Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF22 gas EM64L-G16RevC.01 18-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:-.0484,1.0206,-.648;-.0012,.2359,-1.8541;-.0511,2.3689,-1.034;-1.2387,.7104,-.0008;1.0583,.7101,.2306;-.934,-1.6237,-1.7831;-1.9439,-2.7757,-.1974;1.7636,-3.0439,-1.3312;2.3055,-2.3759,-1.8314;-.6973,-2.4917,2.4003;.1824,-2.3015,1.9139;2.2019,-3.8897,-1.4409;-1.4793,-2.616,1.6533;-1.0236,-2.5712,-1.6442;-.1065,-2.8837,-1.5753;-2.3975,-2.7689,.6793;-3.032,-2.0113,.6597;1.4222,.5069,-4.1363;.9315,.3856,-4.9511;.7901,.389,-3.4076;3.2113,-1.2434,-2.5966;3.4264,-.5026,-2.0053;2.7306,-.8299,-3.3263;1.4237,-1.8864,1.1491;1.2881,-.9726,.8341;1.5922,-2.4072,.3405;-1.7994,3.0138,2.0532;-.9291,2.6791,2.3381;-1.7476,3.0199,1.0934;-3.3329,1.0043,2.8516;-4.0164,1.336,3.4369;-2.827,1.7955,2.5284;-3.9072,-.5408,.5741;-3.8211,-.0554,1.4134;-3.3699,-.0318,-.0385;-1.1189,-.4015,3.8194;-1.9706,.0146,3.5899;-.4511,.2596,3.5726;.5455,1.6429,2.7051;.8061,1.3064,1.8153;1.3293,2.0247,3.1038;2.4023,2.8093,-2.8306;2.1225,2.1711,-3.5083;1.5864,3.0582,-2.3819;3.4478,1.1567,-1.0715;4.2599,1.4746,-.6724;1.9339,.9111,-.1572;3.1598,1.8385,-1.7356;-.8926,-1.6928,2.9996; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372160/Gau-98822.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372160/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF22/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/ CONF22 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 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.4397 1.4025 1.3899 1.4467 1.7501 1.8025 1.7119 0.9785 0.9618 1.7269 0.9871 0.995 0.9589 1.8927 1.797 1.6397 1.023 1.0886 1.0176 1.516 1.3472 0.9713 0.9884 1.7134 0.9589 0.9718 1.9116 0.9719 0.9667 1.9041 0.976 0.9765 0.975 0.9613 1.6631 1.8393 0.9591 0.9932 1.8519 1.8386 0.9734 0.9607 0.9753 0.9715 1.5461 1.913 0.9863 0.9587 0.972 0.9639 1.6477 0.959 1.7856 0.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 20 9 9 22 21 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 36 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 43 43 22 23 23 45 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 39 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 107.0636 107.2524 111.5158 109.9434 112.0173 108.9285 135.2998 120.0788 112.0105 113.5635 91.9454 102.1429 115.2909 106.6012 114.6138 106.364 120.7614 117.5487 89.7565 108.2208 107.4003 110.8521 106.6959 103.845 113.927 109.2524 106.4203 111.3993 106.7952 125.2214 95.599 111.3946 111.8936 104.0788 164.8045 107.7763 114.3974 104.8385 104.2261 102.5159 108.8595 106.6181 118.9471 117.9801 109.7183 100.4972 101.4877 109.8605 101.5905 103.6626 104.4869 111.0601 109.4545 164.8769 94.5996 102.941 120.9323 107.4581 121.6945 107.1657 104.5024 102.0554 103.4108 154.9661 120.1666 96.989 105.4682 123.3987 107.2098 100.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 10 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 10 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 49 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 49 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 36 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 36 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 1 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7927 174.3156 178.2298 165.7542 170.7095 172.9389 179.8675 167.3776 170.6446 177.4143 168.0659 167.0559 177.3613 174.2656 169.6606 175.1824 183.5697 177.9284 178.8344 177.5955 179.7427 181.0522 192.3882 179.0268 180.6684 191.6125 172.4757 180.8338 175.23 186.3566 174.1954 175.6351 181.7846 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 20 9 23 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 49 36 36 36 44 48 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 38 38 38 42 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 18 18 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 43 43 22 22 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 38 38 39 39 39 43 43 45 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 19 43 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 42 42 45 45 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 39 39 28 40 41 18 18 22 46 47 22 46 47 37.1262 155.0911 -85.7297 -58.8612 -164.9093 62.3236 -178.8375 75.1144 -57.6528 59.317 -46.7312 -179.4983 -134.982 -5.043 -59.281 62.9872 57.8596 -179.8722 174.2819 -63.4499 -11.1265 86.3535 -139.7916 -134.3086 -36.8287 97.0262 120.7139 -141.8062 -7.9513 -80.9709 145.8553 25.6596 47.1813 -85.9924 153.8118 146.3864 13.2127 -106.9831 -28.1467 -139.0128 -159.4266 89.7074 78.323 -32.5431 -126.8826 117.3071 95.6981 -20.1122 -1.1616 -116.9718 153.2324 39.562 -86.8208 159.5088 38.4595 -75.2109 7.5665 -109.2597 124.6548 7.8286 71.5802 -43.4839 -46.3392 -161.4033 121.2697 7.4419 4.8337 -108.9941 -81.6573 35.9574 30.4456 148.0603 -135.2955 -27.4892 -19.4895 88.3168 150.2985 35.1725 -96.4096 24.3302 -156.7559 67.7883 -35.6967 124.0618 -102.9378 1.6513 -126.9241 6.0763 110.6654 -119.3534 -11.3406 108.841 -8.94 99.0729 -140.7456 -124.7919 130.5756 112.6067 7.9743 8.3591 -96.2734 -114.4364 131.8911 -0.4075 -114.0801 111.1318 -2.5407 -37.0179 81.987 41.6321 -63.4867 172.6087 -67.1288 40.3413 7.9455 139.3363 -90.4163 114.874 -113.7351 16.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2117.7302826524 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= 8.32D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00188 0.00231 0.00277 0.00330 0.00418 0.00447 0.00478 0.00520 0.00575 0.00630 0.00647 0.00761 0.00833 0.00944 0.00981 0.01182 0.01287 0.01294 0.01355 0.01486 0.01587 0.01903 0.02042 0.02197 0.02237 0.02370 0.02545 0.02760 0.02844 0.02909 0.03147 0.03241 0.03318 0.03480 0.03541 0.03608 0.03682 0.03927 0.04065 0.04107 0.04213 0.04238 0.04269 0.04491 0.04619 0.04656 0.04711 0.04823 0.04848 0.05056 0.05132 0.05270 0.05270 0.05447 0.05504 0.05652 0.05800 0.05857 0.05937 0.06063 0.06122 0.06162 0.06335 0.06358 0.06480 0.06640 0.06737 0.06776 0.06974 0.07115 0.07250 0.07427 0.07553 0.07742 0.07759 0.07866 0.07975 0.08237 0.08320 0.08385 0.08503 0.08817 0.09104 0.09286 0.09405 0.09689 0.09807 0.09856 0.10169 0.10522 0.10955 0.11202 0.11470 0.12004 0.12272 0.12444 0.12907 0.13182 0.14689 0.15156 0.17620 0.18712 0.20539 0.20624 0.30526 0.31705 0.33196 0.37439 0.40482 0.41003 0.43771 0.45019 0.45432 0.46406 0.46761 0.47206 0.47722 0.48479 0.49139 0.49197 0.49766 0.50019 0.50732 0.51627 0.51814 0.52231 0.52254 0.52661 0.53633 0.53818 0.54152 0.54779 0.55203 0.55341 0.55671 0.55706 0.55732 0.55848 0.56321 0.57837 -4.62375671e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.74767 2.66197 2.67561 2.72665 3.34662 3.43185 3.27444 1.85000 1.83008 3.30777 1.86578 1.88350 1.81777 3.56175 3.42565 3.12608 1.92636 2.04488 1.92023 2.92355 2.61066 1.84118 1.86812 3.26674 1.81869 1.84440 3.67707 1.84262 1.83839 3.56681 1.85027 1.84862 1.84260 1.82777 3.20821 3.57442 1.81776 1.87700 3.58075 3.49641 1.84042 1.82955 1.84603 1.84521 2.96072 3.50567 1.86925 1.81835 1.83842 1.83282 3.15654 1.81826 3.45257 1.88412 1.87024 1.87000 1.93674 1.91299 1.96717 1.90405 2.21939 2.13155 1.99143 1.95970 1.56910 1.74356 2.03311 1.87016 1.90717 1.84296 2.15059 2.14446 1.51082 1.86413 1.85877 1.91296 1.89064 1.82288 2.03156 1.88692 1.84011 1.87590 1.86554 2.21057 1.73540 1.97668 1.97642 1.82457 2.86933 1.94331 2.00347 1.84773 1.79612 1.84936 1.86518 1.87667 2.16630 2.18602 1.78895 1.75126 1.62323 2.04263 1.86698 1.82306 1.83718 2.03284 1.91983 2.97994 1.58240 1.81091 2.16308 1.94125 2.07762 1.86419 1.81122 1.84675 1.76940 2.65738 2.10283 1.71240 1.75726 2.17467 1.87451 1.77809 2.94938 3.02030 3.04036 3.07921 2.88580 2.93543 2.93304 3.22951 2.94003 2.88233 2.92634 2.85514 2.87933 3.06353 3.02862 2.90478 3.03292 3.24087 3.12173 3.14204 3.11848 3.18275 3.24037 3.37775 3.13898 3.09186 3.39595 3.00079 3.09305 3.05721 3.23577 3.02921 3.02676 3.19941 0.51380 2.56568 -1.64057 -0.73608 -2.58934 1.33162 -2.83376 1.59617 -0.76605 1.32026 -0.53301 -2.89522 -2.43177 -0.06792 -1.07435 1.14969 0.99339 -3.06575 3.02914 -1.03001 -0.15276 1.49430 -2.48189 -2.33092 -0.68386 1.62313 2.18959 -2.44653 -0.13954 -1.42199 2.49155 0.35804 0.81587 -1.55378 2.59589 2.48095 0.11131 -2.02221 -0.57395 -2.55846 -2.82551 1.47317 