Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF93 gas EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,-1.7134,-1.3785;.3585,-.7074,-2.2572;-1.3462,-2.1905,-1.8317;.8202,-2.7723,-1.4014;-.2802,-1.1833,-.0303;-1.7478,4.4665,-3.4365;-1.411,2.0206,1.4671;-.0781,4.9204,-.7087;-.3841,4.7443,-1.6286;-2.7719,-.358,.7305;-3.2597,-.1464,-.1113;.8247,5.2327,-.7891;-2.4333,.6816,1.47;-.9045,4.1183,-3.1422;-1.0606,3.1711,-2.956;-1.9922,1.4834,2.0903;-1.397,1.0113,2.7699;2.2371,.1479,3.1056;2.9436,.5037,3.6475;2.4102,-.8345,2.9931;3.2789,-.0854,-1.232;3.4278,-.9752,-.8712;2.686,-.2234,-1.9772;-3.6773,.1386,-1.6985;-3.4938,-.7009,-2.1301;-2.9465,.7233,-1.9781;2.4799,-2.3951,2.6809;2.7839,-2.5389,1.7681;1.5436,-2.6568,2.6777;-.5206,.0918,3.6591;-.612,-.8312,3.3677;.4382,.2565,3.6212;-.3128,-2.4629,2.3356;-.9785,-3.1529,2.3691;-.317,-2.1169,1.4132;3.0952,-2.6875,-.0768;2.2304,-2.8022,-.522;3.6382,-3.4291,-.3528;-1.3439,1.5877,-2.1521;-1.0927,1.8599,-1.241;-.7333,.8698,-2.3749;-.4738,2.5099,.278;-.2888,3.4559,.0372;.3817,2.0275,.3701;1.5283,.8143,.5796;1.8873,.6756,1.481;.3635,-.4731,.1839;2.244,.6028,-.0677;-1.9229,-.749,.426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372163/Gau-282625.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372163/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF93/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 15-agua-BF3/ CONF93 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 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4233 1.3804 1.4248 1.4561 1.9218 1.6622 1.7195 0.9822 1.7594 0.9587 1.0073 1.5912 0.9853 0.9586 1.657 1.7186 0.9956 1.3201 0.983 1.6658 1.1055 0.9779 1.7983 1.0193 1.5506 0.9588 1.0039 1.8745 1.7435 1.593 0.9716 0.9623 1.703 1.9167 0.9617 0.9768 1.8291 0.9728 0.9722 1.8769 1.8976 0.9722 0.9737 0.9594 0.9851 0.9794 0.9596 0.9835 0.9684 1.7644 0.9936 0.9864 1.6824 0.9802 1.7806 0.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 10 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 21 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 22 22 22 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 11 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 22 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 37 35 47 49 47 49 49 12 43 43 13 49 49 24 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 36 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 110.1851 106.5271 110.4406 109.0197 109.9276 110.6794 114.9471 124.9149 125.5762 113.5068 115.1197 102.9145 84.0489 112.1391 105.8098 102.8697 116.453 115.5853 104.2371 105.381 164.7386 113.8573 105.6475 103.5031 164.4042 105.6515 108.8189 105.7326 107.4266 122.0132 124.2024 104.6533 103.0837 92.6481 104.5148 102.0841 102.2978 160.9863 103.3235 100.8109 104.5481 164.933 110.0193 102.8407 104.9599 156.2387 109.752 115.7148 103.9723 161.0886 126.798 102.0534 106.4077 111.4339 93.9784 118.2276 108.0362 115.9595 106.1684 126.6318 97.4817 116.7783 105.4556 102.9416 104.9066 162.2618 108.8712 125.7028 106.904 101.9658 101.796 109.0779 162.8096 117.7863 92.7442 124.5112 109.9758 107.8771 99.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 8 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 16 18 27 5 4 39 8 18 5 21 5 7 9 13 17 20 28 35 37 40 43 46 47 48 49 7 9 13 17 20 28 35 37 40 43 46 47 48 49 42 14 16 30 27 36 33 36 42 42 45 45 45 10 42 14 16 30 27 36 33 36 42 42 45 45 45 10 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 6 1 1 5 16 7 1 15 13 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9514 181.3115 171.9513 171.9934 170.3652 169.5233 176.4353 183.6455 167.0065 170.0981 180.2437 167.858 174.6499 178.4024 179.1528 188.8358 184.5362 183.7894 179.8167 186.8785 188.7543 172.0749 179.5975 189.2636 179.9663 175.6184 188.4337 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 7 7 13 13 13 13 13 17 17 17 13 49 10 10 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 48 22 22 22 23 23 23 21 21 21 11 25 24 24 24 20 20 20 29 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 10 10 11 11 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 24 24 26 26 26 27 27 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 30 30 30 30 42 42 42 42 42 42 11 11 24 24 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 22 22 45 45 45 45 45 45 36 36 36 26 26 39 39 39 36 36 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 45 41 41 41 37 37 37 35 47 49 35 47 49 35 47 49 39 22 28 38 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 15 7 40 44 7 40 44 7 17 7 17 31 32 31 32 40 43 44 40 43 44 24 24 25 26 39 39 26 40 41 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 36 36 44 46 47 44 46 47 28 37 38 39 39 15 40 41 22 37 38 22 37 38 33 33 34 35 18 18 7 43 44 7 43 44 7 43 44 2 2 2 45 45 45 46 47 48 63.3701 -178.5132 -58.2681 81.4897 -159.6292 -38.6014 -157.9287 -30.2828 100.8509 80.2809 -152.0732 -20.9394 -40.2075 87.4384 -141.4278 30.7231 -51.1907 61.1157 -170.4825 -23.5427 -143.6469 -151.2351 88.6607 106.8408 -13.2634 82.7587 -55.2141 -48.7843 173.2429 -160.1744 61.8528 102.4368 -136.654 -23.3358 -118.9095 1.9997 115.3179 -30.2171 90.6921 -155.9897 -129.9245 117.3368 109.7131 -3.0255 -119.3631 -0.4088 103.7318 127.8653 -113.1803 -9.0398 -56.7537 -169.9872 56.3783 -56.8552 -108.1176 7.1812 2.7584 118.0571 15.9188 136.7969 -90.6752 125.184 -113.9378 18.5901 101.3604 -13.7824 61.5456 -46.3948 -103.0914 16.8577 100.9804 -14.651 -125.5606 -105.1481 145.0236 122.9053 13.077 28.312 -81.5163 -164.5227 -42.616 61.6444 -90.6617 169.8316 64.0573 146.582 47.0753 -58.699 41.772 -57.7346 -163.5089 -61.4004 44.8854 -155.5321 51.4482 -60.5846 -48.9846 157.9957 45.9629 -75.0023 36.1426 146.8836 26.0975 -80.8767 -160.5378 -48.58 61.1378 4.841 -95.3817 146.0451 111.9204 11.6977 -106.8755 37.6603 -77.4487 166.3674 45.0058 -91.6722 28.7494 137.0907 2.3227 -109.4328 5.9896 -128.7784 119.4661 -104.261 120.9711 9.2156 148.2864 -68.4175 41.7113 47.4817 -66.6482 -173.8859 -95.9953 18.3258 122.4321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 2120.4118706204 49 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= 598 RedAO= T EigKep= 7.24D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 27 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00165 0.00198 0.00332 0.00385 0.00535 0.00562 0.00570 0.00636 0.00687 0.00766 0.00864 0.00918 0.00979 0.01038 0.01077 0.01170 0.01302 0.01425 0.01472 0.01591 0.01644 0.01906 0.02012 0.02154 0.02171 0.02375 0.02561 0.02691 0.02747 0.02927 0.02978 0.03042 0.03209 0.03331 0.03472 0.03585 0.03682 0.03791 0.03933 0.04014 0.04265 0.04463 0.04543 0.04609 0.04680 0.04757 0.04884 0.05062 0.05077 0.05197 0.05369 0.05380 0.05403 0.05493 0.05528 0.05710 0.05760 0.05867 0.05952 0.06112 0.06253 0.06336 0.06422 0.06581 0.06789 0.06883 0.06921 0.07085 0.07238 0.07274 0.07384 0.07431 0.07686 0.07786 0.07862 0.08027 0.08179 0.08243 0.08499 0.08763 0.09036 0.09191 0.09256 0.09399 0.09497 0.09608 0.09695 0.10350 0.10527 0.10554 0.10946 0.11324 0.11763 0.12181 0.12455 0.13007 0.13210 0.13634 0.13780 0.14246 0.15020 0.15937 0.16241 0.17563 0.17999 0.19347 0.28986 0.35730 0.37421 0.37995 0.39443 0.40616 0.42750 0.43321 0.44887 0.46002 0.47061 0.47221 0.47525 0.47697 0.47786 0.48417 0.48617 0.49331 0.49824 0.50379 0.51007 0.51138 0.51375 0.51532 0.51772 0.52367 0.53258 0.55024 0.55238 0.55563 0.55693 0.55727 0.55838 0.57052 -9.60290361e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.72935 2.63670 2.69941 2.74535 3.52821 3.23071 3.22918 1.85537 3.33164 1.81688 1.90802 3.01475 1.86082 1.81612 3.23448 3.30935 1.87314 2.61061 1.85989 3.27904 2.04217 1.85465 3.39564 1.92561 2.95942 1.81755 1.89061 3.52135 3.39694 3.10123 1.83873 1.83061 3.25380 3.66636 1.82851 1.84483 3.58175 1.84304 1.84242 3.54787 3.55789 1.84638 1.84562 1.81885 1.87171 1.85230 1.81928 1.85495 1.83779 3.44591 1.86833 1.86410 3.24392 1.84900 3.41761 1.87022 1.91161 1.86915 1.91561 1.90883 1.92016 1.93772 2.01884 2.20634 2.16430 1.97327 1.96044 1.82576 1.51156 1.98432 1.86474 1.84769 2.18558 2.06248 1.80586 1.80836 2.78317 2.14566 1.85838 1.84678 2.84507 1.84298 1.88905 1.84603 1.88050 2.16291 2.23615 1.81441 1.74067 1.55425 1.82123 1.85207 1.74721 2.74700 1.73937 1.78687 1.80803 2.81025 2.02247 1.84032 1.84139 2.76523 1.97056 2.06633 1.82416 2.83126 2.19476 1.75167 1.86886 1.86909 1.64439 2.11319 1.86484 2.05428 1.85766 2.17713 1.72074 2.09757 1.84883 1.75149 1.82856 2.81686 1.92130 2.20471 1.86628 1.76797 1.74321 1.90578 2.80058 2.05758 1.64307 2.14945 1.96178 1.87838 1.71837 2.89875 2.90471 3.16748 3.01372 2.95341 2.98579 2.93950 2.95288 3.20189 2.88526 2.93841 3.12758 2.86919 3.05342 3.13343 3.10325 3.31389 3.20707 3.24319 3.15307 3.34259 3.25185 3.01040 3.18531 3.35223 3.12561 3.10693 3.30256 0.99610 3.06437 -1.11370 1.23012 -2.98299 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-0.00004 0.00018 -0.00023 0.00005 0.00000 -0.00004 0.00005 -0.00028 0.00006 0.00015 -0.00021 -0.00010 -0.00007 0.00002 -0.00005 -0.00027 -0.00012 -0.00016 0.00037 0.00032 -0.00014 0.00010 0.00013 -0.00007 0.00008 0.00006 0.00004 0.00002 0.00036 0.00030 0.00034 -0.00003 0.00004 0.00004 -0.00003 0.00005 0.00004 -0.00007 0.00001 0.00000 0.00087 -0.00023 0.00003 0.00012 -0.00003 0.00007 -0.00009 0.00002 -0.00007 0.00004 0.00002 -0.00029 -0.00008 -0.00040 -0.00004 -0.00036 -0.00002 0.00012 0.00008 0.00002 0.00016 0.00012 -0.00010 0.00004 -0.00000 0.00024 -0.00001 0.00024 -0.00001 -0.00030 0.00006 -0.00005 -0.00030 0.00006 -0.00005 0.00009 0.00006 -0.00001 -0.00003 0.00015 0.00003 0.00017 0.00005 -0.00006 0.00016 0.00001 -0.00003 0.00019 0.00004 0.00002 0.00008 -0.00017 -0.00014 -0.00040 0.00004 0.00017 -0.00028 -0.00017 0.00006 0.00009 0.00007 0.00011 -0.00008 -0.00005 0.00015 -0.00003 0.00011 -0.00024 -0.00019 -0.00010 -0.00025 -0.00019 -0.00011 -0.00010 -0.00004 0.00004 -0.00084 -0.00084 0.00022 0.00029 0.00010 0.00022 0.00029 0.00009 0.00068 0.00074 0.00068 -0.00034 -0.00032 0.00012 0.00040 0.00044 0.00012 0.00004 0.00004 -0.00005 -0.00013 -0.00012 -0.00012 -0.00007 0.00012 -0.00004 -0.00006 -0.00017 0.00034 0.00015 0.00022 -0.00007 -0.00026 -0.00019 0.00015 -0.00005 0.00002 -0.00098 -0.00099 -0.00076 0.00006 -0.00007 0.00002 -0.00018 0.00004 -0.00018 2.72940 2.63673 2.69944 2.74527 3.52808 3.23044 3.22919 1.85538 3.33211 1.81688 1.90807 3.01452 1.86082 1.81612 3.23448 3.30927 1.87312 2.61098 1.85986 3.27928 2.04201 1.85467 3.39553 1.92563 2.95939 1.81755 1.89067 3.52121 3.39690 3.10089 1.83874 1.83062 3.25363 3.66607 1.82851 1.84482 3.58197 1.84304 1.84242 3.54816 3.55797 1.84639 1.84564 1.81886 1.87171 1.85233 1.81929 1.85497 1.83780 3.44565 1.86833 1.86414 3.24362 1.84901 3.41740 1.87025 1.91157 1.86910 1.91565 1.90886 1.92019 1.93771 2.01878 2.20639 2.16436 1.97329 1.96046 1.82575 1.51148 1.98430 1.86473 1.84770 2.18561 2.06245 