.000000 4.356377 5.016343 4.804474 7.115379 7.862365 2.811084 3.139725 7.080822 1.862998 5.244622 4.866212 4.110277 3.521315 2.651521 3.031873 3.166617 4.111040 4.530096 4.915278 7.582174 8.359361 6.814108 7.521034 7.443697 7.637711 4.428140 4.591228 3.793502 5.115552 6.051931 4.675240 7.081033 7.293876 6.247680 2.848345 1.887379 3.146206 0.000000 3.636300 4.768782 5.304850 6.440942 7.156667 3.055026 3.070224 6.519674 2.225696 5.148836 4.937975 4.514086 3.893560 1.665462 2.165583 2.233248 3.568302 3.958191 4.364482 7.327984 8.164775 6.629449 6.931632 6.800352 7.152533 4.279456 4.471880 3.833073 4.551546 5.466800 4.027394 6.735841 6.988739 5.974514 3.342223 2.454251 3.678076 0.996809 0.000000 0.987933 3.164064 5.753460 3.049045 3.833655 4.964010 4.734062 2.928251 4.684994 3.426596 3.912076 4.801551 4.770056 3.225231 3.572541 2.384461 4.476557 3.984806 5.335356 4.416054 5.348047 4.068515 4.145199 3.746671 4.225335 1.748450 2.150323 2.289494 3.040235 3.438845 2.157514 3.217642 3.591262 2.627390 3.657825 3.648698 4.021936 4.154102 3.622887 0.000000 5.090066 5.977078 5.540126 7.858600 8.553625 3.510506 3.869873 7.847194 2.534672 6.198461 5.799532 4.925900 4.328414 3.140786 3.609943 3.754253 4.815033 5.331429 5.537311 8.515539 9.296717 7.758226 8.413287 8.294972 8.557879 5.229953 5.477017 4.543700 6.011329 6.946854 5.539420 7.873475 8.145799 7.022419 3.484857 2.517608 3.866650 0.961863 1.574435 4.925818 0.000000 0.975637 3.868805 7.063933 1.901364 2.589559 6.013995 5.570268 2.272436 5.799037 4.339763 5.012362 6.116259 6.009978 3.625220 3.886556 2.658752 4.775701 4.174092 5.460934 4.674921 5.632071 4.589495 3.519604 2.873354 3.879189 3.126881 3.410710 3.814490 3.099289 3.170680 2.183070 3.359862 3.795593 3.191129 5.212893 5.130565 5.551848 5.313693 4.581805 1.562636 6.020914 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5865,-1.4651,-1.2864;.3684,.559,1.4513;-2.5194,3.1333,1.7076;3.3932,-1.572,-1.2441;4.0635,-2.0203,-1.7683;-3.4973,.2019,1.2629;-3.0371,-.6026,1.5653;3.4756,-.5972,-1.4355;-3.7203,.0318,.3278;.4954,1.5128,1.2454;-.3698,1.9543,1.3764;-2.0955,2.4392,1.194;-2.6473,1.6152,1.3112;-2.0413,-2.3797,-1.1004;-2.0685,-2.5023,-.1358;-1.1027,-2.2121,-1.311;-1.9888,-2.1479,1.779;-1.0361,-1.897,1.8582;-2.1648,-2.817,2.447;3.1844,1.6857,1.2625;3.6218,2.3698,1.778;2.2146,1.8129,1.3763;3.1909,-1.1923,1.5981;3.4109,-1.478,.6932;3.3774,-.2381,1.606;.564,1.2419,-1.5334;.5664,1.4212,-.5697;-.3096,1.594,-1.824;.4813,-1.2204,1.4319;1.4252,-1.3351,1.6983;.5026,-1.367,.4554;3.3556,1.0691,-1.5276;3.4415,1.4255,-.6255;2.4441,1.2943,-1.7926;-2.0189,2.0903,-1.7146;-2.6038,1.3123,-1.7645;-2.1188,2.4156,-.8046;-3.5974,-.2715,-1.5062;-3.0256,-1.087,-1.4664;.55,-.5064,-1.5225;-4.3446,-.4798,-2.0749;1.5098,-1.7372,-1.4457; 0.4321368 0.2441871 0.2282931 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= 476 RedAO= T EigKep= 1.97D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69777910701 -1070.69777911 1 1.067227677354e+03 -5.134038171508e+03 1.695324425848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.23D+01 1.21D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 3.01D+00 1.79D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.63D-02 1.45D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.34D-05 9.70D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.10D-07 2.77D-05. 77 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.99D-11 5.15D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.79D-14 2.25D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.14D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 712 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.771 -0.820 122.937 0.436 1.154 117.504 149.675 -1.251 147.555 0.749 1.849 143.686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14159.600S Tue Nov 5 00:26:09 2024 -19.15031 -19.14880 -19.14133 -19.13979 -19.13823 -19.13344 -19.13025 -19.12886 -19.12176 -19.12151 -19.12080 -19.11987 -19.11824 -19.11034 -1.04474 -1.04033 -1.03413 -1.03318 -1.02970 -1.02653 -1.01804 -1.01673 -1.01085 -1.00728 -1.00609 -1.00358 -0.99831 -0.99218 -0.57127 -0.56833 -0.55669 -0.55622 -0.55373 -0.54670 -0.54317 -0.53831 -0.53569 -0.53290 -0.53040 -0.52819 -0.52382 -0.52243 -0.45775 -0.45359 -0.43831 -0.43198 -0.42791 -0.42007 -0.41441 -0.40906 -0.40397 -0.39739 -0.38732 -0.38560 -0.37822 -0.36255 -0.34720 -0.34582 -0.33838 -0.33665 -0.33598 -0.33466 -0.33210 -0.33065 -0.32335 -0.32179 -0.31998 -0.31948 -0.31339 -0.30527 -0.01288 0.00787 0.01865 0.02441 0.03124 0.05452 0.06276 0.07303 0.08081 0.08547 0.09034 0.09499 0.09984 0.10816 0.11283 0.11920 0.12071 0.13080 0.13675 0.13946 0.14446 0.14797 0.15160 0.15977 0.16550 0.16837 0.17101 0.17574 0.18266 0.18356 0.19112 0.19254 0.19755 0.20635 0.21166 0.21599 0.21904 0.22062 0.22465 0.22822 0.23102 0.23178 0.23431 0.23933 0.24379 0.24522 0.24718 0.25435 0.25639 0.25938 0.26392 0.26524 0.26796 0.26988 0.27281 0.27523 0.27731 0.28264 0.28581 0.28646 0.29131 0.29715 0.30027 0.30533 0.30977 0.32086 0.32683 0.33642 0.35297 0.36230 0.40316 0.40968 0.41549 0.42624 0.44182 0.44464 0.45103 0.46126 0.46709 0.48051 0.49936 0.50710 0.51274 0.51746 0.53036 0.53368 0.53917 0.54441 0.55257 0.55712 0.55973 0.56582 0.57086 0.57779 0.58247 0.58585 0.59547 0.60555 0.61219 0.61985 0.63227 0.63379 0.63889 0.64699 0.65557 0.65788 0.66183 0.67992 0.68498 0.69299 0.70624 0.72918 0.91619 