1.24503 -0.73948 -2.14945 2.09210 1.73981 -0.30183 0.16885 -1.87279 2.72890 0.65467 -1.38206 2.82689 0.83846 -1.23578 0.21263 -1.75176 2.20233 0.23794 1.18335 -0.89513 -0.83063 -2.90911 2.18732 0.12560 0.20929 -1.85242 -1.40422 0.53882 0.59157 2.53461 -2.64763 -0.66405 -0.69733 1.28625 2.64663 0.56296 -1.75226 0.40710 -2.80993 1.05517 -0.75640 2.17757 -1.76396 -0.13296 -2.23881 0.10283 1.73384 -1.89555 0.04256 2.17451 -0.01346 1.92465 -2.22659 -1.94166 2.39310 2.23243 0.28401 0.47866 -1.46976 -2.11314 2.14519 -0.04353 -2.06838 1.74891 -0.27594 -0.89022 1.31292 0.92246 -0.91099 -3.08888 -1.01146 0.84372 0.17327 2.42277 -1.54893 2.02527 -2.00841 0.30307 -0.00001 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00014 0.00036 0.00003 0.00032 0.00079 -0.00003 0.00008 -0.00073 0.00007 -0.00006 -0.00003 -0.00004 0.00013 0.00032 -0.00020 0.00032 -0.00017 0.00090 -0.00062 0.00005 -0.00001 0.00051 0.00002 0.00002 0.00081 0.00002 0.00001 -0.00012 -0.00001 -0.00000 -0.00001 0.00003 0.00008 0.00075 -0.00001 0.00001 -0.00031 -0.00013 0.00006 0.00002 -0.00000 -0.00003 0.00060 -0.00003 -0.00004 0.00001 -0.00002 0.00006 0.00021 0.00002 -0.00029 0.00001 0.00008 0.00003 0.00001 0.00009 -0.00007 -0.00013 0.00028 -0.00025 -0.00007 0.00015 -0.00022 0.00019 0.00014 0.00032 0.00015 -0.00007 -0.00005 0.00000 -0.00045 -0.00015 -0.00012 0.00025 -0.00004 0.00004 0.00041 -0.00029 0.00013 0.00016 -0.00002 -0.00021 -0.00001 0.00012 0.00032 0.00004 -0.00011 0.00017 0.00020 -0.00014 -0.00008 0.00026 -0.00052 0.00012 -0.00038 0.00035 -0.00025 -0.00011 0.00020 -0.00032 -0.00012 -0.00028 -0.00008 -0.00005 0.00041 0.00039 -0.00057 -0.00001 0.00085 0.00049 -0.00072 0.00003 -0.00002 0.00023 0.00023 -0.00026 -0.00001 -0.00003 0.00012 0.00000 0.00004 -0.00012 0.00033 -0.00054 0.00026 0.00001 -0.00017 0.00044 0.00002 -0.00006 0.00026 -0.00005 -0.00004 -0.00002 -0.00020 -0.00004 -0.00020 -0.00052 -0.00045 -0.00011 0.00011 0.00014 -0.00007 0.00002 0.00008 0.00016 0.00028 -0.00007 0.00026 0.00004 0.00040 -0.00019 0.00022 0.00046 -0.00007 -0.00038 0.00055 0.00070 0.00057 -0.00043 0.00008 -0.00022 -0.00050 0.00001 -0.00029 -0.00047 0.00004 -0.00026 0.00017 -0.00015 0.00034 0.00057 -0.00005 0.00018 0.00006 0.00029 -0.00031 -0.00087 -0.00137 0.00011 -0.00046 -0.00095 -0.00002 -0.00059 -0.00108 0.00011 0.00029 0.00023 -0.00002 0.00016 0.00010 -0.00036 -0.00018 -0.00024 0.00007 0.00001 -0.00059 -0.00065 -0.00015 -0.00021 0.00030 0.00009 -0.00006 -0.00028 0.00053 0.00032 0.00007 -0.00021 0.00048 0.00019 0.00001 -0.00028 0.00020 0.00012 0.00011 0.00003 -0.00018 -0.00029 -0.00041 -0.00053 0.00032 0.00027 0.00059 0.00054 -0.00008 0.00013 0.00022 0.00043 0.00062 0.00011 0.00048 -0.00003 0.00001 0.00017 -0.00083 -0.00033 0.00001 0.00004 0.00015 0.00018 -0.00043 -0.00027 0.00002 -0.00060 -0.00043 0.00061 0.00101 0.00176 0.00006 0.00045 0.00120 -0.00097 -0.00058 -0.00054 -0.00014 -0.00045 -0.00006 0.00012 -0.00024 0.00031 -0.00005 0.00008 -0.00029 -0.00546 -0.00532 0.00529 0.00547 0.00558 -0.00000 0.00032 -0.00032 -0.00010 -0.00024 -0.00028 -0.00007 -0.00020 0.00004 -0.00001 0.00001 -0.00021 -0.00023 -0.00025 -0.00012 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00007 -0.00016 -0.00017 0.00004 -0.00004 0.00002 -0.00022 0.00015 -0.00002 -0.00004 0.00019 -0.00002 -0.00000 -0.00027 -0.00001 0.00001 -0.00010 -0.00002 -0.00000 0.00002 -0.00001 -0.00018 -0.00039 0.00001 0.00002 -0.00027 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00024 -0.00001 -0.00002 -0.00000 -0.00003 -0.00014 -0.00002 -0.00023 -0.00001 -0.00006 -0.00005 0.00001 -0.00000 0.00004 0.00005 0.00001 0.00030 0.00004 -0.00011 -0.00001 -0.00003 -0.00016 -0.00019 -0.00014 -0.00002 0.00019 0.00011 0.00006 0.00007 -0.00008 -0.00019 0.00017 0.00004 -0.00018 0.00001 -0.00016 -0.00016 0.00001 0.00018 -0.00004 0.00003 0.00009 -0.00012 0.00006 0.00005 -0.00017 0.00005 -0.00003 0.00000 0.00022 -0.00011 0.00019 0.00010 0.00006 -0.00001 -0.00025 -0.00020 0.00040 0.00013 -0.00003 -0.00000 0.00012 -0.00001 -0.00013 0.00012 -0.00009 -0.00016 0.00023 0.00000 0.00004 -0.00005 -0.00003 0.00004 0.00006 -0.00009 -0.00004 -0.00005 0.00002 0.00012 0.00013 0.00022 -0.00002 -0.00007 0.00016 -0.00093 0.00038 0.00001 -0.00006 -0.00007 0.00015 0.00007 0.00008 -0.00000 0.00011 0.00007 0.00010 0.00010 -0.00021 -0.00003 0.00008 -0.00004 -0.00053 -0.00004 -0.00015 -0.00003 -0.00023 -0.00008 -0.00029 -0.00017 0.00013 -0.00012 0.00014 0.00006 0.00024 0.00018 0.00022 0.00008 -0.00013 0.00018 0.00012 -0.00010 0.00022 0.00006 -0.00015 0.00016 -0.00053 -0.00043 -0.00001 -0.00014 0.00016 0.00003 -0.00000 -0.00013 0.00038 0.00021 0.00041 0.00003 -0.00014 0.00007 0.00007 -0.00010 0.00011 -0.00027 -0.00025 -0.00032 0.00004 0.00006 -0.00001 0.00006 0.00007 0.00001 0.00004 -0.00019 0.00036 0.00013 0.00005 -0.00018 -0.00012 -0.00011 -0.00014 -0.00012 -0.00021 -0.00020 0.00001 0.00001 -0.00020 -0.00020 0.00014 0.00014 -0.00032 -0.00005 -0.00050 -0.00022 0.00010 0.00011 0.00033 0.00034 -0.00030 -0.00038 -0.00030 -0.00038 0.00002 -0.00019 0.00010 -0.00011 -0.00044 -0.00020 -0.00072 -0.00048 0.00049 0.00040 0.00011 0.00016 0.00006 0.00018 0.00008 0.00014 0.00036 0.00012 0.00019 0.00041 0.00017 -0.00048 -0.00065 -0.00066 -0.00024 -0.00041 -0.00042 0.00086 0.00034 0.00078 0.00027 0.00083 0.00032 0.00015 -0.00000 -0.00001 -0.00016 0.00002 -0.00012 -0.00043 -0.00038 0.00070 0.00065 0.00060 -0.00055 -0.00058 0.00009 0.00016 0.00016 0.00013 0.00020 0.00020 -0.00001 -0.00003 -0.00014 0.00015 -0.00020 0.00007 0.00066 0.00001 0.00004 -0.00077 0.00009 -0.00006 -0.00001 -0.00012 -0.00003 0.00015 -0.00016 0.00028 -0.00015 0.00068 -0.00047 0.00002 -0.00005 0.00071 0.00000 0.00002 0.00054 0.00002 0.00002 -0.00022 -0.00003 -0.00001 0.00001 0.00002 -0.00010 0.00036 -0.00001 0.00003 -0.00058 -0.00017 0.00006 0.00001 -0.00001 -0.00003 0.00063 0.00020 -0.00005 -0.00001 -0.00002 0.00003 0.00008 -0.00000 -0.00052 0.00000 0.00003 -0.00002 0.00002 0.00008 -0.00003 -0.00008 0.00028 0.00005 -0.00003 0.00004 -0.00023 0.00016 -0.00002 0.00013 0.00001 -0.00009 0.00014 0.00011 -0.00039 -0.00007 -0.00020 0.00006 0.00013 0.00007 0.00023 -0.00028 -0.00003 -0.00001 -0.00000 -0.00003 -0.00005 0.00016 0.00041 -0.00008 -0.00005 0.00022 0.00003 -0.00009 -0.00011 0.00026 -0.00029 0.00001 -0.00019 0.00046 -0.00019 -0.00012 -0.00006 -0.00052 0.00028 -0.00015 -0.00011 -0.00005 0.00053 0.00037 -0.00070 0.00011 0.00076 0.00032 -0.00049 0.00003 0.00002 0.00019 0.00020 -0.00023 0.00005 -0.00012 0.00008 -0.00005 0.00006 -0.00000 0.00046 -0.00032 0.00023 -0.00006 -0.00001 -0.00049 0.00040 -0.00005 0.00020 -0.00012 0.00011 0.00004 -0.00012 -0.00004 -0.00009 -0.00046 -0.00035 -0.00001 -0.00009 0.00010 0.00001 -0.00002 -0.00045 0.00011 0.00013 -0.00009 0.00004 -0.00004 0.00011 -0.00036 0.00035 0.00034 0.00007 -0.00032 0.00078 0.00088 0.00079 -0.00035 -0.00005 -0.00004 -0.00038 -0.00008 -0.00007 -0.00041 -0.00011 -0.00010 -0.00036 -0.00058 0.00033 0.00043 0.00012 0.00021 0.00006 0.00016 0.00007 -0.00067 -0.00096 0.00014 -0.00059 -0.00088 0.00005 -0.00068 -0.00097 -0.00016 0.00004 -0.00009 0.00002 0.00022 0.00009 -0.00030 -0.00011 -0.00023 0.00010 -0.00018 -0.00024 -0.00052 -0.00010 -0.00039 0.00018 -0.00002 -0.00020 -0.00040 0.00032 0.00013 0.00008 -0.00020 0.00027 -0.00001 0.00015 -0.00013 -0.00012 0.00007 -0.00038 -0.00020 -0.00008 -0.00018 -0.00008 -0.00019 0.00001 -0.00011 0.00029 0.00016 -0.00005 -0.00006 0.00032 0.00032 0.00018 -0.00009 -0.00024 -0.00051 0.00050 0.00057 -0.00072 -0.00017 0.00006 0.00022 0.00023 0.00032 -0.00007 -0.00015 0.00021 -0.00018 -0.00026 0.00014 0.00036 0.00110 -0.00018 0.00004 0.00078 -0.00011 -0.00024 0.00025 0.00012 0.00038 0.00026 0.00027 -0.00025 0.00030 -0.00021 0.00010 -0.00041 -0.00589 -0.00570 0.00599 0.00611 0.00619 -0.00055 -0.00026 -0.00023 0.00006 -0.00007 -0.00016 0.00013 -0.00001 2.74765 2.66194 2.67547 2.72680 3.34642 3.43192 3.27510 1.85001 1.83012 3.30700 1.86587 1.88345 1.81775 3.56163 3.42562 3.12623 1.92619 2.04516 1.92008 2.92423 2.61019 1.84120 1.86807 3.26745 1.81869 1.84442 3.67761 1.84264 1.83841 3.56660 1.85023 1.84861 1.84261 1.82780 3.20811 3.57478 1.81775 1.87703 3.58017 3.49625 1.84048 1.82956 1.84602 1.84518 2.96135 3.50587 1.86920 1.81834 1.83841 1.83285 3.15662 1.81826 3.45205 