1.80578 1.80837 2.78326 2.14597 1.85837 1.84688 2.84506 1.84300 1.88907 1.84603 1.88043 2.16298 2.23606 1.81426 1.74078 1.55438 1.82120 1.85211 1.74721 2.74714 1.73936 1.78682 1.80801 2.81027 2.02247 1.84028 1.84134 2.76507 1.97053 2.06628 1.82414 2.83125 2.19500 1.75172 1.86884 1.86937 1.64442 2.11293 1.86484 2.05425 1.85766 2.17747 1.72062 2.09736 1.84911 1.75122 1.82860 2.81695 1.92149 2.20481 1.86615 1.76793 1.74313 1.90572 2.80078 2.05766 1.64299 2.14938 1.96199 1.87836 1.71824 2.89877 2.90458 3.16750 3.01369 2.95359 2.98557 2.93955 2.95288 3.20186 2.88531 2.93812 3.12765 2.86934 3.05321 3.13333 3.10318 3.31391 3.20703 3.24292 3.15295 3.34243 3.25221 3.01072 3.18517 3.35232 3.12574 3.10686 3.30264 0.99616 3.06440 -1.11368 1.23048 -2.98269 -0.86054 -2.69939 -0.46249 1.81187 1.47917 -2.56711 -0.29275 -0.63634 1.60056 -2.40827 0.55746 -0.76371 1.10439 -2.90924 -0.37615 -2.50412 -2.58578 1.56944 1.87128 -0.25669 1.43264 -0.94052 -0.84055 3.06947 -2.82083 1.08920 1.76030 -2.38561 -0.40957 -2.11395 0.02333 1.99937 -0.49156 1.64572 -2.66143 -1.85547 2.33943 2.10686 0.01858 -2.11865 -0.04749 1.72403 2.03696 -2.17506 -0.40353 -0.91331 -2.87386 1.04044 -0.92011 -1.89529 0.20860 0.03872 2.14261 0.19600 2.32635 -1.63690 2.10348 -2.04935 0.27059 1.87280 -0.11248 0.78013 -1.07592 -2.18373 0.12587 1.92898 -0.10071 -2.06780 -1.85179 2.45089 2.09773 0.11723 0.53109 -1.44942 -2.84879 -0.70099 1.04089 -1.52160 2.98600 1.16712 2.62651 0.85092 -0.96795 0.81957 -0.95601 -2.77489 -0.92274 0.91364 -2.77542 0.84768 -1.13567 -0.91943 2.70367 0.72032 -1.27565 0.62802 2.58389 0.74649 -1.05615 -2.99020 -1.02175 0.87652 -0.03672 -1.76015 2.44699 1.92947 0.20604 -1.87001 0.64363 -1.50536 2.98697 0.89297 -1.63297 0.57744 2.39075 0.01808 -1.92385 0.12233 -2.25034 2.09092 -1.75060 2.15991 0.21798 2.64876 -1.17471 0.73972 0.80671 -1.19473 -3.04003 -1.76176 0.29927 2.09513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.001691 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.740957e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4443 1.3953 1.4285 1.4528 1.867 1.7096 1.7088 0.9818 1.763 0.9615 1.0097 1.5953 0.9847 0.961 1.7116 1.7512 0.9912 1.3815 0.9842 1.7352 1.0807 0.9814 1.7969 1.019 1.5661 0.9618 1.0005 1.8634 1.7976 1.6411 0.973 0.9687 1.7218 1.9402 0.9676 0.9762 1.8954 0.9753 0.975 1.8774 1.8828 0.9771 0.9767 0.9625 0.9905 0.9802 0.9627 0.9816 0.9725 1.8235 0.9887 0.9864 1.7166 0.9784 1.8085 0.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 10 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 21 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 22 22 22 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 11 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 22 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 37 35 47 49 47 49 49 12 43 43 13 49 49 24 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 36 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 109.5273 107.0945 109.7561 109.3681 110.017 111.0233 115.6708 126.4142 124.0052 113.0603 112.3251 104.6086 86.6063 113.6932 106.8415 105.8646 125.2248 118.1715 103.468 103.6113 159.4638 122.9373 106.4775 105.8124 163.0104 105.595 108.2343 105.7695 107.7447 123.9259 128.122 103.9581 99.7332 89.0517 104.3486 106.1158 100.108 157.3914 99.6585 102.3801 103.5924 161.0155 115.8791 105.4427 105.5038 158.4359 112.9048 118.3921 104.5167 162.219 125.7504 100.3634 107.078 107.091 94.2167 121.0766 106.8477 117.7017 106.4358 124.7406 98.5912 120.1818 105.9301 100.3533 104.7687 161.3943 110.0823 126.3205 106.9302 101.2971 99.8785 109.1932 160.4613 117.8907 94.141 123.1543 112.4019 107.6233 98.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 16 8 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 16 18 27 5 4 39 8 18 5 21 7 9 13 17 20 28 35 37 40 43 46 47 48 49 7 9 13 17 20 28 35 37 40 43 46 47 48 42 14 16 30 27 36 33 36 42 42 45 45 45 10 42 14 16 30 27 36 33 36 42 42 45 45 45 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 6 1 1 5 16 7 1 15 13 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.4279 181.483 172.6737 169.2181 171.0734 168.421 169.1874 183.4549 165.3133 168.3583 179.1973 164.3926 174.9479 179.5324 177.803 189.8718 183.7518 185.8212 180.6575 191.5162 186.3171 172.4831 182.5046 192.0684 179.0845 178.0139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 7 7 13 13 13 13 13 17 17 17 13 49 10 10 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 48 22 22 22 23 23 23 21 21 21 11 25 24 24 24 20 20 20 29 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 10 10 11 11 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 24 24 26 26 26 27 27 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 30 30 30 30 42 42 42 42 42 42 11 11 24 24 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 22 22 45 45 45 45 45 45 36 36 36 26 26 39 39 39 36 36 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 41 41 41 37 37 37 35 47 49 35 47 49 35 47 49 39 22 28 38 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 15 7 40 44 7 40 44 7 17 7 17 31 32 31 32 40 43 44 40 43 44 24 24 25 26 39 39 26 40 41 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 36 36 44 46 47 44 46 47 28 37 38 39 39 15 40 41 22 37 38 22 37 38 33 33 34 35 18 18 7 43 44 7 43 44 7 43 44 2 2 2 45 45 45 46 47 57.0721 175.5752 -63.8105 70.4808 -170.9127 -49.3245 -154.662 -26.5011 103.8105 84.7516 -147.0875 -16.776 -36.4561 91.7048 -137.9837 31.8908 -43.7439 63.2755 -166.6944 -21.5496 -143.4795 -148.1488 89.9213 107.2203 -14.7096 82.0827 -53.8713 -48.1551 175.8909 -161.6189 62.4271 100.8589 -136.6918 -23.471 -121.1218 1.3274 114.5483 -28.1587 94.2906 -152.4886 -106.3243 134.0401 120.7007 1.0651 -121.3727 -2.7245 98.7825 116.7265 -124.6252 -23.1182 -52.3342 -164.6638 59.6134 -52.7162 -108.6007 11.9502 2.2091 122.76 11.2332 133.2806 -93.7879 120.5225 -117.4302 15.5014 107.3019 -6.4492 44.7077 -61.6374 -125.0954 7.2095 110.5132 -5.7544 -118.4669 -106.1031 140.4203 120.1869 6.7103 30.4338 -83.0429 -163.2319 -40.1618 59.6327 -87.1675 171.0956 66.8772 150.502 48.7651 -55.4533 46.9635 -54.7733 -158.9917 -52.8213 52.3957 -159.0322 48.5516 -65.0748 -52.6915 154.8923 41.2659 -73.1286 35.9407 148.0074 42.7902 -60.4946 -171.3325 -58.5654 50.1962 -2.1107 -100.8514 140.1994 110.5532 11.8126 -107.1366 36.8838 -86.2468 171.1337 51.1661 -93.5584 33.0944 136.9602 1.0272 -110.2411 7.013 -128.92 119.8117 -100.3104 123.7566 12.4883 151.8192 -67.2493 42.4267 46.2177 -68.4487 -174.1824 -100.931 17.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0594005362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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3.193270 1.882755 2.825906 1.881279 3.094768 0.000000 4.125318 5.427816 4.445142 4.136917 3.217252 9.880786 5.385003 8.875643 9.082974 3.882143 4.676186 9.500494 4.361305 9.294575 8.442482 4.856731 4.257510 4.769210 5.588188 4.251806 6.317851 5.918779 6.220262 5.983657 5.638960 6.303444 3.539270 3.882197 2.566841 3.499419 2.526912 3.910898 0.962496 0.000000 2.794166 3.965559 3.422718 3.045967 1.708808 8.485865 4.336852 7.510265 7.672141 3.161972 3.895447 8.111517 3.578253 7.851049 7.006360 4.058470 3.559179 3.966929 4.891559 3.543653 4.867124 4.588372 4.732002 5.063294 4.732363 5.185357 3.073564 3.194062 2.279628 3.075494 2.268351 3.327136 0.990464 1.570778 0.000000 3.640744 3.941390 4.873633 2.675397 3.799119 9.317345 6.836858 8.497748 8.538017 6.501370 6.926865 8.771166 6.809032 8.522424 7.781391 7.055089 6.569500 4.573499 5.161228 3.827930 2.862934 1.940153 3.100956 7.390755 6.830692 7.156662 2.844921 1.877450 3.176687 5.926962 5.410931 5.505536 4.292535 4.859560 3.902930 0.000000 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4.315143 2.337387 4.427219 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5851,-2.0748,.2571;-.3145,-2.1125,-.8722;.0542,-2.8323,1.3017;1.8188,-2.6549,-.1693;.7765,-.7003,.6868;-5.8402,-.6828,-1.256;-1.4802,2.1842,1.1535;-4.224,2.2526,-1.6264;-4.6389,1.3625,-1.6988;-.6885,.0297,2.88;-1.4422,-.6125,2.9247;-4.3061,2.6691,-2.4886;-.9578,1.3246,2.481;-5.0248,-.3446,-1.6372;-4.29,-.7672,-1.1425;-1.0276,2.3118,2.0469;-.0675,2.6088,1.8784;2.4265,2.9177,-.9893;2.7716,3.6569,-1.4989;3.1531,2.2341,-.9133;.8938,-.8227,-3.1302;1.8293,-1.0359,-2.9687;.4052,-1.5118,-2.656;-2.4684,-1.9456,2.4997;-1.7955,-2.6157,2.3141;-2.7878,-1.6896,1.6135;4.1225,.9534,-.5767;3.9613,.1478,-1.1023;3.9186,.7086,.3447;1.4629,2.8491,1.6486;2.0118,2.0855,1.9138;1.7683,3.069,.7474;2.8856,.4196,1.892;3.1893,-.0078,2.6992;2.1607,-.1434,1.5198;3.421,-1.4445,-1.9373;2.9381,-1.9686,-1.2643;4.1074,-2.0202,-2.2899;-2.8062,-1.0336,-.1646;-2.4965,-.1036,-.1119;-2.055,-1.5242,-.5397;-2.0043,1.6464,-.2541;-2.7553,2.0168,-.7797;-1.2147,1.5533,-.838;.3637,1.1388,-1.3705;1.0406,1.845,-1.3892;.6439,-.0493,-.0361;.5357,.5385,-2.1383;-.1279,-.3249,2.1529; 0.2456408 0.1712634 0.1579278 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= 607 599 604 604 607 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 608 603 604 608 608 MxSgAt= 49 MxSgA2= 49. 1 7.55669512e-01 6.35062236e-01 -1.11015167e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000240343 -0.000232782 0.002332884 0.002903142 0.008903966 -0.002695202 -0.008871248 -0.000644333 -0.001430045 0.004688956 -0.005665893 0.001392781 -0.000700882 0.001315199 0.003919719 -0.002884448 0.001353710 -0.002569870 -0.000374310 -0.000552410 0.000602140 -0.001424703 0.000093085 0.001414287 0.000296480 0.000508821 -0.001920065 -0.002992503 -0.001740160 -0.000293767 -0.000480688 -0.000296915 0.000679226 0.003029044 0.002443677 0.000095576 0.001164922 0.001214284 0.001022405 0.002136328 0.002036900 0.001413655 -0.001081585 -0.003639897 -0.000119336 -0.000771596 0.001142052 0.001826854 -0.001203546 0.001528302 -0.001322847 -0.002726081 0.001589999 -0.000053013 0.002337601 0.001350261 0.002001327 0.001164404 -0.000614856 0.000660995 0.000672795 0.002396958 0.001463566 0.001142927 -0.003210689 0.000785730 -0.002815078 -0.000882340 -0.003806109 -0.002198198 0.000768227 0.001428051 0.000527126 -0.003411900 -0.002310116 0.001815677 0.001628343 -0.001487407 0.000768310 0.000534761 0.001451268 0.001145423 -0.001298489 -0.003054975 -0.002888287 -0.001405345 -0.000138849 -0.001167699 0.000856430 0.001057969 0.000363379 -0.003713347 -0.000829947 0.003119199 0.000156931 0.000111147 0.002235941 0.002000367 0.004487971 -0.002060311 -0.002714972 0.000256846 -0.000677058 0.000986050 -0.004386864 0.001396215 0.003662927 0.003267702 -0.002126956 -0.001190173 -0.002114943 0.001871361 -0.002577287 -0.000951207 -0.002144296 0.001912607 -0.001081080 0.000988151 0.000243873 0.001145993 0.002862458 -0.004101007 -0.000881300 -0.001610695 0.001194663 0.000110390 0.000314385 -0.001089492 0.000846013 0.001104856 -0.000256817 0.000087497 -0.001635098 0.000113820 -0.000066359 0.000953096 0.000382391 0.000581775 0.000021615 -0.000462272 -0.001383995 0.001337478 0.000482438 0.000063935 0.002714342 -0.001099665 -0.001610409 0.008903966 0.002143416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88225400439 -1471.88225420613 -0.000000201743 -1471.88225420273 0.000000003406 -1471.88225421096 -0.000000008237 -1471.88225421095 0.000000000014 -1471.88225421093 0.000000000021 -1471.88225421 6 1.467282125505e+03 -7.725915899201e+03 2.667219381639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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) PT52308.100S Fri Jul 19 01:51:11 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.118214 -0.447315 -0.404519 -0.415081 -1.072451 0.266813 0.412284 -0.669895 0.410717 -0.763523 0.467423 0.269259 0.475051 -0.648097 0.377597 -0.614945 0.431868 -0.784385 0.318590 0.400322 -0.589631 0.336478 0.273705 -0.598622 0.266430 0.337883 -0.608487 0.353978 0.319817 -0.603611 0.314723 0.345948 -0.707777 0.299585 0.370232 -0.674233 0.309349 0.303484 -0.685342 0.387186 0.297586 -0.939536 0.548003 0.415057 -0.907296 0.427219 0.451083 0.456997 0.371864 -0.00000 -24.65574 -24.65018 -24.64135 -19.18173 -19.16423 -19.15624 -19.15549 -19.14546 -19.14178 -19.14131 -19.14111 -19.13897 -19.13777 -19.13673 -19.13495 -19.13328 -19.12946 -19.12281 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1.05390 1.06046 1.06173 1.06809 1.07018 1.07690 1.08120 1.08486 1.09569 1.10001 1.10490 1.11127 1.11906 1.12467 1.13490 1.13857 1.14314 1.16063 1.16297 1.17584 1.18582 1.20738 1.21811 1.23298 1.24042 1.26269 1.26428 1.27086 1.27881 1.28441 1.28779 1.29608 1.30297 1.30661 1.30816 1.31426 1.32506 1.33034 1.33211 1.34509 1.34993 1.35666 1.35991 1.36511 1.36850 1.37780 1.38016 1.38944 1.39119 1.40102 1.40387 1.40982 1.41630 1.42154 1.42403 1.42974 1.43414 1.43617 1.44736 1.45132 1.46472 1.47308 1.47945 1.48635 1.49491 1.49935 1.50495 1.51599 1.51954 1.52377 1.53360 1.54242 1.55140 1.56099 1.56565 1.56959 1.57499 1.57840 1.58548 1.58978 1.59983 1.61317 1.62009 1.63298 1.63676 1.65039 1.66566 1.67308 1.67982 1.68240 1.70365 1.71076 1.71296 1.72134 1.73122 1.73590 1.73943 1.75510 1.76414 1.77999 1.79084 1.79785 1.80673 1.81040 1.82761 1.83631 1.84626 1.86062 1.88613 1.90614 1.98425 2.00909 2.01197 2.01712 2.02980 2.04348 2.06861 2.09548 2.12334 2.16254 2.17639 2.18747 2.20226 2.21854 2.22631 2.23079 2.24179 2.25104 2.25665 2.27460 2.28976 2.29947 2.30525 2.30987 2.32229 2.32252 2.34563 2.35275 2.37102 2.37877 2.38803 2.40898 2.42070 2.44400 2.45706 2.46798 2.48304 2.49335 2.50240 2.51357 2.53911 2.56247 2.59301 2.63129 2.64085 2.65176 2.67079 2.68142 2.68487 2.68851 2.70864 2.71370 2.72085 2.72559 2.75128 2.76250 2.76706 2.77906 2.79093 2.80637 2.81564 2.83573 2.84411 2.86184 2.89917 2.91676 2.97296 3.04499 3.05955 3.06833 3.07680 3.08318 3.09335 3.09470 3.09894 3.10445 3.10586 3.11776 3.12175 3.13016 3.13211 3.14313 3.14603 3.15272 3.15824 3.16346 3.16657 3.16962 3.17918 3.18468 3.19082 3.19279 3.20506 3.21693 3.23294 3.24318 3.27895 3.28361 3.28970 3.29076 3.29966 3.30099 3.30752 3.31120 3.32673 3.32936 3.33860 3.34579 3.35260 3.35823 3.36777 3.55838 3.56115 3.66701 3.67205 3.68645 3.69635 3.70192 3.71041 3.71759 3.72847 3.73050 3.73348 3.75746 3.75931 3.77379 3.78935 3.80867 3.81955 3.82758 3.84224 3.85567 3.85945 3.87274 3.88312 3.88777 3.89041 3.89833 3.90127 3.90725 3.91441 3.92007 3.92305 3.92891 3.93668 3.94408 3.95687 3.96774 3.97101 3.97899 3.99401 4.08765 4.22807 4.23235 4.38779 4.65505 4.66993 4.95879 4.96695 4.98439 4.99142 4.99801 5.01044 5.01388 5.02813 5.03798 5.04104 5.09202 5.12563 5.15275 5.18696 5.23612 5.34501 5.36532 5.37010 5.37659 5.39177 5.40371 5.41478 5.42388 5.43410 5.44008 5.45167 5.47364 5.49839 5.51480 5.63554 5.63623 5.64209 5.64351 5.65151 5.65656 5.66179 5.66546 5.67041 5.69009 5.71240 5.72110 5.72327 5.73191 5.75842 5.81424 6.35052 6.36459 6.41681 6.43207 6.46179 6.49461 6.57182 6.61829 6.70268 14.59337 49.86033 49.86732 49.87915 49.88897 49.89502 49.90895 49.90953 49.91898 49.92455 49.92683 49.93347 49.94755 49.95802 49.96216 49.99466 66.84824 66.86539 66.87619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.165985 -0.464576 -0.432555 -0.418314 -1.054826 0.276338 0.412816 -0.687078 0.407652 -0.754702 0.440456 0.282533 0.475150 -0.663751 0.381723 -0.585163 0.426119 -0.769262 0.323194 0.388992 -0.582995 0.324809 0.277329 -0.583805 0.274723 0.323270 -0.611881 0.354775 0.315891 -0.626688 0.327159 0.355720 -0.706654 0.303880 0.361168 -0.658428 0.293544 0.302672 -0.693618 0.382793 0.300497 -0.906497 0.537376 0.403868 -0.874995 0.412592 0.438637 0.439895 0.364231 -0.00000 8.81857473e-01 8.88975102e-01 -1.22264442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2415 2.2595 -3.1077 4.4483 -104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723 14.4699 -5.1521 -9.3178 -4.0910 4.5005 -5.6723 -41.2185 33.0306 -9.1085 29.1610 -44.1339 -49.5641 50.2014 12.7907 -71.6136 11.5912 -4063.5368 -2482.7495 -2301.0046 -107.5826 81.7918 72.8511 -140.6532 120.9780 -76.2913 -1083.1577 -987.9511 -728.3157 -4.8215 -47.8418 -153.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8822542 2.754E-9 1.367E-5 -5.4175055,9.9525086,-4.5350031,-2.2954303,4.7656739,-4.9966148 C01 [X(B1F3H30O15)] 1.5817261 0.2248987 0.7144032 -0.000034658 0.000029772 0.000080726 0.000014989 0.000022663 -0.000018369 0.000001671 -0.000003553 -0.000009376 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.19,-1.6906,-1.2823;.3991,-.6799,-2.1294;-1.4407,-2.05,-1.7857;.6779,-2.8247,-1.316;-.3267,-1.179,.0705;-1.5917,4.442,-3.7189;-1.4283,2.0415,1.5008;-.1988,5.0226,-.7042;-.4238,4.8472,-1.6467;-2.8453,-.3341,.7276;-3.2985,-.1472,-.1339;.5748,5.5928,-.7041;-2.4656,.7385,1.5111;-.8478,4.1384,-3.191;-1.0022,3.1854,-3.0144;-2.0001,1.4941,2.1276;-1.3837,.991,2.7642;2.3152,.1753,3.2023;3.0065,.498,3.7881;2.4977,-.7911,3.0187;3.0903,-.1489,-1.2941;3.3452,-1.0296,-.9682;2.3713,-.3233,-1.9195;-3.5381,-.0049,-1.8466;-3.1468,-.8415,-2.1353;-2.8687,.66,-2.0971;2.4909,-2.3657,2.5564;2.7911,-2.5433,1.6456;1.5554,-2.6393,2.5804;-.4621,.0431,3.6036;-.5363,-.8938,3.3365;.4985,.2192,3.6144;-.3132,-2.506,2.3929;-.9394,-3.233,2.4697;-.3754,-2.1654,1.465;3.1041,-2.79,-.1891;2.2306,-2.9357,-.6092;3.6601,-3.5305,-.4526;-1.2283,1.6051,-2.1896;-1.0288,1.889,-1.2714;-.6134,.8715,-2.3614;-.4807,2.5673,.33;-.3122,3.5121,.0928;.3818,2.0983,.4261;1.5181,.8317,.653;1.9209,.7315,1.5391;.3277,-.4791,.2849;2.2065,.5956,-.0176;-1.9894,-.7356,.454; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF93 gas EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.19,-1.6906,-1.2823;.3991,-.6799,-2.1294;-1.4407,-2.05,-1.7857;.6779,-2.8247,-1.316;-.3267,-1.179,.0705;-1.5917,4.442,-3.7189;-1.4283,2.0415,1.5008;-.1988,5.0226,-.7042;-.4238,4.8472,-1.6467;-2.8453,-.3341,.7276;-3.2985,-.1472,-.1339;.5748,5.5928,-.7041;-2.4656,.7385,1.5111;-.8478,4.1384,-3.191;-1.0022,3.1854,-3.0144;-2.0001,1.4941,2.1276;-1.3837,.991,2.7642;2.3152,.1753,3.2023;3.0065,.498,3.7881;2.4977,-.7911,3.0187;3.0903,-.1489,-1.2941;3.3452,-1.0296,-.9682;2.3713,-.3233,-1.9195;-3.5381,-.0049,-1.8466;-3.1468,-.8415,-2.1353;-2.8687,.66,-2.0971;2.4909,-2.3657,2.5564;2.7911,-2.5433,1.6456;1.5554,-2.6393,2.5804;-.4621,.0431,3.6036;-.5363,-.8938,3.3365;.4985,.2192,3.6144;-.3132,-2.506,2.3929;-.9394,-3.233,2.4697;-.3754,-2.1654,1.465;3.1041,-2.79,-.1891;2.2306,-2.9357,-.6092;3.6601,-3.5305,-.4526;-1.2283,1.6051,-2.1896;-1.0288,1.889,-1.2714;-.6134,.8715,-2.3614;-.4807,2.5673,.33;-.3122,3.5121,.0928;.3818,2.0983,.4261;1.5181,.8317,.653;1.9209,.7315,1.5391;.3277,-.4791,.2849;2.2065,.5956,-.0176;-1.9894,-.7356,.454; Optimization 15-agua-BF3/ CONF93 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 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF93/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 2 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 22 24 24 26 27 27 28 29 30 30 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 41 37 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4443 1.3953 1.4285 1.4528 1.867 1.7096 1.7088 0.9818 1.763 0.9615 1.0097 1.5953 0.9847 0.961 1.7116 1.7512 0.9912 1.3815 0.9842 1.7352 1.0807 0.9814 1.7969 1.019 1.5661 0.9618 1.0005 1.8634 1.7976 1.6411 0.973 0.9687 1.7218 1.9402 0.9676 0.9762 1.8954 0.9753 0.975 1.8774 1.8828 0.9771 0.9767 0.9625 0.9905 0.9802 0.9627 0.9816 0.9725 1.8235 0.9887 0.9864 1.7166 0.9784 1.8085 0.9897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 1 1 35 35 47 9 9 12 11 11 13 10 6 6 9 14 7 7 13 19 19 19 20 20 32 22 22 23 21 11 11 25 24 20 20 28 27 17 17 31 18 29 29 34 22 22 22 28 28 37 15 15 15 26 26 40 2 7 7 7 40 40 43 42 44 44 44 46 46 47 1 1 1 1 1 1 2 4 5 5 5 5 5 5 8 8 8 10 10 10 11 14 14 14 15 16 16 16 18 18 18 18 18 18 21 21 21 22 24 24 24 26 27 27 27 29 30 30 30 32 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 41 42 42 42 42 42 42 44 45 45 45 45 45 45 3 4 5 4 5 5 41 37 35 47 49 47 49 49 12 43 43 13 49 49 24 9 15 15 39 13 17 17 20 32 46 32 46 46 23 48 48 36 25 26 26 39 28 29 29 33 31 32 32 30 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 39 40 43 44 43 44 44 45 46 47 48 47 48 48 109.5273 107.0945 109.7561 109.3681 110.017 111.0233 115.6708 126.4142 124.0052 113.0603 112.3251 104.6086 86.6063 113.6932 106.8415 105.8646 125.2248 118.1715 103.468 103.6113 159.4638 122.9373 106.4775 105.8124 163.0104 105.595 108.2343 105.7695 107.7447 123.9259 128.122 103.9581 99.7332 89.0517 104.3486 106.1158 100.108 157.3914 99.6585 102.3801 103.5924 161.0155 115.8791 105.4427 105.5038 158.4359 112.9048 118.3921 104.5167 162.219 125.7504 100.3634 107.078 107.091 94.2167 121.0766 106.8477 117.7017 106.4358 124.7406 98.5912 120.1818 105.9301 100.3533 104.7687 161.3943 110.0823 126.3205 106.9302 101.2971 99.8785 109.1932 160.4613 117.8907 94.141 123.1543 112.4019 107.6233 98.4554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 8 10 16 18 27 5 4 39 8 18 5 21 5 16 8 10 16 18 27 5 4 39 8 18 5 21 5 7 9 13 17 20 28 35 37 40 43 46 47 48 49 7 9 13 17 20 28 35 37 40 43 46 47 48 49 42 14 16 30 27 36 33 36 42 42 45 45 45 10 42 14 16 30 27 36 33 36 42 42 45 45 45 10 1 1 6 1 1 5 16 7 1 15 13 2 1 6 1 1 6 1 1 5 16 7 1 15 13 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.4279 181.483 172.6737 169.2181 171.0734 168.421 169.1874 183.4549 165.3133 168.3583 179.1973 164.3926 174.9479 179.5324 177.803 189.8718 183.7518 185.8212 180.6575 191.5162 186.3171 172.4831 182.5046 192.0684 179.0845 178.0139 189.2225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 35 35 47 47 1 1 47 47 49 49 1 1 1 35 35 35 49 49 49 12 12 43 43 9 9 9 12 12 12 11 11 49 49 7 7 13 13 13 13 13 17 17 17 13 49 10 10 6 9 14 14 14 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 23 48 22 22 22 23 23 23 21 21 21 11 25 24 24 24 20 20 20 29 