0.92797 0.93838 0.94566 0.95296 0.95814 0.96158 0.96612 0.97246 0.98525 0.99062 0.99737 1.00205 1.01007 1.02060 1.02379 1.02964 1.03476 1.04182 1.04281 1.05011 1.05499 1.05580 1.06004 1.06285 1.06968 1.07619 1.07953 1.09081 1.09527 1.09837 1.10373 1.11333 1.12084 1.12559 1.13245 1.13632 1.14657 1.15583 1.17651 1.19424 1.22640 1.23009 1.25239 1.25788 1.26171 1.27065 1.28044 1.28928 1.29694 1.30538 1.31151 1.31438 1.32604 1.33079 1.34108 1.34524 1.35743 1.37528 1.37613 1.38103 1.38371 1.41179 1.41589 1.42057 1.43208 1.43377 1.44415 1.45704 1.46245 1.46697 1.47627 1.48979 1.49764 1.49991 1.50532 1.52387 1.53361 1.54428 1.54943 1.55966 1.57189 1.57417 1.59240 1.59676 1.62036 1.62413 1.62834 1.63149 1.63938 1.65762 1.67121 1.67552 1.68403 1.69185 1.71185 1.72126 1.73096 1.73525 1.74917 1.76493 1.77641 1.78138 1.78451 1.79215 1.80211 1.80575 1.81525 1.83279 1.85724 1.86227 1.88779 2.02237 2.02518 2.03339 2.03610 2.03687 2.16849 2.17996 2.19774 2.20251 2.21254 2.24358 2.24877 2.26393 2.27060 2.28393 2.30530 2.31151 2.31490 2.33696 2.34438 2.35220 2.37076 2.37900 2.39549 2.40492 2.42309 2.43579 2.49476 2.50015 2.50665 2.51134 2.51473 2.52184 2.61412 2.62314 2.63092 2.63246 2.65191 2.66926 2.68256 2.70062 2.71018 2.71603 2.72811 2.74293 2.75579 2.79167 2.80700 2.81816 2.82077 2.83569 2.84012 2.86035 2.87938 2.89819 2.91641 3.05501 3.06017 3.06508 3.07313 3.07656 3.08263 3.10184 3.10541 3.11396 3.11800 3.12235 3.12851 3.13248 3.13374 3.13514 3.13854 3.14006 3.14730 3.14846 3.15836 3.16222 3.16941 3.18605 3.19091 3.20005 3.20741 3.21534 3.23439 3.29699 3.30414 3.30856 3.31226 3.31423 3.32020 3.33824 3.34755 3.35298 3.35587 3.35908 3.36313 3.37679 3.40877 3.66083 3.66839 3.67938 3.69895 3.70570 3.71752 3.72552 3.73892 3.74484 3.75110 3.75952 3.76128 3.77742 3.81141 3.88425 3.89369 3.89958 3.90474 3.91196 3.91398 3.91701 3.92434 3.93053 3.94215 3.96073 3.97816 3.98191 4.01650 4.99039 4.99476 4.99976 5.00981 5.01394 5.01746 5.01998 5.02671 5.03072 5.04947 5.08475 5.09761 5.10585 5.14219 5.37152 5.38375 5.39898 5.40950 5.41688 5.42156 5.45652 5.45897 5.47478 5.47716 5.49851 5.51117 5.52428 5.53869 5.62893 5.63417 5.65267 5.65966 5.66154 5.66717 5.67574 5.69087 5.69794 5.70685 5.72903 5.73548 5.75289 5.75631 49.89692 49.89787 49.90826 49.91269 49.91458 49.92408 49.93478 49.94282 49.94513 49.94758 49.95152 49.95690 49.96349 49.97819 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 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 H H -0.761873 0.370871 0.303446 -0.756161 0.312034 -0.672101 0.371687 0.391505 0.348519 -0.793538 0.442077 -0.764813 0.417167 -0.659615 0.340066 0.374603 -0.737890 0.382938 0.313555 -0.720581 0.316671 0.366411 -0.628093 0.337837 0.329671 -0.856783 0.358538 0.475979 -0.830203 0.446024 0.375461 -0.616115 0.336924 0.332087 -0.653218 0.366813 0.327504 -0.765956 0.405967 0.385633 0.303613 0.383339 -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 O O O O O O O O O O O O O O 0.007099 -0.052621 0.048106 0.019410 -0.044200 0.055054 -0.041397 -0.037499 0.039414 -0.022266 -0.008718 0.052896 0.041100 -0.056376 0.00000 -8.44395212e-02 2.56842447e-03 1.00690993e+00 1.33770795e+02 -8.19847925e-01 1.22936887e+02 4.35733068e-01 1.15447261e+00 1.17504484e+02 -3.0972 -1.9416 -0.0003 0.0003 0.0008 3.0244 51.2293 53.3486 54.0707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2292 53.3483 54.0701 64.3970 68.0777 70.6105 78.3914 80.7347 81.7967 95.8986 102.0888 105.8584 106.5667 142.0560 156.5284 158.6459 161.5699 163.9183 172.7339 183.5321 187.8806 193.2136 200.9545 207.4792 215.2221 223.8503 233.4242 238.7694 260.8874 287.9113 292.8844 298.1286 302.5390 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF9/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF9 gas 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1300.8343914668 42 42 42 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) -0.0461022683 0.000000 3.411641 0.000000 6.305200 3.877104 0.000000 2.809048 4.577729 8.112405 0.000000 3.553892 5.538293 9.054082 0.961843 0.000000 5.094689 3.886739 3.121994 7.543971 8.443549 0.000000 4.691162 3.599943 3.774230 7.083887 7.971342 0.974934 0.000000 3.020275 4.396045 7.728895 0.996840 1.575297 7.519438 7.170800 0.000000 4.836864 4.272876 3.600684 7.459583 8.318253 0.976251 1.549410 7.435461 0.000000 3.909752 0.984007 3.453779 4.910290 5.856366 4.202458 4.129865 4.530038 4.561527 0.000000 4.438093 1.580316 2.473940 5.784617 6.733567 3.586742 3.699652 5.404081 4.002595 0.980147 0.000000 5.346877 3.110055 0.961874 7.222211 8.160670 2.641098 3.205805 6.868155 3.030796 2.752067 1.801790 0.000000 5.166494 3.198344 1.574202 7.292109 8.230118 1.649915 2.266068 7.066006 2.150660 3.145035 2.303457 0.998616 0.000000 2.788641 4.577490 6.205333 5.496068 6.151761 3.790796 3.354989 5.807354 3.267160 5.204727 5.264133 5.337507 4.705503 0.000000 3.073906 4.222373 5.946510 5.650112 6.363896 3.363155 2.727800 6.004610 3.060276 4.960058 5.003274 5.117390 4.402525 0.972808 0.000000 1.847227 4.180115 6.300167 4.541768 5.190009 4.264607 3.821748 4.856366 3.817432 4.792112 5.011749 5.375453 4.889735 0.976387 1.548582 0.000000 4.061425 3.604277 5.308197 6.199718 7.016450 2.839621 1.879481 6.526655 3.139259 4.456061 4.428388 4.625493 3.848762 2.889182 1.948882 3.215161 0.000000 3.564873 2.858339 5.246558 5.417449 6.258883 3.288989 2.401091 5.735311 