1.88412 1.87026 1.86998 1.93676 1.91307 1.96715 1.90397 2.21967 2.13160 1.99140 1.95975 1.56887 1.74372 2.03309 1.87029 1.90718 1.84286 2.15073 2.14457 1.51043 1.86406 1.85856 1.91301 1.89077 1.82296 2.03178 1.88664 1.84007 1.87589 1.86553 2.21054 1.73535 1.97684 1.97683 1.82449 2.86928 1.94353 2.00350 1.84765 1.79601 1.84962 1.86489 1.87668 2.16611 2.18647 1.78876 1.75114 1.62318 2.04211 1.86726 1.82291 1.83707 2.03279 1.92036 2.98031 1.58171 1.81102 2.16385 1.94157 2.07713 1.86422 1.81123 1.84694 1.76960 2.65715 2.10288 1.71228 1.75734 2.17462 1.87457 1.77809 2.94984 3.01999 3.04060 3.07915 2.88579 2.93494 2.93344 3.22946 2.94023 2.88222 2.92645 2.85519 2.87921 3.06349 3.02853 2.90432 3.03258 3.24086 3.12164 3.14214 3.11849 3.18273 3.23993 3.37787 3.13911 3.09176 3.39599 3.00074 3.09315 3.05686 3.23612 3.02955 3.02683 3.19909 0.51458 2.56656 -1.63979 -0.73643 -2.58939 1.33158 -2.83414 1.59609 -0.76612 1.31985 -0.53312 -2.89533 -2.43213 -0.06850 -1.07402 1.15012 0.99351 -3.06554 3.02920 -1.02984 -0.15269 1.49363 -2.48285 -2.33078 -0.68446 1.62225 2.18965 -2.44722 -0.14051 -1.42215 2.49159 0.35795 0.81589 -1.55356 2.59598 2.48065 0.11120 -2.02244 -0.57384 -2.55864 -2.82575 1.47264 1.24493 -0.73986 -2.14927 2.09208 1.73961 -0.30223 0.16917 -1.87266 2.72899 0.65446 -1.38178 2.82688 0.83861 -1.23591 0.21251 -1.75170 2.20194 0.23774 1.18327 -0.89531 -0.83071 -2.90930 2.18733 0.12549 0.20958 -1.85226 -1.40427 0.53876 0.59189 2.53492 -2.64745 -0.66414 -0.69757 1.28574 2.64712 0.56353 -1.75298 0.40693 -2.80986 1.05539 -0.75617 2.17789 -1.76404 -0.13311 -2.23860 0.10265 1.73358 -1.89541 0.04292 2.17560 -0.01364 1.92469 -2.22581 -1.94177 2.39287 2.23268 0.28414 0.47904 -1.46951 -2.11287 2.14494 -0.04323 -2.06860 1.74901 -0.27636 -0.89611 1.30721 0.92845 -0.90487 -3.08269 -1.01201 0.84345 0.17304 2.42283 -1.54901 2.02511 -2.00828 0.30306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001577 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.174630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.454 1.4087 1.4159 1.4429 1.771 1.8161 1.7328 0.979 0.9684 1.7504 0.9873 0.9967 0.9619 1.8848 1.8128 1.6542 1.0194 1.0821 1.0161 1.5471 1.3815 0.9743 0.9886 1.7287 0.9624 0.976 1.9458 0.9751 0.9728 1.8875 0.9791 0.9782 0.9751 0.9672 1.6977 1.8915 0.9619 0.9933 1.8949 1.8502 0.9739 0.9682 0.9769 0.9764 1.5667 1.8551 0.9892 0.9622 0.9729 0.9699 1.6704 0.9622 1.827 0.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 20 9 9 22 21 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 36 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 43 43 22 23 23 45 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 39 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 107.1567 107.1431 110.9669 109.6061 112.7108 109.0938 127.1616 122.1287 114.1006 112.2826 89.9025 99.8985 116.4887 107.1522 109.2727 105.5936 123.2197 122.8685 86.5634 106.8066 106.4994 109.6044 108.3257 104.4435 116.3995 108.1127 105.4304 107.4811 106.8873 126.6563 99.4312 113.2556 113.2406 104.5404 164.4005 111.3434 114.7906 105.8673 102.9099 105.9607 106.8671 107.5254 124.1199 125.2495 102.4992 100.3396 93.0045 117.0339 106.9701 104.4537 105.2626 116.4732 109.9983 170.7381 90.6651 103.7573 123.9356 111.2252 119.039 106.8101 103.775 105.8108 101.3793 152.2565 120.483 98.1134 100.6837 124.5994 107.4013 101.8769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 10 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 49 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 36 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 1 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0507 174.2 176.426 165.3441 168.1876 168.0509 185.0375 168.4511 165.1455 167.667 163.5876 164.9735 175.5276 173.5272 166.4315 173.7738 185.6881 178.8619 180.0256 178.6756 182.3584 185.6598 193.531 179.8504 177.1503 194.5738 171.9325 177.2185 175.1655 185.3962 173.5607 173.4208 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 20 9 23 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 49 36 36 36 44 48 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 38 38 38 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 18 18 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 43 43 22 22 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 38 38 39 39 39 43 43 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 19 43 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 42 42 45 45 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 39 39 28 40 41 18 18 22 46 47 22 46 29.4386 147.0024 -93.998 -42.1744 -148.3585 76.2964 -162.3622 91.4537 -43.8914 75.6451 -30.539 -165.8841 -139.3302 -3.8914 -61.5558 65.8726 56.9171 -175.6545 173.5567 -59.015 -8.7525 85.6171 -142.2019 -133.552 -39.1825 92.9985 125.4544 -140.176 -7.995 -81.4739 142.7554 20.514 46.7457 -89.0251 148.7336 142.1482 6.3774 -115.8639 -32.8848 -146.5889 -161.8897 84.4062 71.3352 -42.3688 -123.1543 119.8683 99.6838 -17.2936 9.6744 -107.303 156.3547 37.5097 -79.186 161.969 48.0402 -70.8048 12.1827 -100.3687 126.1841 13.6328 67.801 -51.2872 -47.5917 -166.6799 125.324 7.1964 11.9917 -106.1359 -80.4557 30.8719 33.8946 145.2222 -151.6979 -38.0471 -39.9539 73.6969 151.6406 32.2552 -100.397 23.325 -160.997 60.457 -43.3383 124.7657 -101.0677 -7.618 -128.2746 5.892 99.3417 -108.6069 2.4387 124.5901 -0.7713 110.2743 -127.5743 -111.2489 137.1148 127.909 16.2727 27.4251 -84.2112 -121.074 122.9103 -2.494 -118.5097 100.2052 -15.8104 -51.0057 75.2246 52.8531 -52.1957 -176.9797 -57.9521 48.3414 9.9275 138.8145 -88.7473 116.0393 -115.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0571035849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.533409 6.074670 8.709328 9.563019 8.055884 7.612546 8.053725 6.668933 8.316159 8.519805 7.581503 6.182399 5.296515 6.372126 0.000000 3.721993 3.440280 3.054145 5.021770 4.163505 4.959500 7.135280 5.640422 4.818159 8.073437 7.287611 6.381277 7.922386 5.776475 5.686120 7.850873 7.712081 1.945821 2.635996 2.315433 3.513677 3.211376 2.848559 6.114831 5.330666 5.904547 7.186785 6.966196 6.385313 8.873887 9.744418 8.295256 7.472635 8.018239 6.559826 8.509978 8.701274 7.854883 6.623768 5.689608 6.907514 0.972852 0.000000 3.003647 3.321897 1.931730 4.188460 3.502998 5.143392 7.122924 6.184615 5.487126 7.740501 7.020332 7.029147 7.658770 6.058099 6.091770 7.686233 7.406051 3.059955 3.776168 2.958236 4.406481 3.870201 3.915486 5.964002 5.054457 6.001422 5.939819 5.734494 5.181206 7.900243 8.726971 7.214377 6.894111 7.290203 5.934420 7.722000 7.842526 6.989768 5.591540 4.744030 5.862126 0.969887 1.528548 0.000000 3.533777 3.837197 3.532938 4.864342 2.797916 5.051191 6.734427 4.562586 3.836943 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6.341048 7.265021 5.841334 5.653474 5.921142 4.827484 5.241138 5.646814 4.506303 3.305089 2.339668 3.542950 3.325529 3.618855 3.068674 1.827019 2.502044 0.000000 3.493015 3.750764 3.136615 4.870883 3.142647 5.199686 7.073532 5.124678 4.334030 7.217362 6.326818 5.852085 7.353717 5.947997 5.657695 7.660626 7.620116 3.375101 4.301523 3.438506 3.118322 2.292247 3.062010 4.975260 4.219693 4.925775 6.639098 6.146007 6.045043 8.396338 9.295542 7.802992 7.502386 7.877294 6.605075 7.489834 7.865441 6.726574 5.334802 4.435293 5.384045 1.670371 2.149906 2.090482 0.997033 1.579136 2.254303 0.000000 4.850984 5.243144 6.157728 4.287585 4.289560 4.703245 3.523989 5.290898 5.890999 1.016141 1.630967 5.880376 1.715037 4.665986 4.784911 2.963281 3.104259 7.706079 8.313962 6.874130 6.956363 6.762992 7.259773 2.986541 3.233519 3.734476 4.873629 4.452137 4.958475 3.772412 4.539689 4.150815 3.767625 3.607627 3.875681 1.566743 2.184838 2.110572 3.634482 3.711336 4.255758 8.183260 8.222161 7.701529 6.686029 7.181529 5.075005 7.291967 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:-.5325,-1.1795,-.5378;-1.2208,-.157,-1.3091;-1.175,-2.4043,-.8049;.8017,-1.2302,-1.0089;-.5249,-.8491,.8668;-.7563,1.6593,-1.5898;1.1372,2.8683,-1.4466;-2.1227,3.1468,.7467;-2.8803,2.4991,.7469;2.3294,2.4704,1.1722;1.3932,2.2163,1.4856;-2.471,3.9909,1.0491;2.264,2.6536,.1077;-.5893,2.6132,-1.5806;-1.135,2.9483,-.8463;2.1047,2.8356,-1.2525;2.4357,2.0198,-1.702;-3.9004,-.1492,-1.7523;-4.215,.0985,-2.6275;-2.9251,-.1458,-1.7901;-3.9976,1.2795,.7208;-3.744,.5133,1.2679;-4.1406,.9089,-.1673;-.0208,1.7122,1.8594;-.204,.8369,1.4606;-.7529,2.2948,1.5736;2.8799,-2.9867,-.1209;2.54,-2.7355,.7578;2.1365,-2.7851,-.7059;4.6557,-1.0542,-.6175;5.5518,-1.3366,-.8237;4.108,-1.8718,-.4827;2.8127,.4108,-2.2091;3.5725,-.022,-1.7801;2.0547,-.1442,-1.9751;3.6683,.3133,1.6211;4.1609,-.0739,.8717;3.029,-.3737,1.8909;1.7388,-1.688,2.1138;.8749,-1.4124,1.7186;1.549,-2.0106,3.0002;-3.9152,-2.5523,-.2329;-4.1788,-1.8545,-.8575;-3.0422,-2.8297,-.5515;-3.1173,-1.1615,1.8718;-3.377,-1.4975,2.7352;-1.391,-1.0153,1.2919;-3.514,-1.7659,1.1851;2.9203,1.6616,1.3432; 0.2819771 0.1715551 0.1436629 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= 614 612 613 613 614 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= 8.78D-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= 612 611 611 612 612 MxSgAt= 49 MxSgA2= 49. 