Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF3 gas EM64L-G16RevC.01 5-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:1.9324,-3.2742,-.2386;-1.0321,-3.1913,1.2517;2.7101,-1.6186,.1471;-2.1706,2.242,1.2884;-2.1132,1.29,1.0763;-.3866,-.1838,-1.8846;-.7841,-.1913,-.978;-1.3933,2.3962,1.852;-.9556,.4256,-2.4089;-1.8045,-3.0467,.6374;-2.5177,-3.6065,.9483;2.8754,-.7172,.4704;2.7136,-.1283,-.2854;1.1791,3.2232,-.064;1.5403,2.4892,-.5943;.326,3.4381,-.4736;-1.561,3.4731,-.9131;-1.8567,3.0158,-.0684;-1.9685,4.3412,-.9129;.7866,-.358,2.0543;1.607,-.4465,1.4997;.7874,.5528,2.3973;.3594,-3.2372,2.1107;1.0289,-3.3763,1.4172;.5202,-2.3352,2.4263;-1.8955,1.7464,-3.0036;-1.796,2.4322,-2.3108;-2.8335,1.5546,-3.0468;.4789,2.4128,2.3311;.8507,3.0061,2.9857;.8177,2.7219,1.4448;-.1939,-2.9916,-1.7535;-.274,-2.0534,-2.0036;-.896,-3.136,-1.0997;1.9403,.9803,-1.5532;2.3648,1.1057,-2.4037;1.0688,.5289,-1.7297;-1.4013,-.3131,.5779;-1.7891,-1.2056,.6464;1.1683,-3.1791,-.8728;-.5754,-.3478,1.1342;2.4528,-4.0195,-.5426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520698/Gau-3509575.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520698/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF3/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 CONF3 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 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8694 1.889 0.9976 0.9585 0.9975 1.6359 0.9718 0.977 0.9724 1.5932 1.8235 0.99 0.9849 1.8767 1.6279 1.6783 1.9326 1.7267 0.9585 1.9623 1.8412 0.9717 1.6558 0.9749 0.9704 1.6305 1.832 1.9378 1.005 0.959 1.7585 0.9943 0.9733 1.6437 1.8866 0.9738 0.969 0.9799 0.9583 0.9585 0.9979 0.9743 0.9702 1.6329 0.9588 0.9972 0.9756 0.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 24 24 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 93.7827 111.4277 121.8861 101.3041 119.7222 106.7584 163.9303 103.4954 106.0698 105.0221 159.862 105.0844 94.2842 105.9681 128.121 107.2314 112.8603 156.8334 106.969 100.3751 97.7837 127.232 126.0609 92.6314 105.9708 103.1843 104.8828 105.2348 110.7348 105.3004 162.8959 95.0306 115.4761 107.4394 106.6617 111.0614 118.6305 106.2078 111.837 101.0819 155.5269 102.4042 106.6201 104.5261 160.9544 103.6845 113.2799 105.7414 99.1289 123.3972 96.4005 121.524 106.3211 106.4394 104.8765 108.5159 102.8935 161.4392 157.6407 116.9533 105.9444 106.8096 109.4588 129.0488 101.6391 106.1184 102.432 104.9736 156.6166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 20 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 41 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 38 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8651 167.6693 170.4699 175.4841 175.4074 172.3962 180.4965 179.3326 173.2563 181.2918 187.83 180.9915 173.7543 178.1225 183.8935 175.2879 176.8673 187.0765 184.933 178.7112 181.0852 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 24 40 42 3 40 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 25 34 40 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 38 3 3 3 24 24 24 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 24 24 33 33 34 34 39 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 13 21 38 38 29 29 7 39 41 32 32 32 22 30 31 32 32 32 38 38 38 22 41 22 41 8 22 30 8 22 30 36 37 36 37 17 17 18 19 27 9 28 9 28 9 28 29 29 5 7 39 5 7 39 8 30 31 1 1 6 6 10 10 10 10 10 -35.9955 67.7127 -164.7741 81.1919 -31.5503 -148.4677 5.2876 -104.4202 102.1593 -7.5485 -132.6253 117.6668 -88.044 154.2165 21.3728 20.1948 -97.5447 129.6116 50.1037 -61.8817 156.3041 44.3187 -58.8085 -170.7939 -48.9277 -174.678 62.3157 -63.4346 -150.0345 84.2152 -34.6513 108.7101 -142.0934 -165.8266 -22.4652 86.7313 79.7464 -136.8922 -27.6957 130.6036 -121.3186 -4.5089 103.5689 -97.5694 10.5084 -99.2224 10.7416 -45.7994 64.4755 56.8447 -54.2031 -60.3412 167.9197 47.4707 -28.0755 -141.0616 81.2523 -67.1121 155.1353 40.6121 -39.1094 -159.8923 59.3 49.3207 166.9613 -51.5294 -175.3804 -65.7199 -65.4916 44.1689 -102.7142 -2.5344 130.7497 9.4028 109.5826 -117.1334 82.7742 -34.9478 -167.0182 75.2598 89.9833 -27.0771 16.6657 127.8133 -97.275 45.4605 162.9831 -55.8013 61.7213 -179.836 -62.3134 82.6438 -34.2062 -122.0336 -9.1574 101.8503 -9.6728 103.2035 -145.7888 53.9548 -167.2302 -45.5252 35.9802 -75.0905 53.8813 -55.5359 -75.4919 37.9544 -165.8818 61.202 -46.8125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1305.7747196924 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= 1.35D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 21 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00147 0.00307 0.00457 0.00553 0.00576 0.00653 0.00668 0.00677 0.00727 0.00836 0.00916 0.00989 0.01097 0.01230 0.01336 0.01683 0.01761 0.01911 0.02131 0.02249 0.02461 0.02533 0.02751 0.02940 0.03035 0.03288 0.03311 0.03506 0.03546 0.03967 0.04073 0.04185 0.04300 0.04393 0.04513 0.04557 0.04691 0.04840 0.04913 0.04956 0.05056 0.05172 0.05235 0.05311 0.05349 0.05409 0.05552 0.05743 0.05776 0.05839 0.05978 0.06104 0.06194 0.06341 0.06390 0.06722 0.06849 0.07031 0.07146 0.07296 0.07439 0.07627 0.07768 0.07905 0.08124 0.08207 0.08247 0.08263 0.08497 0.08609 0.08913 0.09067 0.09358 0.09648 0.09944 0.10106 0.10419 0.11004 0.11324 0.11431 0.12120 0.12773 0.13044 0.13576 0.14425 0.14978 0.15455 0.16256 0.18540 0.20414 0.25591 0.39213 0.40803 0.43638 0.44805 0.45465 0.46083 0.46996 0.47288 0.47699 0.48296 0.49067 0.49373 0.49528 0.49688 0.50527 0.51624 0.51799 0.52046 0.52062 0.52888 0.53274 0.53923 0.55706 0.55786 0.55804 0.55834 0.55887 0.56529 -2.85556602e-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 A89 A90 A91 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 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0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.415695e-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 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8667 1.9046 0.9968 0.9617 0.9978 1.6691 0.9747 0.9787 0.9747 1.6334 1.8311 0.9882 0.9818 1.885 1.6831 1.7287 1.9239 1.7749 0.9615 1.9235 1.8657 0.974 1.6944 0.9764 0.9737 1.6734 1.8543 1.9182 1.0034 0.9622 1.7867 0.9926 0.975 1.7014 1.8865 0.9752 0.9741 0.9813 0.9611 0.9618 0.9965 0.9761 0.9739 1.6718 0.9621 0.9949 0.9762 0.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 24 24 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 91.5958 108.8158 122.6488 100.2049 123.8369 107.0273 163.7058 104.0018 108.4851 107.8739 160.0905 105.3552 92.6865 107.9224 131.3984 106.4927 110.1183 157.6188 107.4669 100.4502 96.8919 127.8227 128.2546 89.5798 106.1361 105.69 107.9816 105.7375 116.2948 108.5776 162.8905 93.6503 117.5692 104.3097 106.8167 112.1637 119.4666 106.4265 110.4811 102.923 155.718 105.3018 109.4773 104.8844 160.1257 106.633 123.5662 106.5871 97.5838 125.9741 95.0489 122.5184 103.9881 106.8512 105.3067 112.9534 105.4639 160.5953 159.2425 118.5165 103.9398 106.9172 106.9167 130.0867 100.3461 107.2581 104.2097 105.2168 156.0114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6646 167.8486 170.2958 172.9458 174.381 169.8928 178.6156 178.9545 171.527 182.4048 190.2293 181.6609 169.6159 177.967 184.5418 172.7752 180.856 189.406 187.7454 176.4714 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 24 40 42 3 40 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 25 34 40 33 40 5 7 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 3 3 3 24 24 24 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 24 24 33 33 34 34 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 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-177.5679 -45.0201 80.4372 -35.7889 -120.0872 -10.23 103.1549 -7.3738 102.4833 -144.1317 53.2378 -164.7942 -43.9234 34.9859 -80.5076 56.5239 -58.066 -85.6943 33.9906 -162.9033 65.8165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0458309659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.9324,-3.2743,-.2386;-1.0321,-3.1913,1.2517;2.7101,-1.6186,.1471;-2.1706,2.242,1.2884;-2.1132,1.29,1.0763;-.3866,-.1838,-1.8846;-.7841,-.1912,-.978;-1.3933,2.3962,1.852;-.9556,.4256,-2.4089;-1.8045,-3.0467,.6374;-2.5177,-3.6065,.9483;2.8754,-.7172,.4704;2.7136,-.1283,-.2854;1.1791,3.2232,-.064;1.5403,2.4892,-.5943;.326,3.438,-.4736;-1.561,3.4731,-.9131;-1.8567,3.0158,-.0684;-1.9685,4.3412,-.9129;.7866,-.358,2.0543;1.607,-.4465,1.4997;.7874,.5528,2.3973;.3594,-3.2372,2.1107;1.0289,-3.3763,1.4172;.5202,-2.3352,2.4263;-1.8955,1.7464,-3.0036;-1.7961,2.4322,-2.3108;-2.8334,1.5546,-3.0468;.4789,2.4128,2.3311;.8507,3.0061,2.9857;.8177,2.7219,1.4448;-.1939,-2.9916,-1.7535;-.274,-2.0534,-2.0036;-.896,-3.136,-1.0997;1.9402,.9803,-1.5532;2.3648,1.1057,-2.4037;1.0688,.5289,-1.7297;-1.4013,-.3131,.5779;-1.7891,-1.2056,.6464;1.1683,-3.1791,-.8728;-.5754,-.3478,1.1342;2.4528,-4.0195,-.5426; 0.000000 3.319058 0.000000 1.869397 4.206781 0.000000 7.042410 5.551421 6.326736 0.000000 6.239307 4.613235 5.708563 0.977003 0.000000 4.199787 4.392938 3.971908 4.374349 3.730970 0.000000 4.175078 3.746101 3.938593 3.602694 2.860189 0.989952 0.000000 6.898185 5.631193 5.988566 0.972442 1.530886 4.651062 3.882644 0.000000 5.171075 5.146653 4.914185 4.294830 3.772789 0.984900 1.567644 4.714946 0.000000 3.844961 0.997457 4.760371 5.341210 4.369832 4.070262 3.435753 5.591900 4.696574 0.000000 4.617660 1.572136 5.650058 5.868651 4.914865 4.927601 4.287149 6.173547 5.474368 0.958462 0.000000 2.816098 4.690417 0.971796 5.906610 5.411337 4.058490 3.970703 5.461138 4.926757 5.230307 6.136950 0.000000 3.241874 5.076901 1.551847 5.652450 5.211907 3.488852 3.566192 5.273346 4.275419 5.457311 6.402085 0.971700 0.000000 6.543322 6.911287 5.082488 3.743229 3.984535 4.168216 4.043270 3.312466 4.228738 6.978943 7.831700 4.323173 3.692711 0.000000 5.787746 6.503319 4.335012 4.168497 4.192522 3.538809 3.568627 3.820949 3.712264 6.584192 7.483634 3.632787 2.885004 0.974932 0.000000 6.905863 6.983486 5.624850 3.281445 3.600802 3.951796 3.828640 3.074133 3.802989 6.915600 7.728759 4.965552 4.295894 0.970427 1.545783 0.000000 7.627957 7.027089 6.729888 2.594880 3.004676 3.961837 3.746358 2.972165 3.448394 6.706065 7.382431 6.257321 5.624583 2.879470 3.269207 1.937783 0.000000 7.345159 6.399282 6.509958 1.593155 2.086718 3.961985 3.501855 2.070482 3.605443 6.103711 6.732415 6.051309 5.551561 3.042838 3.477568 2.259754 1.004967 0.000000 8.582943 7.893065 7.650604 3.048418 3.645152 4.891041 4.685078 3.429125 4.312303 7.550595 8.181132 7.138911 6.503215 3.446413 3.980332 2.504649 0.958977 1.575513 0.000000 3.882618 3.461067 2.987681 4.011459 3.475870 4.113630 3.419037 3.518303 4.854883 3.993798 4.763840 2.645951 3.039809 4.179296 3.961094 4.583976 5.384610 4.782859 6.203023 0.000000 3.335207 3.815753 2.102373 4.641424 4.127330 3.936594 3.452717 4.148100 4.754412 4.375260 5.225202 1.655770 2.124205 4.011830 3.606608 4.541416 5.587533 5.142324 6.444099 0.994256 0.000000 4.785932 4.317538 3.670793 3.582344 3.271487 4.500643 3.796836 2.907068 5.114118 4.771998 5.506668 3.112144 3.372043 3.652714 3.642294 4.096310 5.000180 4.374661 5.736245 