29 29 20 28 27 27 17 31 15 15 15 26 26 26 41 41 41 15 26 40 7 40 43 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 16 16 10 10 11 11 14 14 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 24 24 26 26 26 27 27 27 27 27 27 27 27 29 29 30 30 39 39 39 39 39 39 39 39 39 39 39 39 42 42 42 44 44 44 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 41 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 14 14 14 14 42 42 42 42 42 42 16 16 16 16 30 30 30 30 42 42 42 42 42 42 11 11 24 24 15 15 39 39 39 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 22 22 45 45 45 45 45 45 36 36 36 26 26 39 39 39 36 36 36 36 36 36 29 29 33 33 32 32 42 42 42 42 42 42 42 42 42 41 41 41 44 44 44 45 45 45 41 41 41 37 37 37 35 47 49 35 47 49 35 47 49 39 22 28 38 11 13 11 13 11 13 29 34 29 34 29 34 44 46 48 44 46 48 44 46 48 6 15 6 15 7 40 44 7 40 44 7 17 7 17 31 32 31 32 40 43 44 40 43 44 24 24 25 26 39 39 26 40 41 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 36 36 44 46 47 44 46 47 28 37 38 39 39 15 40 41 22 37 38 22 37 38 33 33 34 35 18 18 7 43 44 7 43 44 7 43 44 2 2 2 45 45 45 46 47 48 57.0721 175.5752 -63.8105 70.4808 -170.9127 -49.3245 -154.662 -26.5011 103.8105 84.7516 -147.0875 -16.776 -36.4561 91.7048 -137.9837 31.8908 -43.7439 63.2755 -166.6944 -21.5496 -143.4795 -148.1488 89.9213 107.2203 -14.7096 82.0827 -53.8713 -48.1551 175.8909 -161.6189 62.4271 100.8589 -136.6918 -23.471 -121.1218 1.3274 114.5483 -28.1587 94.2906 -152.4886 -106.3243 134.0401 120.7007 1.0651 -121.3727 -2.7245 98.7825 116.7265 -124.6252 -23.1182 -52.3342 -164.6638 59.6134 -52.7162 -108.6007 11.9502 2.2091 122.76 11.2332 133.2806 -93.7879 120.5225 -117.4302 15.5014 107.3019 -6.4492 44.7077 -61.6374 -125.0954 7.2095 110.5132 -5.7544 -118.4669 -106.1031 140.4203 120.1869 6.7103 30.4338 -83.0429 -163.2319 -40.1618 59.6327 -87.1675 171.0956 66.8772 150.502 48.7651 -55.4533 46.9635 -54.7733 -158.9917 -52.8213 52.3957 -159.0322 48.5516 -65.0748 -52.6915 154.8923 41.2659 -73.1286 35.9407 148.0074 42.7902 -60.4946 -171.3325 -58.5654 50.1962 -2.1107 -100.8514 140.1994 110.5532 11.8126 -107.1366 36.8838 -86.2468 171.1337 51.1661 -93.5584 33.0944 136.9602 1.0272 -110.2411 7.013 -128.92 119.8117 -100.3104 123.7566 12.4883 151.8192 -67.2493 42.4267 46.2177 -68.4487 -174.1824 -100.931 17.1445 120.0525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00040 0.00048 0.00055 0.00060 0.00062 0.00074 0.00075 0.00099 0.00153 0.00213 0.00226 0.00245 0.00258 0.00261 0.00286 0.00296 0.00298 0.00330 0.00376 0.00412 0.00446 0.00496 0.00516 0.00531 0.00548 0.00582 0.00633 0.00655 0.00665 0.00677 0.00715 0.00764 0.00797 0.00820 0.00847 0.00897 0.00910 0.00968 0.00985 0.01023 0.01031 0.01052 0.01119 0.01132 0.01186 0.01191 0.01248 0.01274 0.01288 0.01385 0.01414 0.01436 0.01443 0.01488 0.01536 0.01551 0.01599 0.01657 0.01719 0.01792 0.01803 0.01946 0.02001 0.02024 0.02049 0.02100 0.02148 0.02207 0.02236 0.02314 0.02357 0.02386 0.02487 0.02557 0.02608 0.02808 0.02871 0.02976 0.03023 0.03270 0.03525 0.03836 0.03872 0.04030 0.04135 0.04361 0.04739 0.05051 0.05207 0.05377 0.05539 0.05570 0.05765 0.06006 0.06100 0.06449 0.06526 0.06625 0.07017 0.07908 0.08139 0.09535 0.09948 0.10005 0.10781 0.12664 0.20218 0.22557 0.24344 0.24963 0.32636 0.33504 0.35672 0.36971 0.37794 0.39627 0.40578 0.41493 0.42129 0.42299 0.42774 0.42896 0.43816 0.44595 0.45545 0.46389 0.46452 0.46740 0.47100 0.47754 0.47916 0.48178 0.48452 0.51068 0.51832 0.53802 0.53917 0.54102 0.54192 0.54337 Angle between quadratic step and forces= 72.97 degrees. 1 2 3 0.00105598 0.00000155 0.00000000 0.00000094 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.72935 2.63670 2.69941 2.74535 3.52821 3.23071 3.22918 1.85537 3.33164 1.81688 1.90802 3.01475 1.86082 1.81612 3.23448 3.30935 1.87314 2.61061 1.85989 3.27904 2.04217 1.85465 3.39564 1.92561 2.95942 1.81755 1.89061 3.52135 3.39694 3.10123 1.83873 1.83061 3.25380 3.66636 1.82851 1.84483 3.58175 1.84304 1.84242 3.54787 3.55789 1.84638 1.84562 1.81885 1.87171 1.85230 1.81928 1.85495 1.83779 3.44591 1.86833 1.86410 3.24392 1.84900 3.41761 1.87022 1.91161 1.86915 1.91561 1.90883 1.92016 1.93772 2.01884 2.20634 2.16430 1.97327 1.96044 1.82576 1.51156 1.98432 1.86474 1.84769 2.18558 2.06248 1.80586 1.80836 2.78317 2.14566 1.85838 1.84678 2.84507 1.84298 1.88905 1.84603 1.88050 2.16291 2.23615 1.81441 1.74067 1.55425 1.82123 1.85207 1.74721 2.74700 1.73937 1.78687 1.80803 2.81025 2.02247 1.84032 1.84139 2.76523 1.97056 2.06633 1.82416 2.83126 2.19476 1.75167 1.86886 1.86909 1.64439 2.11319 1.86484 2.05428 1.85766 2.17713 1.72074 2.09757 1.84883 1.75149 1.82856 2.81686 1.92130 2.20471 1.86628 1.76797 1.74321 1.90578 2.80058 2.05758 1.64307 2.14945 1.96178 1.87838 1.71837 2.89875 2.90471 3.16748 3.01372 2.95341 2.98579 2.93950 2.95288 3.20189 2.88526 2.93841 3.12758 2.86919 3.05342 3.13343 3.10325 3.31389 3.20707 3.24319 3.15307 3.34259 3.25185 3.01040 3.18531 3.35223 3.12561 3.10693 3.30256 0.99610 3.06437 -1.11370 1.23012 -2.98299 -0.86087 -2.69936 -0.46253 1.81183 1.47919 -2.56716 -0.29280 -0.63628 1.60055 -2.40827 0.55660 -0.76347 1.10437 -2.90937 -0.37611 -2.50419 -2.58568 1.56942 1.87135 -0.25673 1.43261 -0.94023 -0.84046 3.06988 -2.82078 1.08956 1.76032 -2.38572 -0.40965 -2.11397 0.02317 1.99924 -0.49146 1.64568 -2.66143 -1.85571 2.33944 2.10662 0.01859 -2.11835 -0.04755 1.72408 2.03726 -2.17512 -0.40349 -0.91340 -2.87392 1.04045 -0.92007 -1.89544 0.20857 0.03856 2.14257 0.19606 2.32618 -1.63691 2.10351 -2.04954 0.27055 1.87277 -0.11256 0.78030 -1.07578 -2.18333 0.12583 1.92882 -0.10043 -2.06764 -1.85185 2.45080 2.09766 0.11712 0.53117 -1.44937 -2.84893 -0.70096 1.04079 -1.52136 2.98618 1.16723 2.62675 0.85111 -0.96784 0.81967 -0.95597 -2.77493 -0.92190 0.91448 -2.77564 0.84739 -1.13577 -0.91964 2.70338 0.72023 -1.27633 0.62728 2.58322 0.74683 -1.05583 -2.99032 -1.02216 0.87609 -0.03684 -1.76019 2.44694 1.92952 0.20617 -1.86989 0.64374 -1.50529 2.98685 0.89302 -1.63290 0.57761 2.39041 0.01793 -1.92407 0.12240 -2.25008 2.09111 -1.75075 2.15996 0.21796 2.64974 -1.17372 0.74049 0.80665 -1.19466 -3.04006 -1.76158 0.29923 2.09531 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.2456408 0.1712634 0.1579278 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 608 603 604 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88225421094 -1471.88225421 1 1.467282119158e+03 -7.725915879508e+03 2.667219368293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.51% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.11D+01 1.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 4.31D+00 2.03D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.35D-02 1.41D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.44D-04 1.07D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.14D-07 2.87D-05. 94 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 1.76D-10 7.21D-07. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.43D-13 2.71D-08. 2 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.34D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.057 1.480 146.314 0.164 -2.399 140.763 177.112 0.286 176.091 -0.326 -4.652 171.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29404.700S Fri Jul 19 02:22:58 2024 -24.65574 -24.65018 -24.64135 -19.18173 -19.16423 -19.15624 -19.15549 -19.14546 -19.14178 -19.14131 -19.14111 -19.13897 -19.13777 -19.13673 -19.13495 -19.13328 -19.12946 -19.12281 -6.86258 -1.20387 -1.16305 -1.15851 -1.08967 -1.05464 -1.05064 -1.04582 -1.04366 -1.03636 -1.03551 -1.02952 -1.02808 -1.02573 -1.01996 -1.01683 -1.01348 -1.01110 -1.00623 -0.59270 -0.59133 -0.58180 -0.57703 -0.57583 -0.57079 -0.56876 -0.56081 -0.55788 -0.55244 -0.55034 -0.54858 -0.54670 -0.54478 -0.54341 -0.53286 -0.52826 -0.50952 -0.50083 -0.46723 -0.46327 -0.45603 -0.44411 -0.44075 -0.43455 -0.42853 -0.42479 -0.42360 -0.41820 -0.41794 -0.41365 -0.40710 -0.40391 -0.40158 -0.39422 -0.39015 -0.38413 -0.38132 -0.37529 -0.36969 -0.35654 -0.35462 -0.35228 -0.35126 -0.34717 -0.34341 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3.17918 3.18468 3.19082 3.19279 3.20506 3.21693 3.23294 3.24318 3.27895 3.28361 3.28970 3.29076 3.29966 3.30099 3.30752 3.31120 3.32673 3.32936 3.33860 3.34579 3.35260 3.35823 3.36777 3.55838 3.56115 3.66701 3.67205 3.68645 3.69635 3.70192 3.71041 3.71759 3.72847 3.73050 3.73348 3.75746 3.75931 3.77379 3.78935 3.80867 3.81955 3.82758 3.84224 3.85567 3.85945 3.87274 3.88312 3.88777 3.89041 3.89833 3.90127 3.90725 3.91441 3.92007 3.92305 3.92891 3.93668 3.94408 3.95687 3.96774 3.97101 3.97899 3.99401 4.08765 4.22807 4.23235 4.38779 4.65505 4.66993 4.95879 4.96695 4.98439 4.99142 4.99801 5.01044 5.01388 5.02813 5.03798 5.04104 5.09202 5.12563 5.15275 5.18696 5.23612 5.34501 5.36532 5.37010 5.37659 5.39177 5.40371 5.41478 5.42388 5.43410 5.44008 5.45167 5.47364 5.49839 5.51480 5.63554 5.63623 5.64209 5.64351 5.65151 5.65656 5.66179 5.66546 5.67041 5.69009 5.71240 5.72110 5.72327 5.73191 5.75842 5.81424 6.35052 6.36459 6.41681 6.43207 6.46179 6.49461 6.57182 6.61829 6.70268 14.59337 49.86033 49.86732 49.87915 49.88897 49.89502 49.90895 49.90953 49.91898 49.92455 49.92683 49.93347 49.94755 49.95802 49.96216 49.99466 66.84824 66.86539 66.87619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.165985 -0.464576 -0.432555 -0.418314 -1.054826 0.276338 0.412816 -0.687078 0.407652 -0.754702 0.440456 0.282533 0.475150 -0.663751 0.381722 -0.585162 0.426119 -0.769262 0.323194 0.388992 -0.582995 0.324809 0.277329 -0.583805 0.274724 0.323270 -0.611881 0.354775 0.315891 -0.626688 0.327159 0.355720 -0.706654 0.303880 0.361168 -0.658428 0.293544 0.302672 -0.693618 0.382793 0.300497 -0.906497 0.537375 0.403867 -0.874995 0.412592 0.438637 0.439895 0.364231 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.165985 -0.464576 -0.432555 -0.418314 -0.616189 0.003108 0.049984 -0.005691 0.728924 -0.057076 0.019143 0.014189 0.058784 0.056191 -0.041606 -0.062211 -0.010328 0.034746 -0.022509 -0.00000 8.81857361e-01 8.88975387e-01 -1.22264423e+00 1.56057180e+02 1.47965301e+00 1.46314217e+02 1.63650403e-01 -2.39913941e+00 1.40762877e+02 -3.6574 -0.7780 -0.0006 0.0005 0.0008 4.6201 26.0363 38.6987 42.7825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0321 38.6963 42.7820 49.7238 55.1320 61.1299 65.5777 69.0129 73.4857 77.7918 78.4949 80.6839 87.5748 91.8978 96.0973 101.1836 105.0559 107.2789 130.8510 137.4593 153.3943 160.4469 175.4117 179.7529 186.7619 187.6029 193.8973 199.9734 221.3406 222.8577 223.1498 225.4223 240.9067 243.4455 249.6212 256.0983 269.8000 275.9455 279.7664 312.4586 329.6992 334.0391 336.2159 340.4014 354.0692 359.6937 364.1125 379.0096 391.6124 402.4820 435.2503 449.2620 459.2891 468.4639 469.8357 506.6298 509.8134 521.5285 525.7526 535.7827 538.5134 549.4087 579.4712 612.7187 634.6008 