1 -1.40015680e+00 -1.07410345e+00 6.34946396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.003427446 -0.000457606 0.002396921 0.001670356 -0.006812184 -0.006918912 0.002350779 0.009330220 -0.003368580 -0.009769054 -0.001869909 0.006167544 0.001970191 -0.002439721 0.002543821 0.001637162 0.006109050 -0.001000804 -0.000237829 -0.000171682 -0.000718666 -0.003471989 0.000194596 0.001995522 0.001220544 -0.000182033 -0.000921150 0.000918298 -0.001229026 0.002324562 -0.001644618 -0.000150907 0.000893998 0.001634180 -0.002965684 -0.000869776 0.001241341 0.000551521 0.001162795 -0.002897517 -0.003018160 0.000849563 0.003607255 -0.000588300 -0.000598156 -0.002080513 -0.002115506 -0.000891710 -0.000704553 -0.000050130 -0.000364694 0.005231559 0.000393435 0.000946053 -0.001535550 -0.000440685 -0.003024333 -0.003808369 -0.000542985 0.003283763 0.000386747 -0.002239040 0.000469119 0.001115542 0.003013139 0.001702293 -0.001631002 0.002405691 -0.003342832 0.001252501 -0.001520933 0.002094385 -0.000435854 0.004011158 -0.001983245 0.000834742 -0.000764567 -0.001706229 -0.001879735 0.000287708 0.001793217 0.002762828 -0.000529596 0.000502637 0.000755742 0.000188175 -0.004334813 0.000648036 -0.003828645 -0.000340811 -0.002606696 0.001282746 0.001923565 0.000003188 0.001979140 -0.000014263 -0.002187037 -0.003493137 0.000243357 0.000204696 0.002397690 0.002190889 0.003461589 0.003177085 -0.002456950 -0.000022685 -0.001429283 0.001557776 -0.002221336 0.001531703 -0.000466478 0.001972296 0.002895812 -0.000642011 -0.004648243 -0.000979612 0.002919610 0.001656915 -0.000760536 -0.004134162 0.002889090 0.001145113 0.001331822 0.002054881 -0.000235764 0.000397920 -0.000915657 -0.001339489 -0.002646466 -0.004495101 0.001483148 0.002147344 -0.001129159 -0.003521137 0.000289496 0.002909483 0.000936508 0.001256054 -0.000789822 0.000203439 -0.000454814 0.000905054 0.001976055 -0.000940515 0.000389874 -0.001816874 -0.001243659 0.009769054 0.002506771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88277509065 -1471.88277921382 -0.000004123171 -1471.88277920794 0.000000005881 -1471.88277926740 -0.000000059461 -1471.88277926850 -0.000000001097 -1471.88277926855 -0.000000000050 -1471.88277926866 -0.000000000113 -1471.88277927 7 1.467283089523e+03 -7.711171524763e+03 2.659891918162e+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) PT58827.200S Fri Jul 19 00:49:18 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 0.867750 -0.472787 -0.391987 -0.384965 -0.829321 0.263414 0.392868 -0.793188 0.434556 -0.685698 0.450783 0.299629 0.485684 -0.592654 0.360789 -0.742403 0.427661 -0.660688 0.306302 0.296941 -0.625257 0.340406 0.325449 -0.696319 0.342177 0.394628 -0.567456 0.349678 0.266608 -0.765832 0.301220 0.403492 -0.589938 0.367522 0.253178 -0.648387 0.361505 0.342859 -0.703772 0.345181 0.290679 -0.564172 0.338194 0.279396 -0.774308 0.301824 0.451541 0.388203 0.459014 -0.00000 -24.66541 -24.66135 -24.65329 -19.16703 -19.16463 -19.15844 -19.15785 -19.14871 -19.14766 -19.14010 -19.13532 -19.13473 -19.13308 -19.13205 -19.13177 -19.12507 -19.12228 -19.12148 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1.05169 1.05979 1.06798 1.07121 1.07352 1.07724 1.08039 1.08647 1.08851 1.09391 1.09590 1.10621 1.10719 1.11254 1.11525 1.12063 1.12531 1.12967 1.14187 1.15832 1.16757 1.18136 1.18810 1.21412 1.24043 1.24209 1.24931 1.26113 1.26740 1.27312 1.28115 1.28577 1.29537 1.29949 1.30687 1.30793 1.31717 1.32486 1.32682 1.33805 1.33934 1.34591 1.35525 1.36209 1.36786 1.37633 1.37868 1.38441 1.39456 1.39738 1.40624 1.41262 1.41751 1.41960 1.42973 1.43315 1.43778 1.44658 1.45362 1.46562 1.47130 1.47995 1.48549 1.48656 1.49183 1.50325 1.51152 1.52066 1.52603 1.53501 1.54060 1.54383 1.55036 1.56168 1.57171 1.57423 1.57943 1.58918 1.60360 1.61305 1.61684 1.62676 1.63080 1.64097 1.65662 1.66167 1.66632 1.67572 1.68164 1.69252 1.70004 1.71385 1.72609 1.73389 1.73971 1.74464 1.74802 1.75708 1.76410 1.77796 1.78320 1.78977 1.80065 1.81223 1.82097 1.82768 1.84662 1.84823 1.87563 1.89829 1.99078 2.01157 2.02011 2.02644 2.02914 2.03643 2.09074 2.10516 2.13889 2.15133 2.15403 2.16888 2.17926 2.18994 2.19643 2.21056 2.21693 2.23862 2.25174 2.25685 2.27144 2.30047 2.30570 2.32150 2.33148 2.33552 2.34112 2.35159 2.36753 2.37219 2.38062 2.39632 2.40530 2.40792 2.44872 2.46068 2.48710 2.49797 2.51493 2.52607 2.53761 2.54111 2.59439 2.60844 2.61998 2.62442 2.64636 2.66081 2.67758 2.69001 2.69876 2.70737 2.72519 2.73456 2.73927 2.75769 2.77252 2.78572 2.79316 2.81050 2.81862 2.83682 2.84745 2.86946 2.88596 2.90044 2.94961 3.04591 3.05124 3.05431 3.07065 3.07483 3.07780 3.10547 3.10895 3.11393 3.11540 3.11700 3.12240 3.12555 3.12923 3.13380 3.13698 3.14062 3.14386 3.15163 3.15949 3.16671 3.16810 3.17084 3.17925 3.18257 3.18493 3.20587 3.23131 3.24691 3.28670 3.29208 3.29425 3.30088 3.30293 3.30404 3.32027 3.33032 3.33230 3.33908 3.34821 3.35493 3.36000 3.36724 3.37253 3.52929 3.56095 3.64311 3.65430 3.67821 3.69376 3.69706 3.70666 3.71969 3.72252 3.73878 3.73956 3.74609 3.75085 3.77067 3.79162 3.80720 3.80942 3.81364 3.83202 3.84227 3.86799 3.87411 3.87872 3.88870 3.89189 3.89243 3.90561 3.90631 3.91231 3.91891 3.92450 3.93111 3.93592 3.94448 3.95081 3.95341 3.95757 3.96254 3.98407 4.08721 4.20759 4.22485 4.36495 4.65588 4.68817 4.97126 4.98388 4.99687 5.00056 5.00259 5.00839 5.01376 5.01592 5.01811 5.02251 5.04699 5.05785 5.07585 5.15864 5.19465 5.34819 5.36783 5.37120 5.38210 5.39822 5.41058 5.42389 5.42859 5.43689 5.46057 5.47285 5.47710 5.48459 5.49341 5.61417 5.62534 5.63976 5.64719 5.65067 5.65469 5.66172 5.66497 5.67805 5.69735 5.70134 5.71883 5.74475 5.75768 5.78327 5.84558 6.35589 6.40431 6.41304 6.44360 6.48181 6.51459 6.63656 6.69183 6.73154 14.58564 49.87658 49.88754 49.89551 49.90140 49.90609 49.91028 49.91231 49.91700 49.93135 49.93342 49.94201 49.94513 49.95030 49.96215 49.97973 66.83877 66.84628 66.85753 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 1.005790 -0.498512 -0.391225 -0.470017 -0.874477 0.269699 0.397477 -0.790560 0.421227 -0.647632 0.439180 0.303454 0.471881 -0.610037 0.362502 -0.724237 0.409509 -0.663023 0.312627 0.290268 -0.632920 0.335668 0.343245 -0.696915 0.346654 0.399120 -0.530826 0.321941 0.262659 -0.768113 0.314294 0.385311 -0.620544 0.359827 0.281600 -0.664148 0.372739 0.352493 -0.714372 0.378523 0.298177 -0.539697 0.319393 0.276154 -0.758458 0.303697 0.438288 0.372734 0.449580 -0.00000 -9.88164380e-01 -6.17863760e-01 1.01367660e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5117 -1.5705 2.5765 3.9260 -111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612 7.9564 -11.9499 3.9936 -14.7998 2.0464 -3.5612 78.4046 45.0146 29.7447 -37.6736 -23.3330 -51.1184 -71.2502 -56.9710 45.4235 9.0657 -4817.5446 -2756.4222 -1330.5561 -296.9483 -34.9793 -216.9891 95.3795 80.9628 -89.2816 -1454.0523 -990.7290 -675.6734 -26.3941 -50.4373 -30.