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2.897547 3.592608 3.167621 0.000000 3.449064 3.739048 7.580269 1.939644 2.603723 7.132303 6.565295 2.304680 7.298398 4.213016 5.151758 6.776101 6.830113 5.810008 5.635562 4.992834 5.548342 4.616106 5.996414 3.222464 4.003344 3.567572 0.974017 0.000000 4.202451 3.116638 6.793278 3.146830 3.877275 6.897335 6.424974 3.064261 7.216930 3.391392 4.347530 6.106622 6.310173 6.424433 6.149625 5.698884 5.698538 4.721723 6.170438 1.963766 2.624996 2.368877 0.972287 1.539997 0.000000 2.718321 3.068070 4.856841 4.000799 4.789976 5.039413 5.096323 3.445181 4.825352 2.792855 3.137866 3.993144 4.306186 4.482309 4.785675 3.841594 5.383262 4.890451 6.305986 3.857525 4.646236 3.393628 4.757361 4.523304 4.467843 0.000000 2.973998 2.206119 4.199928 4.171946 5.050809 4.621586 4.651806 3.645155 4.594759 1.818814 2.224352 3.351509 3.728655 4.639878 4.746033 4.066518 4.978318 4.412867 5.875611 3.206384 3.968233 2.580060 4.291618 4.253375 3.922851 0.980261 0.000000 3.232641 3.501204 4.441269 4.906217 5.673676 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7.847194 2.534672 6.198461 5.799532 4.925900 4.328414 3.140786 3.609943 3.754253 4.815033 5.331429 5.537311 8.515539 9.296717 7.758226 8.413287 8.294972 8.557879 5.229953 5.477017 4.543700 6.011329 6.946854 5.539420 7.873475 8.145799 7.022419 3.484857 2.517608 3.866650 0.961863 1.574435 4.925818 0.000000 0.975637 3.868805 7.063933 1.901364 2.589559 6.013995 5.570268 2.272436 5.799037 4.339763 5.012362 6.116259 6.009978 3.625220 3.886556 2.658752 4.775701 4.174092 5.460934 4.674921 5.632071 4.589495 3.519604 2.873354 3.879189 3.126881 3.410710 3.814490 3.099289 3.170680 2.183070 3.359862 3.795593 3.191129 5.212893 5.130565 5.551848 5.313693 4.581805 1.562636 6.020914 0.000000 H28O14 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 0 223.99160000000003 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0.4321368 0.2441871 0.2282931 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= 476 RedAO= T EigKep= 1.97D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69777910703 -1070.69777911 1 1.067227682840e+03 -5.134038173786e+03 1.695324422641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT126.300S Tue Nov 5 00:26:25 2024 -19.15031 -19.14880 -19.14133 -19.13979 -19.13823 -19.13344 -19.13025 -19.12886 -19.12176 -19.12151 -19.12080 -19.11987 -19.11824 -19.11034 -1.04474 -1.04033 -1.03413 -1.03318 -1.02970 -1.02653 -1.01804 -1.01673 -1.01085 -1.00728 -1.00609 -1.00358 -0.99831 -0.99218 -0.57127 -0.56833 -0.55669 -0.55622 -0.55373 -0.54670 -0.54317 -0.53831 -0.53569 -0.53290 -0.53040 -0.52819 -0.52382 -0.52243 -0.45775 -0.45359 -0.43831 -0.43198 -0.42791 -0.42007 -0.41441 -0.40906 -0.40397 -0.39739 -0.38732 -0.38560 -0.37822 -0.36255 -0.34720 -0.34582 -0.33838 -0.33665 -0.33598 -0.33466 -0.33210 -0.33065 -0.32335 -0.32179 -0.31998 -0.31948 -0.31339 -0.30527 -0.01288 0.00787 0.01865 0.02441 0.03124 0.05452 0.06276 0.07303 0.08081 0.08547 0.09034 0.09499 0.09984 0.10816 0.11283 0.11920 0.12071 0.13080 0.13675 0.13946 0.14446 0.14797 0.15160 0.15977 0.16550 0.16837 0.17101 0.17574 0.18266 0.18356 0.19112 0.19254 0.19755 0.20635 0.21166 0.21599 0.21904 0.22062 0.22465 0.22822 0.23102 0.23178 0.23431 0.23933 0.24379 0.24522 0.24718 0.25435 0.25639 0.25938 0.26392 0.26524 0.26796 0.26988 0.27281 0.27523 0.27731 0.28264 0.28581 0.28646 0.29131 0.29715 0.30027 0.30533 0.30977 0.32086 0.32683 0.33642 0.35297 0.36230 0.40316 0.40968 0.41549 0.42624 0.44182 0.44464 0.45103 0.46126 0.46709 0.48051 0.49936 0.50710 0.51274 0.51746 0.53036 0.53368 0.53917 0.54441 0.55257 0.55712 0.55973 0.56582 0.57086 0.57779 0.58247 0.58585 0.59547 0.60555 0.61219 0.61985 0.63227 0.63379 0.63889 0.64699 0.65557 0.65788 0.66183 0.67992 0.68498 0.69299 0.70624 0.72918 0.91619 0.92797 0.93838 0.94566 0.95296 0.95814 0.96158 0.96612 0.97246 0.98525 0.99062 0.99737 1.00205 1.01007 1.02060 1.02379 1.02964 1.03476 1.04182 1.04281 1.05011 1.05499 1.05580 1.06004 1.06285 1.06968 1.07619 1.07953 1.09081 1.09527 1.09837 1.10373 1.11333 1.12084 1.12559 1.13245 1.13632 1.14657 1.15583 1.17651 1.19424 1.22640 1.23009 1.25239 1.25788 1.26171 1.27065 1.28044 1.28928 1.29694 1.30538 1.31151 1.31438 1.32604 1.33079 1.34108 1.34524 1.35743 1.37528 1.37613 1.38103 1.38371 1.41179 1.41589 1.42057 1.43208 1.43377 1.44415 1.45704 1.46245 1.46697 1.47627 1.48979 1.49764 1.49991 1.50532 1.52387 1.53361 1.54428 1.54943 1.55966 1.57189 1.57417 1.59240 1.59676 1.62036 1.62413 1.62834 1.63149 1.63938 1.65762 1.67121 1.67552 1.68403 1.69185 1.71185 1.72126 1.73096 1.73525 1.74917 1.76493 1.77641 1.78138 1.78451 1.79215 1.80211 1.80575 1.81525 1.83279 1.85724 1.86227 1.88779 2.02237 2.02518 2.03339 2.03610 2.03687 2.16849 2.17996 2.19774 2.20251 2.21254 2.24358 2.24877 2.26393 2.27060 2.28393 2.30530 2.31151 2.31490 2.33696 2.34438 2.35220 2.37076 2.37900 2.39549 2.40492 2.42309 2.43579 2.49476 2.50015 2.50665 2.51134 2.51473 2.52184 2.61412 2.62314 2.63092 2.63246 2.65191 2.66926 2.68256 2.70062 2.71018 2.71603 2.72811 2.74293 2.75579 2.79167 2.80700 2.81816 2.82077 2.83569 2.84012 2.86035 2.87938 2.89819 2.91641 3.05501 3.06017 3.06508 3.07313 3.07656 3.08263 3.10184 3.10541 3.11396 3.11800 3.12235 3.12851 3.13248 3.13374 3.13514 3.13854 3.14006 3.14730 3.14846 3.15836 3.16222 3.16941 3.18605 3.19091 3.20005 3.20741 3.21534 3.23439 