0.973263 1.573526 0.000000 2.827462 1.635908 3.464195 6.090885 5.261167 5.083476 4.486108 5.905387 5.964223 2.624764 3.124992 3.920579 4.576955 6.865675 6.442289 7.158093 7.606499 6.982809 8.484861 2.911211 3.117313 3.824830 0.000000 1.889008 2.075814 2.743891 6.466713 5.635917 4.805946 4.378140 6.275127 5.747294 2.957109 3.584827 3.372981 4.035694 6.765335 6.221892 7.106638 7.684491 7.168845 8.600741 3.094280 2.987435 4.056684 0.973849 0.000000 3.158699 2.126510 3.240873 5.430133 4.679754 4.902483 4.229272 5.135879 5.760131 3.018379 3.609670 3.462691 4.127282 6.126280 5.782694 6.463549 7.015623 6.364482 7.868796 2.029411 2.367878 2.900489 0.969026 1.536484 0.000000 6.892436 6.575264 6.516275 4.329226 4.111070 2.693459 3.015437 4.924606 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1.774909 6.243745 6.929080 6.397775 5.669797 4.401983 4.181920 3.661446 2.758128 3.246062 3.380354 6.212127 6.181052 6.259883 7.567711 7.490816 7.260287 0.000000 7.323047 6.870692 6.644960 3.685777 3.675828 3.077704 3.183803 4.273769 2.260641 6.416792 7.112858 6.334178 5.632295 3.770622 3.748778 2.926775 1.786695 2.356197 2.410274 5.911340 5.953190 5.815112 7.570603 7.571109 7.149340 0.981347 0.000000 7.726286 7.141106 7.383931 4.768625 4.580044 3.408436 3.672636 5.500627 2.441417 6.509719 7.094874 7.253108 6.560812 5.261999 5.108755 4.463507 3.239622 3.667921 3.697325 6.907594 6.956523 6.968148 8.101491 8.078509 7.846741 0.961140 1.557355 0.000000 6.504881 5.958339 5.180453 2.849498 3.125219 5.161882 4.519588 1.923946 5.473843 6.243324 6.973710 4.422683 4.407338 2.661265 3.216451 3.067128 4.064457 3.481991 4.561389 2.804114 3.180533 1.886529 5.574789 5.852332 4.650090 5.987176 5.297236 6.682954 0.000000 7.237665 6.769702 5.822822 3.567380 3.972008 6.086501 5.472709 2.607813 6.381311 7.110995 7.815448 5.003705 5.034727 3.144365 3.797689 3.620418 4.685761 4.155284 5.043104 3.505092 3.839617 2.536716 6.255210 6.545576 5.298888 6.804746 6.063921 7.500482 0.961819 0.000000 6.393439 6.224922 4.952586 2.998074 3.280653 4.686191 4.198425 2.243204 4.936211 6.447373 7.249674 4.143412 3.925603 1.673368 2.280619 2.187823 3.510219 3.144392 4.050786 3.103945 3.218383 2.336825 5.898306 6.033758 5.021946 5.374578 4.689850 6.140589 0.996471 1.572806 0.000000 2.660579 3.096764 3.676021 6.301202 5.412151 2.824274 2.941833 6.525521 3.600354 2.855120 3.589379 4.333916 4.258875 6.450069 5.764603 6.480020 6.723415 6.494543 7.666557 4.702277 4.477610 5.525759 3.846393 3.399436 4.221969 5.318472 5.798081 5.745878 6.811403 7.721272 6.605239 0.000000 3.165522 3.553086 3.700003 5.698688 4.867133 1.884981 2.168961 5.968741 2.639096 3.230606 4.036434 4.180725 3.910205 5.706537 5.021797 5.662076 5.856649 5.708712 6.795733 4.550552 4.311191 5.261038 4.299679 3.912487 4.476288 4.368319 4.861418 4.840832 6.326790 7.253986 6.021618 0.976058 0.000000 3.025200 2.321965 4.080574 5.954015 5.011304 3.113226 2.938000 6.219592 3.838960 1.923466 2.625340 4.687767 4.722182 6.634214 6.060377 6.620440 6.706251 6.349126 7.629671 4.505570 4.484932 5.337530 3.404575 3.186591 3.836685 5.484030 5.888770 5.827890 6.667335 7.585520 6.588487 0.973931 1.550203 0.000000 4.521304 5.939005 3.233729 5.213094 4.910547 2.672336 3.080762 5.069173 3.108755 6.023282 6.976559 2.813556 1.864594 2.821246 1.854341 3.165517 4.456306 4.667363 5.301340 4.136541 3.478067 4.293759 5.795459 5.362670 5.359018 4.151565 4.151388 5.091241 4.584910 5.278666 3.816554 4.486523 3.779850 5.020967 0.000000 5.008594 6.710270 3.813163 6.019150 5.748571 3.156607 3.766916 5.921784 3.447246 6.752277 7.697723 3.481232 2.510315 3.414867 2.463262 3.692131 4.929212 5.294906 5.713836 5.078745 4.375071 5.241054 6.596316 6.084105 6.223148 4.322072 4.437448 5.248926 5.450723 6.095344 4.622157 4.902966 4.182174 5.556200 0.962095 0.000000 4.275751 5.331264 3.340763 4.817910 4.392437 1.683087 2.198426 4.837641 2.176007 5.287032 6.222067 3.125721 2.299028 3.159761 2.305948 3.261702 4.150283 4.304797 5.059148 4.039777 3.528364 4.307699 5.444387 5.061677 5.094922 3.448318 3.574014 4.344126 4.712763 5.521305 4.033130 3.727823 2.927186 4.225464 0.994941 1.572457 0.000000 4.605789 2.980907 4.368085 2.771500 1.831136 2.712804 1.728674 3.014292 3.174701 2.785986 3.542790 4.303055 4.252642 4.364345 4.222260 4.240867 4.182555 3.527272 5.035790 2.692571 3.179034 3.044763 3.671324 3.982332 3.283372 4.306723 4.145908 4.757974 3.838168 4.777802 3.913368 3.671870 3.273484 3.235071 4.268675 5.120750 3.601017 0.000000 4.435598 2.218834 4.590781 3.546221 2.570626 3.122083 2.223178 3.838923 3.633832 1.865710 2.574249 4.712918 4.772676 5.319526 5.119769 5.203498 5.049598 4.388844 5.885374 3.125441 3.636087 3.653256 3.268386 3.658787 3.114719 4.865713 4.839052 5.204740 4.677347 5.590427 4.833147 3.322416 3.142179 2.669824 4.947847 5.761824 4.217130 0.976180 0.000000 0.996756 3.120531 2.382941 6.759240 5.921405 3.652732 3.689955 6.742852 4.593245 3.405411 4.186674 3.244740 3.447426 6.404793 5.668778 6.681346 7.344873 7.079978 8.306345 4.135457 3.695978 5.040427 3.077977 2.300849 3.469277 6.367823 6.704592 6.957328 6.569353 7.383142 6.408453 1.671776 2.240588 2.147470 4.329982 4.790891 3.885142 4.165029 3.931671 0.000000 4.155556 2.875339 3.701190 3.031652 2.233912 3.091874 2.194335 2.948308 3.716636 3.018400 3.831083 3.555380 3.654452 4.097962 3.939868 4.195152 4.542481 3.885879 5.398617 1.701397 2.249883 2.141830 3.093336 3.398621 2.519977 4.942358 4.719289 5.510862 3.274340 4.184176 3.430512 3.846109 3.549315 3.493478 4.030506 4.951062 3.549648 0.992296 1.563992 3.920511 0.000000 0.961744 4.104481 2.519267 8.043125 7.247523 5.093270 5.164248 7.895564 6.041099 4.613493 5.278730 3.491558 3.916764 7.340325 6.570591 7.769132 8.664408 8.409427 9.620757 4.868472 4.289735 5.772029 3.528047 2.567611 3.993606 7.803307 8.118042 8.442731 7.416389 8.121803 7.284719 3.149427 3.760089 3.599184 5.178128 5.540041 4.981462 5.536831 5.316273 1.574768 5.113565 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:3.6365,.1209,1.3769;3.0519,.0993,-1.9765;2.2285,-.8781,2.087;-2.4376,-.7434,-2.1717;-1.5468,-.3379,-2.1692;-.2153,1.9259,.4931;-.1704,1.3041,-.2738;-2.2999,-1.6176,-1.7631;-1.0171,2.4713,.339;2.6709,.9464,-2.3408;3.1208,1.1321,-3.1701;1.4221,-1.4156,2.1914;.7313,-.8079,2.5109;-2.7457,-1.1745,1.4388;-2.0674,-.6844,1.9419;-3.2432,-.5014,.9412;-3.9124,.614,-.4686;-3.4049,.1253,-1.183;-4.8458,.5399,-.6901;.8318,-2.0806,-.3359;.9982,-1.9141,.6284;.0126,-2.6068,-.3875;3.4337,-1.2655,-1.0948;3.6627,-.9408,-.2042;2.6321,-1.804,-.9664;-2.6886,3.0191,.1015;-3.2151,2.2232,-.1274;-2.9395,3.7036,-.5249;-1.8527,-2.8891,-.3902;-2.244,-3.7605,-.2781;-2.1827,-2.3253,.3623;2.5739,2.2547,.1951;1.6187,2.3447,.3748;2.6374,2.0266,-.7496;-.7044,.3773,2.6154;-.8767,.9004,3.4043;-.5138,1.0185,1.8788;.1,.1963,-1.5729;.8751,.5183,-2.0715;3.2729,.9738,1.0109;.4055,-.6347,-1.1248;4.4219,.3446,1.8848; 0.4096543 0.2487854 0.2337576 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= 489 488 488 488 489 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= 1.55D-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 -5.98344765e-01 7.30847914e-01 -3.16978661e-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 0.000254563 0.001913814 0.003690626 0.000053526 -0.001262519 0.001641255 0.000084657 -0.002831719 -0.001414434 -0.000907895 0.000758373 -0.000246256 -0.000228279 -0.002669357 -0.000074237 0.000506567 -0.001947994 -0.001245163 -0.001240250 0.000096740 0.000332522 0.002078224 -0.000100689 0.002395337 0.000174220 -0.000119929 -0.000271780 0.000442688 0.001756016 -0.003207613 -0.002630725 -0.001975808 0.000741047 0.000693149 0.000355644 0.002395004 0.000232594 0.001584226 -0.002728231 0.000829496 0.000448918 0.001796243 0.001334659 -0.001621188 -0.002177397 -0.002865096 0.000832581 -0.002376853 0.003315933 -0.001094180 -0.001475448 -0.001311312 0.000682827 0.000705577 -0.001557076 0.003098379 -0.000360843 -0.000878329 -0.002439687 0.001354883 0.001033639 0.000498217 0.000807149 0.000305744 0.001831649 0.000879340 -0.001198885 -0.000918520 0.000195345 0.002640692 -0.000179021 -0.001498104 0.001074412 0.003628273 0.001498132 0.002538691 -0.001444067 -0.001680651 -0.000433543 0.002253261 0.001602243 -0.003833258 -0.000019025 -0.001207218 -0.002978419 -0.002791071 0.000511702 0.001405822 0.001991203 0.002620062 0.001160901 0.001209744 -0.000078872 0.001436887 -0.000994116 -0.000342557 -0.000820564 0.002872566 -0.001435183 -0.003205873 -0.000176529 0.001828423 0.001445340 0.001097582 0.003591009 0.001693618 0.000428752 -0.003022430 -0.000674596 -0.000694523 -0.001508390 -0.001005262 0.001123767 0.000175197 -0.000852544 -0.001249239 -0.000211889 -0.000146369 -0.000795466 -0.001605498 -0.000191050 -0.000601312 0.000712212 0.002223303 -0.002536574 -0.001304261 0.003833258 0.001662102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69584524793 -1070.69584582457 -0.000000576631 -1070.69584581816 0.000000006407 -1070.69584583598 -0.000000017819 -1070.69584583615 -0.000000000175 -1070.69584583619 -0.000000000040 -1070.69584584 6 1.067239450203e+03 -5.126558392182e+03 1.691780265964e+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) PT21108.300S Tue Nov 5 01:28:55 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 -0.775007 0.416939 0.346264 -0.627563 0.338932 -0.857575 0.402982 0.334046 0.468955 -0.784379 0.314662 -0.650327 0.354809 -0.671074 0.384106 0.336869 -0.784502 0.440586 0.294608 -0.819061 0.397922 0.397286 -0.603901 0.337634 0.322707 -0.667152 0.400436 0.263937 -0.768992 0.298786 0.420746 -0.638020 0.352720 0.333248 -0.756327 0.295289 0.412761 -0.790543 0.392586 0.419207 0.413235 0.302163 -0.00000 -19.14403 -19.14144 -19.13901 -19.13700 -19.13621 -19.13539 -19.12599 -19.12507 -19.11941 -19.11831 -19.11819 -19.11807 -19.11660 -19.10825 -1.03987 -1.03509 -1.03253 -1.02883 -1.02608 -1.02322 -1.01968 -1.01319 -1.00658 -1.00438 -1.00372 -1.00001 -0.99704 -0.98901 -0.55932 -0.55768 -0.55604 -0.55343 -0.55171 -0.55088 -0.54168 -0.54045 -0.53644 -0.53154 -0.52802 -0.52677 -0.52556 -0.52181 -0.45394 -0.44530 -0.44157 -0.42746 -0.42207 -0.41678 -0.40962 -0.40183 -0.39926 -0.39199 -0.38591 -0.38294 -0.37664 -0.35908 -0.34252 -0.33745 -0.33704 -0.33474 -0.33288 -0.33043 -0.32853 -0.32616 -0.32237 -0.31876 -0.31759 -0.31645 -0.31530 -0.30665 -0.01124 0.01009 0.02209 0.02313 0.03464 0.04404 0.06435 0.06798 0.08249 0.08776 0.09044 0.10203 0.10459 0.10980 0.11375 0.11741 0.11813 0.12658 0.13119 0.13934 0.14294 0.14649 0.15677 0.15902 0.16333 0.16687 0.17087 0.17732 0.18158 0.18531 0.18932 0.19513 0.19727 0.20034 0.20705 0.21387 0.21982 0.22249 0.22379 0.22770 0.22894 0.23350 0.23839 0.24279 0.24688 0.25161 0.25195 0.25906 0.26120 0.26357 0.26470 0.27209 0.27294 0.27348 0.27814 0.27894 0.28369 0.28388 0.28970 0.29615 0.29668 0.30030 0.30335 0.30789 0.31005 0.31985 0.33080 0.34049 0.34620 0.35474 0.37293 0.38498 0.39191 0.41194 0.43834 0.44299 0.44897 0.45450 0.45683 0.46610 0.47612 0.49124 0.49797 0.50960 0.51453 