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8827793 1.997E-9 3.377E-5 2.5007468,-9.5833381,7.0825913,-5.5159464,-1.3190521,9.2451533 C01 [X(B1F3H30O15)] 1.4279373 0.5875596 -0.0391613 -0.000007629 0.000043883 0.000012476 -0.000004805 0.000029652 -0.000023692 -0.000002538 -0.000018042 0.000009521 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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:-.0231,1.2332,-.7354;-.1682,.2657,-1.811;.2311,2.4834,-1.3326;-1.2587,1.2786,-.0455;1.0156,.8329,.1826;-.7282,-1.5439,-1.7385;-1.9037,-2.7991,-.2858;1.8918,-3.1166,-1.29;2.409,-2.4535,-1.8251;-.724,-2.5585,2.3577;.1368,-2.3003,1.8766;2.3294,-3.9671,-1.3925;-1.4818,-2.6868,1.5959;-.8541,-2.5004,-1.6543;.0494,-2.86,-1.594;-2.3987,-2.7971,.5685;-2.9357,-1.9671,.5594;1.2754,.3379,-4.1105;.8229,.1411,-4.9368;.6008,.3154,-3.4055;3.158,-1.2103,-2.6187;3.4174,-.4781,-2.0294;2.5966,-.7927,-3.2946;1.3653,-1.7851,1.0899;1.2085,-.8872,.7323;1.6229,-2.3367,.3242;-1.9302,2.9433,2.1841;-1.053,2.6558,2.4981;-1.8802,2.7873,1.2308;-3.5234,1.0001,3.0899;-4.265,1.2731,3.6384;-3.0407,1.8216,2.8092;-3.5278,-.3432,.5857;-3.7,.051,1.4594;-2.8374,.2155,.2003;-1.2251,-.456,3.7633;-2.1035,-.0425,3.6557;-.5836,.2303,3.4969;.4686,1.5593,2.7431;.7388,1.3225,1.8215;1.2655,1.8412,3.203;2.4784,2.6617,-2.9986;2.1693,2.0019,-3.6433;1.6678,2.9358,-2.542;3.493,1.1505,-1.0784;4.3193,1.4484,-.6854;1.9116,.9962,-.1765;3.2558,1.7969,-1.7995;-.9688,-1.7723,2.9531; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF22 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:-.0231,1.2332,-.7354;-.1682,.2657,-1.811;.2311,2.4834,-1.3326;-1.2587,1.2786,-.0455;1.0156,.8329,.1826;-.7282,-1.5439,-1.7385;-1.9037,-2.7991,-.2858;1.8918,-3.1166,-1.29;2.409,-2.4535,-1.8251;-.724,-2.5585,2.3577;.1368,-2.3003,1.8766;2.3294,-3.9671,-1.3925;-1.4818,-2.6868,1.5959;-.8541,-2.5004,-1.6543;.0494,-2.86,-1.594;-2.3987,-2.7971,.5685;-2.9357,-1.9671,.5594;1.2754,.3379,-4.1105;.8229,.1411,-4.9368;.6008,.3154,-3.4055;3.158,-1.2103,-2.6187;3.4174,-.4781,-2.0294;2.5966,-.7927,-3.2946;1.3653,-1.7851,1.0899;1.2085,-.8872,.7323;1.6229,-2.3367,.3242;-1.9302,2.9433,2.1841;-1.053,2.6558,2.4981;-1.8802,2.7873,1.2308;-3.5234,1.0001,3.0899;-4.265,1.2731,3.6384;-3.0407,1.8216,2.8092;-3.5278,-.3432,.5857;-3.7,.051,1.4594;-2.8374,.2155,.2003;-1.2251,-.456,3.7633;-2.1035,-.0425,3.6557;-.5836,.2303,3.4969;.4686,1.5593,2.7431;.7388,1.3225,1.8215;1.2655,1.8412,3.203;2.4784,2.6617,-2.9986;2.1693,2.0019,-3.6433;1.6678,2.9358,-2.542;3.493,1.1505,-1.0784;4.3193,1.4484,-.6854;1.9116,.9962,-.1765;3.2558,1.7969,-1.7995;-.9688,-1.7723,2.9531; Optimization 15-agua-BF3/ CONF22 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/CONF22/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 1 1 1 1 2 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 16 17 18 18 18 21 21 22 24 24 27 27 27 28 30 30 30 30 33 33 36 36 36 38 39 39 42 42 42 45 45 45 2 3 4 5 20 25 40 47 14 14 16 9 12 15 26 21 11 13 49 24 16 15 17 33 19 20 43 22 23 45 25 26 28 29 32 39 31 32 34 37 34 35 37 38 49 39 40 41 43 44 48 46 47 48 1.454 1.4087 1.4159 1.4429 1.771 1.8161 1.7328 0.979 0.9684 1.7504 0.9873 0.9967 0.9619 1.8848 1.8128 1.6542 1.0194 1.0821 1.0161 1.5471 1.3815 0.9743 0.9886 1.7287 0.9624 0.976 1.9458 0.9751 0.9728 1.8875 0.9791 0.9782 0.9751 0.9672 1.6977 1.8915 0.9619 0.9933 1.8949 1.8502 0.9739 0.9682 0.9769 0.9764 1.5667 1.8551 0.9892 0.9622 0.9729 0.9699 1.6704 0.9622 1.827 0.997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 25 25 40 9 9 9 12 12 15 11 11 13 6 6 7 7 7 13 19 19 20 9 9 22 21 11 11 25 28 28 29 31 31 31 32 32 34 17 17 34 37 37 38 36 28 28 28 38 38 40 43 43 44 18 22 22 22 46 46 47 1 1 1 1 1 1 2 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 22 24 24 24 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 43 45 45 45 45 45 45 3 4 5 4 5 5 20 25 40 47 40 47 47 12 15 26 15 26 26 13 49 49 7 15 15 13 17 17 20 43 43 22 23 23 45 25 26 26 29 32 32 32 34 37 34 37 37 34 35 35 38 49 49 39 38 40 41 40 41 41 44 48 48 42 46 47 48 47 48 48 107.1567 107.1431 110.9669 109.6061 112.7108 109.0938 127.1616 122.1287 114.1006 112.2826 89.9025 99.8985 116.4887 107.1522 109.2727 105.5936 123.2197 122.8685 86.5634 106.8066 106.4994 109.6044 108.3257 104.4435 116.3995 108.1127 105.4304 107.4811 106.8873 126.6563 99.4312 113.2556 113.2406 104.5404 164.4005 111.3434 114.7906 105.8673 102.9099 105.9607 106.8671 107.5254 124.1199 125.2495 102.4992 100.3396 93.0045 117.0339 106.9701 104.4537 105.2626 116.4732 109.9983 170.7381 90.6651 103.7573 123.9356 111.2252 119.039 106.8101 103.775 105.8108 101.3793 152.2565 120.483 98.1134 100.6837 124.5994 107.4013 101.8769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 10 14 8 10 10 8 16 2 5 8 27 27 30 30 5 5 42 10 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 49 7 9 11 13 15 17 20 25 26 28 32 34 37 40 47 48 49 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 36 16 21 24 16 14 33 18 24 24 39 30 33 36 39 45 45 36 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 1 4 1 4 1 1 1 9 6 1 1 2 1 1 10 8 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0507 174.2 176.426 165.3441 168.1876 168.0509 185.0375 168.4511 165.1455 167.667 163.5876 164.9735 175.5276 173.5272 166.4315 173.7738 185.6881 178.8619 180.0256 178.6756 182.3584 185.6598 193.531 179.8504 177.1503 194.5738 171.9325 177.2185 175.1655 185.3962 173.5607 173.4208 183.3125 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 40 40 47 47 1 1 1 25 25 25 47 47 47 1 1 1 25 25 25 40 40 40 9 9 12 12 26 26 12 12 15 15 26 26 9 9 12 12 15 15 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 7 7 13 13 19 20 9 23 21 21 21 28 28 28 29 29 29 29 29 29 32 32 32 31 31 32 32 37 37 31 31 32 32 34 34 37 49 36 36 36 44 48 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 18 18 21 21 22 22 22 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 36 36 38 38 38 42 42 42 42 42 42 42 42 2 2 2 5 5 5 5 5 5 5 5 5 18 18 24 24 24 24 24 24 39 39 39 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 14 14 14 14 14 14 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 16 24 24 24 24 36 36 36 36 16 16 16 16 33 33 33 33 43 43 22 22 45 45 45 30 30 30 30 30 30 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 38 38 39 39 39 43 43 45 45 45 45 45 45 20 20 20 25 40 47 25 40 47 25 40 47 19 43 11 26 11 26 11 26 28 38 41 28 38 41 28 38 41 22 46 48 22 46 48 22 46 48 6 7 6 7 6 7 22 23 22 23 22 23 11 25 11 25 11 25 7 17 7 17 25 26 25 26 37 38 37 38 13 17 13 17 34 35 34 35 42 42 45 45 46 47 48 31 34 37 31 34 37 38 40 41 38 40 41 17 35 17 35 17 35 38 49 38 49 38 49 39 39 28 40 41 18 18 22 46 47 22 46 47 29.4386 147.0024 -93.998 -42.1744 -148.3585 76.2964 -162.3622 91.4537 -43.8914 75.6451 -30.539 -165.8841 -139.3302 -3.8914 -61.5558 65.8726 56.9171 -175.6545 173.5567 -59.015 -8.7525 85.6171 -142.2019 -133.552 -39.1825 92.9985 125.4544 -140.176 -7.995 -81.4739 142.7554 20.514 46.7457 -89.0251 148.7336 142.1482 6.3774 -115.8639 -32.8848 -146.5889 -161.8897 84.4062 71.3352 -42.3688 -123.1543 119.8683 99.6838 -17.2936 9.6744 -107.303 156.3547 37.5097 -79.186 161.969 48.0402 -70.8048 12.1827 -100.3687 126.1841 13.6328 67.801 -51.2872 -47.5917 -166.6799 125.324 7.1964 11.9917 -106.1359 -80.4557 30.8719 33.8946 145.2222 -151.6979 -38.0471 -39.9539 73.6969 151.6406 32.2552 -100.397 23.325 -160.997 60.457 -43.3383 124.7657 -101.0677 -7.618 -128.2746 5.892 99.3417 -108.6069 2.4387 124.5901 -0.7713 110.2743 -127.5743 -111.2489 137.1148 127.909 16.2727 27.4251 -84.2112 -121.074 122.9103 -2.494 -118.5097 100.2052 -15.8104 -51.0057 75.2246 52.8531 -52.1957 -176.9797 -57.9521 48.3414 9.9275 138.8145 -88.7473 116.0393 -115.0737 17.3645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00033 0.00095 0.00117 0.00127 0.00139 0.00189 0.00211 0.00233 0.00246 0.00260 0.00287 0.00311 0.00349 0.00368 0.00379 0.00409 0.00415 0.00472 0.00473 0.00489 0.00545 0.00583 0.00597 0.00618 0.00651 0.00669 0.00686 0.00695 0.00752 0.00778 0.00840 0.00861 0.00899 0.00920 0.00954 0.00971 0.01034 0.01052 0.01099 0.01139 0.01186 0.01205 0.01229 0.01302 0.01325 0.01378 0.01406 0.01451 0.01476 0.01530 0.01562 0.01606 0.01618 0.01653 0.01676 0.01736 0.01771 0.01833 0.01905 0.01942 0.01966 0.02018 0.02083 0.02142 0.02204 0.02279 0.02331 0.02401 0.02441 0.02557 0.02638 0.02720 0.02896 0.03001 0.03037 0.03332 0.03469 0.03678 0.03976 0.04218 0.04263 0.04643 0.04758 0.04881 0.04949 0.05049 0.05483 0.05588 0.05682 0.05931 0.06104 0.06168 0.06358 0.06855 0.07183 0.07682 0.07933 0.08326 0.08907 0.09431 0.11449 0.14659 0.15723 0.16767 0.21959 0.22594 0.25449 0.25800 0.28886 0.32383 0.35053 0.38412 0.39532 0.39966 0.41527 0.42132 0.42724 0.43176 0.44630 0.45240 0.45434 0.45777 0.46487 0.47904 0.48478 0.48817 0.48862 0.48932 0.49367 0.49604 0.50364 0.50674 0.51146 0.51707 0.52068 0.53954 0.53967 0.54050 0.54058 0.54060 Angle between quadratic step and forces= 78.81 degrees. 