3.29699 3.30414 3.30856 3.31226 3.31423 3.32020 3.33824 3.34755 3.35298 3.35587 3.35908 3.36313 3.37679 3.40877 3.66083 3.66839 3.67938 3.69895 3.70570 3.71752 3.72552 3.73892 3.74484 3.75110 3.75952 3.76128 3.77742 3.81141 3.88425 3.89369 3.89958 3.90474 3.91196 3.91398 3.91701 3.92434 3.93053 3.94215 3.96073 3.97816 3.98191 4.01650 4.99039 4.99476 4.99976 5.00981 5.01394 5.01746 5.01998 5.02671 5.03072 5.04947 5.08475 5.09761 5.10585 5.14219 5.37152 5.38375 5.39898 5.40950 5.41688 5.42156 5.45652 5.45897 5.47478 5.47716 5.49851 5.51116 5.52428 5.53869 5.62893 5.63417 5.65267 5.65966 5.66154 5.66717 5.67574 5.69087 5.69794 5.70685 5.72903 5.73548 5.75289 5.75631 49.89692 49.89787 49.90826 49.91269 49.91458 49.92408 49.93478 49.94282 49.94513 49.94758 49.95152 49.95690 49.96349 49.97819 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 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 H H -0.761873 0.370871 0.303446 -0.756161 0.312034 -0.672101 0.371687 0.391505 0.348519 -0.793539 0.442077 -0.764813 0.417167 -0.659615 0.340066 0.374603 -0.737890 0.382938 0.313555 -0.720581 0.316671 0.366411 -0.628093 0.337837 0.329671 -0.856782 0.358538 0.475978 -0.830203 0.446024 0.375461 -0.616116 0.336924 0.332087 -0.653218 0.366813 0.327504 -0.765956 0.405967 0.385633 0.303613 0.383339 -0.00000 -0.2146 0.0065 2.5593 2.5683 -86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026 2.8624 1.2857 -4.1481 2.5161 -2.1429 11.0026 -3.4708 18.5713 16.2180 7.8923 -3.5766 -28.9514 -16.5916 -14.3273 59.7700 39.5469 -3338.7738 -1459.1094 -1212.0357 7.9226 151.5218 -15.7561 55.5255 -24.4923 42.8430 -730.9888 -739.4998 -414.2135 211.3103 -128.8515 49.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6977791 RMSD=2.078e-09 Dipole=-0.0151803,0.2537055,0.9779608 Quadrupole=-1.3030584,2.3050547,-1.0019963,1.1681532,7.9179208,-3.5162619 PG=C01 [X(H28O14)] 0 -1.4847902392 -0.0539011817 -1.3883591561 0 0.2167984072 -0.3389162932 1.5548795307 0 3.8628941634 0.9572899787 1.7952420885 0 -2.9694575022 -2.4067123306 -1.0000359883 0 -3.6590600256 -2.8631947592 -1.4911710095 0 1.8320692072 3.1194191511 0.8216949758 0 0.8890436807 3.163624351 1.0650963191 0 -2.1539460733 -2.9785292063 -1.04073692 0 1.8499865145 3.2230184367 -0.1488780658 0 0.9928575002 -0.9416583117 1.5028876556 0 1.7961937121 -0.3856772588 1.5817821058 0 3.0816303679 0.8320620268 1.248299791 0 2.6335290951 1.7216210389 1.1767188434 0 -0.9876887007 2.6753067201 -1.6726719519 0 -1.1372611956 2.9320575933 -0.7463553689 0 -1.2946826716 1.7505327899 -1.7349515959 0 -0.9820368668 3.0408555029 1.1932863466 0 -1.2408600473 2.1165873567 1.4290502876 0 -1.5142894366 3.6332258354 1.7325913984 0 -0.1894407608 -3.3318673843 1.8904228693 0 0.1567666333 -3.9415657553 2.5487874752 0 0.3942508498 -2.5387051209 1.895006763 0 -2.7072907945 -1.8997875036 1.817246613 0 -3.0105800339 -2.1159761281 0.9172541572 0 -1.9728790487 -2.5150556982 1.9828542745 0 0.8874853401 -1.3743505923 -1.2542326587 0 0.9850572572 -1.2876132998 -0.2827040625 0 1.6422735514 -0.8447753689 -1.6027389562 0 -1.3804631772 0.4118262306 1.300992582 0 -1.9628131362 -0.2960713536 1.6680021409 0 -1.4606259487 0.2867858174 0.3245507912 0 -0.6446558328 -3.6892412454 -0.9129618596 0 -0.4312544705 -3.7701742171 0.0336261334 0 0.0173889693 -3.0618346987 -1.2589902061 0 2.912284355 0.4063619243 -1.6460403966 0 2.5302867247 1.2721036241 -1.8794890327 0 3.1901420356 0.5013893158 -0.7200172428 0 1.6340510316 2.9303077939 -1.9760221821 0 0.6416809278 2.8363581051 -1.9775972777 0 -0.6218408558 -0.5239196451 -1.4904049704 0 1.8568382897 3.5690401233 -2.659810602 0 -2.1684043249 -0.7458815216 -1.463868349 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-.0539,-1.3884;.2168,-.3389,1.5549;3.8629,.9573,1.7952;-2.9695,-2.4067,-1;-3.6591,-2.8632,-1.4912;1.8321,3.1194,.8217;.889,3.1636,1.0651;-2.1539,-2.9785,-1.0407;1.85,3.223,-.1489;.9929,-.9417,1.5029;1.7962,-.3857,1.5818;3.0816,.8321,1.2483;2.6335,1.7216,1.1767;-.9877,2.6753,-1.6727;-1.1373,2.9321,-.7464;-1.2947,1.7505,-1.735;-.982,3.0409,1.1933;-1.2409,2.1166,1.429;-1.5143,3.6332,1.7326;-.1894,-3.3319,1.8904;.1568,-3.9416,2.5488;.3943,-2.5387,1.895;-2.7073,-1.8998,1.8172;-3.0106,-2.116,.9173;-1.9729,-2.5151,1.9829;.8875,-1.3744,-1.2542;.9851,-1.2876,-.2827;1.6423,-.8448,-1.6027;-1.3805,.4118,1.301;-1.9628,-.2961,1.668;-1.4606,.2868,.3246;-.6447,-3.6892,-.913;-.4313,-3.7702,.0336;.0174,-3.0618,-1.259;2.9123,.4064,-1.646;2.5303,1.2721,-1.8795;3.1901,.5014,-.72;1.6341,2.9303,-1.976;.6417,2.8364,-1.9776;-.6218,-.5239,-1.4904;1.8568,3.569,-2.6598;-2.1684,-.7459,-1.4639; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF9/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 14H2O CONF9 gas 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1300.8343914668 42 42 42 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) -0.0461022683 0.000000 3.411641 0.000000 6.305200 3.877104 0.000000 2.809048 4.577729 8.112405 0.000000 3.553892 5.538293 9.054082 0.961843 0.000000 5.094689 3.886739 3.121994 7.543971 8.443549 0.000000 4.691162 3.599943 3.774230 7.083887 7.971342 0.974934 0.000000 3.020275 4.396045 7.728895 0.996840 1.575297 7.519438 7.170800 0.000000 4.836864 4.272876 3.600684 7.459583 8.318253 0.976251 1.549410 7.435461 0.000000 3.909752 0.984007 3.453779 4.910290 5.856366 4.202458 4.129865 4.530038 4.561527 0.000000 4.438093 