667.8279 671.7895 680.7084 691.4368 714.9644 721.4032 738.5664 750.8392 757.9745 766.5952 768.3518 790.2963 809.0046 823.7268 835.3855 853.4606 864.8425 887.9866 902.5275 921.4850 948.2984 960.4151 992.8204 1017.2684 1029.5329 1052.8490 1068.1537 1092.7239 1106.2708 1324.5457 1464.1903 1636.4282 1638.7078 1642.5571 1649.2029 1663.7527 1666.5426 1691.1279 1694.2653 1700.5943 1705.9348 1707.5143 1716.6763 1731.5486 1775.3076 1815.3088 1908.3731 2820.1191 3014.4397 3124.9255 3294.9303 3309.4913 3322.8483 3327.1659 3383.7727 3437.8775 3446.5916 3491.6853 3497.7627 3526.6395 3534.3825 3557.9797 3582.1292 3601.2133 3611.6579 3620.3547 3650.7451 3674.6043 3699.0570 3776.1502 3795.9742 3871.8946 3872.8799 3880.4573 3885.4945 3890.1900 5.5526 5.7742 5.6340 7.3500 6.3024 7.3485 7.5989 6.2177 6.4590 7.7800 6.7960 6.1919 7.0010 7.3206 6.7437 6.4436 6.2585 7.1118 6.6105 6.7878 5.9349 5.9456 6.3802 5.6063 5.5941 5.3019 5.4838 5.4595 5.4122 3.9204 5.2076 1.3680 6.0540 4.6191 5.5315 5.9439 3.7493 5.5637 1.4401 2.0826 3.0982 1.4050 3.5297 1.9922 4.0660 7.3201 1.3204 2.7563 1.2108 1.1666 1.0860 1.1929 4.7187 1.0703 1.2848 5.4246 1.1226 2.8061 2.0119 1.2288 1.5846 1.1191 1.0734 1.0654 1.0616 1.0530 1.0554 1.0535 1.0537 1.0536 1.0818 1.7223 1.5777 1.0764 1.2647 1.0465 1.0848 1.0758 1.0756 1.0475 1.0702 1.0524 1.0538 1.1792 1.2020 1.8530 1.3187 1.0797 1.6010 1.8779 1.1730 1.0640 4.4598 1.0547 1.2085 1.0882 1.0740 1.0769 1.0739 1.0708 1.0710 1.0720 1.0739 1.0735 1.0681 1.0681 1.0682 1.0619 1.0686 1.0454 1.0343 1.1384 1.0927 1.0489 1.0691 1.0658 1.0692 1.0679 1.0634 1.0718 1.0626 1.0712 1.0602 1.0688 1.0613 1.0611 1.0628 1.0537 1.0515 1.0615 1.0743 1.0757 1.0608 1.0663 1.0734 1.0685 1.0681 1.0668 1.0661 1.0679 1.0675 0.0022 0.0051 0.0061 0.0107 0.0113 0.0162 0.0193 0.0174 0.0206 0.0277 0.0247 0.0237 0.0316 0.0364 0.0367 0.0389 0.0407 0.0482 0.0667 0.0756 0.0823 0.0902 0.1157 0.1067 0.1150 0.1099 0.1215 0.1286 0.1562 0.1147 0.1528 0.0410 0.2070 0.1613 0.2031 0.2297 0.1608 0.2496 0.0664 0.1198 0.1984 0.0924 0.2351 0.1360 0.3003 0.5580 0.1031 0.2333 0.1094 0.1113 0.1212 0.1419 0.5865 0.1384 0.1671 0.8203 0.1719 0.4497 0.3277 0.2078 0.2708 0.1990 0.2124 0.2357 0.2519 0.2767 0.2806 0.2876 0.2968 0.3173 0.3317 0.5535 0.5240 0.3644 0.4379 0.3640 0.3992 0.4148 0.4300 0.4307 0.4593 0.4638 0.4896 0.5659 0.6014 0.9818 0.7167 0.6271 0.9762 1.1728 0.7661 0.7153 3.1375 0.7605 1.2492 1.3745 1.6945 1.7039 1.7071 1.7159 1.7467 1.7541 1.8095 1.8156 1.8200 1.8315 1.8350 1.8438 1.8877 1.9412 2.0081 2.4427 5.1202 5.6157 6.1510 6.8171 6.8997 6.9472 6.9359 7.2305 7.3998 7.4970 7.6154 7.7044 7.7772 7.8097 7.9267 7.9661 8.0341 8.1578 8.2961 8.4474 8.4390 8.5960 9.0184 9.0709 9.4342 9.4280 9.4585 9.4993 9.5186 1.0418 1.2342 0.9385 0.4319 0.9425 0.3533 0.9425 0.6062 0.3091 1.6311 0.4450 2.7152 2.0717 1.9326 2.8204 0.3112 4.9410 1.3459 8.2331 12.6271 13.8961 12.7560 7.1052 6.3758 0.5978 14.5883 7.9828 14.8123 49.6054 29.2898 21.9494 97.8746 8.0430 35.8598 58.7587 68.0191 6.1586 47.5916 72.7441 26.7119 17.4461 30.7912 15.0871 35.5519 18.8111 1.7871 55.0531 20.3906 29.0031 22.1849 84.9760 9.5816 87.6226 8.1896 92.1914 13.9035 53.2590 42.0096 88.7883 82.9609 46.2396 29.7941 15.9190 24.8254 52.3063 32.1313 163.5793 64.9437 9.6616 41.6730 270.1009 52.9938 78.6853 305.3080 30.4783 38.6242 482.9317 83.9473 214.4439 155.5012 372.9846 36.3107 16.4790 97.8475 3.5540 103.8675 258.1443 41.8560 345.1498 320.2775 40.5039 240.1053 394.8332 17.4409 130.5685 458.5734 166.2448 45.1658 29.9657 71.1009 17.8945 54.7319 16.8728 135.3012 80.3060 26.2842 45.0090 52.1214 61.3866 2.5045 65.4782 2379.1656 1961.1241 1033.2067 942.2214 856.7605 1780.4409 318.7933 187.1377 802.8318 1263.7192 964.9412 935.8261 520.5379 440.3746 985.8734 259.6366 371.4279 88.7802 315.7835 691.4995 933.1418 310.7214 372.0096 254.4274 161.9290 94.4794 84.3305 68.8114 81.1236 71.7478 -0.01 0.00 -0.05 0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.00 -0.00 -0.02 -0.01 0.00 -0.05 -0.16 0.09 0.55 0.00 -0.01 -0.10 -0.06 -0.03 0.06 -0.13 -0.00 0.18 -0.02 0.01 -0.06 -0.02 0.01 -0.05 -0.15 -0.09 0.03 -0.03 0.01 -0.08 -0.23 0.02 0.35 -0.14 0.00 0.21 -0.02 0.01 -0.09 -0.02 0.01 -0.07 0.06 -0.01 0.02 0.09 -0.01 0.03 0.06 -0.01 0.05 0.15 -0.01 -0.02 0.14 -0.01 0.02 0.13 -0.01 -0.03 -0.02 0.01 -0.03 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.05 -0.00 0.10 0.08 -0.00 0.10 0.02 0.00 0.09 -0.02 0.01 -0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 -0.06 -0.00 0.04 -0.11 -0.00 0.06 -0.04 0.00 0.01 0.11 -0.00 0.08 0.07 -0.00 0.06 0.12 -0.01 0.12 0.01 -0.01 -0.03 0.03 -0.01 -0.07 -0.02 -0.03 -0.06 0.03 -0.02 -0.10 0.01 -0.03 -0.09 0.03 -0.01 -0.11 0.06 0.01 -0.07 0.06 0.00 -0.04 0.01 0.00 -0.05 0.09 0.00 -0.05 -0.03 0.01 -0.06 0.04 -0.02 0.05 0.07 -0.08 0.03 0.05 -0.01 0.06 0.07 -0.00 0.09 0.00 -0.01 0.01 0.03 0.05 -0.13 0.00 -0.03 -0.01 -0.13 0.19 0.30 -0.08 0.17 0.17 -0.04 -0.03 -0.01 -0.05 -0.02 -0.05 -0.25 0.35 0.40 -0.01 -0.02 -0.00 0.02 0.14 -0.08 0.03 0.09 -0.15 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.09 -0.02 -0.08 -0.11 -0.03 -0.11 -0.06 -0.00 -0.07 0.06 -0.12 0.03 0.07 -0.08 0.04 0.08 -0.12 0.04 -0.04 -0.02 -0.14 -0.02 -0.01 -0.12 -0.02 -0.02 -0.14 -0.02 0.04 -0.04 0.02 0.02 -0.01 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF93/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 15-agua-BF3/ CONF93 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 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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5.556140 5.301426 4.917954 5.652464 5.097440 4.806778 4.558961 3.249053 3.890064 3.350635 1.721838 2.200359 2.118635 6.058616 5.933617 5.485103 3.933920 3.600081 4.199790 4.532116 4.581677 4.031157 4.666915 5.544508 4.060470 3.506787 3.580657 4.396216 4.187506 3.703056 3.677205 3.351007 3.855135 2.405084 0.989677 1.588450 2.185534 0.000000 2.676693 3.518734 2.654195 3.822536 1.763027 6.661709 3.020416 6.140382 6.166986 0.984214 1.551008 6.925619 1.875393 6.192311 5.327151 2.787980 2.947062 5.187766 6.131613 5.168677 5.403950 5.528770 4.981847 2.867913 2.838122 3.037885 5.210620 5.247956 4.550995 3.585957 3.231927 4.133903 3.115057 3.376800 2.381513 5.529753 4.876433 6.367889 3.612007 3.284555 3.521703 3.633215 4.581099 3.695124 3.846854 4.315143 2.337387 4.427219 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5851,-2.0748,.2571;-.3145,-2.1125,-.8722;.0542,-2.8323,1.3017;1.8188,-2.6549,-.1693;.7765,-.7003,.6868;-5.8402,-.6828,-1.256;-1.4802,2.1842,1.1535;-4.224,2.2526,-1.6264;-4.6389,1.3625,-1.6988;-.6885,.0297,2.88;-1.4422,-.6125,2.9247;-4.3061,2.6691,-2.4886;-.9578,1.3246,2.481;-5.0248,-.3446,-1.6372;-4.29,-.7672,-1.1425;-1.0276,2.3118,2.0469;-.0675,2.6088,1.8784;2.4265,2.9177,-.9893;2.7716,3.6569,-1.4989;3.1531,2.2341,-.9133;.8938,-.8227,-3.1302;1.8293,-1.0359,-2.9687;.4052,-1.5118,-2.656;-2.4684,-1.9456,2.4997;-1.7955,-2.6157,2.3141;-2.7878,-1.6896,1.6135;4.1225,.9534,-.5767;3.9613,.1478,-1.1023;3.9186,.7086,.3447;1.4629,2.8491,1.6486;2.0118,2.0855,1.9138;1.7683,3.069,.7474;2.8856,.4196,1.892;3.1893,-.0078,2.6992;2.1607,-.1434,1.5198;3.421,-1.4445,-1.9373;2.9381,-1.9686,-1.2643;4.1074,-2.0202,-2.2899;-2.8062,-1.0336,-.1646;-2.4965,-.1036,-.1119;-2.055,-1.5242,-.5397;-2.0043,1.6464,-.2541;-2.7553,2.0168,-.7797;-1.2147,1.5533,-.838;.3637,1.1388,-1.3705;1.0406,1.845,-1.3892;.6439,-.0493,-.0361;.5357,.5385,-2.1383;-.1279,-.3249,2.1529; 0.2456408 0.1712634 0.1579278 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 608 603 604 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88225421094 -1471.88225421 1 1.467282128042e+03 -7.725915883573e+03 2.667219363474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT238.600S Fri Jul 19 02:23:13 2024 -24.65574 -24.65018 -24.64135 -19.18173 -19.16423 -19.15624 -19.15549 -19.14546 -19.14178 -19.14131 -19.14111 -19.13897 -19.13777 -19.13673 -19.13495 -19.13328 -19.12946 -19.12281 -6.86258 -1.20387 -1.16305 -1.15851 -1.08967 -1.05464 -1.05064 -1.04582 -1.04366 -1.03636 -1.03551 -1.02952 -1.02808 -1.02573 -1.01996 -1.01683 -1.01348 -1.01110 -1.00623 -0.59270 -0.59133 -0.58180 -0.57703 -0.57583 -0.57079 -0.56876 -0.56081 -0.55788 -0.55244 -0.55034 -0.54858 -0.54670 -0.54478 -0.54341 -0.53286 -0.52826 -0.50952 -0.50083 -0.46723 -0.46327 -0.45603 -0.44411 -0.44075 -0.43455 -0.42853 -0.42479 -0.42360 -0.41820 -0.41794 -0.41365 -0.40710 -0.40391 -0.40158 -0.39422 -0.39015 -0.38413 -0.38132 -0.37529 -0.36969 -0.35654 -0.35462 -0.35228 -0.35126 -0.34717 -0.34341 -0.33963 -0.33875 -0.33360 -0.33328 -0.33308 -0.33033 -0.32857 -0.31643 -0.02334 -0.00145 0.00510 0.01029 0.02587 0.03781 0.04283 0.04850 0.05878 0.06581 0.07628 0.07766 0.08017 0.09020 0.09824 0.10250 0.10407 0.11051 0.11494 0.12083 0.12778 0.12987 0.13196 0.13564 0.14191 0.14436 0.14651 0.15075 0.15447 0.15483 0.16378 0.16740 0.16854 0.17147 0.17468 0.17773 0.17928 0.18603 0.18790 0.19364 0.19664 0.19881 0.20240 0.20498 0.20891 0.21736 0.21903 0.21973 0.22189 0.22739 0.22962 0.23065 0.23465 0.23717 0.24013 0.24195 0.24454 0.24998 0.25304 0.25651 0.25805 0.25891 0.26154 0.26670 0.26827 0.27040 0.27355 0.27486 0.27934 0.28172 0.28383 0.28878 0.29323 0.29735 0.29934 0.30450 0.30665 0.31247 0.31607 0.31998 0.32677 0.33460 0.34699 0.35195 0.35672 0.36409 0.36713 0.37376 0.38042 0.39606 0.39777 0.41223 0.41371 0.41945 0.42502 0.42920 0.43572 0.44679 0.45390 0.45968 0.46768 0.47751 0.48167 0.48278 0.49109 0.50361 0.50640 0.51167 0.51698 0.52425 0.52962 0.53672 0.54588 0.55294 0.55623 0.55813 0.56717 0.57147 0.57560 0.57776 0.58458 0.59083 0.59574 0.59742 0.60374 0.60556 0.62081 0.62308 0.63417 0.64028 0.64410 0.65394 0.66016 0.66418 0.66709 0.67592 0.67937 0.68512 0.69385 0.71602 0.72084 0.73672 0.75192 0.83781 0.91488 0.92805 0.93254 0.94512 0.95333 0.95580 0.96045 0.96667 0.97185 0.98060 0.98490 0.98827 0.99581 1.00111 1.00209 1.01144 1.01707 1.01914 1.02389 1.03337 1.03761 1.04229 1.04496 1.05390 1.06046 1.06173 1.06809 1.07018 1.07690 1.08120 1.08486 1.09569 1.10001 1.10490 1.11127 1.11906 1.12467 1.13490 1.13857 1.14314 1.16063 1.16297 1.17584 1.18582 1.20738 1.21811 1.23298 1.24042 1.26269 1.26428 1.27086 1.27881 1.28441 1.28779 1.29608 1.30297 1.30661 1.30816 1.31426 1.32506 1.33034 1.33211 1.34509 1.34993 1.35666 1.35991 1.36511 1.36850 1.37780 1.38016 1.38944 1.39119 1.40102 1.40387 1.40982 1.41630 1.42154 1.42403 1.42974 1.43414 1.43617 1.44736 1.45132 1.46472 1.47308 1.47945 1.48635 1.49491 1.49935 1.50495 1.51599 1.51954 1.52377 1.53360 1.54242 1.55140 1.56099 1.56565 1.56959 1.57499 1.57840 1.58548 1.58978 1.59983 1.61317 1.62009 1.63298 1.63676 1.65039 1.66566 1.67308 1.67982 1.68240 1.70365 1.71076 1.71296 1.72134 1.73122 1.73590 1.73943 1.75510 1.76414 1.77999 1.79084 1.79785 1.80673 1.81040 1.82761 1.83631 1.84626 1.86062 1.88613 1.90614 