1 2 3 0.00205734 0.00005529 0.00000006 0.00005075 0.00001799 0.00001799 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 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 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 2.74767 2.66197 2.67561 2.72665 3.34662 3.43185 3.27444 1.85000 1.83008 3.30777 1.86578 1.88350 1.81777 3.56175 3.42565 3.12608 1.92636 2.04488 1.92023 2.92355 2.61066 1.84118 1.86812 3.26674 1.81869 1.84440 3.67707 1.84262 1.83839 3.56681 1.85027 1.84862 1.84260 1.82777 3.20821 3.57442 1.81776 1.87700 3.58075 3.49641 1.84042 1.82955 1.84603 1.84521 2.96072 3.50567 1.86925 1.81835 1.83842 1.83282 3.15654 1.81826 3.45257 1.88412 1.87024 1.87000 1.93674 1.91299 1.96717 1.90405 2.21939 2.13155 1.99143 1.95970 1.56910 1.74356 2.03311 1.87016 1.90717 1.84296 2.15059 2.14446 1.51082 1.86413 1.85877 1.91296 1.89064 1.82288 2.03156 1.88692 1.84011 1.87590 1.86554 2.21057 1.73540 1.97668 1.97642 1.82457 2.86933 1.94331 2.00347 1.84773 1.79612 1.84936 1.86518 1.87667 2.16630 2.18602 1.78895 1.75126 1.62323 2.04263 1.86698 1.82306 1.83718 2.03284 1.91983 2.97994 1.58240 1.81091 2.16308 1.94125 2.07762 1.86419 1.81122 1.84675 1.76940 2.65738 2.10283 1.71240 1.75726 2.17467 1.87451 1.77809 2.94938 3.02030 3.04036 3.07921 2.88580 2.93543 2.93304 3.22951 2.94003 2.88233 2.92634 2.85514 2.87933 3.06353 3.02862 2.90478 3.03292 3.24087 3.12173 3.14204 3.11848 3.18275 3.24037 3.37775 3.13898 3.09186 3.39595 3.00079 3.09305 3.05721 3.23577 3.02921 3.02676 3.19941 0.51380 2.56568 -1.64057 -0.73608 -2.58934 1.33162 -2.83376 1.59617 -0.76605 1.32026 -0.53301 -2.89522 -2.43177 -0.06792 -1.07435 1.14969 0.99339 -3.06575 3.02914 -1.03001 -0.15276 1.49430 -2.48189 -2.33092 -0.68386 1.62313 2.18959 -2.44653 -0.13954 -1.42199 2.49155 0.35804 0.81587 -1.55378 2.59589 2.48095 0.11131 -2.02221 -0.57395 -2.55846 -2.82551 1.47317 1.24503 -0.73948 -2.14945 2.09210 1.73981 -0.30183 0.16885 -1.87279 2.72890 0.65467 -1.38206 2.82689 0.83846 -1.23578 0.21263 -1.75176 2.20233 0.23794 1.18335 -0.89513 -0.83063 -2.90911 2.18732 0.12560 0.20929 -1.85242 -1.40422 0.53882 0.59157 2.53461 -2.64763 -0.66405 -0.69733 1.28625 2.64663 0.56296 -1.75226 0.40710 -2.80993 1.05517 -0.75640 2.17757 -1.76396 -0.13296 -2.23881 0.10283 1.73384 -1.89555 0.04256 2.17451 -0.01346 1.92465 -2.22659 -1.94166 2.39310 2.23243 0.28401 0.47866 -1.46976 -2.11314 2.14519 -0.04353 -2.06838 1.74891 -0.27594 -0.89022 1.31292 0.92246 -0.91099 -3.08888 -1.01146 0.84372 0.17327 2.42277 -1.54893 2.02527 -2.00841 0.30307 -0.00001 -0.00002 -0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 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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:-.5325,-1.1795,-.5378;-1.2208,-.157,-1.3091;-1.175,-2.4043,-.8049;.8017,-1.2302,-1.0089;-.5249,-.8491,.8668;-.7563,1.6593,-1.5898;1.1372,2.8683,-1.4466;-2.1227,3.1468,.7467;-2.8803,2.4991,.7469;2.3294,2.4704,1.1722;1.3932,2.2163,1.4856;-2.471,3.9909,1.0491;2.264,2.6536,.1077;-.5893,2.6132,-1.5806;-1.135,2.9483,-.8463;2.1047,2.8356,-1.2525;2.4357,2.0198,-1.702;-3.9004,-.1492,-1.7523;-4.215,.0985,-2.6275;-2.9251,-.1458,-1.7901;-3.9976,1.2795,.7208;-3.744,.5133,1.2679;-4.1406,.9089,-.1673;-.0208,1.7122,1.8594;-.204,.8369,1.4606;-.7529,2.2948,1.5736;2.8799,-2.9867,-.1209;2.54,-2.7355,.7578;2.1365,-2.7851,-.7059;4.6557,-1.0542,-.6175;5.5518,-1.3366,-.8237;4.108,-1.8718,-.4827;2.8127,.4108,-2.2091;3.5725,-.022,-1.7801;2.0547,-.1442,-1.9751;3.6683,.3133,1.6211;4.1609,-.0739,.8717;3.029,-.3737,1.8909;1.7388,-1.688,2.1138;.8749,-1.4124,1.7186;1.549,-2.0106,3.0002;-3.9152,-2.5523,-.2329;-4.1788,-1.8545,-.8575;-3.0422,-2.8297,-.5515;-3.1173,-1.1615,1.8718;-3.377,-1.4975,2.7352;-1.391,-1.0153,1.2919;-3.514,-1.7659,1.1851;2.9203,1.6616,1.3432; 0.2819771 0.1715551 0.1436629 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= 8.78D-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= 612 611 611 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88277926858 -1471.88277927 1 1.467283079781e+03 -7.711171524698e+03 2.659891927841e+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= 770000000 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 73.18% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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 1.21D+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= 3.75D+00 1.56D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.86D-02 1.38D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.65D-04 1.08D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.82D-07 2.83D-05. 96 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.46D-10 7.68D-07. 6 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.86D-13 2.27D-08. 2 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.58D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.553 -1.549 145.506 -0.837 -1.309 138.106 178.451 -1.463 172.491 -1.100 -1.505 171.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30955.300S Fri Jul 19 01:22:02 2024 -24.66541 -24.66135 -24.65329 -19.16703 -19.16463 -19.15844 -19.15785 -19.14871 -19.14766 -19.14010 -19.13532 -19.13473 -19.13308 -19.13205 -19.13177 -19.12507 -19.12228 -19.12148 -6.87211 -1.21470 -1.17407 -1.16868 -1.07284 -1.05743 -1.05088 -1.04879 -1.04116 -1.04052 -1.02776 -1.02603 -1.02446 -1.02296 -1.01771 -1.01481 -1.01228 -1.01092 -1.00220 -0.60067 -0.58113 -0.57616 -0.57453 -0.57157 -0.56951 -0.56443 -0.56283 -0.55340 -0.54840 -0.54719 -0.54508 -0.54393 -0.54245 -0.53785 -0.53703 -0.52905 -0.51576 -0.51160 -0.46565 -0.45700 -0.45505 -0.44813 -0.44199 -0.43929 -0.43665 -0.42876 -0.42332 -0.42000 -0.41682 -0.41190 -0.40747 -0.40391 -0.40164 -0.39251 -0.39045 -0.38541 -0.38064 -0.37693 -0.37225 -0.36029 -0.35477 -0.35383 -0.34497 -0.34415 -0.33807 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3.16810 3.17084 3.17925 3.18257 3.18493 3.20587 3.23131 3.24691 3.28670 3.29208 3.29425 3.30088 3.30293 3.30404 3.32027 3.33032 3.33230 3.33908 3.34821 3.35493 3.36000 3.36724 3.37253 3.52929 3.56095 3.64311 3.65430 3.67821 3.69376 3.69706 3.70666 3.71969 3.72252 3.73878 3.73956 3.74609 3.75085 3.77067 3.79162 3.80720 3.80942 3.81364 3.83202 3.84227 3.86799 3.87411 3.87872 3.88870 3.89189 3.89243 3.90561 3.90631 3.91231 3.91891 3.92450 3.93111 3.93592 3.94448 3.95081 3.95341 3.95757 3.96254 3.98407 4.08721 4.20759 4.22485 4.36495 4.65588 4.68817 4.97126 4.98388 4.99687 5.00056 5.00259 5.00839 5.01376 5.01592 5.01811 5.02251 5.04699 5.05785 5.07585 5.15864 5.19465 5.34819 5.36783 5.37120 5.38210 5.39822 5.41058 5.42389 5.42859 5.43689 5.46057 5.47285 5.47710 5.48459 5.49341 5.61417 5.62534 5.63976 5.64719 5.65067 5.65469 5.66172 5.66497 5.67805 5.69735 5.70134 5.71883 5.74475 5.75768 5.78327 5.84558 6.35589 6.40431 6.41304 6.44360 6.48181 6.51459 6.63656 6.69183 6.73153 14.58564 49.87658 49.88754 49.89551 49.90140 49.90609 49.91028 49.91231 49.91700 49.93135 49.93342 49.94201 49.94513 49.95030 49.96215 49.97973 66.83877 66.84628 66.85753 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 1.005790 -0.498512 -0.391225 -0.470017 -0.874477 0.269699 0.397477 -0.790560 0.421227 -0.647632 0.439180 0.303454 0.471881 -0.610037 0.362502 -0.724237 0.409509 -0.663023 0.312627 0.290268 -0.632920 0.335668 0.343245 -0.696915 0.346654 0.399120 -0.530826 0.321941 0.262659 -0.768113 0.314294 0.385311 -0.620544 0.359827 0.281600 -0.664148 0.372739 0.352493 -0.714372 0.378523 0.298177 -0.539697 0.319393 0.276154 -0.758458 0.303697 0.438288 0.372734 0.449580 -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 1.005790 -0.498512 -0.391225 -0.470017 -0.436189 -0.065878 0.713009 0.022164 0.082749 -0.060128 0.045994 0.048859 0.053774 -0.068508 0.020884 0.061084 -0.037672 0.055850 -0.082027 0.00000 -9.88164168e-01 -6.17863207e-01 1.01367683e+00 1.58553029e+02 -1.54933265e+00 1.45505797e+02 -8.36637501e-01 -1.30899008e+00 1.38105617e+02 -5.7987 -3.5433 -2.5054 -0.0006 -0.0005 -0.0004 29.2746 36.0102 42.7654 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 29.2571 36.0078 42.7648 49.1813 54.8863 56.6653 62.9670 64.7727 70.8643 75.9439 77.6899 79.5629 