1.580316 2.473940 5.784617 6.733567 3.586742 3.699652 5.404081 4.002595 0.980147 0.000000 5.346877 3.110055 0.961874 7.222211 8.160670 2.641098 3.205805 6.868155 3.030796 2.752067 1.801790 0.000000 5.166494 3.198344 1.574202 7.292109 8.230118 1.649915 2.266068 7.066006 2.150660 3.145035 2.303457 0.998616 0.000000 2.788641 4.577490 6.205333 5.496068 6.151761 3.790796 3.354989 5.807354 3.267160 5.204727 5.264133 5.337507 4.705503 0.000000 3.073906 4.222373 5.946510 5.650112 6.363896 3.363155 2.727800 6.004610 3.060276 4.960058 5.003274 5.117390 4.402525 0.972808 0.000000 1.847227 4.180115 6.300167 4.541768 5.190009 4.264607 3.821748 4.856366 3.817432 4.792112 5.011749 5.375453 4.889735 0.976387 1.548582 0.000000 4.061425 3.604277 5.308197 6.199718 7.016450 2.839621 1.879481 6.526655 3.139259 4.456061 4.428388 4.625493 3.848762 2.889182 1.948882 3.215161 0.000000 3.564873 2.858339 5.246558 5.417449 6.258883 3.288989 2.401091 5.735311 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5865,-1.4651,-1.2864;.3684,.559,1.4513;-2.5194,3.1333,1.7076;3.3932,-1.572,-1.2441;4.0635,-2.0203,-1.7683;-3.4973,.2019,1.2629;-3.0371,-.6026,1.5653;3.4756,-.5972,-1.4355;-3.7203,.0318,.3278;.4954,1.5128,1.2454;-.3698,1.9543,1.3764;-2.0955,2.4392,1.194;-2.6473,1.6152,1.3112;-2.0413,-2.3797,-1.1004;-2.0685,-2.5023,-.1358;-1.1027,-2.2121,-1.311;-1.9888,-2.1479,1.779;-1.0361,-1.897,1.8582;-2.1648,-2.817,2.447;3.1844,1.6857,1.2625;3.6218,2.3698,1.778;2.2146,1.8129,1.3763;3.1909,-1.1923,1.5981;3.4109,-1.478,.6932;3.3774,-.2381,1.606;.564,1.2419,-1.5334;.5664,1.4212,-.5697;-.3096,1.594,-1.824;.4813,-1.2204,1.4319;1.4252,-1.3351,1.6983;.5026,-1.367,.4554;3.3556,1.0691,-1.5276;3.4415,1.4255,-.6255;2.4441,1.2943,-1.7926;-2.0189,2.0903,-1.7146;-2.6038,1.3123,-1.7645;-2.1188,2.4156,-.8046;-3.5974,-.2715,-1.5062;-3.0256,-1.087,-1.4664;.55,-.5064,-1.5225;-4.3446,-.4798,-2.0749;1.5098,-1.7372,-1.4457; 0.4321368 0.2441871 0.2282931 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= 476 RedAO= T EigKep= 1.97D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69777910703 -1070.69777911 1 1.067227682840e+03 -5.134038173786e+03 1.695324422641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT11744.700S Tue Nov 5 00:54:29 2024 -19.15031 -19.14880 -19.14133 -19.13979 -19.13823 -19.13344 -19.13025 -19.12886 -19.12176 -19.12151 -19.12080 -19.11987 -19.11824 -19.11034 -1.04474 -1.04033 -1.03413 -1.03318 -1.02970 -1.02653 -1.01804 -1.01673 -1.01085 -1.00728 -1.00609 -1.00358 -0.99831 -0.99218 -0.57127 -0.56833 -0.55669 -0.55622 -0.55373 -0.54670 -0.54317 -0.53831 -0.53569 -0.53290 -0.53040 -0.52819 -0.52382 -0.52243 -0.45775 -0.45359 -0.43831 -0.43198 -0.42791 -0.42007 -0.41441 -0.40906 -0.40397 -0.39739 -0.38732 -0.38560 -0.37822 -0.36255 -0.34720 -0.34582 -0.33838 -0.33665 -0.33598 -0.33466 -0.33210 -0.33065 -0.32335 -0.32179 -0.31998 -0.31948 -0.31339 -0.30527 -0.01288 0.00787 0.01865 0.02441 0.03124 0.05452 0.06276 0.07303 0.08081 0.08547 0.09034 0.09499 0.09984 0.10816 0.11283 0.11920 0.12071 0.13080 0.13675 0.13946 0.14446 0.14797 0.15160 0.15977 0.16550 0.16837 0.17101 0.17574 0.18266 0.18356 0.19112 0.19254 0.19755 0.20635 0.21166 0.21599 0.21904 0.22062 0.22465 0.22822 0.23102 0.23178 0.23431 0.23933 0.24379 0.24522 0.24718 0.25435 0.25639 0.25938 0.26392 0.26524 0.26796 0.26988 0.27281 0.27523 0.27731 0.28264 0.28581 0.28646 0.29131 0.29715 0.30027 0.30533 0.30977 0.32086 0.32683 0.33642 0.35297 0.36230 0.40316 0.40968 0.41549 0.42624 0.44182 0.44464 0.45103 0.46126 0.46709 0.48051 0.49936 0.50710 0.51274 0.51746 0.53036 0.53368 0.53917 0.54441 0.55257 0.55712 0.55973 0.56582 0.57086 0.57779 0.58247 0.58585 0.59547 0.60555 0.61219 0.61985 0.63227 0.63379 0.63889 0.64699 0.65557 0.65788 0.66183 0.67992 0.68498 0.69299 0.70624 0.72918 0.91619 0.92797 0.93838 0.94566 0.95296 0.95814 0.96158 0.96612 0.97246 0.98525 0.99062 0.99737 1.00205 1.01007 1.02060 1.02379 1.02964 1.03476 1.04182 1.04281 1.05011 1.05499 1.05580 1.06004 1.06285 1.06968 1.07619 1.07953 1.09081 1.09527 1.09837 1.10373 1.11333 1.12084 1.12559 1.13245 1.13632 1.14657 1.15583 1.17651 1.19424 1.22640 1.23009 1.25239 1.25788 1.26171 1.27065 1.28044 1.28928 1.29694 1.30538 1.31151 1.31438 1.32604 1.33079 1.34108 1.34524 1.35743 1.37528 1.37613 1.38103 1.38371 1.41179 1.41589 1.42057 1.43208 1.43377 1.44415 1.45704 1.46245 1.46697 1.47627 1.48979 1.49764 1.49991 1.50532 1.52387 1.53361 1.54428 1.54943 1.55966 1.57189 1.57417 1.59240 1.59676 1.62036 1.62413 1.62834 1.63149 1.63938 1.65762 1.67121 1.67552 1.68403 1.69185 1.71185 1.72126 1.73096 1.73525 1.74917 1.76493 1.77641 1.78138 1.78451 1.79215 1.80211 1.80575 1.81525 1.83279 1.85724 1.86227 1.88779 2.02237 2.02518 2.03339 2.03610 2.03687 2.16849 2.17996 2.19774 2.20251 2.21254 2.24358 2.24877 2.26393 2.27060 2.28393 2.30530 2.31151 2.31490 2.33696 2.34438 2.35220 2.37076 2.37900 2.39549 2.40492 2.42309 2.43579 2.49476 2.50015 2.50665 2.51134 2.51473 2.52184 2.61412 2.62314 2.63092 2.63246 2.65191 2.66926 2.68256 2.70062 2.71018 2.71603 2.72811 2.74293 2.75579 2.79167 2.80700 2.81816 2.82077 2.83569 2.84012 2.86035 2.87938 2.89819 2.91641 3.05501 3.06017 3.06508 3.07313 3.07656 3.08263 3.10184 3.10541 3.11396 3.11800 3.12235 3.12851 3.13248 3.13374 3.13514 3.13854 3.14006 3.14730 3.14846 3.15836 3.16222 3.16941 3.18605 3.19091 3.20005 3.20741 3.21534 3.23439 3.29699 3.30414 