1.98425 2.00909 2.01197 2.01712 2.02980 2.04348 2.06861 2.09548 2.12334 2.16254 2.17639 2.18747 2.20226 2.21854 2.22631 2.23079 2.24179 2.25104 2.25665 2.27460 2.28976 2.29947 2.30525 2.30987 2.32229 2.32252 2.34563 2.35275 2.37102 2.37877 2.38803 2.40898 2.42070 2.44400 2.45706 2.46798 2.48304 2.49335 2.50240 2.51357 2.53911 2.56247 2.59301 2.63129 2.64085 2.65176 2.67079 2.68142 2.68487 2.68851 2.70864 2.71370 2.72085 2.72559 2.75128 2.76250 2.76706 2.77906 2.79093 2.80637 2.81564 2.83573 2.84411 2.86184 2.89917 2.91676 2.97296 3.04499 3.05955 3.06833 3.07680 3.08318 3.09335 3.09470 3.09894 3.10445 3.10586 3.11776 3.12175 3.13016 3.13211 3.14313 3.14603 3.15272 3.15824 3.16346 3.16657 3.16962 3.17918 3.18468 3.19082 3.19279 3.20506 3.21693 3.23294 3.24318 3.27895 3.28361 3.28970 3.29076 3.29966 3.30099 3.30752 3.31120 3.32673 3.32936 3.33860 3.34579 3.35260 3.35823 3.36777 3.55838 3.56115 3.66701 3.67205 3.68645 3.69635 3.70192 3.71041 3.71759 3.72847 3.73050 3.73348 3.75746 3.75931 3.77379 3.78935 3.80867 3.81955 3.82758 3.84224 3.85567 3.85945 3.87274 3.88312 3.88777 3.89041 3.89833 3.90127 3.90725 3.91441 3.92007 3.92305 3.92891 3.93668 3.94408 3.95687 3.96774 3.97101 3.97899 3.99401 4.08765 4.22807 4.23235 4.38779 4.65505 4.66993 4.95879 4.96695 4.98439 4.99142 4.99801 5.01044 5.01388 5.02813 5.03798 5.04104 5.09202 5.12563 5.15275 5.18696 5.23612 5.34501 5.36532 5.37010 5.37659 5.39177 5.40371 5.41478 5.42388 5.43410 5.44008 5.45167 5.47364 5.49839 5.51480 5.63554 5.63623 5.64209 5.64351 5.65151 5.65656 5.66179 5.66546 5.67041 5.69009 5.71240 5.72110 5.72327 5.73191 5.75842 5.81424 6.35052 6.36459 6.41681 6.43207 6.46179 6.49461 6.57182 6.61829 6.70268 14.59337 49.86033 49.86732 49.87915 49.88897 49.89502 49.90895 49.90953 49.91898 49.92455 49.92683 49.93347 49.94755 49.95802 49.96216 49.99466 66.84824 66.86539 66.87619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.165985 -0.464576 -0.432555 -0.418314 -1.054826 0.276338 0.412816 -0.687078 0.407652 -0.754703 0.440456 0.282533 0.475150 -0.663751 0.381723 -0.585163 0.426119 -0.769262 0.323194 0.388992 -0.582995 0.324809 0.277329 -0.583805 0.274723 0.323270 -0.611881 0.354775 0.315891 -0.626688 0.327159 0.355720 -0.706654 0.303880 0.361168 -0.658428 0.293544 0.302672 -0.693618 0.382793 0.300497 -0.906497 0.537376 0.403868 -0.874995 0.412592 0.438637 0.439895 0.364231 -0.00000 2.2415 2.2595 -3.1077 4.4483 -104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723 14.4699 -5.1521 -9.3178 -4.0910 4.5005 -5.6723 -41.2186 33.0306 -9.1085 29.1610 -44.1339 -49.5641 50.2014 12.7907 -71.6136 11.5912 -4063.5367 -2482.7495 -2301.0046 -107.5826 81.7918 72.8511 -140.6532 120.9780 -76.2913 -1083.1577 -987.9510 -728.3157 -4.8215 -47.8418 -153.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8822542 RMSD=1.186e-09 Dipole=1.5817261,0.2248988,0.7144032 Quadrupole=-5.4175058,9.9525093,-4.5350036,-2.2954311,4.7656757,-4.996615 PG=C01 [X(B1F3H30O15)] 0 -0.1899776904 -1.6906105081 -1.2823262434 0 0.3990864097 -0.6798811143 -2.1293597339 0 -1.4406954254 -2.0499697584 -1.785692985 0 0.6779160595 -2.8246898978 -1.3160231275 0 -0.3266781701 -1.1789531172 0.0704770621 0 -1.5917413499 4.4420309221 -3.718879989 0 -1.4283468373 2.041525864 1.5007856656 0 -0.1988277775 5.0226095207 -0.7042459405 0 -0.4237561271 4.8472151667 -1.646734888 0 -2.8453363927 -0.334122401 0.7275902342 0 -3.2985050992 -0.1471524886 -0.1339215806 0 0.5748195064 5.5927684901 -0.7040734728 0 -2.4656321297 0.7384838139 1.5110518702 0 -0.8477544456 4.1384228458 -3.1909661976 0 -1.0021840842 3.1854238942 -3.0144240212 0 -2.0001221423 1.4941401827 2.1276040503 0 -1.3836727675 0.9910385503 2.7641731385 0 2.3152272972 0.1752882343 3.2023237657 0 3.0064647228 0.4979966367 3.7880868727 0 2.4977398008 -0.791094877 3.0186815562 0 3.0902672469 -0.1489283169 -1.2940569293 0 3.3452479294 -1.0295745925 -0.9681732157 0 2.3713075739 -0.323273852 -1.9194513306 0 -3.538106146 -0.0049422833 -1.8465996157 0 -3.1467775152 -0.8414733772 -2.1352810836 0 -2.8686911505 0.6600291527 -2.0970885278 0 2.4909061992 -2.3657147356 2.5563727514 0 2.7911234726 -2.543270856 1.6455777718 0 1.5554163015 -2.6392821589 2.5804131633 0 -0.4621212723 0.0430696788 3.6036029711 0 -0.5363481795 -0.8938379682 3.3364906202 0 0.4984663002 0.2192053087 3.6143579983 0 -0.3132352128 -2.5060202037 2.3929332532 0 -0.9393681728 -3.2329732157 2.4697104082 0 -0.3753608794 -2.1653995658 1.464958465 0 3.1041361534 -2.7899932417 -0.1890800107 0 2.2306272531 -2.9357262274 -0.6092266517 0 3.6600989229 -3.5304557767 -0.4526293717 0 -1.2283466147 1.6051055779 -2.189634605 0 -1.0288335311 1.8890474226 -1.2714287356 0 -0.6134303641 0.8715119052 -2.3614205897 0 -0.4806803415 2.5672525308 0.3300435446 0 -0.3121880814 3.5121263153 0.092757952 0 0.3817997367 2.0982561725 0.4261424588 0 1.5180676824 0.8317053729 0.6530410063 0 1.9209371408 0.7315134905 1.5390552657 0 0.3277265457 -0.4791411987 0.2849194635 0 2.2065320068 0.5956315806 -0.0175898761 0 -1.9893929932 -0.7355772387 0.4539625639 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.19,-1.6906,-1.2823;.3991,-.6799,-2.1294;-1.4407,-2.05,-1.7857;.6779,-2.8247,-1.316;-.3267,-1.179,.0705;-1.5917,4.442,-3.7189;-1.4283,2.0415,1.5008;-.1988,5.0226,-.7042;-.4238,4.8472,-1.6467;-2.8453,-.3341,.7276;-3.2985,-.1472,-.1339;.5748,5.5928,-.7041;-2.4656,.7385,1.5111;-.8478,4.1384,-3.191;-1.0022,3.1854,-3.0144;-2.0001,1.4941,2.1276;-1.3837,.991,2.7642;2.3152,.1753,3.2023;3.0065,.498,3.7881;2.4977,-.7911,3.0187;3.0903,-.1489,-1.2941;3.3452,-1.0296,-.9682;2.3713,-.3233,-1.9195;-3.5381,-.0049,-1.8466;-3.1468,-.8415,-2.1353;-2.8687,.66,-2.0971;2.4909,-2.3657,2.5564;2.7911,-2.5433,1.6456;1.5554,-2.6393,2.5804;-.4621,.0431,3.6036;-.5363,-.8938,3.3365;.4985,.2192,3.6144;-.3132,-2.506,2.3929;-.9394,-3.233,2.4697;-.3754,-2.1654,1.465;3.1041,-2.79,-.1891;2.2306,-2.9357,-.6092;3.6601,-3.5305,-.4526;-1.2283,1.6051,-2.1896;-1.0288,1.889,-1.2714;-.6134,.8715,-2.3614;-.4807,2.5673,.33;-.3122,3.5121,.0928;.3818,2.0983,.4261;1.5181,.8317,.653;1.9209,.7315,1.5391;.3277,-.4791,.2849;2.2065,.5956,-.0176;-1.9894,-.7356,.454; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF93/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 15-agua-BF3/ CONF93 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 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2119.5914580378 49 49 49 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) -0.0593201915 0.000000 1.444312 0.000000 1.395282 2.319493 0.000000 1.428465 2.310729 2.304191 0.000000 1.452776 2.369618 2.333468 2.374877 0.000000 6.746186 5.720485 6.775404 7.983126 6.896019 0.000000 4.817480 4.891168 5.247993 6.004233 3.692010 5.747524 0.000000 6.738069 5.908202 7.261759 7.919789 6.251074 3.371246 3.906500 0.000000 6.552145 5.608814 6.973137 7.757653 6.266813 2.412913 4.334510 0.984704 0.000000 3.595936 4.336818 3.351677 4.774159 2.736636 6.644866 2.872176 6.144000 6.192554 0.000000 3.655686 4.235299 3.130578 4.937458 3.152483 6.068408 3.310600 6.054726 5.957893 0.991223 0.000000 7.346217 6.434940 7.977697 8.440303 6.875234 3.886803 4.635235 0.961047 1.562566 6.991077 6.947979 0.000000 4.345350 4.844685 4.437848 5.529056 3.213556 6.467777 1.665528 5.329135 5.569789 1.381474 2.045475 6.141271 0.000000 6.168728 5.088976 6.373584 7.370754 6.259634 0.961451 5.171712 2.717843 1.751231 6.272884 5.806708 3.213016 6.023793 0.000000 5.237896 4.205649 5.395500 6.467517 5.387087 1.556566 4.677311 3.059012 2.228610 5.457755 4.967540 3.690524 5.348750 0.981439 0.000000 5.004686 5.348300 5.309196 6.138628 3.765317 6.560351 1.009683 4.869716 5.289015 2.452951 3.081256 5.607805 1.080672 6.050403 5.504251 0.000000 4.999031 5.469631 5.472866 5.954656 3.616919 7.347286 1.643675 5.448610 5.936973 2.835521 3.655272 6.086078 1.674734 6.756991 6.192984 1.018990 0.000000 5.465319 5.729726 6.628653 5.665343 4.315333 9.020674 4.515797 6.714036 7.269271 5.745887 6.538233 6.902032 5.102373 8.159966 7.662512 4.638603 3.813042 0.000000 6.380935 6.572822 7.572080 6.520301 5.267127 9.646422 5.223197 7.136321 7.760116 6.656023 7.453255 7.214506 5.931827 8.764410 8.340605 5.367999 4.534843 0.961805 0.000000 5.150886 5.560490 6.338616 5.122200 4.101180 9.460666 5.073648 7.411533 7.879834 5.831500 6.629481 7.636114 5.408107 8.605359 8.028732 5.123190 4.278567 1.000466 1.585100 0.000000 3.624490 2.867420 4.938146 3.602724 3.820788 6.991272 5.746922 6.157177 6.118349 6.273177 6.493253 6.296240 6.286824 6.122717 5.552092 6.349764 6.146942 4.574193 5.123838 4.400361 0.000000 3.610191 3.185986 4.961330 3.233898 3.818920 7.866303 6.189881 7.018480 7.014449 6.456206 6.753821 7.183345 6.560405 7.016429 6.391676 6.672777 6.354209 4.461578 5.007021 4.082910 0.973012 0.000000 2.972494 2.015164 4.186972 3.080387 3.459932 6.453823 5.632732 6.054815 5.883937 5.849814 5.946924 6.301117 6.024257 5.646756 4.989025 6.228246 6.145212 5.146289 5.801198 4.961854 0.968720 1.533737 0.000000 3.790758 4.004620 2.930013 5.099738 3.920045 5.202820 4.454672 6.142640 5.769103 2.686027 1.735194 7.039594 3.602320 5.119843 4.239475 4.517404 5.185826 7.732116 8.650667 7.792332 6.652922 7.014419 5.918430 0.000000 3.192371 3.549549 2.119762 4.385500 3.596140 5.730736 4.948300 6.717569 6.325717 2.923064 2.123804 7.569551 4.031869 5.585637 4.646297 4.994207 5.520081 7.704371 8.645395 7.643719 6.331509 6.598781 5.546564 0.967605 0.000000 3.655797 3.531964 3.078999 5.033066 3.813401 4.308636 4.114344 5.300971 4.869605 2.994611 2.165712 6.174963 3.631431 4.168930 3.271540 4.392969 5.093791 7.429115 8.317391 7.554829 6.066997 6.537756 5.334419 0.976242 1.527514 0.000000 4.730593 5.401281 5.866065 4.300354 3.940414 10.118904 5.991542 8.511970 8.842382 5.995607 6.758475 8.811320 5.941045 9.299590 8.605266 5.937311 5.130627 2.627701 3.159709 1.641098 4.483211 3.864918 4.921267 7.829968 7.491222 7.715900 0.000000 4.264577 4.841923 5.470398 3.649099 3.750066 9.837751 6.232596 8.467823 8.705978 6.123130 6.781709 8.753742 6.198507 9.015466 8.301972 6.284033 5.583146 3.168675 3.726396 2.245353 3.803132 3.070834 4.220671 7.661433 7.242215 7.503478 0.975297 0.000000 4.343631 5.230517 5.327932 3.998324 3.460436 9.986525 5.654945 8.518858 8.822332 5.302201 6.094167 8.917179 5.359260 9.220701 8.471760 5.471021 4.674531 2.980921 3.661494 2.120342 4.854807 4.288021 5.126242 7.244457 6.897863 7.234446 0.974966 1.552452 0.000000 5.191533 5.842191 5.863696 5.807448 3.740944 8.616592 3.057656 6.589590 7.116694 3.754123 4.695780 7.101442 2.979333 7.942720 7.346042 2.578687 1.566060 2.809301 3.503153 3.130294 6.053379 6.045475 6.218252 6.258490 6.397233 6.218529 3.952127 4.594194 3.508901 0.000000 4.699818 5.549445 5.328344 5.181555 3.285133 8.908625 3.575169 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6.220262 