90.5804 92.0387 97.5364 102.7575 114.2861 120.2324 128.2979 136.8905 156.9264 161.7552 167.0144 175.5045 176.1706 183.7476 185.3678 187.1479 196.2613 202.0537 210.0375 217.5695 235.5964 244.8876 253.1034 276.6506 279.6008 288.3771 292.7545 309.5638 320.6648 323.3880 327.3670 344.7295 346.9517 355.2602 363.3644 371.9721 380.4908 385.4042 429.0352 430.1628 441.3660 462.3266 482.2177 495.7335 502.5921 504.2900 526.2478 529.1583 530.8385 536.1087 547.1423 554.0266 595.5887 614.6683 629.9445 649.5632 650.8662 660.6024 671.6016 686.7427 691.3087 723.5169 738.2622 746.5856 767.3381 774.5515 785.6036 789.2311 798.8663 836.0569 858.8405 877.5711 890.7329 939.5275 973.5428 1005.5494 1016.8533 1030.4428 1040.5096 1059.9201 1080.6982 1085.6250 1318.0756 1403.1382 1628.1599 1638.0549 1647.2713 1654.5728 1666.8618 1691.1901 1698.5778 1699.7712 1702.8438 1713.1714 1722.0046 1724.7215 1728.8032 1796.1072 1826.2415 1903.6050 2771.0664 2938.1609 3186.3440 3197.8094 3260.2747 3337.1751 3367.5064 3395.3667 3509.5408 3546.3252 3571.7447 3577.0931 3601.1391 3607.2491 3625.7608 3643.0540 3645.0017 3655.1103 3663.5797 3695.8496 3757.7071 3768.4199 3778.2720 3803.4392 3875.0842 3875.8534 3878.6892 3879.1069 3879.3511 6.2496 8.6424 5.9290 6.0386 7.5579 7.5367 6.8981 6.0708 7.1386 7.2370 6.6736 6.7186 6.4725 6.3853 6.6361 7.0358 6.8805 6.0705 6.0640 6.2670 5.9952 6.3379 6.3610 5.5222 5.6494 6.1004 5.7547 4.9457 5.3509 6.0812 5.7215 5.9108 5.8380 4.9824 4.9418 1.2606 4.9525 5.4022 2.3629 1.6129 1.2293 3.8735 1.1920 4.3131 3.3597 1.4175 3.1628 1.2534 1.1921 4.7211 1.4322 1.8537 1.2395 1.1367 1.3299 1.2976 1.9825 2.5040 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF22/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/ CONF22 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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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:-.5325,-1.1795,-.5378;-1.2208,-.157,-1.3091;-1.175,-2.4043,-.8049;.8017,-1.2302,-1.0089;-.5249,-.8491,.8668;-.7563,1.6593,-1.5898;1.1372,2.8683,-1.4466;-2.1227,3.1468,.7467;-2.8803,2.4991,.7469;2.3294,2.4704,1.1722;1.3932,2.2163,1.4856;-2.471,3.9909,1.0491;2.264,2.6536,.1077;-.5893,2.6132,-1.5806;-1.135,2.9483,-.8463;2.1047,2.8356,-1.2525;2.4357,2.0198,-1.702;-3.9004,-.1492,-1.7523;-4.215,.0985,-2.6275;-2.9251,-.1458,-1.7901;-3.9976,1.2795,.7208;-3.744,.5133,1.2679;-4.1406,.9089,-.1673;-.0208,1.7122,1.8594;-.204,.8369,1.4606;-.7529,2.2948,1.5736;2.8799,-2.9867,-.1209;2.54,-2.7355,.7578;2.1365,-2.7851,-.7059;4.6557,-1.0542,-.6175;5.5518,-1.3366,-.8237;4.108,-1.8718,-.4827;2.8127,.4108,-2.2091;3.5725,-.022,-1.7801;2.0547,-.1442,-1.9751;3.6683,.3133,1.6211;4.1609,-.0739,.8717;3.029,-.3737,1.8909;1.7388,-1.688,2.1138;.8749,-1.4124,1.7186;1.549,-2.0106,3.0002;-3.9152,-2.5523,-.2329;-4.1788,-1.8545,-.8575;-3.0422,-2.8297,-.5515;-3.1173,-1.1615,1.8718;-3.377,-1.4975,2.7352;-1.391,-1.0153,1.2919;-3.514,-1.7659,1.1851;2.9203,1.6616,1.3432; 0.2819771 0.1715551 0.1436629 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= 8.78D-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= 612 611 611 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88277926859 -1471.88277927 1 1.467283093736e+03 -7.711171528809e+03 2.659891917996e+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. PT231.900S Fri Jul 19 01:22:17 2024 -24.66541 -24.66135 -24.65329 -19.16703 -19.16463 -19.15844 -19.15785 -19.14871 -19.14766 -19.14010 -19.13532 -19.13473 -19.13308 -19.13205 -19.13177 -19.12507 -19.12228 -19.12148 -6.87211 -1.21470 -1.17407 -1.16868 -1.07284 -1.05743 -1.05088 -1.04879 -1.04116 -1.04052 -1.02776 -1.02603 -1.02446 -1.02296 -1.01771 -1.01481 -1.01228 -1.01092 -1.00220 -0.60067 -0.58113 -0.57616 -0.57453 -0.57157 -0.56951 -0.56443 -0.56283 -0.55340 -0.54840 -0.54719 -0.54508 -0.54393 -0.54245 -0.53785 -0.53703 -0.52905 -0.51576 -0.51160 -0.46565 -0.45700 -0.45505 -0.44813 -0.44199 -0.43929 -0.43665 -0.42876 -0.42332 -0.42000 -0.41682 -0.41190 -0.40747 -0.40391 -0.40164 -0.39251 -0.39045 -0.38541 -0.38064 -0.37693 -0.37225 -0.36029 -0.35477 -0.35383 -0.34497 -0.34415 -0.33807 -0.33590 -0.33406 -0.33318 -0.33193 -0.33173 -0.33062 -0.31795 -0.31287 -0.02676 -0.00957 0.00279 0.01159 0.02228 0.03155 0.04151 0.05331 0.06722 0.07328 0.07431 0.07842 0.08122 0.08666 0.09833 0.10340 0.11059 0.11523 0.11647 0.12186 0.12563 0.12647 0.12920 0.13312 0.13602 0.14421 0.14776 0.15291 0.15746 0.15951 0.16397 0.16650 0.17120 0.17310 0.17648 0.18170 0.18702 0.18939 0.19435 0.19692 0.20007 0.20017 0.20308 0.20593 0.20818 0.21039 0.21824 0.22404 0.22706 0.22822 0.22933 0.23360 0.23594 0.23792 0.24325 0.24573 0.24776 0.24933 0.25388 0.25515 0.25749 0.25895 0.26271 0.26704 0.26748 0.27162 0.27466 0.27897 0.28233 0.28342 0.28453 0.28813 0.29193 0.29424 0.29957 0.30235 0.30660 0.30836 0.31061 0.31827 0.32503 0.32868 0.33650 0.34933 0.35075 0.36442 0.36732 0.37338 0.38241 0.39642 0.40129 0.41001 0.41835 0.42128 0.43005 0.43256 0.44159 0.44355 0.45336 0.46318 0.46685 0.47028 0.48538 0.48747 0.49313 0.49836 0.50625 0.51114 0.52092 0.52343 0.53301 0.53673 0.54457 0.54591 0.55326 0.55934 0.56106 0.56641 0.56936 0.57318 0.57701 0.58525 0.59360 0.59778 0.60558 0.61220 0.62132 0.62582 0.63301 0.63328 0.64563 0.64968 0.65894 0.65971 0.66585 0.67052 0.67768 0.67910 0.68471 0.70601 0.72059 0.72587 0.76757 0.82610 0.92208 0.94026 0.94551 0.95298 0.95916 0.96186 0.96674 0.97454 0.97877 0.98557 0.99183 0.99682 1.00093 1.00617 1.00869 1.01336 1.01681 1.02594 1.02730 1.03477 1.03710 1.04440 1.04657 1.05169 1.05979 1.06798 1.07121 1.07352 1.07724 1.08039 1.08647 1.08851 1.09391 1.09590 1.10621 1.10719 1.11254 1.11525 1.12063 1.12531 1.12967 1.14187 1.15832 1.16757 1.18136 1.18810 1.21412 1.24043 1.24209 1.24931 1.26113 1.26740 1.27312 1.28115 1.28577 1.29537 1.29949 1.30687 1.30793 1.31717 1.32486 1.32682 1.33805 1.33934 1.34591 1.35525 1.36209 1.36786 1.37633 1.37868 1.38441 1.39456 1.39738 1.40624 1.41262 1.41751 1.41960 1.42973 1.43315 1.43778 1.44658 1.45362 1.46562 1.47130 1.47995 1.48549 1.48656 1.49183 1.50325 1.51152 1.52066 1.52603 1.53501 1.54060 1.54383 1.55036 1.56168 1.57171 1.57423 1.57943 1.58918 1.60360 1.61305 1.61684 1.62676 1.63080 1.64097 1.65662 1.66167 1.66632 1.67572 1.68164 1.69252 1.70004 1.71385 1.72609 1.73389 1.73971 1.74464 1.74802 1.75708 1.76410 1.77796 1.78320 1.78977 1.80065 1.81223 1.82097 1.82768 1.84662 1.84823 1.87563 1.89829 1.99078 2.01157 2.02011 2.02644 2.02914 2.03643 2.09074 2.10516 2.13889 2.15133 2.15403 2.16888 2.17926 2.18994 2.19643 2.21056 2.21693 2.23862 2.25174 2.25685 2.27144 2.30047 2.30570 2.32150 2.33148 2.33552 2.34112 2.35159 2.36753 2.37219 2.38062 2.39632 2.40530 2.40792 2.44872 2.46068 2.48710 2.49797 2.51493 2.52607 2.53761 2.54111 2.59439 2.60844 2.61998 2.62442 2.64636 2.66081 2.67758 2.69001 2.69876 2.70737 2.72519 2.73456 2.73927 2.75769 2.77252 2.78572 2.79316 2.81050 2.81862 2.83682 2.84745 2.86946 2.88596 2.90044 2.94961 3.04591 3.05124 3.05431 3.07065 3.07483 3.07780 3.10547 3.10895 3.11393 3.11540 3.11700 3.12240 3.12555 3.12923 3.13380 3.13698 3.14062 3.14386 3.15163 3.15949 3.16671 3.16810 3.17084 3.17925 3.18257 3.18493 3.20587 3.23131 3.24691 3.28670 3.29208 3.29425 3.30088 3.30293 3.30404 3.32027 3.33032 3.33230 3.33908 3.34821 3.35493 3.36000 3.36724 3.37253 3.52929 3.56095 3.64311 3.65430 3.67821 3.69376 3.69706 3.70666 3.71969 3.72252 3.73878 3.73956 3.74609 3.75085 3.77067 3.79162 3.80720 3.80942 3.81364 3.83202 3.84227 3.86799 3.87411 3.87872 3.88870 3.89189 3.89243 3.90561 3.90631 3.91231 3.91891 3.92450 3.93111 3.93592 3.94448 3.95081 3.95341 3.95757 3.96254 3.98407 4.08721 4.20759 4.22485 4.36495 4.65588 4.68817 4.97126 4.98388 4.99687 5.00056 5.00259 5.00839 5.01376 5.01592 5.01811 5.02251 5.04699 5.05785 5.07585 5.15864 5.19465 5.34819 5.36783 5.37120 5.38210 5.39822 5.41058 5.42389 5.42859 5.43689 5.46057 5.47285 5.47710 5.48459 5.49341 5.61417 5.62534 5.63976 5.64719 5.65067 5.65469 5.66172 5.66497 5.67805 5.69735 5.70134 5.71883 5.74475 5.75768 5.78327 5.84558 6.35589 6.40431 6.41304 6.44360 6.48181 6.51459 6.63656 6.69183 6.73154 14.58564 49.87658 49.88754 49.89551 49.90140 49.90609 49.91028 49.91231 49.91700 49.93135 49.93342 49.94201 49.94513 49.95030 49.96215 49.97973 66.83877 66.84628 66.85753 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 1.005790 -0.498512 -0.391225 -0.470017 -0.874477 0.269699 0.397477 -0.790559 0.421227 -0.647632 0.439180 0.303454 0.471881 -0.610037 0.362502 -0.724237 0.409509 -0.663023 0.312627 0.290268 -0.632920 0.335668 0.343245 -0.696915 0.346654 0.399120 -0.530826 0.321941 0.262659 -0.768113 0.314294 0.385311 -0.620544 0.359827 0.281600 -0.664148 0.372739 0.352493 -0.714372 0.378523 0.298177 -0.539697 0.319393 0.276154 -0.758458 0.303697 0.438288 0.372734 0.449580 -0.00000 -2.5117 -1.5705 2.5765 3.9260 -111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612 7.9564 -11.9499 3.9936 -14.7998 2.0464 -3.5612 78.4046 45.0146 29.7447 -37.6736 -23.3330 -51.1184 -71.2502 -56.9710 45.4235 9.0657 -4817.5444 -2756.4222 -1330.5561 -296.9484 -34.9793 -216.9891 95.3795 80.9628 -89.2816 -1454.0522 -990.7289 -675.6734 -26.3941 -50.4373 -30.