3.30856 3.31226 3.31423 3.32020 3.33824 3.34755 3.35298 3.35587 3.35908 3.36313 3.37679 3.40877 3.66083 3.66839 3.67938 3.69895 3.70570 3.71752 3.72552 3.73892 3.74484 3.75110 3.75952 3.76128 3.77742 3.81141 3.88425 3.89369 3.89958 3.90474 3.91196 3.91398 3.91701 3.92434 3.93053 3.94215 3.96073 3.97816 3.98191 4.01650 4.99039 4.99476 4.99976 5.00981 5.01394 5.01746 5.01998 5.02671 5.03072 5.04947 5.08475 5.09761 5.10585 5.14219 5.37152 5.38375 5.39898 5.40950 5.41688 5.42156 5.45652 5.45897 5.47478 5.47716 5.49851 5.51116 5.52428 5.53869 5.62893 5.63417 5.65267 5.65966 5.66154 5.66717 5.67574 5.69087 5.69794 5.70685 5.72903 5.73548 5.75289 5.75631 49.89692 49.89787 49.90826 49.91269 49.91458 49.92408 49.93478 49.94282 49.94513 49.94758 49.95152 49.95690 49.96349 49.97819 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 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 H H -0.761873 0.370871 0.303446 -0.756161 0.312034 -0.672101 0.371687 0.391505 0.348519 -0.793539 0.442077 -0.764813 0.417167 -0.659615 0.340066 0.374603 -0.737890 0.382938 0.313555 -0.720581 0.316671 0.366411 -0.628093 0.337837 0.329671 -0.856782 0.358538 0.475978 -0.830203 0.446024 0.375461 -0.616116 0.336924 0.332087 -0.653218 0.366813 0.327504 -0.765956 0.405967 0.385633 0.303613 0.383339 -0.00000 -0.2146 0.0065 2.5593 2.5683 -86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026 2.8624 1.2857 -4.1481 2.5161 -2.1429 11.0026 -3.4708 18.5713 16.2180 7.8923 -3.5766 -28.9514 -16.5916 -14.3273 59.7700 39.5469 -3338.7738 -1459.1094 -1212.0357 7.9226 151.5218 -15.7561 55.5255 -24.4923 42.8430 -730.9888 -739.4998 -414.2135 211.3103 -128.8515 49.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6977791 RMSD=2.078e-09 Dipole=-0.0151803,0.2537055,0.9779608 Quadrupole=-1.3030584,2.3050547,-1.0019963,1.1681532,7.9179208,-3.5162619 PG=C01 [X(H28O14)] 0 -1.4847902392 -0.0539011817 -1.3883591561 0 0.2167984072 -0.3389162932 1.5548795307 0 3.8628941634 0.9572899787 1.7952420885 0 -2.9694575022 -2.4067123306 -1.0000359883 0 -3.6590600256 -2.8631947592 -1.4911710095 0 1.8320692072 3.1194191511 0.8216949758 0 0.8890436807 3.163624351 1.0650963191 0 -2.1539460733 -2.9785292063 -1.04073692 0 1.8499865145 3.2230184367 -0.1488780658 0 0.9928575002 -0.9416583117 1.5028876556 0 1.7961937121 -0.3856772588 1.5817821058 0 3.0816303679 0.8320620268 1.248299791 0 2.6335290951 1.7216210389 1.1767188434 0 -0.9876887007 2.6753067201 -1.6726719519 0 -1.1372611956 2.9320575933 -0.7463553689 0 -1.2946826716 1.7505327899 -1.7349515959 0 -0.9820368668 3.0408555029 1.1932863466 0 -1.2408600473 2.1165873567 1.4290502876 0 -1.5142894366 3.6332258354 1.7325913984 0 -0.1894407608 -3.3318673843 1.8904228693 0 0.1567666333 -3.9415657553 2.5487874752 0 0.3942508498 -2.5387051209 1.895006763 0 -2.7072907945 -1.8997875036 1.817246613 0 -3.0105800339 -2.1159761281 0.9172541572 0 -1.9728790487 -2.5150556982 1.9828542745 0 0.8874853401 -1.3743505923 -1.2542326587 0 0.9850572572 -1.2876132998 -0.2827040625 0 1.6422735514 -0.8447753689 -1.6027389562 0 -1.3804631772 0.4118262306 1.300992582 0 -1.9628131362 -0.2960713536 1.6680021409 0 -1.4606259487 0.2867858174 0.3245507912 0 -0.6446558328 -3.6892412454 -0.9129618596 0 -0.4312544705 -3.7701742171 0.0336261334 0 0.0173889693 -3.0618346987 -1.2589902061 0 2.912284355 0.4063619243 -1.6460403966 0 2.5302867247 1.2721036241 -1.8794890327 0 3.1901420356 0.5013893158 -0.7200172428 0 1.6340510316 2.9303077939 -1.9760221821 0 0.6416809278 2.8363581051 -1.9775972777 0 -0.6218408558 -0.5239196451 -1.4904049704 0 1.8568382897 3.5690401233 -2.659810602 0 -2.1684043249 -0.7458815216 -1.463868349 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-.0539,-1.3884;.2168,-.3389,1.5549;3.8629,.9573,1.7952;-2.9695,-2.4067,-1;-3.6591,-2.8632,-1.4912;1.8321,3.1194,.8217;.889,3.1636,1.0651;-2.1539,-2.9785,-1.0407;1.85,3.223,-.1489;.9929,-.9417,1.5029;1.7962,-.3857,1.5818;3.0816,.8321,1.2483;2.6335,1.7216,1.1767;-.9877,2.6753,-1.6727;-1.1373,2.9321,-.7464;-1.2947,1.7505,-1.735;-.982,3.0409,1.1933;-1.2409,2.1166,1.429;-1.5143,3.6332,1.7326;-.1894,-3.3319,1.8904;.1568,-3.9416,2.5488;.3943,-2.5387,1.895;-2.7073,-1.8998,1.8172;-3.0106,-2.116,.9173;-1.9729,-2.5151,1.9829;.8875,-1.3744,-1.2542;.9851,-1.2876,-.2827;1.6423,-.8448,-1.6027;-1.3805,.4118,1.301;-1.9628,-.2961,1.668;-1.4606,.2868,.3246;-.6447,-3.6892,-.913;-.4313,-3.7702,.0336;.0174,-3.0618,-1.259;2.9123,.4064,-1.646;2.5303,1.2721,-1.8795;3.1901,.5014,-.72;1.6341,2.9303,-1.976;.6417,2.8364,-1.9776;-.6218,-.5239,-1.4904;1.8568,3.569,-2.6598;-2.1684,-.7459,-1.4639; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF9/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF9 gas 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1300.8343914668 42 42 42 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) -0.0461022683 0.000000 3.411641 0.000000 6.305200 3.877104 0.000000 2.809048 4.577729 8.112405 0.000000 3.553892 5.538293 9.054082 0.961843 0.000000 5.094689 3.886739 3.121994 7.543971 8.443549 0.000000 4.691162 3.599943 3.774230 7.083887 7.971342 0.974934 0.000000 3.020275 4.396045 7.728895 0.996840 1.575297 7.519438 7.170800 0.000000 4.836864 4.272876 3.600684 7.459583 8.318253 0.976251 1.549410 7.435461 0.000000 3.909752 0.984007 3.453779 4.910290 5.856366 4.202458 4.129865 4.530038 4.561527 0.000000 4.438093 1.580316 2.473940 5.784617 