5.983657 5.638960 6.303444 3.539270 3.882197 2.566841 3.499419 2.526912 3.910898 0.962496 0.000000 2.794166 3.965559 3.422718 3.045967 1.708808 8.485865 4.336852 7.510265 7.672141 3.161972 3.895447 8.111517 3.578253 7.851049 7.006360 4.058470 3.559179 3.966929 4.891559 3.543653 4.867124 4.588372 4.732002 5.063294 4.732363 5.185357 3.073564 3.194062 2.279628 3.075494 2.268351 3.327136 0.990464 1.570778 0.000000 3.640744 3.941390 4.873633 2.675397 3.799119 9.317345 6.836858 8.497748 8.538017 6.501370 6.926865 8.771166 6.809032 8.522424 7.781391 7.055089 6.569500 4.573499 5.161228 3.827930 2.862934 1.940153 3.100956 7.390755 6.830692 7.156662 2.844921 1.877450 3.176687 5.926962 5.410931 5.505536 4.292535 4.859560 3.902930 0.000000 2.804051 3.279357 3.955660 1.709621 3.176171 8.871964 6.527885 8.321441 8.288326 5.858398 6.210746 8.688263 6.328527 8.135441 7.328337 6.709188 6.313673 4.920720 5.632827 4.222856 2.995700 2.237104 2.925985 6.587782 5.969189 6.414533 3.227023 2.356336 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5.556140 5.301426 4.917954 5.652464 5.097440 4.806778 4.558961 3.249053 3.890064 3.350635 1.721838 2.200359 2.118635 6.058616 5.933617 5.485103 3.933920 3.600081 4.199790 4.532116 4.581677 4.031157 4.666915 5.544508 4.060470 3.506787 3.580657 4.396216 4.187506 3.703056 3.677205 3.351007 3.855135 2.405084 0.989677 1.588450 2.185534 0.000000 2.676693 3.518734 2.654195 3.822536 1.763027 6.661709 3.020416 6.140382 6.166986 0.984214 1.551008 6.925619 1.875393 6.192311 5.327151 2.787980 2.947062 5.187766 6.131613 5.168677 5.403950 5.528770 4.981847 2.867913 2.838122 3.037885 5.210620 5.247956 4.550995 3.585957 3.231927 4.133903 3.115057 3.376800 2.381513 5.529753 4.876433 6.367889 3.612007 3.284555 3.521703 3.633215 4.581099 3.695124 3.846854 4.315143 2.337387 4.427219 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5851,-2.0748,.2571;-.3145,-2.1125,-.8722;.0542,-2.8323,1.3017;1.8188,-2.6549,-.1693;.7765,-.7003,.6868;-5.8402,-.6828,-1.256;-1.4802,2.1842,1.1535;-4.224,2.2526,-1.6264;-4.6389,1.3625,-1.6988;-.6885,.0297,2.88;-1.4422,-.6125,2.9247;-4.3061,2.6691,-2.4886;-.9578,1.3246,2.481;-5.0248,-.3446,-1.6372;-4.29,-.7672,-1.1425;-1.0276,2.3118,2.0469;-.0675,2.6088,1.8784;2.4265,2.9177,-.9893;2.7716,3.6569,-1.4989;3.1531,2.2341,-.9133;.8938,-.8227,-3.1302;1.8293,-1.0359,-2.9687;.4052,-1.5118,-2.656;-2.4684,-1.9456,2.4997;-1.7955,-2.6157,2.3141;-2.7878,-1.6896,1.6135;4.1225,.9534,-.5767;3.9613,.1478,-1.1023;3.9186,.7086,.3447;1.4629,2.8491,1.6486;2.0118,2.0855,1.9138;1.7683,3.069,.7474;2.8856,.4196,1.892;3.1893,-.0078,2.6992;2.1607,-.1434,1.5198;3.421,-1.4445,-1.9373;2.9381,-1.9686,-1.2643;4.1074,-2.0202,-2.2899;-2.8062,-1.0336,-.1646;-2.4965,-.1036,-.1119;-2.055,-1.5242,-.5397;-2.0043,1.6464,-.2541;-2.7553,2.0168,-.7797;-1.2147,1.5533,-.838;.3637,1.1388,-1.3705;1.0406,1.845,-1.3892;.6439,-.0493,-.0361;.5357,.5385,-2.1383;-.1279,-.3249,2.1529; 0.2456408 0.1712634 0.1579278 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= 598 RedAO= T EigKep= 7.23D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 608 603 604 608 608 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88225421094 -1471.88225421 1 1.467282128042e+03 -7.725915883573e+03 2.667219363474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.165985 -0.464576 -0.432555 -0.418314 -1.054826 0.276338 0.412816 -0.687078 0.407652 -0.754703 0.440456 0.282533 0.475150 -0.663751 0.381723 -0.585163 0.426119 -0.769262 0.323194 0.388992 -0.582995 0.324809 0.277329 -0.583805 0.274723 0.323270 -0.611881 0.354775 0.315891 -0.626688 0.327159 0.355720 -0.706654 0.303880 0.361168 -0.658428 0.293544 0.302672 -0.693618 0.382793 0.300497 -0.906497 0.537376 0.403868 -0.874995 0.412592 0.438637 0.439895 0.364231 -0.00000 2.2415 2.2595 -3.1077 4.4483 -104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723 14.4699 -5.1521 -9.3178 -4.0910 4.5005 -5.6723 -41.2186 33.0306 -9.1085 29.1610 -44.1339 -49.5641 50.2014 12.7907 -71.6136 11.5912 -4063.5367 -2482.7495 -2301.0046 -107.5826 81.7918 72.8511 -140.6532 120.9780 -76.2913 -1083.1577 -987.9510 -728.3157 -4.8215 -47.8418 -153.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8822542 RMSD=1.186e-09 Dipole=1.5817261,0.2248988,0.7144032 Quadrupole=-5.4175058,9.9525093,-4.5350036,-2.2954311,4.7656757,-4.996615 PG=C01 [X(B1F3H30O15)] 0 -0.1899776904 -1.6906105081 -1.2823262434 0 0.3990864097 -0.6798811143 -2.1293597339 0 -1.4406954254 -2.0499697584 -1.785692985 0 0.6779160595 -2.8246898978 -1.3160231275 0 -0.3266781701 -1.1789531172 0.0704770621 0 -1.5917413499 4.4420309221 -3.718879989 0 -1.4283468373 2.041525864 1.5007856656 0 -0.1988277775 5.0226095207 -0.7042459405 0 -0.4237561271 4.8472151667 -1.646734888 0 -2.8453363927 -0.334122401 0.7275902342 0 -3.2985050992 -0.1471524886 -0.1339215806 0 0.5748195064 5.5927684901 -0.7040734728 0 -2.4656321297 0.7384838139 1.5110518702 0 -0.8477544456 4.1384228458 -3.1909661976 0 -1.0021840842 3.1854238942 -3.0144240212 0 -2.0001221423 1.4941401827 2.1276040503 0 -1.3836727675 0.9910385503 2.7641731385 0 2.3152272972 0.1752882343 3.2023237657 0 3.0064647228 0.4979966367 3.7880868727 0 2.4977398008 -0.791094877 3.0186815562 0 3.0902672469 -0.1489283169 -1.2940569293 0 3.3452479294 -1.0295745925 -0.9681732157 0 2.3713075739 -0.323273852 -1.9194513306 0 -3.538106146 -0.0049422833 -1.8465996157 0 -3.1467775152 -0.8414733772 -2.1352810836 0 -2.8686911505 0.6600291527 -2.0970885278 0 2.4909061992 -2.3657147356 2.5563727514 0 2.7911234726 -2.543270856 1.6455777718 0 1.5554163015 -2.6392821589 2.5804131633 0 -0.4621212723 0.0430696788 3.6036029711 0 -0.5363481795 -0.8938379682 3.3364906202 0 0.4984663002 0.2192053087 3.6143579983 0 -0.3132352128 -2.5060202037 2.3929332532 0 -0.9393681728 -3.2329732157 2.4697104082 0 -0.3753608794 -2.1653995658 1.464958465 0 3.1041361534 -2.7899932417 -0.1890800107 0 2.2306272531 -2.9357262274 -0.6092266517 0 3.6600989229 -3.5304557767 -0.4526293717 0 -1.2283466147 1.6051055779 -2.189634605 0 -1.0288335311 1.8890474226 -1.2714287356 0 -0.6134303641 0.8715119052 -2.3614205897 0 -0.4806803415 2.5672525308 0.3300435446 0 -0.3121880814 3.5121263153 0.092757952 0 0.3817997367 2.0982561725 0.4261424588 0 1.5180676824 0.8317053729 0.6530410063 0 1.9209371408 0.7315134905 1.5390552657 0 0.3277265457 -0.4791411987 0.2849194635 0 2.2065320068 0.5956315806 -0.0175898761 0 -1.9893929932 -0.7355772387 0.4539625639 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.19,-1.6906,-1.2823;.3991,-.6799,-2.1294;-1.4407,-2.05,-1.7857;.6779,-2.8247,-1.316;-.3267,-1.179,.0705;-1.5917,4.442,-3.7189;-1.4283,2.0415,1.5008;-.1988,5.0226,-.7042;-.4238,4.8472,-1.6467;-2.8453,-.3341,.7276;-3.2985,-.1472,-.1339;.5748,5.5928,-.7041;-2.4656,.7385,1.5111;-.8478,4.1384,-3.191;-1.0022,3.1854,-3.0144;-2.0001,1.4941,2.1276;-1.3837,.991,2.7642;2.3152,.1753,3.2023;3.0065,.498,3.7881;2.4977,-.7911,3.0187;3.0903,-.1489,-1.2941;3.3452,-1.0296,-.9682;2.3713,-.3233,-1.9195;-3.5381,-.0049,-1.8466;-3.1468,-.8415,-2.1353;-2.8687,.66,-2.0971;2.4909,-2.3657,2.5564;2.7911,-2.5433,1.6456;1.5554,-2.6393,2.5804;-.4621,.0431,3.6036;-.5363,-.8938,3.3365;.4985,.2192,3.6144;-.3132,-2.506,2.3929;-.9394,-3.233,2.4697;-.3754,-2.1654,1.465;3.1041,-2.79,-.1891;2.2306,-2.9357,-.6092;3.6601,-3.5305,-.4526;-1.2283,1.6051,-2.1896;-1.0288,1.889,-1.2714;-.6134,.8715,-2.3614;-.4807,2.5673,.33;-.3122,3.5121,.0928;.3818,2.0983,.4261;1.5181,.8317,.653;1.9209,.7315,1.5391;.3277,-.4791,.2849;2.2065,.5956,-.0176;-1.9894,-.7356,.454; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF93/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 15-agua-BF3/ CONF93 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 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2119.5914580378 49 49 49 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) -0.0593201915 0.000000 1.444312 0.000000 1.395282 2.319493 0.000000 1.428465 2.310729 2.304191 0.000000 1.452776 2.369618 2.333468 2.374877 0.000000 6.746186 5.720485 6.775404 7.983126 6.896019 0.000000 4.817480 4.891168 5.247993 6.004233 3.692010 5.747524 0.000000 6.738069 5.908202 7.261759 7.919789 6.251074 3.371246 3.906500 0.000000 6.552145 5.608814 6.973137 7.757653 6.266813 2.412913 4.334510 0.984704 0.000000 3.595936 4.336818 3.351677 4.774159 2.736636 6.644866 2.872176 6.144000 6.192554 0.000000 3.655686 4.235299 3.130578 4.937458 3.152483 6.068408 3.310600 6.054726 5.957893 0.991223 0.000000 7.346217 6.434940 7.977697 8.440303 6.875234 3.886803 4.635235 0.961047 1.562566 6.991077 6.947979 0.000000 4.345350 4.844685 4.437848 5.529056 3.213556 6.467777 1.665528 5.329135 5.569789 1.381474 2.045475 6.141271 0.000000 6.168728 5.088976 6.373584 7.370754 6.259634 0.961451 5.171712 2.717843 1.751231 6.272884 5.806708 3.213016 6.023793 0.000000 5.237896 4.205649 5.395500 6.467517 5.387087 1.556566 4.677311 3.059012 2.228610 5.457755 4.967540 3.690524 5.348750 0.981439 0.000000 5.004686 5.348300 5.309196 6.138628 3.765317 6.560351 1.009683 4.869716 5.289015 2.452951 3.081256 5.607805 1.080672 6.050403 5.504251 0.000000 4.999031 5.469631 5.472866 5.954656 3.616919 7.347286 1.643675 5.448610 5.936973 2.835521 3.655272 6.086078 1.674734 6.756991 6.192984 1.018990 0.000000 5.465319 5.729726 6.628653 5.665343 4.315333 9.020674 4.515797 6.714036 7.269271 5.745887 6.538233 6.902032 5.102373 8.159966 7.662512 4.638603 3.813042 0.000000 6.380935 6.572822 7.572080 6.520301 5.267127 9.646422 5.223197 7.136321 7.760116 6.656023 7.453255 7.214506 5.931827 8.764410 8.340605 5.367999 4.534843 0.961805 0.000000 5.150886 5.560490 6.338616 5.122200 4.101180 9.460666 5.073648 7.411533 7.879834 5.831500 6.629481 7.636114 5.408107 8.605359 8.028732 5.123190 4.278567 1.000466 1.585100 0.000000 3.624490 2.867420 4.938146 3.602724 3.820788 6.991272 5.746922 6.157177 6.118349 6.273177 6.493253 6.296240 6.286824 6.122717 5.552092 6.349764 6.146942 4.574193 5.123838 4.400361 0.000000 3.610191 3.185986 4.961330 3.233898 3.818920 7.866303 6.189881 7.018480 7.014449 6.456206 6.753821 7.183345 6.560405 7.016429 6.391676 6.672777 6.354209 4.461578 5.007021 4.082910 0.973012 0.000000 2.972494 2.015164 4.186972 3.080387 3.459932 6.453823 5.632732 6.054815 5.883937 5.849814 5.946924 6.301117 6.024257 5.646756 4.989025 6.228246 6.145212 5.146289 5.801198 4.961854 0.968720 1.533737 0.000000 3.790758 4.004620 2.930013 5.099738 3.920045 5.202820 4.454672 6.142640 5.769103 2.686027 1.735194 7.039594 3.602320 5.119843 4.239475 4.517404 5.185826 7.732116 8.650667 7.792332 6.652922 7.014419 5.918430 0.000000 3.192371 3.549549 2.119762 4.385500 3.596140 5.730736 4.948300 6.717569 6.325717 2.923064 2.123804 7.569551 4.031869 5.585637 4.646297 4.994207 5.520081 7.704371 8.645395 7.643719 6.331509 6.598781 5.546564 0.967605 0.000000 3.655797 3.531964 