0.53283 0.53780 0.53873 0.55356 0.55984 0.56413 0.56677 0.57575 0.58135 0.58750 0.58914 0.59783 0.60447 0.61069 0.61875 0.62119 0.63231 0.63746 0.64091 0.65062 0.65902 0.66153 0.67095 0.68106 0.69609 0.70906 0.71554 0.93160 0.93373 0.94711 0.95815 0.96246 0.96622 0.97745 0.97995 0.99049 0.99965 1.00363 1.00658 1.01181 1.01321 1.01703 1.03502 1.03557 1.04234 1.04431 1.04710 1.04735 1.05953 1.06071 1.06254 1.07144 1.07822 1.08015 1.08464 1.09151 1.09706 1.10643 1.10873 1.11220 1.12695 1.12949 1.13231 1.15113 1.15148 1.16148 1.17149 1.17815 1.20366 1.23684 1.25136 1.25957 1.26347 1.27119 1.28572 1.28652 1.29867 1.30660 1.30857 1.31259 1.32525 1.33579 1.34198 1.35181 1.36096 1.36327 1.37022 1.37698 1.38906 1.39920 1.40576 1.41272 1.42376 1.43515 1.43938 1.44616 1.45212 1.46757 1.47297 1.48407 1.48524 1.49435 1.50128 1.51175 1.52540 1.52864 1.53417 1.55949 1.56263 1.56623 1.57683 1.58740 1.59600 1.60641 1.61010 1.62008 1.62871 1.64600 1.65737 1.67682 1.68815 1.70329 1.71691 1.72795 1.73521 1.74782 1.75143 1.75472 1.75892 1.78113 1.79304 1.80227 1.80319 1.81842 1.82487 1.82794 1.83968 1.86630 1.88289 2.01277 2.02319 2.02799 2.03638 2.04007 2.04484 2.16716 2.19876 2.20981 2.23461 2.24280 2.24574 2.25264 2.26685 2.29301 2.30719 2.31742 2.32165 2.33359 2.34787 2.35972 2.37851 2.38578 2.40222 2.42438 2.43001 2.44874 2.47027 2.49599 2.50300 2.51186 2.52362 2.53380 2.55963 2.63965 2.64479 2.65087 2.66560 2.66867 2.68809 2.70473 2.70604 2.71976 2.72767 2.74175 2.75314 2.75424 2.76873 2.78642 2.80057 2.82976 2.85321 2.85947 2.88497 2.89544 2.93096 3.05861 3.06706 3.07246 3.07804 3.08030 3.08616 3.09804 3.11145 3.11617 3.12000 3.12221 3.12566 3.12817 3.13428 3.14126 3.14416 3.14887 3.15673 3.16267 3.17130 3.17216 3.18480 3.19655 3.20046 3.20497 3.20869 3.22574 3.22948 3.27935 3.29672 3.30231 3.30524 3.30711 3.31000 3.32891 3.32977 3.34197 3.34505 3.34646 3.36424 3.37266 3.38823 3.66694 3.67044 3.67996 3.69045 3.70678 3.71031 3.72601 3.73547 3.75132 3.75921 3.76288 3.77823 3.78022 3.79588 3.89196 3.90032 3.90496 3.91008 3.91354 3.91735 3.92309 3.92793 3.93339 3.93914 3.94438 3.97171 3.98224 4.00554 4.97252 5.00333 5.00766 5.01159 5.02250 5.02732 5.03437 5.03782 5.04456 5.05566 5.06334 5.09888 5.12678 5.13936 5.38236 5.38598 5.39116 5.40184 5.41922 5.43117 5.44066 5.44672 5.45642 5.47611 5.48571 5.50280 5.51778 5.53354 5.64796 5.65290 5.65797 5.66448 5.67075 5.67378 5.68267 5.68774 5.69704 5.71612 5.72226 5.72887 5.74839 5.76148 49.86752 49.89785 49.90074 49.91133 49.91226 49.91738 49.93365 49.93894 49.94318 49.94912 49.95415 49.95766 49.97024 49.97990 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 -0.762988 0.406119 0.344956 -0.636740 0.339657 -0.803985 0.383078 0.335874 0.440545 -0.769098 0.320022 -0.654037 0.351424 -0.672958 0.381549 0.338317 -0.763847 0.430976 0.293128 -0.824449 0.393900 0.406691 -0.620185 0.335967 0.333286 -0.671799 0.389129 0.276670 -0.749685 0.302583 0.405205 -0.639607 0.343775 0.333293 -0.734972 0.295631 0.394642 -0.780074 0.387420 0.410467 0.403523 0.306597 -0.00000 -8.24140860e-01 8.32159528e-01 -2.58336471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0948 2.1151 -0.6566 3.0484 -79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163 8.0082 -5.2890 -2.7193 2.4480 2.4737 -1.2163 -43.4131 -25.3135 13.7721 -65.5029 33.4378 -8.8024 42.1502 46.6982 -28.3088 0.2862 -2766.8137 -1399.4504 -1177.9248 17.1618 252.9181 14.5782 -50.3592 -156.8942 34.2354 -829.8989 -722.5692 -505.5319 -74.2455 45.6307 27.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.6958458 7.266E-9 1.496E-5 -0.8719221,5.6310362,-4.7591141,-2.5828189,-0.3892054,0.7942464 C01 [X(H28O14)] -0.7774682 0.5554131 -0.7249102 -0.000007597 -0.000007810 -0.000033011 0.000023279 0.000012963 0.000011834 0.000009531 -0.000001757 0.000022296 0.000016374 -0.000009099 0.000001787 -0.000023405 0.000002360 -0.000000903 -0.000017725 -0.000001269 0.000004212 0.000010321 -0.000028562 -0.000018794 0.000014756 0.000014925 -0.000012883 -0.000001418 0.000023228 0.000000870 -0.000014254 -0.000025066 -0.000004541 0.000005314 -0.000001614 -0.000012831 -0.000045601 0.000009245 -0.000005778 0.000008907 -0.000004465 0.000008819 -0.000001916 0.000021501 0.000025845 0.000004042 0.000019300 -0.000000718 -0.000015674 -0.000049615 -0.000036969 -0.000012067 0.000005016 0.000021781 0.000008097 0.000005662 -0.000002011 0.000010595 -0.000003119 -0.000007296 0.000008571 0.000011520 -0.000001952 0.000039325 -0.000015784 -0.000011041 -0.000014565 -0.000006577 -0.000016337 -0.000020680 0.000017554 -0.000009274 -0.000005783 -0.000013832 -0.000017262 0.000009860 -0.000009269 0.000006629 -0.000000691 0.000019334 -0.000011672 0.000013154 -0.000004660 0.000004233 0.000003326 -0.000016764 0.000004870 0.000005685 0.000010969 0.000022494 -0.000010868 -0.000000426 -0.000005478 -0.000010649 -0.000019899 0.000007118 -0.000039634 0.000012654 0.000011748 0.000033561 -0.000000959 -0.000000984 0.000005171 0.000001607 0.000009094 -0.000010341 -0.000004801 -0.000006590 -0.000002452 0.000009935 0.000002563 0.000001409 -0.000004439 -0.000007262 0.000013136 -0.000002682 0.000020537 0.000006770 0.000013336 0.000001041 0.000008894 0.000006320 0.000016497 -0.000009774 0.000006122 -0.000000389 0.000005018 0.000008916 0.000019706 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:2.004,-3.3311,-.206;-1.0456,-3.2353,1.3033;2.7222,-1.6391,.1194;-2.1433,2.2124,1.3114;-2.1064,1.2598,1.09;-.4495,-.1892,-1.9333;-.8391,-.1906,-1.0251;-1.3782,2.3475,1.9;-1.0073,.4283,-2.4545;-1.8176,-3.124,.6811;-2.5143,-3.7172,.9767;2.8551,-.7207,.4178;2.7092,-.1583,-.3638;1.1155,3.1188,-.0579;1.5021,2.4202,-.62;.275,3.3651,-.4834;-1.5913,3.5421,-.8899;-1.8838,3.0717,-.0532;-1.9718,4.4253,-.8601;.8011,-.3488,2.0973;1.6086,-.4133,1.5236;.7903,.5572,2.4574;.4005,-3.1503,2.1324;1.0903,-3.3232,1.4651;.5559,-2.2331,2.4211;-1.8433,1.8688,-3.0679;-1.8235,2.5337,-2.3464;-2.743,1.8575,-3.406;.471,2.4162,2.4267;.8522,3.0171,3.0737;.806,2.7034,1.5332;-.195,-2.989,-1.6642;-.3018,-2.068,-1.9691;-.9048,-3.1279,-1.0119;1.9518,.9505,-1.6575;2.3732,1.1012,-2.5092;1.0786,.5101,-1.8403;-1.4299,-.3667,.5899;-1.8208,-1.2584,.6597;1.2321,-3.2382,-.8298;-.6096,-.3975,1.1474;2.5348,-4.0679,-.5227; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 14H2O CONF3 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:2.004,-3.3311,-.206;-1.0456,-3.2353,1.3033;2.7222,-1.6391,.1194;-2.1433,2.2124,1.3114;-2.1064,1.2598,1.09;-.4495,-.1892,-1.9333;-.8391,-.1906,-1.0251;-1.3782,2.3475,1.9;-1.0073,.4283,-2.4545;-1.8176,-3.124,.6811;-2.5143,-3.7172,.9767;2.8551,-.7207,.4178;2.7092,-.1583,-.3638;1.1155,3.1188,-.0579;1.5021,2.4202,-.62;.275,3.3651,-.4834;-1.5913,3.5421,-.8899;-1.8838,3.0717,-.0532;-1.9718,4.4253,-.8601;.8011,-.3488,2.0973;1.6086,-.4133,1.5236;.7903,.5572,2.4574;.4005,-3.1503,2.1324;1.0903,-3.3232,1.4651;.5559,-2.2331,2.4211;-1.8433,1.8688,-3.0679;-1.8235,2.5337,-2.3464;-2.743,1.8575,-3.406;.471,2.4162,2.4267;.8522,3.0171,3.0737;.806,2.7034,1.5332;-.195,-2.989,-1.6642;-.3018,-2.068,-1.9691;-.9048,-3.1279,-1.0119;1.9518,.9505,-1.6575;2.3732,1.1012,-2.5092;1.0786,.5101,-1.8403;-1.4299,-.3667,.5899;-1.8208,-1.2584,.6597;1.2321,-3.2382,-.8298;-.6096,-.3975,1.1474;2.5348,-4.0679,-.5227; Optimization 14H2O CONF3 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/CONF3/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 5 6 6 6 6 7 8 9 10 10 10 12 12 14 14 14 15 16 17 17 17 20 20 20 22 23 23 26 26 29 29 32 32 32 35 35 38 38 3 24 40 42 10 23 12 5 8 18 38 7 9 33 37 38 29 26 11 34 39 13 21 15 16 31 35 17 18 19 27 21 22 41 29 24 25 27 28 30 31 33 34 40 36 37 39 41 1.8667 1.9046 0.9968 0.9617 0.9978 1.6691 0.9747 0.9787 0.9747 1.6334 1.8311 0.9882 0.9818 1.885 1.6831 1.7287 1.9239 1.7749 0.9615 1.9235 1.8657 0.974 1.6944 0.9764 0.9737 1.6734 1.8543 1.9182 1.0034 0.9622 1.7867 0.9926 0.975 1.7014 1.8865 0.9752 0.9741 0.9813 0.9611 0.9618 0.9965 0.9761 0.9739 1.6718 0.9621 0.9949 0.9762 0.9923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 24 24 40 1 5 5 8 4 7 7 7 9 9 33 4 2 2 2 11 11 34 3 3 13 15 15 16 14 16 16 16 18 18 19 21 21 22 20 2 2 24 1 9 9 27 8 8 8 22 22 30 33 33 34 6 10 15 15 36 5 5 5 7 7 39 10 1 1 1 1 1 1 3 4 4 4 5 6 6 6 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 17 17 17 20 20 20 22 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 33 34 35 35 35 38 38 38 38 38 38 39 24 40 42 40 42 42 12 8 18 18 38 9 33 37 33 37 37 29 11 34 39 34 39 39 13 21 21 16 31 31 17 18 19 27 19 27 27 22 41 41 29 24 25 25 23 27 28 28 22 30 31 30 31 31 34 40 40 32 32 36 37 37 7 39 41 39 41 41 38 91.5958 108.8158 122.6488 100.2049 123.8369 107.0273 163.7058 104.0018 108.4851 107.8739 160.0905 105.3552 92.6865 107.9224 131.3984 106.4927 110.1183 157.6188 107.4669 100.4502 96.8919 127.8227 128.2546 89.5798 106.1361 105.69 107.9816 105.7375 116.2948 108.5776 162.8905 93.6503 117.5692 104.3097 106.8167 112.1637 119.4666 106.4265 110.4811 102.923 155.718 105.3018 109.4773 104.8844 160.1257 106.633 123.5662 106.5871 97.5838 125.9741 95.0489 122.5184 103.9881 106.8512 105.3067 112.9534 105.4639 160.5953 159.2425 118.5165 103.9398 106.9172 106.9167 130.0867 100.3461 107.2581 104.2097 105.2168 156.0114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 10 6 6 14 4 12 17 14 6 1 20 10 6 6 14 4 12 17 14 6 1 20 2 7 9 15 18 21 27 31 37 40 41 2 7 9 15 18 21 27 31 37 40 41 23 38 26 35 17 20 26 29 35 32 38 23 38 26 35 17 20 26 29 35 32 38 4 1 4 5 1 6 1 1 1 2 1 4 1 4 5 1 6 1 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6646 167.8486 170.2958 172.9458 174.381 169.8928 178.6156 178.9545 171.527 182.4048 190.2293 181.6609 169.6159 177.967 184.5418 172.7752 180.856 189.406 187.7454 176.4714 182.5982 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 24 40 42 3 40 42 3 3 24 24 42 42 5 5 5 8 8 8 7 7 33 33 37 37 7 7 9 9 33 33 9 9 9 33 33 33 37 37 37 11 11 34 34 39 39 1 1 8 18 5 18 4 4 4 7 9 37 4 4 4 2 11 39 2 11 34 3 3 13 13 15 15 15 16 16 16 16 16 31 31 15 31 14 14 14 16 16 18 18 19 19 21 41 21 21 21 22 22 22 20 20 20 2 25 34 40 33 40 5 7 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 23 23 32 32 32 32 38 38 38 3 3 3 24 24 24 32 32 32 32 32 32 17 17 17 17 17 17 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 23 23 23 23 23 23 12 12 5 5 8 8 38 38 38 33 33 33 29 29 29 34 34 34 39 39 39 20 20 20 20 29 29 29 29 29 29 35 35 35 35 16 16 17 17 17 26 26 26 26 26 26 22 22 38 38 38 38 38 38 29 29 29 24 24 33 33 34 34 39 39 39 12 12 12 23 23 23 33 34 33 34 33 34 16 19 27 16 19 27 27 28 27 28 27 28 15 36 15 36 15 36 5 39 41 5 39 41 5 39 41 24 25 24 25 24 25 13 21 38 38 29 29 7 39 41 32 32 32 22 30 31 32 32 32 38 38 38 22 41 22 41 8 22 30 8 22 30 36 37 36 37 17 17 18 19 27 9 28 9 28 9 28 29 29 5 7 39 5 7 39 8 30 31 1 1 6 6 10 10 10 10 10 -33.511 67.8351 -166.3103 84.2496 -25.1924 -143.8048 8.4555 -104.1832 101.6333 -11.0054 -128.8317 118.5296 -85.6393 155.1725 19.3232 24.8331 -94.3551 129.7955 43.2848 -78.2942 151.2868 29.7079 -67.2163 171.2048 -46.4371 -172.8586 65.3382 -61.0834 -145.3378 88.2407 -34.7939 108.9853 -140.8234 -168.7278 -24.9486 85.2427 80.4809 -135.7399 -25.5486 126.1303 -123.8775 -10.1775 99.8147 -99.8416 10.1505 -102.6726 11.8517 -46.0221 68.6165 63.777 -51.2949 -62.8813 165.7192 45.5604 -29.2378 -142.4891 80.9607 -72.1173 147.8191 32.7491 -30.577 -152.5539 66.3539 47.4368 166.1429 -53.0389 -178.1154 -66.5645 -66.2938 45.2571 -103.1227 -5.5056 128.0985 13.6701 111.2873 -115.1087 79.5993 -37.5384 -163.8735 78.9889 104.3101 -21.1583 5.7017 116.8229 -108.2771 48.2882 -179.164 -50.0515 82.4963 -177.5679 -45.0201 80.4372 -35.7889 -120.0872 -10.23 103.1549 -7.3738 102.4833 -144.1317 53.2378 -164.7942 -43.9234 34.9859 -80.5076 56.5239 -58.066 -85.6943 33.9906 -162.9033 65.8165 -44.7252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00036 0.00043 0.00051 0.00055 0.00062 0.00081 0.00088 0.00099 0.00105 0.00198 0.00228 0.00271 0.00286 0.00307 0.00320 0.00328 0.00381 0.00405 0.00434 0.00461 0.00542 0.00569 0.00605 0.00641 0.00652 0.00661 0.00677 0.00713 0.00730 0.00797 0.00824 0.00863 0.00911 0.00971 0.01009 0.01048 0.01066 0.01091 0.01141 0.01189 0.01234 0.01269 0.01307 0.01366 0.01401 0.01439 0.01472 0.01495 0.01548 0.01582 0.01653 0.01694 0.01710 0.01735 0.01768 0.01834 0.01885 0.01951 0.01994 0.02115 0.02147 0.02227 0.02262 0.02375 0.02385 0.02478 0.02518 0.02591 0.02689 0.02732 0.02783 0.02807 0.03107 0.03139 0.03289 0.03673 0.04079 0.04402 0.04672 0.04817 0.05438 0.05710 0.05771 0.05927 0.06022 0.06265 0.07216 0.07370 0.08100 0.11961 0.20176 0.32500 0.34844 0.37125 0.39620 0.39744 0.40478 0.41641 0.42191 0.42744 0.43756 0.44560 0.45135 0.45316 0.45612 0.46468 0.47580 0.47848 0.47936 0.48180 0.48246 0.48552 0.49467 0.53919 0.54010 0.54067 0.54102 0.54181 0.54282 Angle between quadratic step and forces= 72.57 degrees. 1 2 3 0.00111916 0.00000400 0.00000000 0.00000594 0.00000174 0.00000174 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 A89 A90 A91 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 3.52760 3.59926 1.88359 1.81743 1.88555 3.15407 1.84199 1.84957 1.84192 3.08661 3.46034 1.86750 1.85537 3.56210 3.18057 3.26672 3.63573 3.35409 1.81698 3.63482 3.52568 1.84054 3.20199 1.84520 1.84011 3.16221 3.50420 3.62490 1.89610 1.81827 3.37636 1.87583 1.84254 3.21517 3.56502 1.84290 1.84080 1.85448 1.81629 1.81757 1.88306 1.84448 1.84046 3.15920 1.81810 1.88017 1.84471 1.87517 1.59865 1.89919 2.14063 1.74890 2.16136 1.86798 2.85721 1.81517 1.89342 1.88275 2.79411 1.83880 1.61769 1.88360 2.29333 1.85865 1.92193 2.75097 1.87565 1.75319 1.69108 2.23093 2.23846 1.56346 1.85242 1.84464 1.88463 1.84547 2.02973 1.89504 2.84298 1.63451 2.05197 1.82055 1.86430 1.95763 2.08508 1.85749 1.92826 1.79635 2.71779 1.83786 1.91074 1.83058 2.79472 1.86110 2.15664 1.86030 1.70316 2.19866 1.65892 2.13835 1.81493 1.86490 1.83795 1.97141 1.84069 2.80292 2.77931 2.06850 1.81409 1.86606 1.86605 2.27044 1.75137 1.87201 1.81880 1.83638 2.72291 2.99805 3.03102 2.92951 2.97222 3.01847 3.04352 2.96519 3.11743 3.12334 2.99371 3.18356 3.32013 3.17058 2.96036 3.10611 3.22086 3.01550 3.15653 3.30576 3.27677 3.08001 3.18694 -0.58488 1.18395 -2.90266 1.47043 -0.43969 -2.50987 0.14758 -1.81834 1.77384 -0.19208 -2.24854 2.06873 -1.49469 2.70827 0.33725 0.43342 -1.64681 2.26536 0.75546 -1.36649 2.64045 0.51850 -1.17315 2.98809 -0.81048 -3.01695 1.14037 -1.06611 -2.53662 1.54009 -0.60727 1.90215 -2.45783 -2.94486 -0.43544 1.48777 1.40466 -2.36911 -0.44591 2.20139 -2.16207 -0.17763 1.74210 -1.74257 0.17716 -1.79198 0.20685 -0.80324 1.19758 1.11312 -0.89526 -1.09749 2.89235 0.79518 -0.51030 -2.48690 1.41303 -1.25868 2.57993 0.57158 -0.53367 -2.66257 1.15809 0.82793 2.89974 -0.92570 -3.10870 -1.16177 -1.15705 0.78989 -1.79983 -0.09609 2.23574 0.23859 1.94233 -2.00903 1.38927 -0.65517 -2.86013 1.37862 1.82055 -0.36928 0.09951 2.03894 -1.88979 0.84279 -3.12700 -0.87356 1.43983 -3.09914 -0.78575 1.40389 -0.62463 -2.09592 -0.17855 1.80039 -0.12870 1.78867 -2.51557 0.92917 -2.87620 -0.76661 0.61062 -1.40512 0.98653 -1.01344 -1.49565 0.59325 -2.84320 1.14871 -0.78060 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 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0.00003 -0.00003 -0.00060 0.00013 -0.00007 0.00009 0.00056 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00005 -0.00005 0.00006 -0.00011 -0.00001 -0.00001 -0.00007 -0.00002 0.00027 0.00007 0.00037 -0.00066 -0.00055 0.00031 -0.00015 0.00001 -0.00033 -0.00004 -0.00083 0.00012 -0.00041 0.00029 0.00139 -0.00017 -0.00119 0.00101 0.00019 -0.00017 -0.00063 -0.00093 0.00149 -0.00020 0.00013 0.00017 0.00098 -0.00023 0.00074 0.00055 0.00123 -0.00030 -0.00089 -0.00123 0.00035 0.00148 0.00054 0.00029 0.00028 -0.00046 -0.00024 -0.00011 0.00060 0.00004 0.00058 -0.00104 -0.00309 -0.00008 0.00091 -0.00090 -0.00082 0.00132 -0.00134 0.00006 0.00020 0.00003 0.00020 -0.00037 0.00133 -0.00022 -0.00046 0.00009 0.00076 -0.00086 0.00047 -0.00025 -0.00004 0.00006 -0.00031 0.00054 0.00069 0.00111 -0.00160 -0.00092 -0.00024 0.00008 0.00021 0.00003 -0.00041 -0.00020 0.00040 -0.00038 0.00104 -0.00181 -0.00003 -0.00033 0.00021 0.00013 0.00037 -0.00031 -0.00012 -0.00375 -0.00435 -0.00349 -0.00274 -0.00281 -0.00233 0.00137 0.00112 0.00135 0.00110 0.00043 0.00017 0.00125 0.00236 -0.00025 0.00095 0.00206 -0.00055 -0.00045 0.00288 -0.00018 0.00315 -0.00103 0.00229 0.00014 0.00071 0.00026 0.00083 0.00090 0.00147 0.00135 0.00057 0.00065 -0.00014 -0.00091 -0.00083 0.00109 0.00031 0.00039 -0.00257 -0.00237 -0.00111 -0.00091 -0.00088 -0.00068 0.00360 0.00485 0.00011 -0.00007 -0.00150 -0.00112 0.00012 0.00048 0.00048 0.00417 0.00381 0.00409 0.00204 -0.00034 0.00066 0.00353 0.00408 0.00285 0.00173 0.00224 0.00193 -0.00128 -0.00150 -0.00077 -0.00098 -0.00305 -0.00235 -0.00159 -0.00249 -0.00179 -0.00103 -0.00000 0.00088 0.00013 0.00102 0.01377 0.01269 -0.01172 -0.01173 -0.01296 -0.00123 -0.00598 -0.00080 -0.00555 -0.00357 -0.00831 0.00081 0.00058 -0.00017 0.00082 0.00050 0.00008 0.00107 0.00075 -0.00108 -0.00003 -0.00025 0.00280 0.00216 -0.00425 -0.00461 -0.00310 -0.00288 -0.00140 -0.00139 -0.00127 -0.00012 -0.00089 -0.00001 -0.00003 0.00011 -0.00108 -0.00001 -0.00002 0.00005 -0.00043 0.00069 -0.00010 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-0.00288 -0.00140 -0.00139 -0.00127 3.52747 3.59837 1.88359 1.81740 1.88566 3.15299 1.84197 1.84954 1.84197 3.08618 3.46103 1.86740 1.85547 3.56223 3.18057 3.26776 3.63424 3.35325 1.81696 3.63252 3.52674 1.84052 3.20045 1.84514 1.84018 3.16247 3.50513 3.62290 1.89613 1.81824 3.37576 1.87596 1.84247 3.21527 3.56558 1.84295 1.84080 1.85449 1.81630 1.81755 1.88300 1.84443 1.84052 3.15909 1.81809 1.88016 1.84464 1.87514 1.59891 1.89927 2.14100 1.74824 2.16081 1.86828 2.85705 1.81518 1.89310 1.88271 2.79328 1.83891 1.61728 1.88389 2.29473 1.85848 1.92074 2.75197 1.87584 1.75302 1.69045 2.22999 2.23996 1.56326 1.85255 1.84481 1.88562 1.84525 2.03046 1.89558 2.84420 1.63421 2.05107 1.81933 1.86465 1.95911 2.08562 1.85779 1.92854 1.79589 2.71755 1.83776 1.91134 1.83062 2.79529 1.86005 2.15354 1.86021 1.70407 2.19776 1.65810 2.13967 1.81360 1.86497 1.83815 1.97144 1.84089 2.80254 2.78064 2.06828 1.81363 1.86615 1.86681 2.26958 1.75184 1.87176 1.81876 1.83644 2.72260 2.99859 3.03171 2.93062 2.97062 3.01755 3.04328 2.96527 3.11764 3.12338 2.99330 3.18337 3.32053 3.17020 2.96139 3.10431 3.22083 3.01516 3.15674 3.30589 3.27714 3.07969 3.18682 -0.58863 1.17959 -2.90615 1.46769 -0.44250 -2.51220 0.14895 -1.81723 1.77519 -0.19099 -2.24811 2.06890 -1.49344 2.71063 0.33700 0.43436 -1.64474 2.26481 0.75502 -1.36362 2.64028 0.52165 -1.17418 2.99037 -0.81034 -3.01624 1.14063 -1.06527 -2.53572 1.54156 -0.60592 1.90272 -2.45718 -2.94499 -0.43635 1.48693 1.40574 -2.36880 -0.44552 2.19882 -2.16444 -0.17874 1.74118 -1.74344 0.17648 -1.78837 0.21170 -0.80313 1.19752 1.11162 -0.89638 -1.09736 2.89283 0.79566 -0.50613 -2.48310 1.41712 -1.25664 2.57959 0.57224 -0.53014 -2.65849 1.16095 0.82966 2.90198 -0.92378 -3.10999 -1.16327 -1.15781 0.78890 -1.80288 -0.09844 2.23415 0.23611 1.94054 -2.01005 1.38927 -0.65428 -2.86000 1.37963 1.83432 -0.35659 0.08779 2.02721 -1.90275 0.84155 -3.13299 -0.87436 1.43429 -3.10271 -0.79406 1.40471 -0.62405 -2.09609 -0.17773 1.80089 -0.12862 1.78974 -2.51483 0.92810 -2.87623 -0.76685 0.61342 -1.40297 0.98228 -1.01806 -1.49875 0.59036 -2.84460 1.14732 -0.78187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.007640 0.001121 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.655834e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.8878236675 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) -0.0449934893 0.000000 3.403991 0.000000 1.866724 4.259745 0.000000 7.087574 5.557241 6.318845 0.000000 6.296956 4.623483 5.714963 0.978749 0.000000 4.344583 4.484422 4.046692 4.377764 3.739694 0.000000 4.314726 3.838527 4.011296 3.596518 2.860688 0.988236 0.000000 6.937012 5.624487 5.989747 0.974703 1.539362 4.689561 3.910159 0.000000 5.315717 5.248261 4.980769 4.319208 3.803004 0.981818 1.566664 4.773144 0.000000 3.928744 0.997789 4.809427 5.383401 4.412272 4.161801 3.531820 5.622871 4.807032 0.000000 4.686467 1.579872 5.698595 5.950601 4.994889 5.017803 4.387499 6.238875 5.588262 0.961504 0.000000 2.815623 4.724662 0.974738 5.863947 5.384328 4.090379 4.001266 5.434360 4.948620 5.261161 6.174254 0.000000 3.254083 5.132782 1.557701 5.654479 5.226331 3.527288 3.609495 5.301985 4.304338 5.511776 6.461210 0.973973 0.000000 6.512559 6.848242 5.025006 3.649170 3.892918 4.112100 3.963376 3.263017 4.181988 6.937072 7.808765 4.242034 3.656900 0.000000 5.788057 6.494241 4.302728 4.130686 4.158425 3.513230 3.530145 3.827833 3.691959 6.591873 7.506587 3.573997 2.858580 0.976436 0.000000 6.921458 6.964349 5.603079 3.224606 3.546735 3.906455 3.765376 3.073979 3.762278 6.916976 7.750548 4.915656 4.284184 0.973742 1.554790 0.000000 7.786816 7.144257 6.816811 2.630246 3.064981 4.039111 3.810110 3.042339 3.533360 6.852430 7.551960 6.296982 5.697665 2.863229 3.301596 1.918213 0.000000 7.492252 6.505430 6.590574 1.633363 2.153962 4.027999 3.560670 2.143639 3.677174 6.239401 6.895386 6.087783 5.623540 2.999657 3.494256 2.220671 1.003374 0.000000 8.740544 8.013950 7.731079 3.105122 3.720463 4.976189 4.755741 3.505408 4.410046 7.706602 8.364694 7.170337 6.570164 3.446984 4.018193 2.512723 0.962186 1.578348 0.000000 3.955559 3.517436 3.044250 3.980836 3.472154 4.223225 3.530538 3.472563 4.959141 4.070016 4.857276 2.679168 3.119980 4.094956 3.942471 4.553069 5.457631 4.851089 6.263193 0.000000 3.414941 3.880326 2.171286 4.584292 4.097340 4.029425 3.540678 4.084686 4.834885 4.449374 5.311573 1.694422 2.199690 3.901288 3.554590 4.481383 5.631026 5.179526 6.474003 0.992645 0.000000 4.866836 4.368702 3.744616 3.557981 3.279415 4.623111 3.916926 2.866809 5.232125 4.848511 5.602055 3.171191 3.486183 3.604846 3.667202 4.098621 5.077990 4.447109 5.796351 0.975029 1.575886 0.000000 2.841197 1.669062 3.424393 5.992007 5.178826 5.101138 4.501846 5.783110 5.985675 2.650869 3.186367 3.855911 