6.733567 3.586742 3.699652 5.404081 4.002595 0.980147 0.000000 5.346877 3.110055 0.961874 7.222211 8.160670 2.641098 3.205805 6.868155 3.030796 2.752067 1.801790 0.000000 5.166494 3.198344 1.574202 7.292109 8.230118 1.649915 2.266068 7.066006 2.150660 3.145035 2.303457 0.998616 0.000000 2.788641 4.577490 6.205333 5.496068 6.151761 3.790796 3.354989 5.807354 3.267160 5.204727 5.264133 5.337507 4.705503 0.000000 3.073906 4.222373 5.946510 5.650112 6.363896 3.363155 2.727800 6.004610 3.060276 4.960058 5.003274 5.117390 4.402525 0.972808 0.000000 1.847227 4.180115 6.300167 4.541768 5.190009 4.264607 3.821748 4.856366 3.817432 4.792112 5.011749 5.375453 4.889735 0.976387 1.548582 0.000000 4.061425 3.604277 5.308197 6.199718 7.016450 2.839621 1.879481 6.526655 3.139259 4.456061 4.428388 4.625493 3.848762 2.889182 1.948882 3.215161 0.000000 3.564873 2.858339 5.246558 5.417449 6.258883 3.288989 2.401091 5.735311 3.642442 3.787851 3.938064 4.512937 3.902635 3.161794 2.325535 3.185561 0.988355 0.000000 4.830746 4.336607 6.006552 6.787166 7.562815 3.505973 2.538126 7.198320 3.876409 5.221888 5.208995 5.404030 4.600829 3.576414 2.603644 3.951786 0.961793 1.570698 0.000000 4.813876 3.038976 5.901470 4.115721 4.867555 6.844544 6.635940 3.546241 7.161323 2.694645 3.566236 5.333904 5.832348 7.029864 6.862049 6.340007 6.459551 5.568124 7.091732 0.000000 5.771462 3.737719 6.188861 4.972243 5.660802 7.459691 7.295293 4.376245 7.840642 3.285179 4.033257 5.747488 6.331557 7.931803 7.731699 7.270290 7.203365 6.317309 7.799748 0.961788 0.000000 4.526095 2.232991 4.925791 4.439958 5.291580 5.935797 5.783609 3.912204 6.284432 1.750042 2.588259 4.359164 4.866280 6.467148 6.265107 5.867423 5.789480 4.956052 6.462324 0.984796 1.565837 0.000000 3.895858 3.324974 7.164545 2.874506 3.574863 6.840274 6.255996 3.104504 7.132851 3.835092 4.757031 6.426376 6.484538 6.005668 5.690674 5.285680 5.270273 4.293295 5.660800 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7.847194 2.534672 6.198461 5.799532 4.925900 4.328414 3.140786 3.609943 3.754253 4.815033 5.331429 5.537311 8.515539 9.296717 7.758226 8.413287 8.294972 8.557879 5.229953 5.477017 4.543700 6.011329 6.946854 5.539420 7.873475 8.145799 7.022419 3.484857 2.517608 3.866650 0.961863 1.574435 4.925818 0.000000 0.975637 3.868805 7.063933 1.901364 2.589559 6.013995 5.570268 2.272436 5.799037 4.339763 5.012362 6.116259 6.009978 3.625220 3.886556 2.658752 4.775701 4.174092 5.460934 4.674921 5.632071 4.589495 3.519604 2.873354 3.879189 3.126881 3.410710 3.814490 3.099289 3.170680 2.183070 3.359862 3.795593 3.191129 5.212893 5.130565 5.551848 5.313693 4.581805 1.562636 6.020914 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5865,-1.4651,-1.2864;.3684,.559,1.4513;-2.5194,3.1333,1.7076;3.3932,-1.572,-1.2441;4.0635,-2.0203,-1.7683;-3.4973,.2019,1.2629;-3.0371,-.6026,1.5653;3.4756,-.5972,-1.4355;-3.7203,.0318,.3278;.4954,1.5128,1.2454;-.3698,1.9543,1.3764;-2.0955,2.4392,1.194;-2.6473,1.6152,1.3112;-2.0413,-2.3797,-1.1004;-2.0685,-2.5023,-.1358;-1.1027,-2.2121,-1.311;-1.9888,-2.1479,1.779;-1.0361,-1.897,1.8582;-2.1648,-2.817,2.447;3.1844,1.6857,1.2625;3.6218,2.3698,1.778;2.2146,1.8129,1.3763;3.1909,-1.1923,1.5981;3.4109,-1.478,.6932;3.3774,-.2381,1.606;.564,1.2419,-1.5334;.5664,1.4212,-.5697;-.3096,1.594,-1.824;.4813,-1.2204,1.4319;1.4252,-1.3351,1.6983;.5026,-1.367,.4554;3.3556,1.0691,-1.5276;3.4415,1.4255,-.6255;2.4441,1.2943,-1.7926;-2.0189,2.0903,-1.7146;-2.6038,1.3123,-1.7645;-2.1188,2.4156,-.8046;-3.5974,-.2715,-1.5062;-3.0256,-1.087,-1.4664;.55,-.5064,-1.5225;-4.3446,-.4798,-2.0749;1.5098,-1.7372,-1.4457; 0.4321368 0.2441871 0.2282931 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= 798 RedAO= T EigKep= 1.10D-04 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 861 858 858 858 861 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70908627345 -1070.73802483620 -0.028938562756 -1070.73819191401 -0.000167077810 -1070.73830570182 -0.000113787812 -1070.73832175260 -0.000016050776 -1070.73832252740 -0.000000774800 -1070.73832258700 -0.000000059604 -1070.73832259904 -0.000000012039 -1070.73832259904 0.000000000000 -1070.73832259912 -0.000000000081 -1070.73832260 10 1.067113286213e+03 -5.134243552052e+03 1.695603654042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.94082 1.95566 1.99017 2.00626 2.00765 2.02031 2.03487 2.04239 2.05589 2.06406 2.07157 2.07737 2.08968 2.11784 2.12379 2.13833 2.14231 2.16158 2.17280 2.20119 2.21013 2.21975 2.23052 2.25419 2.25796 2.27483 2.28339 2.29781 2.31289 2.35810 2.36182 2.37506 2.68574 2.69949 2.70594 2.71520 2.71982 2.72534 2.74036 2.75986 2.76505 2.77112 2.78940 2.80550 2.82411 2.83514 2.85598 2.87504 2.88408 2.89501 2.89763 2.93698 2.96256 2.96971 2.99943 3.01967 3.04103 3.06988 3.08562 3.09198 3.12296 3.13965 3.15494 3.16478 3.18245 3.18755 3.19332 3.20160 3.21595 3.22071 3.22710 3.24130 3.25070 3.25477 3.27081 3.27932 3.28800 3.28982 3.30506 3.31965 3.32645 3.33782 3.34696 3.35440 3.35881 3.36193 3.37208 3.37676 3.38557 3.39284 3.40041 3.40636 3.41483 3.41935 3.42563 3.42917 3.43079 3.43671 3.44064 3.44694 3.45261 3.45297 3.45696 3.46676 3.47107 3.47439 3.47727 3.48454 3.48893 3.49319 3.49727 3.50562 3.50589 3.50820 3.51532 3.52768 3.54064 3.55040 3.55504 3.55731 3.57218 3.57480 3.58766 3.59141 3.60564 3.61179 3.63396 3.64714 3.68168 3.70549 3.80811 3.81209 3.81571 3.82908 