3.078999 5.033066 3.813401 4.308636 4.114344 5.300971 4.869605 2.994611 2.165712 6.174963 3.631431 4.168930 3.271540 4.392969 5.093791 7.429115 8.317391 7.554829 6.066997 6.537756 5.334419 0.976242 1.527514 0.000000 4.730593 5.401281 5.866065 4.300354 3.940414 10.118904 5.991542 8.511970 8.842382 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5851,-2.0748,.2571;-.3145,-2.1125,-.8722;.0542,-2.8323,1.3017;1.8188,-2.6549,-.1693;.7765,-.7003,.6868;-5.8402,-.6828,-1.256;-1.4802,2.1842,1.1535;-4.224,2.2526,-1.6264;-4.6389,1.3625,-1.6988;-.6885,.0297,2.88;-1.4422,-.6125,2.9247;-4.3061,2.6691,-2.4886;-.9578,1.3246,2.481;-5.0248,-.3446,-1.6372;-4.29,-.7672,-1.1425;-1.0276,2.3118,2.0469;-.0675,2.6088,1.8784;2.4265,2.9177,-.9893;2.7716,3.6569,-1.4989;3.1531,2.2341,-.9133;.8938,-.8227,-3.1302;1.8293,-1.0359,-2.9687;.4052,-1.5118,-2.656;-2.4684,-1.9456,2.4997;-1.7955,-2.6157,2.3141;-2.7878,-1.6896,1.6135;4.1225,.9534,-.5767;3.9613,.1478,-1.1023;3.9186,.7086,.3447;1.4629,2.8491,1.6486;2.0118,2.0855,1.9138;1.7683,3.069,.7474;2.8856,.4196,1.892;3.1893,-.0078,2.6992;2.1607,-.1434,1.5198;3.421,-1.4445,-1.9373;2.9381,-1.9686,-1.2643;4.1074,-2.0202,-2.2899;-2.8062,-1.0336,-.1646;-2.4965,-.1036,-.1119;-2.055,-1.5242,-.5397;-2.0043,1.6464,-.2541;-2.7553,2.0168,-.7797;-1.2147,1.5533,-.838;.3637,1.1388,-1.3705;1.0406,1.845,-1.3892;.6439,-.0493,-.0361;.5357,.5385,-2.1383;-.1279,-.3249,2.1529; 0.2456408 0.1712634 0.1579278 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= 1011 RedAO= T EigKep= 2.40D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 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= 1083 1081 1081 1083 1083 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89414412097 -1471.94830884217 -0.054164721197 -1471.94857988863 -0.000271046459 -1471.94893939344 -0.000359504812 -1471.94896638649 -0.000026993051 -1471.94896801093 -0.000001624439 -1471.94896813649 -0.000000125559 -1471.94896815528 -0.000000018793 -1471.94896815555 -0.000000000269 -1471.94896815567 -0.000000000116 -1471.94896816 10 1.467085843259e+03 -7.726342273881e+03 2.667775324620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 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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1.24401 1.24823 1.25279 1.26387 1.26927 1.26963 1.28466 1.28943 1.29386 1.30302 1.30811 1.31158 1.32073 1.32744 1.32883 1.33152 1.33485 1.34683 1.34824 1.35460 1.35842 1.36483 1.36902 1.37771 1.38518 1.38910 1.39343 1.39515 1.39896 1.40465 1.41555 1.42124 1.42683 1.42751 1.43372 1.43842 1.44069 1.44878 1.45795 1.46350 1.46982 1.47572 1.47726 1.48998 1.49158 1.49716 1.50472 1.51344 1.51679 1.52125 1.52315 1.53349 1.54141 1.54477 1.54755 1.55343 1.56219 1.56527 1.57352 1.58113 1.58984 1.59463 1.59854 1.60769 1.61531 1.62325 1.62703 1.64121 1.64666 1.65199 1.65617 1.66146 1.67737 1.68435 1.68786 1.69036 1.69925 1.71092 1.71828 1.72502 1.74451 1.74972 1.76225 1.76756 1.77132 1.78665 1.78942 1.81661 1.82203 1.83211 1.84518 1.85193 1.85762 1.86343 1.87854 1.88350 1.90274 1.91418 1.92951 1.93246 1.94057 1.95217 1.97125 1.98435 2.01109 2.02710 2.03746 2.05056 2.05794 2.06769 2.08242 2.10287 2.11203 2.11791 2.13549 2.14264 2.15075 2.15578 2.16352 2.18040 2.18619 2.19700 2.20099 2.21003 2.22868 2.24613 2.24771 2.25883 2.27647 2.29063 2.30183 2.31385 2.31833 2.33108 2.33950 2.37348 2.40301 2.42793 2.44823 2.50028 2.57084 2.58573 2.60803 2.69311 2.69784 2.70049 2.71352 2.73189 2.73583 2.74143 2.74853 2.75457 2.76038 2.77147 2.78500 2.79634 2.80587 2.81465 2.81991 2.83110 2.84143 2.85104 2.86573 2.88096 2.90374 2.91197 2.92757 2.96024 2.96540 2.99679 3.00780 3.02266 3.03334 3.03744 3.07210 3.08685 3.12707 3.12801 3.14124 3.14690 3.15380 3.16850 3.17853 3.18482 3.19329 3.20223 3.20426 3.21658 3.22545 3.24530 3.24839 3.26405 3.27090 3.27237 3.28685 3.29511 3.30068 3.30631 3.30978 3.31433 3.32460 3.34077 3.35181 3.35761 3.36522 3.36832 3.37119 3.38188 3.38262 3.39297 3.39824 3.39926 3.40531 3.41101 3.41899 3.42381 3.42612 3.42917 3.43923 3.44264 3.44489 3.44755 3.45605 3.46042 3.47159 3.47617 3.48076 3.48857 3.49662 3.50142 3.50254 3.51052 3.52701 3.52947 3.53141 3.53373 3.54632 3.55388 3.56136 3.57527 3.58157 3.58710 3.59045 3.59470 3.61000 3.62399 3.62712 3.63800 3.65369 3.66738 3.68123 3.70742 3.74626 3.76546 3.77659 3.80018 3.82641 3.84808 3.86543 3.88096 3.88958 3.91187 3.92436 3.93859 3.95933 3.98018 3.98694 3.99647 4.00416 4.00992 4.02076 4.02366 4.03971 4.05231 4.08108 4.09145 4.10692 4.10978 4.11772 4.12675 4.13250 4.14206 4.15119 4.15984 4.17899 4.18944 4.19705 4.20265 4.21184 4.21641 4.22014 4.23289 4.23722 4.25252 4.26644 4.28392 4.28711 4.29488 4.30656 4.31717 4.32252 4.32694 4.33456 4.33626 4.35567 4.35849 4.36420 4.36796 4.38773 4.39207 4.41495 4.44088 4.44998 4.46804 4.48668 4.60126 4.62116 4.62423 4.62471 4.62749 4.63994 4.65011 4.65482 4.70414 4.71210 4.71520 4.71890 4.72927 4.73664 4.74180 4.74831 4.76140 4.76266 4.76732 4.77940 4.78377 4.79243 4.81501 4.81857 4.82602 4.83274 4.83738 4.85210 4.85569 4.86933 4.87164 4.87555 4.87754 4.90025 4.90422 4.91015 4.91956 4.93441 4.95083 4.97016 4.98172 5.00217 5.02721 5.03701 5.04249 5.05264 5.06818 5.08224 5.09208 5.10048 5.10481 5.11417 5.11568 5.12203 5.13694 5.13817 5.14565 5.15499 5.16090 5.17093 5.17710 5.18481 5.19154 5.19276 5.19826 5.20955 5.21611 5.23428 5.23746 5.24303 5.25095 5.25688 5.25774 5.26388 5.27085 5.27394 5.27654 5.28677 5.29316 5.29699 5.30295 5.30797 5.31205 5.31932 5.32569 5.32898 5.33898 5.34488 5.35517 5.36208 5.36560 5.37404 5.37697 5.38069 5.38834 5.39340 5.40112 5.40720 5.41517 5.41771 5.42021 5.42909 5.43203 5.43369 5.44029 5.44528 5.45387 5.45587 5.45732 5.46565 5.46822 5.47454 5.48658 5.49123 5.50450 5.50918 5.52396 5.52915 5.53799 5.54240 5.54968 5.55287 5.56287 5.56673 5.57081 5.57519 5.57747 5.58518 5.59377 5.59918 5.60397 5.60503 5.60803 5.61678 5.62051 5.64026 5.64121 5.64948 5.65414 5.66011 5.67109 5.69083 5.69598 5.70133 5.71741 5.72537 5.74359 5.74476 5.74671 5.75615 5.76437 5.77149 5.77671 5.78027 5.79469 5.81269 5.82075 5.83369 5.85497 5.86398 5.88429 5.88581 5.89419 5.90676 5.91414 5.92337 5.95944 5.97147 5.99566 6.16713 6.51333 6.53701 6.55616 6.58175 6.61015 6.62066 6.65476 6.65958 6.66932 6.67104 6.67700 6.71469 6.72899 6.76006 6.76602 6.79395 6.82916 6.87045 6.88278 6.90289 6.92621 6.93643 6.95131 6.96155 6.96694 6.97611 6.97801 6.98250 6.98685 6.99700 7.00209 7.00563 7.01057 7.01421 7.01718 7.01894 7.03378 7.04610 7.05812 7.06224 7.06988 7.07550 7.09193 7.10040 7.11405 7.12100 7.13675 7.14706 7.14846 7.16957 7.17695 7.25731 7.37634 7.38667 7.39849 7.46795 7.49647 7.69735 8.06751 8.08018 14.34120 14.34841 14.35065 14.35482 14.35609 14.37479 14.37609 14.38160 14.38484 14.38758 14.39212 14.39446 14.39678 14.39855 14.40068 14.40180 14.40457 14.40830 14.41709 14.42023 14.42204 14.42625 14.43066 14.43631 14.44177 14.44302 14.44459 14.45304 14.45696 14.46410 14.46866 14.47234 14.47647 14.48003 14.48301 14.48556 14.48685 14.49294 14.50379 14.50783 14.52072 14.53874 14.56725 14.58058 14.61161 14.65000 14.65551 14.65825 14.65900 14.66262 14.66512 14.67560 14.68435 14.68692 14.69643 14.70206 14.71604 14.73205 14.74321 14.81688 14.88625 14.98860 15.01776 15.01888 15.03725 15.04026 15.04704 15.05141 15.05426 15.05760 15.06651 15.06772 15.07260 15.08389 15.09689 16.05988 19.36421 19.37310 19.38442 19.39522 19.41140 19.41614 19.42769 19.43119 19.48948 19.50583 19.53753 19.59153 19.62839 19.64530 19.68570 49.99339 49.99619 50.00774 50.01548 50.02418 50.03252 50.03977 50.05219 50.05424 50.05733 50.08345 50.09090 50.09885 50.11496 50.23017 67.00970 67.07577 67.09995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.436722 -0.436988 -0.502465 -0.587936 -1.215362 0.237292 0.484038 -0.682852 0.450329 -0.933111 0.423934 0.231608 0.620750 -0.692528 0.455591 -0.780509 0.510508 -0.757133 0.278070 0.470454 -0.604138 0.321489 0.280457 -0.600315 0.277998 0.318458 -0.661980 0.364711 0.306360 -0.637053 0.309411 0.337286 -0.777385 0.267067 0.562558 -0.667847 0.377785 0.265913 -0.726679 0.441537 0.281720 -0.920337 0.516855 0.427885 -0.834895 0.370963 0.430380 0.434128 0.527257 -0.00000 2.0545 2.5143 -2.9031 4.3555 -103.2029 -122.5542 -125.8251 -3.7964 4.0812 -5.2797 13.9911 -5.3601 -8.6310 -3.7964 4.0812 -5.2797 -40.5390 35.2037 -7.7834 27.4661 -40.5766 -48.3158 47.5568 13.0287 -67.9586 10.9362 -4039.3148 -2462.9603 -2265.5539 -100.7945 77.1853 67.5223 -134.7265 113.4623 -73.2877 -1077.7933 -976.4905 -723.1901 -4.9231 -46.8428 -145.7075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9489682 RMSD=2.758e-09 Dipole=1.4887585,0.3130804,0.7886456 Quadrupole=-4.8795875,9.3051145,-4.425527,-2.3292129,4.4950045,-4.9589721 PG=C01 [X(B1F3H30O15)] 0 -0.1899776904 -1.6906105081 -1.2823262434 0 0.3990864097 -0.6798811143 -2.1293597339 0 -1.4406954254 -2.0499697584 -1.785692985 0 0.6779160595 -2.8246898978 -1.3160231275 0 -0.3266781701 -1.1789531172 0.0704770621 0 -1.5917413499 4.4420309221 -3.718879989 0 -1.4283468373 2.041525864 1.5007856656 0 -0.1988277775 5.0226095207 -0.7042459405 0 -0.4237561271 4.8472151667 -1.646734888 0 -2.8453363927 -0.334122401 0.7275902342 0 -3.2985050992 -0.1471524886 -0.1339215806 0 0.5748195064 5.5927684901 -0.7040734728 0 -2.4656321297 0.7384838139 1.5110518702 0 -0.8477544456 4.1384228458 -3.1909661976 0 -1.0021840842 3.1854238942 -3.0144240212 0 -2.0001221423 1.4941401827 2.1276040503 0 -1.3836727675 0.9910385503 2.7641731385 0 2.3152272972 0.1752882343 3.2023237657 0 3.0064647228 0.4979966367 3.7880868727 0 2.4977398008 -0.791094877 3.0186815562 0 3.0902672469 -0.1489283169 -1.2940569293 0 3.3452479294 -1.0295745925 -0.9681732157 0 2.3713075739 -0.323273852 -1.9194513306 0 -3.538106146 -0.0049422833 -1.8465996157 0 -3.1467775152 -0.8414733772 -2.1352810836 0 -2.8686911505 0.6600291527 -2.0970885278 0 2.4909061992 -2.3657147356 2.5563727514 0 2.7911234726 -2.543270856 1.6455777718 0 1.5554163015 -2.6392821589 2.5804131633 0 -0.4621212723 0.0430696788 3.6036029711 0 -0.5363481795 -0.8938379682 3.3364906202 0 0.4984663002 0.2192053087 3.6143579983 0 -0.3132352128 -2.5060202037 2.3929332532 0 -0.9393681728 -3.2329732157 2.4697104082 0 -0.3753608794 -2.1653995658 1.464958465 0 3.1041361534 -2.7899932417 -0.1890800107 0 2.2306272531 -2.9357262274 -0.6092266517 0 3.6600989229 -3.5304557767 -0.4526293717 0 -1.2283466147 1.6051055779 -2.189634605 0 -1.0288335311 1.8890474226 -1.2714287356 0 -0.6134303641 0.8715119052 -2.3614205897 0 -0.4806803415 2.5672525308 0.3300435446 0 -0.3121880814 3.5121263153 0.092757952 0 0.3817997367 2.0982561725 0.4261424588 0 1.5180676824 0.8317053729 0.6530410063 0 1.9209371408 0.7315134905 1.5390552657 0 0.3277265457 -0.4791411987 0.2849194635 0 2.2065320068 0.5956315806 -0.0175898761 0 -1.9893929932 -0.7355772387 0.4539625639