4.529211 6.679190 6.310390 7.022100 7.608524 6.979129 8.483720 2.830222 3.053156 3.742104 0.000000 1.904649 2.143814 2.703770 6.412765 5.600345 4.872705 4.442669 6.200044 5.817002 3.018384 3.658822 3.314276 3.997845 6.619733 6.124147 7.013999 7.737537 7.214256 8.650054 3.054576 2.956349 4.016520 0.975222 0.000000 3.194473 2.195195 3.216124 5.317878 4.589116 4.914268 4.241980 4.999447 5.770472 3.074954 3.703406 3.403915 4.086224 5.924688 5.638911 6.313110 6.994678 6.341523 7.841564 1.927522 2.285908 2.800324 0.974109 1.545310 0.000000 7.073310 6.767268 6.580892 4.403032 4.210540 2.732246 3.069657 5.012602 1.774909 6.243745 6.929080 6.397775 5.669797 4.401983 4.181920 3.661446 2.758128 3.246062 3.380354 6.212127 6.181052 6.259883 7.567711 7.490816 7.260287 0.000000 7.323047 6.870692 6.644960 3.685777 3.675828 3.077704 3.183803 4.273769 2.260641 6.416792 7.112858 6.334178 5.632295 3.770622 3.748778 2.926775 1.786695 2.356197 2.410274 5.911340 5.953190 5.815112 7.570603 7.571109 7.149340 0.981347 0.000000 7.726286 7.141106 7.383931 4.768625 4.580044 3.408436 3.672636 5.500627 2.441417 6.509719 7.094874 7.253108 6.560812 5.261999 5.108755 4.463507 3.239622 3.667921 3.697325 6.907594 6.956523 6.968148 8.101491 8.078509 7.846741 0.961140 1.557355 0.000000 6.504881 5.958339 5.180453 2.849498 3.125219 5.161882 4.519588 1.923946 5.473843 6.243324 6.973710 4.422683 4.407338 2.661265 3.216451 3.067128 4.064457 3.481991 4.561389 2.804114 3.180533 1.886529 5.574789 5.852332 4.650090 5.987176 5.297236 6.682954 0.000000 7.237665 6.769702 5.822822 3.567380 3.972008 6.086501 5.472709 2.607813 6.381311 7.110995 7.815448 5.003705 5.034727 3.144365 3.797689 3.620418 4.685761 4.155284 5.043104 3.505092 3.839617 2.536716 6.255210 6.545576 5.298888 6.804746 6.063921 7.500482 0.961819 0.000000 6.393439 6.224922 4.952586 2.998074 3.280653 4.686191 4.198425 2.243204 4.936211 6.447373 7.249674 4.143412 3.925603 1.673368 2.280619 2.187823 3.510219 3.144392 4.050786 3.103945 3.218383 2.336825 5.898306 6.033758 5.021946 5.374578 4.689850 6.140589 0.996471 1.572806 0.000000 2.660579 3.096764 3.676021 6.301202 5.412151 2.824274 2.941833 6.525521 3.600354 2.855120 3.589379 4.333916 4.258875 6.450069 5.764603 6.480020 6.723415 6.494543 7.666557 4.702277 4.477610 5.525759 3.846393 3.399436 4.221969 5.318472 5.798081 5.745878 6.811403 7.721272 6.605239 0.000000 3.165522 3.553086 3.700003 5.698688 4.867133 1.884981 2.168961 5.968741 2.639096 3.230606 4.036434 4.180725 3.910205 5.706537 5.021797 5.662076 5.856649 5.708712 6.795733 4.550552 4.311191 5.261038 4.299679 3.912487 4.476288 4.368319 4.861418 4.840832 6.326790 7.253986 6.021618 0.976058 0.000000 3.025200 2.321965 4.080574 5.954015 5.011304 3.113226 2.938000 6.219592 3.838960 1.923466 2.625340 4.687767 4.722182 6.634214 6.060377 6.620440 6.706251 6.349126 7.629671 4.505570 4.484932 5.337530 3.404575 3.186591 3.836685 5.484030 5.888770 5.827890 6.667335 7.585520 6.588487 0.973931 1.550203 0.000000 4.521304 5.939005 3.233729 5.213094 4.910547 2.672336 3.080762 5.069173 3.108755 6.023282 6.976559 2.813556 1.864594 2.821246 1.854341 3.165517 4.456306 4.667363 5.301340 4.136541 3.478067 4.293759 5.795459 5.362670 5.359018 4.151565 4.151388 5.091241 4.584910 5.278666 3.816554 4.486523 3.779850 5.020967 0.000000 5.008594 6.710270 3.813163 6.019150 5.748571 3.156607 3.766916 5.921784 3.447246 6.752277 7.697723 3.481232 2.510315 3.414867 2.463262 3.692131 4.929212 5.294906 5.713836 5.078745 4.375071 5.241054 6.596316 6.084105 6.223148 4.322072 4.437448 5.248926 5.450723 6.095344 4.622157 4.902966 4.182174 5.556200 0.962095 0.000000 4.275751 5.331264 3.340763 4.817910 4.392437 1.683087 2.198426 4.837641 2.176007 5.287032 6.222067 3.125721 2.299028 3.159761 2.305948 3.261702 4.150283 4.304797 5.059148 4.039777 3.528364 4.307699 5.444387 5.061677 5.094922 3.448318 3.574014 4.344126 4.712763 5.521305 4.033130 3.727823 2.927186 4.225464 0.994941 1.572457 0.000000 4.605789 2.980907 4.368085 2.771500 1.831136 2.712804 1.728674 3.014292 3.174701 2.785986 3.542790 4.303055 4.252642 4.364345 4.222260 4.240867 4.182555 3.527272 5.035790 2.692571 3.179034 3.044763 3.671324 3.982332 3.283372 4.306723 4.145908 4.757974 3.838168 4.777802 3.913368 3.671870 3.273484 3.235071 4.268675 5.120750 3.601017 0.000000 4.435598 2.218834 4.590781 3.546221 2.570626 3.122083 2.223178 3.838923 3.633832 1.865710 2.574249 4.712918 4.772676 5.319526 5.119769 5.203498 5.049598 4.388844 5.885374 3.125441 3.636087 3.653256 3.268386 3.658787 3.114719 4.865713 4.839052 5.204740 4.677347 5.590427 4.833147 3.322416 3.142179 2.669824 4.947847 5.761824 4.217130 0.976180 0.000000 0.996756 3.120531 2.382941 6.759240 5.921405 3.652732 3.689955 6.742852 4.593245 3.405411 4.186674 3.244740 3.447426 6.404793 5.668778 6.681346 7.344873 7.079978 8.306345 4.135457 3.695978 5.040427 3.077977 2.300849 3.469277 6.367823 6.704592 6.957328 6.569353 7.383142 6.408453 1.671776 2.240588 2.147470 4.329982 4.790891 3.885142 4.165029 3.931671 0.000000 4.155556 2.875339 3.701190 3.031652 2.233912 3.091874 2.194335 2.948308 3.716636 3.018400 3.831083 3.555380 3.654452 4.097962 3.939868 4.195152 4.542481 3.885879 5.398617 1.701397 2.249883 2.141830 3.093336 3.398621 2.519977 4.942358 4.719289 5.510862 3.274340 4.184176 3.430512 3.846109 3.549315 3.493478 4.030506 4.951062 3.549648 0.992296 1.563992 3.920511 0.000000 0.961744 4.104481 2.519267 8.043125 7.247523 5.093270 5.164248 7.895564 6.041099 4.613493 5.278730 3.491558 3.916764 7.340325 6.570591 7.769132 8.664408 8.409427 9.620757 4.868472 4.289735 5.772029 3.528047 2.567611 3.993606 7.803307 8.118042 8.442731 7.416389 8.121803 7.284719 3.149427 3.760089 3.599184 5.178128 5.540041 4.981462 5.536831 5.316273 1.574768 5.113565 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:3.6365,.1209,1.3769;3.0519,.0993,-1.9765;2.2285,-.8781,2.087;-2.4376,-.7434,-2.1717;-1.5468,-.3379,-2.1692;-.2153,1.9259,.4931;-.1704,1.3041,-.2738;-2.2999,-1.6176,-1.7631;-1.0171,2.4713,.339;2.6709,.9464,-2.3408;3.1208,1.1321,-3.1701;1.4221,-1.4156,2.1914;.7313,-.8079,2.5109;-2.7457,-1.1745,1.4388;-2.0674,-.6844,1.9419;-3.2432,-.5014,.9412;-3.9124,.614,-.4686;-3.4049,.1253,-1.183;-4.8458,.5399,-.6901;.8318,-2.0806,-.3359;.9982,-1.9141,.6284;.0126,-2.6068,-.3875;3.4337,-1.2655,-1.0948;3.6627,-.9408,-.2042;2.6321,-1.804,-.9664;-2.6886,3.0191,.1015;-3.2151,2.2232,-.1274;-2.9395,3.7036,-.5249;-1.8527,-2.8891,-.3902;-2.244,-3.7605,-.2781;-2.1827,-2.3253,.3623;2.5739,2.2547,.1951;1.6187,2.3447,.3748;2.6374,2.0266,-.7496;-.7044,.3773,2.6154;-.8767,.9004,3.4043;-.5138,1.0185,1.8788;.1,.1963,-1.5729;.8751,.5183,-2.0715;3.2729,.9738,1.0109;.4055,-.6347,-1.1248;4.4219,.3446,1.8848; 0.4096543 0.2487854 0.2337576 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= 1.55D-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 -1070.69584583619 -1070.69584584 1 1.067239449371e+03 -5.126558391276e+03 1.691780265890e+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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. 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= 6.21D+01 1.42D+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= 2.65D+00 1.69D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.60D-02 1.47D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.80D-05 8.77D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D-07 2.24D-05. 76 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 7.96D-11 6.14D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 5.70D-14 2.67D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 6.71D-17 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 712 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.380 -0.732 123.251 0.283 -0.331 120.336 149.022 -0.019 147.669 0.254 -0.430 146.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13639.900S Tue Nov 5 02:24:33 2024 -19.14403 -19.14144 -19.13901 -19.13700 -19.13621 -19.13539 -19.12599 -19.12507 -19.11941 -19.11831 -19.11819 -19.11807 -19.11660 -19.10825 -1.03987 -1.03509 -1.03253 -1.02883 -1.02608 -1.02322 -1.01968 -1.01319 -1.00658 -1.00438 -1.00372 -1.00001 -0.99704 -0.98901 -0.55932 -0.55768 -0.55604 -0.55343 -0.55171 -0.55088 -0.54168 -0.54045 -0.53644 -0.53154 -0.52802 -0.52677 -0.52556 -0.52181 -0.45394 -0.44530 -0.44157 -0.42746 -0.42207 -0.41678 -0.40962 -0.40183 -0.39926 -0.39199 -0.38591 -0.38294 -0.37664 -0.35908 -0.34252 -0.33745 -0.33704 -0.33474 -0.33288 -0.33043 -0.32853 -0.32616 -0.32237 -0.31876 -0.31759 -0.31645 -0.31530 -0.30665 -0.01124 0.01009 0.02209 0.02313 0.03464 0.04404 0.06435 0.06798 0.08249 0.08776 0.09044 0.10203 0.10459 0.10980 0.11375 0.11741 0.11813 0.12658 0.13119 0.13934 0.14294 0.14649 0.15677 0.15902 0.16333 0.16687 0.17087 0.17732 0.18158 0.18531 0.18932 0.19513 0.19727 0.20034 0.20705 0.21387 0.21982 0.22249 0.22379 0.22770 0.22894 0.23350 0.23839 0.24279 0.24688 0.25161 0.25195 0.25906 0.26120 0.26357 0.26470 0.27209 0.27294 0.27348 0.27814 0.27894 0.28369 0.28388 0.28970 0.29615 0.29668 0.30030 0.30335 0.30789 0.31005 0.31985 0.33080 0.34049 0.34620 0.35474 0.37293 0.38498 0.39191 0.41194 0.43834 0.44299 0.44897 0.45450 0.45683 0.46610 0.47612 0.49124 0.49797 0.50960 0.51453 0.53283 0.53780 0.53873 0.55356 0.55984 0.56413 0.56677 0.57575 0.58135 0.58750 0.58914 0.59783 0.60447 0.61069 0.61875 0.62119 0.63231 0.63746 0.64091 0.65062 0.65902 0.66153 0.67095 0.68106 0.69609 0.70906 0.71554 0.93160 0.93373 0.94711 0.95815 0.96246 0.96622 0.97745 0.97995 0.99049 0.99965 1.00363 1.00658 1.01181 1.01321 1.01703 1.03502 1.03557 1.04234 1.04431 1.04710 1.04735 1.05953 1.06071 1.06254 1.07144 1.07822 1.08015 1.08464 1.09151 1.09706 1.10643 1.10873 1.11220 1.12695 1.12949 1.13231 1.15113 1.15148 1.16148 1.17149 1.17815 1.20366 1.23684 1.25136 1.25957 1.26347 1.27119 1.28572 1.28652 1.29867 1.30660 1.30857 1.31259 1.32525 1.33579 1.34198 1.35181 1.36096 1.36327 1.37022 1.37698 1.38906 1.39920 1.40576 1.41272 1.42376 1.43515 1.43938 1.44616 1.45212 1.46757 1.47297 1.48407 1.48524 1.49435 1.50128 1.51175 1.52540 1.52864 1.53417 1.55949 1.56263 1.56623 1.57683 1.58740 1.59600 1.60641 1.61010 1.62008 1.62871 1.64600 1.65737 1.67682 1.68815 1.70329 1.71691 1.72795 1.73521 1.74782 1.75143 1.75472 1.75892 1.78113 1.79304 1.80227 1.80319 1.81842 1.82487 1.82794 1.83968 1.86630 1.88289 2.01277 2.02319 2.02799 2.03638 2.04007 2.04484 2.16716 2.19876 2.20981 2.23461 2.24280 2.24574 2.25264 2.26685 2.29301 2.30719 2.31742 2.32165 2.33359 2.34787 2.35972 2.37851 2.38578 2.40222 2.42438 2.43001 2.44874 2.47027 2.49599 2.50300 2.51186 2.52362 2.53380 2.55963 2.63965 2.64479 2.65087 2.66560 2.66867 2.68809 2.70473 2.70604 2.71976 2.72767 2.74175 2.75314 2.75424 2.76873 2.78642 2.80057 2.82976 2.85321 2.85947 2.88497 2.89544 2.93096 3.05861 3.06706 3.07246 3.07804 3.08030 3.08616 3.09804 3.11145 3.11617 3.12000 3.12221 3.12566 3.12817 3.13428 3.14126 3.14416 3.14887 3.15673 3.16267 3.17130 3.17216 3.18480 3.19655 3.20046 3.20497 3.20869 3.22574 3.22948 3.27935 