3.83757 3.89096 3.90651 3.92634 3.93025 3.93841 3.95543 3.97334 3.99661 4.02290 4.03464 4.04301 4.04910 4.05389 4.05997 4.09880 4.10671 4.11204 4.11729 4.12527 4.14638 4.15070 4.16918 4.17409 4.17901 4.18154 4.19435 4.21143 4.22432 4.23152 4.25201 4.26552 4.27611 4.28830 4.29858 4.30034 4.31315 4.31841 4.32877 4.33361 4.33743 4.34289 4.34920 4.35750 4.37045 4.37774 4.39312 4.40615 4.41476 4.43413 4.45724 4.47885 4.63046 4.63644 4.63940 4.64600 4.64924 4.69631 4.71627 4.71808 4.72851 4.73838 4.75306 4.76090 4.76240 4.77414 4.82647 4.83484 4.83979 4.84955 4.85418 4.85973 4.86163 4.87243 4.88208 4.89482 4.90841 4.92088 4.92557 4.94634 5.05879 5.07813 5.08364 5.09952 5.10437 5.10754 5.11446 5.12866 5.13917 5.14398 5.15175 5.16387 5.16825 5.17421 5.18566 5.19860 5.19908 5.21600 5.22341 5.22526 5.24090 5.25049 5.25305 5.25565 5.26284 5.26962 5.27847 5.28247 5.28653 5.29101 5.29957 5.30376 5.30747 5.31400 5.32166 5.33363 5.33568 5.34183 5.34749 5.35642 5.35810 5.36213 5.37039 5.37875 5.37952 5.38525 5.39004 5.39572 5.40051 5.40665 5.41280 5.42218 5.42569 5.42959 5.44545 5.44676 5.45060 5.46118 5.46363 5.47419 5.48075 5.49780 5.50336 5.51108 5.51924 5.52286 5.53029 5.53925 5.54065 5.55101 5.55663 5.56655 5.57473 5.58062 5.58604 5.59226 5.59428 5.59742 5.60360 5.60789 5.61225 5.61536 5.62347 5.62800 5.63739 5.64035 5.64860 5.65579 5.67216 5.69580 5.71838 5.72524 5.74033 5.74702 5.74821 5.75482 5.76339 5.77418 5.78670 5.79111 5.82719 5.84216 5.84452 5.85234 5.85948 5.87209 5.87990 5.89690 5.91020 5.91903 5.93924 5.96568 6.91814 6.92582 6.93194 6.95470 6.97541 6.98027 6.98480 6.99433 6.99835 7.00656 7.01118 7.01292 7.01804 7.02573 7.02667 7.03370 7.05706 7.06108 7.07398 7.07868 7.08649 7.09590 7.10776 7.13457 7.13943 7.15037 7.16198 7.20596 14.34827 14.35137 14.35342 14.35936 14.36541 14.37076 14.37696 14.38051 14.38991 14.39190 14.39431 14.39971 14.40332 14.40673 14.40985 14.41077 14.41480 14.41916 14.42124 14.42650 14.43034 14.43365 14.43523 14.44022 14.44859 14.45202 14.45311 14.46084 14.46353 14.46441 14.47337 14.48116 14.48408 14.48747 14.49163 14.50200 14.50533 14.51219 14.52038 14.53938 14.55163 14.56425 14.66195 14.66248 14.66636 14.66895 14.67088 14.68470 14.68646 14.69203 14.69250 14.69488 14.69882 14.70113 14.71231 14.72675 15.03356 15.03631 15.03848 15.03966 15.04068 15.07615 15.07942 15.08098 15.08253 15.08612 15.08695 15.09190 15.09949 15.10965 50.00421 50.01236 50.01826 50.03114 50.04087 50.05112 50.05750 50.06394 50.07350 50.08321 50.09854 50.10095 50.12077 50.13694 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 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 H H -0.753579 0.375881 0.264863 -0.732869 0.270923 -0.728122 0.367511 0.459898 0.363498 -0.797185 0.416491 -0.754832 0.493844 -0.694142 0.331238 0.366090 -0.699972 0.429579 0.272988 -0.669868 0.275037 0.385080 -0.616455 0.318073 0.306578 -0.829157 0.418183 0.426374 -0.867446 0.397179 0.476126 -0.641408 0.327737 0.306855 -0.656334 0.363936 0.308542 -0.758072 0.483829 0.395438 0.260543 0.337126 -0.00000 -0.1993 -0.0124 2.4205 2.4288 -85.7340 -87.3942 -92.5684 2.3798 -1.9675 10.4357 2.8315 1.1713 -4.0029 2.3798 -1.9675 10.4357 -2.9518 17.8212 15.0784 7.4750 -3.7920 -27.8376 -16.0166 -13.8270 57.3934 37.8705 -3319.2704 -1452.0048 -1204.8384 10.4423 145.3162 -17.3355 54.7350 -22.2725 37.3148 -726.2720 -730.0043 -409.6294 203.9428 -123.6005 47.0543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7383226 RMSD=1.129e-09 Dipole=-0.0213849,0.2422036,0.924093 Quadrupole=-1.2346819,2.2213452,-0.9866633,1.1608701,7.4789526,-3.3900462 PG=C01 [X(H28O14)] 0 -1.4847902392 -0.0539011817 -1.3883591561 0 0.2167984072 -0.3389162932 1.5548795307 0 3.8628941634 0.9572899787 1.7952420885 0 -2.9694575022 -2.4067123306 -1.0000359883 0 -3.6590600256 -2.8631947592 -1.4911710095 0 1.8320692072 3.1194191511 0.8216949758 0 0.8890436807 3.163624351 1.0650963191 0 -2.1539460733 -2.9785292063 -1.04073692 0 1.8499865145 3.2230184367 -0.1488780658 0 0.9928575002 -0.9416583117 1.5028876556 0 1.7961937121 -0.3856772588 1.5817821058 0 3.0816303679 0.8320620268 1.248299791 0 2.6335290951 1.7216210389 1.1767188434 0 -0.9876887007 2.6753067201 -1.6726719519 0 -1.1372611956 2.9320575933 -0.7463553689 0 -1.2946826716 1.7505327899 -1.7349515959 0 -0.9820368668 3.0408555029 1.1932863466 0 -1.2408600473 2.1165873567 1.4290502876 0 -1.5142894366 3.6332258354 1.7325913984 0 -0.1894407608 -3.3318673843 1.8904228693 0 0.1567666333 -3.9415657553 2.5487874752 0 0.3942508498 -2.5387051209 1.895006763 0 -2.7072907945 -1.8997875036 1.817246613 0 -3.0105800339 -2.1159761281 0.9172541572 0 -1.9728790487 -2.5150556982 1.9828542745 0 0.8874853401 -1.3743505923 -1.2542326587 0 0.9850572572 -1.2876132998 -0.2827040625 0 1.6422735514 -0.8447753689 -1.6027389562 0 -1.3804631772 0.4118262306 1.300992582 0 -1.9628131362 -0.2960713536 1.6680021409 0 -1.4606259487 0.2867858174 0.3245507912 0 -0.6446558328 -3.6892412454 -0.9129618596 0 -0.4312544705 -3.7701742171 0.0336261334 0 0.0173889693 -3.0618346987 -1.2589902061 0 2.912284355 0.4063619243 -1.6460403966 0 2.5302867247 1.2721036241 -1.8794890327 0 3.1901420356 0.5013893158 -0.7200172428 0 1.6340510316 2.9303077939 -1.9760221821 0 0.6416809278 2.8363581051 -1.9775972777 0 -0.6218408558 -0.5239196451 -1.4904049704 0 1.8568382897 3.5690401233 -2.659810602 0 -2.1684043249 -0.7458815216 -1.463868349