3.29672 3.30231 3.30524 3.30711 3.31000 3.32891 3.32977 3.34197 3.34505 3.34646 3.36424 3.37266 3.38823 3.66694 3.67044 3.67996 3.69045 3.70678 3.71031 3.72601 3.73547 3.75132 3.75921 3.76288 3.77823 3.78022 3.79588 3.89196 3.90032 3.90496 3.91008 3.91354 3.91735 3.92309 3.92793 3.93339 3.93914 3.94438 3.97171 3.98224 4.00554 4.97252 5.00333 5.00766 5.01159 5.02250 5.02732 5.03437 5.03782 5.04456 5.05566 5.06334 5.09888 5.12678 5.13936 5.38236 5.38598 5.39116 5.40184 5.41922 5.43117 5.44066 5.44672 5.45642 5.47611 5.48571 5.50280 5.51778 5.53354 5.64796 5.65290 5.65797 5.66448 5.67075 5.67378 5.68267 5.68774 5.69704 5.71612 5.72226 5.72887 5.74839 5.76148 49.86752 49.89785 49.90074 49.91133 49.91226 49.91738 49.93365 49.93894 49.94318 49.94912 49.95415 49.95766 49.97024 49.97990 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 -0.762988 0.406119 0.344956 -0.636740 0.339657 -0.803985 0.383079 0.335874 0.440545 -0.769098 0.320022 -0.654037 0.351424 -0.672958 0.381549 0.338317 -0.763847 0.430976 0.293128 -0.824449 0.393901 0.406691 -0.620185 0.335967 0.333286 -0.671799 0.389129 0.276670 -0.749685 0.302583 0.405205 -0.639607 0.343774 0.333293 -0.734972 0.295631 0.394642 -0.780073 0.387420 0.410467 0.403523 0.306597 -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 -0.045924 0.038790 0.019638 -0.042957 0.042343 0.046908 -0.039743 -0.023858 0.049067 -0.006000 -0.041896 0.037461 -0.044700 0.010870 0.00000 -8.24140643e-01 8.32159695e-01 -2.58336111e-01 1.32380450e+02 -7.32083452e-01 1.23250968e+02 2.82519206e-01 -3.31389257e-01 1.20336039e+02 -1.8593 -0.0011 0.0005 0.0009 2.1039 3.4254 40.3218 48.9234 52.7725 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 40.3215 48.9223 52.7712 58.7478 65.0321 67.2147 72.7263 75.9506 81.3791 83.3788 84.1454 90.9753 105.4488 113.9225 142.0795 150.0102 169.8106 178.7167 182.8092 189.8985 192.6248 197.6733 204.4787 213.2282 221.5487 227.9762 237.9278 251.4836 266.6261 273.0753 289.9769 295.0902 302.3075 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF3/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 CONF3 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 1296.8878236675 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) -0.0449934893 0.000000 3.403991 0.000000 1.866724 4.259745 0.000000 7.087574 5.557241 6.318845 0.000000 6.296956 4.623483 5.714963 0.978749 0.000000 4.344583 4.484422 4.046692 4.377764 3.739694 0.000000 4.314726 3.838527 4.011296 3.596518 2.860688 0.988236 0.000000 6.937012 5.624487 5.989747 0.974703 1.539362 4.689561 3.910159 0.000000 5.315717 5.248261 4.980769 4.319208 3.803004 0.981818 1.566664 4.773144 0.000000 3.928744 0.997789 4.809427 5.383401 4.412272 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0.4096543 0.2487854 0.2337576 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= 1.55D-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 -1070.69584583623 -1070.69584584 1 1.067239450942e+03 -5.126558388199e+03 1.691780261243e+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. PT142.100S Tue Nov 5 02:25:08 2024 -19.14403 -19.14144 -19.13901 -19.13700 -19.13621 -19.13539 -19.12599 -19.12507 -19.11941 -19.11831 -19.11819 -19.11807 -19.11660 -19.10825 -1.03987 -1.03509 -1.03253 -1.02883 -1.02608 -1.02322 -1.01968 -1.01319 -1.00658 -1.00438 -1.00372 -1.00001 -0.99704 -0.98901 -0.55932 -0.55768 -0.55604 -0.55343 -0.55171 -0.55088 -0.54168 -0.54045 -0.53644 -0.53154 -0.52802 -0.52677 -0.52556 -0.52181 -0.45394 -0.44530 -0.44157 -0.42746 -0.42207 -0.41678 -0.40962 -0.40183 -0.39926 -0.39199 -0.38591 -0.38294 -0.37664 -0.35908 -0.34252 -0.33745 -0.33704 -0.33474 -0.33288 -0.33043 -0.32853 -0.32616 -0.32237 -0.31876 -0.31759 -0.31645 -0.31530 -0.30665 -0.01124 0.01009 0.02209 0.02313 0.03464 0.04404 0.06435 0.06798 0.08249 0.08776 0.09044 0.10203 0.10459 0.10980 0.11375 0.11741 0.11813 0.12658 0.13119 0.13934 0.14294 0.14649 0.15677 0.15902 0.16333 0.16687 0.17087 0.17732 0.18158 0.18531 0.18932 0.19513 0.19727 0.20034 0.20705 0.21387 0.21982 0.22249 0.22379 0.22770 0.22894 0.23350 0.23839 0.24279 0.24688 0.25161 0.25195 0.25906 0.26120 0.26357 0.26470 0.27209 0.27294 0.27348 0.27814 0.27894 0.28369 0.28388 0.28970 0.29615 0.29668 0.30030 0.30335 0.30789 0.31005 0.31985 0.33080 0.34049 0.34620 0.35474 0.37293 0.38498 0.39191 0.41194 0.43834 0.44299 0.44897 0.45450 0.45683 0.46610 0.47612 0.49124 0.49797 0.50960 0.51453 0.53283 0.53780 0.53873 0.55356 0.55984 0.56413 0.56677 0.57575 0.58135 0.58750 0.58914 0.59783 0.60447 0.61069 0.61875 0.62119 0.63231 0.63746 0.64091 0.65062 0.65902 0.66153 0.67095 0.68106 0.69609 0.70906 0.71554 0.93160 0.93373 0.94711 0.95815 0.96246 0.96622 0.97745 0.97995 0.99049 0.99965 1.00363 1.00658 1.01181 1.01321 1.01703 1.03502 1.03557 1.04234 1.04431 1.04710 1.04735 1.05953 1.06071 1.06254 1.07144 1.07822 1.08015 1.08464 1.09151 1.09706 1.10643 1.10873 1.11220 1.12695 1.12949 1.13231 1.15113 1.15148 1.16148 1.17149 1.17815 1.20366 1.23684 1.25136 1.25957 1.26347 1.27119 1.28572 1.28652 1.29867 1.30660 1.30857 1.31259 1.32525 1.33579 1.34198 1.35181 1.36096 1.36327 1.37022 1.37698 1.38906 1.39920 1.40576 1.41272 1.42376 1.43515 1.43938 1.44616 1.45212 1.46757 1.47297 1.48407 1.48524 1.49435 1.50128 1.51175 1.52540 1.52864 1.53417 1.55949 1.56263 1.56623 1.57683 1.58740 1.59600 1.60641 1.61010 1.62008 1.62871 1.64600 1.65737 1.67682 1.68815 1.70329 1.71691 1.72795 1.73521 1.74782 1.75143 1.75472 1.75892 1.78113 1.79304 1.80227 1.80319 1.81842 1.82487 1.82794 1.83968 1.86630 1.88289 2.01277 2.02319 2.02799 2.03638 2.04007 2.04484 2.16716 2.19876 2.20981 2.23461 2.24280 2.24574 2.25264 2.26685 2.29301 2.30719 2.31742 2.32165 2.33359 2.34787 2.35972 2.37851 2.38578 2.40222 2.42438 2.43001 2.44874 2.47027 2.49599 2.50300 2.51186 2.52362 2.53380 2.55963 2.63965 2.64479 2.65087 2.66560 2.66867 2.68809 2.70473 2.70604 2.71976 2.72767 2.74175 2.75314 2.75424 2.76873 2.78642 2.80057 2.82976 2.85321 2.85947 2.88497 2.89544 2.93096 3.05861 3.06706 3.07246 3.07804 3.08030 3.08616 3.09804 3.11145 3.11617 3.12000 3.12221 3.12566 3.12817 3.13428 3.14126 3.14416 3.14887 3.15673 3.16267 3.17130 3.17216 3.18480 3.19655 3.20046 3.20497 3.20869 3.22574 3.22948 3.27935 3.29672 3.30231 3.30524 3.30711 3.31000 3.32891 3.32977 3.34197 3.34505 3.34646 3.36424 3.37266 3.38823 3.66694 3.67044 3.67996 3.69045 3.70678 3.71031 3.72601 3.73547 3.75132 3.75921 3.76288 3.77823 3.78022 3.79588 3.89196 3.90032 3.90496 3.91008 3.91354 3.91735 3.92309 3.92793 3.93339 3.93914 3.94438 3.97171 3.98224 4.00554 4.97252 5.00333 5.00766 5.01159 5.02250 5.02732 5.03437 5.03782 5.04456 5.05566 5.06334 5.09888 5.12678 5.13936 5.38236 5.38598 5.39116 5.40184 5.41922 5.43117 5.44066 5.44672 5.45642 5.47611 5.48571 5.50280 5.51778 5.53354 5.64796 5.65290 5.65797 5.66448 5.67075 5.67378 5.68267 5.68774 5.69704 5.71612 5.72226 5.72887 5.74839 5.76148 49.86752 49.89785 49.90074 49.91133 49.91226 49.91738 49.93365 49.93894 49.94318 49.94912 49.95415 49.95766 49.97024 49.97990 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 -0.762988 0.406119 0.344956 -0.636740 0.339657 -0.803985 0.383078 0.335874 0.440545 -0.769098 0.320022 -0.654037 0.351424 -0.672958 0.381549 0.338317 -0.763847 0.430976 0.293128 -0.824449 0.393900 0.406691 -0.620185 0.335967 0.333286 -0.671799 0.389129 0.276670 -0.749685 0.302583 0.405205 -0.639607 0.343775 0.333293 -0.734972 0.295631 0.394642 -0.780074 0.387420 0.410467 0.403524 0.306597 -0.00000 -2.0948 2.1151 -0.6566 3.0484 -79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163 8.0082 -5.2890 -2.7193 2.4480 2.4737 -1.2163 -43.4132 -25.3135 13.7721 -65.5029 33.4378 -8.8024 42.1502 46.6982 -28.3087 0.2862 -2766.8138 -1399.4505 -1177.9249 17.1618 252.9182 14.5782 -50.3592 -156.8942 34.2354 -829.8989 -722.5692 -505.5319 -74.2455 45.6307 27.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6958458 RMSD=2.379e-09 Dipole=-0.7774682,0.555413,-0.7249104 Quadrupole=-0.8719223,5.6310358,-4.7591135,-2.582819,-0.3892055,0.794247 PG=C01 [X(H28O14)] 0 2.0040184347 -3.3311260196 -0.2060307378 0 -1.0455568042 -3.2353114673 1.3032944546 0 2.7221837114 -1.6390866571 0.1193921809 0 -2.1432773856 2.2124286532 1.3114154067 0 -2.1064141271 1.2597620934 1.0900185169 0 -0.4495268726 -0.1891608577 -1.9333332182 0 -0.8390706208 -0.1906153755 -1.0251124849 0 -1.3782162079 2.3475269295 1.9000372505 0 -1.0073236143 0.42828051 -2.4544813599 0 -1.8176403532 -3.1240229283 0.6811333494 0 -2.5142859348 -3.7171564409 0.9767129857 0 2.855117792 -0.7207304238 0.4178280619 0 2.7091847109 -0.1582887602 -0.3638284148 0 1.1155185779 3.1188397925 -0.0579313799 0 1.5021261705 2.4202496962 -0.620011818 0 0.2749873461 3.3651495471 -0.4833863408 0 -1.5912991824 3.542051028 -0.8898613666 0 -1.8837634379 3.0716584599 -0.0532279669 0 -1.9717673047 4.4253180859 -0.8601013483 0 0.8011011757 -0.348833058 2.0973071106 0 1.6085828468 -0.4132649781 1.5235770292 0 0.7903264366 0.5571860182 2.4574397205 0 0.4004966288 -3.150339482 2.1324374183 0 1.0903301929 -3.3232475032 1.4651363955 0 0.5559489608 -2.2330762101 2.4211423563 0 -1.8433285323 1.8687956605 -3.0679265275 0 -1.8235463115 2.533652776 -2.3463894576 0 -2.7429712353 1.8574842062 -3.4060162829 0 0.4709746326 2.4162337242 2.4266694379 0 0.8522007178 3.0171206846 3.0737373524 0 0.8059892611 2.7034226014 1.5332252043 0 -0.1949608765 -2.9890293374 -1.664159136 0 -0.3017622031 -2.0680005295 -1.9691010948 0 -0.904774738 -3.1278508214 -1.0119058128 0 1.9517964395 0.9505484 -1.6574871481 0 2.3731701441 1.1011678948 -2.5091822178 0 1.0786182887 0.5100588715 -1.8403433459 0 -1.4298916442 -0.3666610892 0.5898956017 0 -1.8207744321 -1.2584387414 0.6596814044 0 1.2321096436 -3.238207435 -0.8297650949 0 -0.6095658409 -0.3975003369 1.147359465 0 2.5348481412 -4.0679453587 -0.5226814984 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=readpop=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:2.004,-3.3311,-.206;-1.0456,-3.2353,1.3033;2.7222,-1.6391,.1194;-2.1433,2.2124,1.3114;-2.1064,1.2598,1.09;-.4495,-.1892,-1.9333;-.8391,-.1906,-1.0251;-1.3782,2.3475,1.9;-1.0073,.4283,-2.4545;-1.8176,-3.124,.6811;-2.5143,-3.7172,.9767;2.8551,-.7207,.4178;2.7092,-.1583,-.3638;1.1155,3.1188,-.0579;1.5021,2.4202,-.62;.275,3.3651,-.4834;-1.5913,3.5421,-.8899;-1.8838,3.0717,-.0532;-1.9718,4.4253,-.8601;.8011,-.3488,2.0973;1.6086,-.4133,1.5236;.7903,.5572,2.4574;.4005,-3.1503,2.1324;1.0903,-3.3232,1.4651;.5559,-2.2331,2.4211;-1.8433,1.8688,-3.0679;-1.8235,2.5337,-2.3464;-2.743,1.8575,-3.406;.471,2.4162,2.4267;.8522,3.0171,3.0737;.806,2.7034,1.5332;-.195,-2.989,-1.6642;-.3018,-2.068,-1.9691;-.9048,-3.1279,-1.0119;1.9518,.9505,-1.6575;2.3732,1.1012,-2.5092;1.0786,.5101,-1.8403;-1.4299,-.3667,.5899;-1.8208,-1.2584,.6597;1.2321,-3.2382,-.8298;-.6096,-.3975,1.1474;2.5348,-4.0679,-.5227; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF3/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 CONF3 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 1296.8878236675 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) -0.0449934893 0.000000 3.403991 0.000000 1.866724 4.259745 0.000000 7.087574 5.557241 6.318845 0.000000 6.296956 4.623483 5.714963 0.978749 0.000000 4.344583 4.484422 4.046692 4.377764 3.739694 0.000000 4.314726 3.838527 4.011296 3.596518 2.860688 0.988236 0.000000 6.937012 5.624487 5.989747 0.974703 1.539362 4.689561 3.910159 0.000000 5.315717 5.248261 4.980769 4.319208 3.803004 0.981818 1.566664 4.773144 0.000000 3.928744 0.997789 4.809427 5.383401 4.412272 4.161801 3.531820 5.622871 4.807032 0.000000 4.686467 1.579872 5.698595 5.950601 4.994889 5.017803 4.387499 6.238875 5.588262 0.961504 0.000000 2.815623 4.724662 0.974738 5.863947 5.384328 4.090379 4.001266 5.434360 4.948620 5.261161 6.174254 0.000000 3.254083 5.132782 1.557701 5.654479 5.226331 3.527288 3.609495 5.301985 4.304338 5.511776 6.461210 0.973973 0.000000 6.512559 6.848242 5.025006 3.649170 3.892918 4.112100 3.963376 3.263017 4.181988 6.937072 7.808765 4.242034 3.656900 0.000000 5.788057 6.494241 4.302728 4.130686 4.158425 3.513230 3.530145 3.827833 3.691959 6.591873 7.506587 3.573997 2.858580 0.976436 0.000000 6.921458 6.964349 5.603079 3.224606 3.546735 3.906455 3.765376 3.073979 3.762278 6.916976 7.750548 4.915656 4.284184 0.973742 1.554790 0.000000 7.786816 7.144257 6.816811 2.630246 3.064981 4.039111 3.810110 3.042339 3.533360 6.852430 7.551960 6.296982 5.697665 2.863229 3.301596 1.918213 0.000000 7.492252 6.505430 6.590574 1.633363 2.153962 4.027999 3.560670 2.143639 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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:3.6365,.1209,1.3769;3.0519,.0993,-1.9765;2.2285,-.8781,2.087;-2.4376,-.7434,-2.1717;-1.5468,-.3379,-2.1692;-.2153,1.9259,.4931;-.1704,1.3041,-.2738;-2.2999,-1.6176,-1.7631;-1.0171,2.4713,.339;2.6709,.9464,-2.3408;3.1208,1.1321,-3.1701;1.4221,-1.4156,2.1914;.7313,-.8079,2.5109;-2.7457,-1.1745,1.4388;-2.0674,-.6844,1.9419;-3.2432,-.5014,.9412;-3.9124,.614,-.4686;-3.4049,.1253,-1.183;-4.8458,.5399,-.6901;.8318,-2.0806,-.3359;.9982,-1.9141,.6284;.0126,-2.6068,-.3875;3.4337,-1.2655,-1.0948;3.6627,-.9408,-.2042;2.6321,-1.804,-.9664;-2.6886,3.0191,.1015;-3.2151,2.2232,-.1274;-2.9395,3.7036,-.5249;-1.8527,-2.8891,-.3902;-2.244,-3.7605,-.2781;-2.1827,-2.3253,.3623;2.5739,2.2547,.1951;1.6187,2.3447,.3748;2.6374,2.0266,-.7496;-.7044,.3773,2.6154;-.8767,.9004,3.4043;-.5138,1.0185,1.8788;.1,.1963,-1.5729;.8751,.5183,-2.0715;3.2729,.9738,1.0109;.4055,-.6347,-1.1248;4.4219,.3446,1.8848; 0.4096543 0.2487854 0.2337576 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= 1.55D-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 -1070.69584583623 -1070.69584584 1 1.067239450942e+03 -5.126558388199e+03 1.691780261243e+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. PT12859S Tue Nov 5 03:23:00 2024 -19.14403 -19.14144 -19.13901 -19.13700 -19.13621 -19.13539 -19.12599 -19.12507 -19.11941 -19.11831 -19.11819 -19.11807 -19.11660 -19.10825 -1.03987 -1.03509 -1.03253 -1.02883 -1.02608 -1.02322 -1.01968 -1.01319 -1.00658 -1.00438 -1.00372 -1.00001 -0.99704 -0.98901 -0.55932 -0.55768 -0.55604 -0.55343 -0.55171 -0.55088 -0.54168 -0.54045 -0.53644 -0.53154 -0.52802 -0.52677 -0.52556 -0.52181 -0.45394 -0.44530 -0.44157 -0.42746 -0.42207 -0.41678 -0.40962 -0.40183 -0.39926 -0.39199 -0.38591 -0.38294 -0.37664 -0.35908 -0.34252 -0.33745 -0.33704 -0.33474 -0.33288 -0.33043 -0.32853 -0.32616 -0.32237 -0.31876 -0.31759 -0.31645 -0.31530 -0.30665 -0.01124 0.01009 0.02209 0.02313 0.03464 0.04404 0.06435 0.06798 0.08249 0.08776 0.09044 0.10203 0.10459 0.10980 0.11375 0.11741 0.11813 0.12658 0.13119 0.13934 0.14294 0.14649 0.15677 0.15902 0.16333 0.16687 0.17087 0.17732 0.18158 0.18531 0.18932 0.19513 0.19727 0.20034 0.20705 0.21387 0.21982 0.22249 0.22379 0.22770 0.22894 0.23350 0.23839 0.24279 0.24688 0.25161 0.25195 0.25906 0.26120 0.26357 0.26470 0.27209 0.27294 0.27348 0.27814 0.27894 0.28369 0.28388 0.28970 0.29615 0.29668 0.30030 0.30335 0.30789 0.31005 0.31985 0.33080 0.34049 0.34620 0.35474 0.37293 0.38498 0.39191 0.41194 0.43834 0.44299 0.44897 0.45450 0.45683 0.46610 0.47612 0.49124 0.49797 0.50960 0.51453 0.53283 0.53780 0.53873 0.55356 0.55984 0.56413 0.56677 0.57575 0.58135 0.58750 0.58914 0.59783 0.60447 0.61069 0.61875 0.62119 0.63231 0.63746 0.64091 0.65062 0.65902 0.66153 0.67095 0.68106 0.69609 0.70906 0.71554 0.93160 0.93373 0.94711 0.95815 0.96246 0.96622 0.97745 0.97995 0.99049 0.99965 1.00363 1.00658 1.01181 1.01321 1.01703 1.03502 1.03557 1.04234 1.04431 1.04710 1.04735 1.05953 1.06071 1.06254 1.07144 1.07822 1.08015 1.08464 1.09151 1.09706 1.10643 1.10873 1.11220 1.12695 1.12949 1.13231 1.15113 1.15148 1.16148 1.17149 1.17815 1.20366 1.23684 1.25136 1.25957 1.26347 1.27119 1.28572 1.28652 1.29867 1.30660 1.30857 1.31259 1.32525 1.33579 1.34198 1.35181 1.36096 1.36327 1.37022 1.37698 1.38906 1.39920 1.40576 1.41272 1.42376 1.43515 1.43938 1.44616 1.45212 1.46757 1.47297 1.48407 1.48524 1.49435 1.50128 1.51175 1.52540 1.52864 1.53417 1.55949 1.56263 1.56623 1.57683 1.58740 1.59600 1.60641 1.61010 1.62008 1.62871 1.64600 1.65737 1.67682 1.68815 1.70329 1.71691 1.72795 1.73521 1.74782 1.75143 1.75472 1.75892 1.78113 1.79304 1.80227 1.80319 1.81842 1.82487 1.82794 1.83968 1.86630 1.88289 2.01277 2.02319 2.02799 2.03638 2.04007 2.04484 2.16716 2.19876 2.20981 2.23461 2.24280 2.24574 2.25264 2.26685 2.29301 2.30719 2.31742 2.32165 2.33359 2.34787 2.35972 2.37851 2.38578 2.40222 2.42438 2.43001 2.44874 2.47027 2.49599 2.50300 2.51186 2.52362 2.53380 2.55963 2.63965 2.64479 2.65087 2.66560 2.66867 2.68809 2.70473 2.70604 2.71976 2.72767 2.74175 2.75314 2.75424 2.76873 2.78642 2.80057 2.82976 2.85321 2.85947 2.88497 2.89544 2.93096 3.05861 3.06706 3.07246 3.07804 3.08030 3.08616 3.09804 3.11145 3.11617 3.12000 3.12221 3.12566 3.12817 3.13428 3.14126 3.14416 3.14887 3.15673 3.16267 3.17130 3.17216 3.18480 3.19655 3.20046 3.20497 3.20869 3.22574 3.22948 3.27935 3.29672 3.30231 3.30524 3.30711 3.31000 3.32891 3.32977 3.34197 3.34505 3.34646 3.36424 3.37266 3.38823 3.66694 3.67044 3.67996 3.69045 3.70678 3.71031 3.72601 3.73547 3.75132 3.75921 3.76288 3.77823 3.78022 3.79588 3.89196 3.90032 3.90496 3.91008 3.91354 3.91735 3.92309 3.92793 3.93339 3.93914 3.94438 3.97171 3.98224 4.00554 4.97252 5.00333 5.00766 5.01159 5.02250 5.02732 5.03437 5.03782 5.04456 5.05566 5.06334 5.09888 5.12678 5.13936 5.38236 5.38598 5.39116 5.40184 5.41922 5.43117 5.44066 5.44672 5.45642 5.47611 5.48571 5.50280 5.51778 5.53354 5.64796 5.65290 5.65797 5.66448 5.67075 5.67378 5.68267 5.68774 5.69704 5.71612 5.72226 5.72887 5.74839 5.76148 49.86752 49.89785 49.90074 49.91133 49.91226 49.91738 49.93365 49.93894 49.94318 49.94912 49.95415 49.95766 49.97024 49.97990 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 -0.762988 0.406119 0.344956 -0.636740 0.339657 -0.803985 0.383078 0.335874 0.440545 -0.769098 0.320022 -0.654037 0.351424 -0.672958 0.381549 0.338317 -0.763847 0.430976 0.293128 -0.824449 0.393900 0.406691 -0.620185 0.335967 0.333286 -0.671799 0.389129 0.276670 -0.749685 0.302583 0.405205 -0.639607 0.343775 0.333293 -0.734972 0.295631 0.394642 -0.780074 0.387420 0.410467 0.403524 0.306597 -0.00000 -2.0948 2.1151 -0.6566 3.0484 -79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163 8.0082 -5.2890 -2.7193 2.4480 2.4737 -1.2163 -43.4132 -25.3135 13.7721 -65.5029 33.4378 -8.8024 42.1502 46.6982 -28.3087 0.2862 -2766.8138 -1399.4505 -1177.9249 17.1618 252.9182 14.5782 -50.3592 -156.8942 34.2354 -829.8989 -722.5692 -505.5319 -74.2455 45.6307 27.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6958458 RMSD=2.379e-09 Dipole=-0.7774682,0.555413,-0.7249104 Quadrupole=-0.8719223,5.6310358,-4.7591135,-2.582819,-0.3892055,0.794247 PG=C01 [X(H28O14)] 0 2.0040184347 -3.3311260196 -0.2060307378 0 -1.0455568042 -3.2353114673 1.3032944546 0 2.7221837114 -1.6390866571 0.1193921809 0 -2.1432773856 2.2124286532 1.3114154067 0 -2.1064141271 1.2597620934 1.0900185169 0 -0.4495268726 -0.1891608577 -1.9333332182 0 -0.8390706208 -0.1906153755 -1.0251124849 0 -1.3782162079 2.3475269295 1.9000372505 0 -1.0073236143 0.42828051 -2.4544813599 0 -1.8176403532 -3.1240229283 0.6811333494 0 -2.5142859348 -3.7171564409 0.9767129857 0 2.855117792 -0.7207304238 0.4178280619 0 2.7091847109 -0.1582887602 -0.3638284148 0 1.1155185779 3.1188397925 -0.0579313799 0 1.5021261705 2.4202496962 -0.620011818 0 0.2749873461 3.3651495471 -0.4833863408 0 -1.5912991824 3.542051028 -0.8898613666 0 -1.8837634379 3.0716584599 -0.0532279669 0 -1.9717673047 4.4253180859 -0.8601013483 0 0.8011011757 -0.348833058 2.0973071106 0 1.6085828468 -0.4132649781 1.5235770292 0 0.7903264366 0.5571860182 2.4574397205 0 0.4004966288 -3.150339482 2.1324374183 0 1.0903301929 -3.3232475032 1.4651363955 0 0.5559489608 -2.2330762101 2.4211423563 0 -1.8433285323 1.8687956605 -3.0679265275 0 -1.8235463115 2.533652776 -2.3463894576 0 -2.7429712353 1.8574842062 -3.4060162829 0 0.4709746326 2.4162337242 2.4266694379 0 0.8522007178 3.0171206846 3.0737373524 0 0.8059892611 2.7034226014 1.5332252043 0 -0.1949608765 -2.9890293374 -1.664159136 0 -0.3017622031 -2.0680005295 -1.9691010948 0 -0.904774738 -3.1278508214 -1.0119058128 0 1.9517964395 0.9505484 -1.6574871481 0 2.3731701441 1.1011678948 -2.5091822178 0 1.0786182887 0.5100588715 -1.8403433459 0 -1.4298916442 -0.3666610892 0.5898956017 0 -1.8207744321 -1.2584387414 0.6596814044 0 1.2321096436 -3.238207435 -0.8297650949 0 -0.6095658409 -0.3975003369 1.147359465 0 2.5348481412 -4.0679453587 -0.5226814984 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:2.004,-3.3311,-.206;-1.0456,-3.2353,1.3033;2.7222,-1.6391,.1194;-2.1433,2.2124,1.3114;-2.1064,1.2598,1.09;-.4495,-.1892,-1.9333;-.8391,-.1906,-1.0251;-1.3782,2.3475,1.9;-1.0073,.4283,-2.4545;-1.8176,-3.124,.6811;-2.5143,-3.7172,.9767;2.8551,-.7207,.4178;2.7092,-.1583,-.3638;1.1155,3.1188,-.0579;1.5021,2.4202,-.62;.275,3.3651,-.4834;-1.5913,3.5421,-.8899;-1.8838,3.0717,-.0532;-1.9718,4.4253,-.8601;.8011,-.3488,2.0973;1.6086,-.4133,1.5236;.7903,.5572,2.4574;.4005,-3.1503,2.1324;1.0903,-3.3232,1.4651;.5559,-2.2331,2.4211;-1.8433,1.8688,-3.0679;-1.8235,2.5337,-2.3464;-2.743,1.8575,-3.406;.471,2.4162,2.4267;.8522,3.0171,3.0737;.806,2.7034,1.5332;-.195,-2.989,-1.6642;-.3018,-2.068,-1.9691;-.9048,-3.1279,-1.0119;1.9518,.9505,-1.6575;2.3732,1.1012,-2.5092;1.0786,.5101,-1.8403;-1.4299,-.3667,.5899;-1.8208,-1.2584,.6597;1.2321,-3.2382,-.8298;-.6096,-.3975,1.1474;2.5348,-4.0679,-.5227; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF3/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 CONF3 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 1296.8878236675 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) -0.0449934893 0.000000 3.403991 0.000000 1.866724 4.259745 0.000000 7.087574 5.557241 6.318845 0.000000 6.296956 4.623483 5.714963 0.978749 0.000000 4.344583 4.484422 4.046692 4.377764 3.739694 0.000000 4.314726 3.838527 4.011296 3.596518 2.860688 0.988236 0.000000 6.937012 5.624487 5.989747 0.974703 1.539362 4.689561 3.910159 0.000000 5.315717 5.248261 4.980769 4.319208 3.803004 0.981818 1.566664 4.773144 0.000000 3.928744 0.997789 4.809427 5.383401 4.412272 4.161801 3.531820 5.622871 4.807032 0.000000 4.686467 1.579872 5.698595 5.950601 4.994889 5.017803 4.387499 6.238875 5.588262 0.961504 0.000000 2.815623 4.724662 0.974738 5.863947 5.384328 4.090379 4.001266 5.434360 4.948620 5.261161 6.174254 0.000000 3.254083 5.132782 1.557701 5.654479 5.226331 3.527288 3.609495 5.301985 4.304338 5.511776 6.461210 0.973973 0.000000 6.512559 6.848242 5.025006 3.649170 3.892918 4.112100 3.963376 3.263017 4.181988 6.937072 7.808765 4.242034 3.656900 0.000000 5.788057 6.494241 4.302728 4.130686 4.158425 3.513230 3.530145 3.827833 3.691959 6.591873 7.506587 3.573997 2.858580 0.976436 0.000000 6.921458 6.964349 5.603079 3.224606 3.546735 3.906455 3.765376 3.073979 3.762278 6.916976 7.750548 4.915656 4.284184 0.973742 1.554790 0.000000 7.786816 7.144257 6.816811 2.630246 3.064981 4.039111 3.810110 3.042339 3.533360 6.852430 7.551960 6.296982 5.697665 2.863229 3.301596 1.918213 0.000000 7.492252 6.505430 6.590574 1.633363 2.153962 4.027999 3.560670 2.143639 3.677174 6.239401 6.895386 6.087783 5.623540 2.999657 3.494256 2.220671 1.003374 0.000000 8.740544 8.013950 7.731079 3.105122 3.720463 4.976189 4.755741 3.505408 4.410046 7.706602 8.364694 7.170337 6.570164 3.446984 4.018193 2.512723 0.962186 1.578348 0.000000 3.955559 3.517436 3.044250 3.980836 3.472154 4.223225 3.530538 3.472563 4.959141 4.070016 4.857276 2.679168 3.119980 4.094956 3.942471 4.553069 5.457631 4.851089 6.263193 0.000000 3.414941 3.880326 2.171286 4.584292 4.097340 4.029425 3.540678 4.084686 4.834885 4.449374 5.311573 1.694422 2.199690 3.901288 3.554590 4.481383 5.631026 5.179526 6.474003 0.992645 0.000000 4.866836 4.368702 3.744616 3.557981 3.279415 4.623111 3.916926 2.866809 5.232125 4.848511 5.602055 3.171191 3.486183 3.604846 3.667202 4.098621 5.077990 4.447109 5.796351 0.975029 1.575886 0.000000 2.841197 1.669062 3.424393 5.992007 5.178826 5.101138 4.501846 5.783110 5.985675 2.650869 3.186367 3.855911 4.529211 6.679190 6.310390 7.022100 7.608524 6.979129 8.483720 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2.948308 3.716636 3.018400 3.831083 3.555380 3.654452 4.097962 3.939868 4.195152 4.542481 3.885879 5.398617 1.701397 2.249883 2.141830 3.093336 3.398621 2.519977 4.942358 4.719289 5.510862 3.274340 4.184176 3.430512 3.846109 3.549315 3.493478 4.030506 4.951062 3.549648 0.992296 1.563992 3.920511 0.000000 0.961744 4.104481 2.519267 8.043125 7.247523 5.093270 5.164248 7.895564 6.041099 4.613493 5.278730 3.491558 3.916764 7.340325 6.570591 7.769132 8.664408 8.409427 9.620757 4.868472 4.289735 5.772029 3.528047 2.567611 3.993606 7.803307 8.118042 8.442731 7.416389 8.121803 7.284719 3.149427 3.760089 3.599184 5.178128 5.540041 4.981462 5.536831 5.316273 1.574768 5.113565 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:3.6365,.1209,1.3769;3.0519,.0993,-1.9765;2.2285,-.8781,2.087;-2.4376,-.7434,-2.1717;-1.5468,-.3379,-2.1692;-.2153,1.9259,.4931;-.1704,1.3041,-.2738;-2.2999,-1.6176,-1.7631;-1.0171,2.4713,.339;2.6709,.9464,-2.3408;3.1208,1.1321,-3.1701;1.4221,-1.4156,2.1914;.7313,-.8079,2.5109;-2.7457,-1.1745,1.4388;-2.0674,-.6844,1.9419;-3.2432,-.5014,.9412;-3.9124,.614,-.4686;-3.4049,.1253,-1.183;-4.8458,.5399,-.6901;.8318,-2.0806,-.3359;.9982,-1.9141,.6284;.0126,-2.6068,-.3875;3.4337,-1.2655,-1.0948;3.6627,-.9408,-.2042;2.6321,-1.804,-.9664;-2.6886,3.0191,.1015;-3.2151,2.2232,-.1274;-2.9395,3.7036,-.5249;-1.8527,-2.8891,-.3902;-2.244,-3.7605,-.2781;-2.1827,-2.3253,.3623;2.5739,2.2547,.1951;1.6187,2.3447,.3748;2.6374,2.0266,-.7496;-.7044,.3773,2.6154;-.8767,.9004,3.4043;-.5138,1.0185,1.8788;.1,.1963,-1.5729;.8751,.5183,-2.0715;3.2729,.9738,1.0109;.4055,-.6347,-1.1248;4.4219,.3446,1.8848; 0.4096543 0.2487854 0.2337576 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= 8.47D-05 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= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70726719763 -1070.73654060607 -0.029273408431 -1070.73671059076 -0.000169984690 -1070.73681694853 -0.000106357779 -1070.73683397987 -0.000017031340 -1070.73683472095 -0.000000741081 -1070.73683479004 -0.000000069089 -1070.73683480158 -0.000000011531 -1070.73683480167 -0.000000000095 -1070.73683480171 -0.000000000042 -1070.73683480 10 1.067127453095e+03 -5.126744121946e+03 1.692037003870e+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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1.91100 1.91545 1.93745 1.95521 2.01958 2.02472 2.03533 2.04873 2.05874 2.07203 2.07702 2.10061 2.11169 2.14332 2.15371 2.15647 2.17249 2.17590 2.17992 2.18515 2.19925 2.21129 2.21669 2.25500 2.25756 2.26835 2.29315 2.29561 2.31226 2.32528 2.34879 2.38141 2.69783 2.70895 2.71055 2.72600 2.73706 2.74890 2.75414 2.75546 2.77149 2.77924 2.79356 2.80730 2.80981 2.83274 2.84448 2.85589 2.86172 2.87781 2.90431 2.92324 2.93303 2.96243 2.98501 3.01092 3.01630 3.05370 3.08140 3.08833 3.10842 3.13788 3.14574 3.16276 3.17034 3.18076 3.19091 3.19845 3.20681 3.21422 3.23073 3.23884 3.24586 3.24953 3.26407 3.27807 3.28858 3.29592 3.29789 3.31024 3.32402 3.33486 3.33958 3.34644 3.35323 3.35867 3.37521 3.38023 3.38267 3.39107 3.39364 3.40139 3.40565 3.41655 3.41925 3.42084 3.42712 3.43827 3.44735 3.45056 3.45369 3.45610 3.46815 3.47492 3.47845 3.48135 3.49435 3.49769 3.50111 3.50641 3.51332 3.51614 3.52055 3.53316 3.53548 3.53997 3.54283 3.54685 3.55928 3.56796 3.57128 3.57603 3.59391 3.60014 3.61694 3.63066 3.63577 3.64734 3.65713 3.68866 3.77284 3.80961 3.81566 3.81931 3.82280 3.86428 3.88431 3.91776 3.92239 3.93871 3.95760 3.96188 3.97606 3.99656 4.01905 4.01997 4.02810 4.03033 4.05200 4.05650 4.11346 4.12726 4.13671 4.14635 4.14824 4.15936 4.16767 4.17321 4.18125 4.18660 4.19636 4.21538 4.22552 4.23728 4.25260 4.26123 4.28072 4.29242 4.29460 4.31227 4.31916 4.33000 4.33640 4.33784 4.34716 4.35140 4.35500 4.36099 4.37373 4.37580 4.38778 4.40845 4.42826 4.43351 4.44750 4.45132 4.63641 4.63880 4.64088 4.64319 4.64857 4.64991 4.69854 4.71772 4.72884 4.73023 4.74057 4.74873 4.76484 4.78041 4.81894 4.83582 4.85001 4.85546 4.86854 4.87081 4.87624 4.88142 4.88683 4.89501 4.89722 4.91184 4.92126 4.93936 5.08178 5.08393 5.09026 5.10593 5.10901 5.11887 5.13216 5.13395 5.13792 5.14754 5.15743 5.15860 5.16461 5.16887 5.17698 5.18503 5.19905 5.20832 5.22136 5.23470 5.23861 5.24342 5.25793 5.26282 5.26726 5.27129 5.28075 5.28383 5.29019 5.29318 5.29791 5.30908 5.31880 5.32467 5.32922 5.33259 5.34124 5.34593 5.35301 5.35863 5.36253 5.37045 5.37306 5.37926 5.38898 5.39093 5.40011 5.40785 5.40878 5.41950 5.42239 5.44286 5.44875 5.45049 5.45612 5.46465 5.46895 5.47868 5.48171 5.49190 5.49821 5.50485 5.51030 5.51939 5.52816 5.53398 5.54010 5.54414 5.55143 5.55939 5.56449 5.56993 5.57300 5.58159 5.58272 5.58813 5.59245 5.59663 5.59847 5.60763 5.61027 5.62440 5.62523 5.63289 5.64134 5.65608 5.66118 5.66905 5.68654 5.70424 5.71203 5.72563 5.73386 5.74373 5.74953 5.75629 5.76273 5.77005 5.77860 5.81071 5.81241 5.83580 5.84483 5.84846 5.86035 5.87469 5.88933 5.90119 5.90857 5.92328 5.96447 5.99649 6.90276 6.92452 6.92629 6.93725 6.94127 6.96457 6.97057 6.98019 6.99509 7.00454 7.01065 7.01746 7.01848 7.02603 7.03257 7.03469 7.04218 7.05083 7.06016 7.07979 7.09141 7.09657 7.10613 7.11654 7.14784 7.15342 7.16087 7.20696 14.34944 14.35512 14.35718 14.36406 14.36939 14.37391 14.39028 14.39560 14.40082 14.40249 14.40726 14.40758 14.41000 14.41273 14.41663 14.41844 14.41998 14.42432 14.42909 14.43541 14.43661 14.44534 14.45218 14.45655 14.45753 14.46085 14.46437 14.46515 14.46919 14.47411 14.47514 14.48145 14.48698 14.49164 14.49960 14.50236 14.50560 14.51755 14.52020 14.52859 14.54341 14.55614 14.65706 14.65908 14.66456 14.66883 14.67090 14.67595 14.67948 14.68586 14.69436 14.69968 14.70197 14.70859 14.71580 14.72573 15.02134 15.03460 15.04038 15.04311 15.04444 15.06317 15.06609 15.07110 15.08134 15.08182 15.08556 15.08698 15.08849 15.09746 49.99454 50.01814 50.02401 50.02756 50.03197 50.04118 50.04943 50.06369 50.06960 50.07681 50.08576 50.09511 50.10417 50.14707 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 -0.753457 0.458416 0.355076 -0.676080 0.360766 -0.896304 0.483003 0.313949 0.437986 -0.727488 0.275952 -0.716499 0.356527 -0.712232 0.385516 0.341266 -0.777618 0.515898 0.250182 -0.843325 0.461607 0.369566 -0.633898 0.329313 0.300430 -0.681664 0.433498 0.233241 -0.734397 0.263895 0.478288 -0.661469 0.347912 0.310435 -0.749907 0.256644 0.484420 -0.868338 0.360474 0.483088 0.518799 0.266532 -0.00000 -1.9763 2.0085 -0.5976 2.8804 -78.7404 -91.3864 -89.0773 2.3994 2.2858 -1.1039 7.6610 -4.9850 -2.6759 2.3994 2.2858 -1.1039 -40.2766 -24.0782 13.0102 -62.9495 31.6122 -8.5594 40.3720 44.7460 -26.6905 -0.0059 -2760.8319 -1390.9542 -1172.9498 17.2701 244.9146 15.3756 -46.0377 -152.3340 30.8367 -823.5049 -716.8265 -500.1928 -70.0278 43.0924 26.8267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7368348 RMSD=1.308e-09 Dipole=-0.7281905,0.5239799,-0.6924147 Quadrupole=-0.9323943,5.4218755,-4.4894811,-2.4203052,-0.366043,0.7805065 PG=C01 [X(H28O14)] 0 2.0040184347 -3.3311260196 -0.2060307378 0 -1.0455568042 -3.2353114673 1.3032944546 0 2.7221837114 -1.6390866571 0.1193921809 0 -2.1432773856 2.2124286532 1.3114154067 0 -2.1064141271 1.2597620934 1.0900185169 0 -0.4495268726 -0.1891608577 -1.9333332182 0 -0.8390706208 -0.1906153755 -1.0251124849 0 -1.3782162079 2.3475269295 1.9000372505 0 -1.0073236143 0.42828051 -2.4544813599 0 -1.8176403532 -3.1240229283 0.6811333494 0 -2.5142859348 -3.7171564409 0.9767129857 0 2.855117792 -0.7207304238 0.4178280619 0 2.7091847109 -0.1582887602 -0.3638284148 0 1.1155185779 3.1188397925 -0.0579313799 0 1.5021261705 2.4202496962 -0.620011818 0 0.2749873461 3.3651495471 -0.4833863408 0 -1.5912991824 3.542051028 -0.8898613666 0 -1.8837634379 3.0716584599 -0.0532279669 0 -1.9717673047 4.4253180859 -0.8601013483 0 0.8011011757 -0.348833058 2.0973071106 0 1.6085828468 -0.4132649781 1.5235770292 0 0.7903264366 0.5571860182 2.4574397205 0 0.4004966288 -3.150339482 2.1324374183 0 1.0903301929 -3.3232475032 1.4651363955 0 0.5559489608 -2.2330762101 2.4211423563 0 -1.8433285323 1.8687956605 -3.0679265275 0 -1.8235463115 2.533652776 -2.3463894576 0 -2.7429712353 1.8574842062 -3.4060162829 0 0.4709746326 2.4162337242 2.4266694379 0 0.8522007178 3.0171206846 3.0737373524 0 0.8059892611 2.7034226014 1.5332252043 0 -0.1949608765 -2.9890293374 -1.664159136 0 -0.3017622031 -2.0680005295 -1.9691010948 0 -0.904774738 -3.1278508214 -1.0119058128 0 1.9517964395 0.9505484 -1.6574871481 0 2.3731701441 1.1011678948 -2.5091822178 0 1.0786182887 0.5100588715 -1.8403433459 0 -1.4298916442 -0.3666610892 0.5898956017 0 -1.8207744321 -1.2584387414 0.6596814044 0 1.2321096436 -3.238207435 -0.8297650949 0 -0.6095658409 -0.3975003369 1.147359465 0 2.5348481412 -4.0679453587 -0.5226814984