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8827793 RMSD=1.881e-09 Dipole=1.4279372,0.5875599,-0.0391613 Quadrupole=2.5007458,-9.5833377,7.0825919,-5.5159475,-1.3190535,9.2451551 PG=C01 [X(B1F3H30O15)] 0 -0.0231061225 1.233207013 -0.7354013 0 -0.1681676858 0.2656556427 -1.8110055247 0 0.2310575143 2.4834369449 -1.3325938185 0 -1.258673857 1.2786433885 -0.0454754947 0 1.0156245042 0.8328679802 0.182573341 0 -0.7282231644 -1.5438845997 -1.7384633867 0 -1.9036748758 -2.7991475261 -0.2857622814 0 1.8917804936 -3.1165974671 -1.2899824592 0 2.4089647276 -2.4535433254 -1.8250551345 0 -0.7240046712 -2.5585008331 2.3577008098 0 0.1368209348 -2.3003318968 1.8765868502 0 2.3293780629 -3.9670652193 -1.3924738219 0 -1.4817693373 -2.6868387506 1.5959476372 0 -0.8540665709 -2.5004142677 -1.6543238688 0 0.0494387515 -2.8600120652 -1.5939514604 0 -2.3986890786 -2.7971079375 0.5685029726 0 -2.9356698569 -1.9671459871 0.5593566553 0 1.2753891863 0.3379392172 -4.1105200743 0 0.8229423961 0.1411294728 -4.9368313901 0 0.6007805643 0.3153581308 -3.4055385907 0 3.1580023071 -1.2103262447 -2.6187115259 0 3.4173686673 -0.4780862458 -2.0293693737 0 2.5965518716 -0.7927281113 -3.2945773245 0 1.3652867883 -1.7850920928 1.0899225493 0 1.208472252 -0.8872113492 0.7323008089 0 1.6228961306 -2.3367366484 0.3242254064 0 -1.9302173444 2.9432932024 2.1840597632 0 -1.0530473297 2.6557597838 2.4981402422 0 -1.8802467007 2.7872873954 1.2308162172 0 -3.5234254098 1.0001361618 3.0898791782 0 -4.2650068416 1.2730749038 3.6383722536 0 -3.0406923971 1.8215879979 2.809238563 0 -3.5277701062 -0.3432384481 0.585682472 0 -3.7000216055 0.0510108385 1.4594070299 0 -2.8374237726 0.2155296076 0.2002915722 0 -1.2250547259 -0.4559886346 3.7632636392 0 -2.1035443929 -0.0424927999 3.6557272099 0 -0.5835847302 0.2303163976 3.4969112342 0 0.4686236028 1.5592751258 2.7431229045 0 0.7387985302 1.3225097616 1.8214953488 0 1.2654643659 1.8411901221 3.2029635221 0 2.4783961146 2.6616979208 -2.9986134535 0 2.169275519 2.0019324202 -3.6432794276 0 1.6678260002 2.9358242189 -2.5419826611 0 3.4930183921 1.1505375173 -1.078353757 0 4.319256917 1.4483660402 -0.6853835463 0 1.9115869818 0.9962284322 -0.1765425712 0 3.2557868906 1.7968747115 -1.7994951719 0 -0.9687970715 -1.7722719057 2.9530688807 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:-.0231,1.2332,-.7354;-.1682,.2657,-1.811;.2311,2.4834,-1.3326;-1.2587,1.2786,-.0455;1.0156,.8329,.1826;-.7282,-1.5439,-1.7385;-1.9037,-2.7991,-.2858;1.8918,-3.1166,-1.29;2.409,-2.4535,-1.8251;-.724,-2.5585,2.3577;.1368,-2.3003,1.8766;2.3294,-3.9671,-1.3925;-1.4818,-2.6868,1.5959;-.8541,-2.5004,-1.6543;.0494,-2.86,-1.594;-2.3987,-2.7971,.5685;-2.9357,-1.9671,.5594;1.2754,.3379,-4.1105;.8229,.1411,-4.9368;.6008,.3154,-3.4055;3.158,-1.2103,-2.6187;3.4174,-.4781,-2.0294;2.5966,-.7927,-3.2946;1.3653,-1.7851,1.0899;1.2085,-.8872,.7323;1.6229,-2.3367,.3242;-1.9302,2.9433,2.1841;-1.053,2.6558,2.4981;-1.8802,2.7873,1.2308;-3.5234,1.0001,3.0899;-4.265,1.2731,3.6384;-3.0407,1.8216,2.8092;-3.5278,-.3432,.5857;-3.7,.051,1.4594;-2.8374,.2155,.2003;-1.2251,-.456,3.7633;-2.1035,-.0425,3.6557;-.5836,.2303,3.4969;.4686,1.5593,2.7431;.7388,1.3225,1.8215;1.2655,1.8412,3.203;2.4784,2.6617,-2.9986;2.1693,2.0019,-3.6433;1.6678,2.9358,-2.542;3.493,1.1505,-1.0784;4.3193,1.4484,-.6854;1.9116,.9962,-.1765;3.2558,1.7969,-1.7995;-.9688,-1.7723,2.9531; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF22/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/ CONF22 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 2112.1710541823 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) -0.0573163742 0.000000 1.454002 0.000000 1.408656 2.303652 0.000000 1.415871 2.309209 2.308138 0.000000 1.442883 2.386933 2.373953 2.328767 0.000000 3.035714 1.895616 4.159840 3.333804 3.518571 0.000000 4.471979 3.838147 5.792982 4.135474 4.683288 2.251158 0.000000 4.784888 3.994307 5.841250 5.549081 4.305154 3.088524 3.938872 0.000000 4.549114 3.746445 5.418447 5.526997 4.095420 3.267556 4.592137 0.996706 0.000000 4.943237 5.065859 6.320724 4.559035 4.388493 4.219956 2.904725 4.523207 5.227041 0.000000 4.397039 4.502849 5.761264 4.295439 3.668640 3.793297 3.014663 3.711244 4.346063 1.019383 0.000000 5.745325 4.932426 6.783474 6.496613 5.219778 3.916687 4.528529 0.961921 1.576137 5.036964 4.274584 0.000000 4.788491 4.695754 6.184002 4.297568 4.541249 3.604507 1.931696 4.460283 5.186087 1.082102 1.687596 5.009440 0.000000 3.933808 2.854146 5.110751 4.127151 4.240366 0.968434 1.750394 2.837623 3.267831 4.014553 3.672768 3.514819 3.315574 0.000000 4.182919 3.140743 5.352919 4.608406 4.210335 1.535524 2.351535 1.884796 2.405408 4.037905 3.516463 2.542495 3.542604 0.974309 0.000000 4.856645 4.474126 6.197894 4.276488 4.998320 3.111771 0.987326 4.686595 5.381514 2.462261 2.895977 5.250605 1.381501 2.723021 3.267032 0.000000 4.516822 4.273533 5.780599 3.703145 4.857445 3.214335 1.572090 5.295807 5.872574 2.911221 3.359510 5.960709 1.925177 3.085098 3.787455 0.988569 0.000000 3.725456 2.716035 3.662057 4.881699 4.329328 3.630754 5.880181 4.502132 3.781629 7.363751 6.640953 5.199205 7.022462 4.315522 4.250055 6.724628 6.697327 0.000000 4.422719 3.281553 4.339039 5.436214 5.169520 3.933821 6.141019 5.005468 4.350971 7.930400 7.270087 5.631082 7.482399 4.534861 4.558509 7.022881 6.984273 0.962410 0.000000 2.891594 1.770957 3.022311 3.959231 3.648898 2.828811 5.070054 4.233270 3.665279 6.574880 5.912524 5.037820 6.193954 3.621037 3.697134 5.871735 5.782448 0.976015 1.557103 0.000000 4.431384 3.727508 4.885181 5.685380 4.075736 3.998606 5.795479 2.646263 1.654248 6.453854 5.524795 3.128879 6.439792 4.323317 3.665346 6.599472 6.914169 2.857770 3.557052 3.079966 0.000000 4.054596 3.668366 4.405530 5.374691 3.518475 4.290278 6.061435 3.136216 2.227342 6.381652 5.416555 3.709762 6.482520 4.740847 4.148025 6.778889 7.019964 3.095991 3.945607 3.233661 0.975075 0.000000 4.185260 3.311319 4.492015 5.450689 4.151201 3.746980 5.773277 3.148884 2.225532 6.789131 5.921493 3.710229 6.643613 4.184900 3.695075 6.625206 6.843796 1.920844 2.591289 2.285448 0.972836 1.540614 0.000000 3.790722 3.869423 5.037400 4.190558 2.792716 3.527142 3.688757 2.777418 3.167520 2.563311 1.547075 3.442785 3.029016 3.601125 3.176490 3.932374 4.337381 5.617824 6.350294 5.020511 4.159105 3.955918 4.660970 0.000000 2.857815 3.113302 4.071904 3.373822 1.816057 3.207286 3.791756 3.086536 3.230270 3.028135 2.110625 3.905969 3.349917 3.542946 3.262936 4.084868 4.286033 4.995837 5.774528 4.351687 3.890290 3.559976 4.260451 0.979119 0.000000 4.071441 3.813078 5.283591 4.638006 3.230362 3.226618 3.608686 1.812774 2.291496 3.113221 2.149319 2.470657 3.373247 3.174396 2.535545 4.055214 4.579564 5.190532 5.870133 4.689293 3.505172 3.494871 4.053110 0.978247 1.561857 0.000000 3.883905 5.122022 4.153243 2.862317 4.139786 6.079946 6.251108 7.962343 8.001709 5.635143 5.644714 8.870671 5.678500 6.747239 7.202136 5.981780 5.269061 7.528979 8.132595 6.674998 8.136900 7.619416 8.029007 5.866439 5.160595 6.630408 0.000000 3.679705 5.006431 4.043902 2.899778 3.600582 5.974222 6.183017 7.506130 7.535285 5.226520 5.134682 8.392824 5.435174 6.623344 6.955892 5.938688 5.354849 7.380264 8.069790 6.562473 7.672140 7.092528 7.665978 5.249055 4.559090 6.067256 0.975064 0.000000 3.119319 4.306103 3.334817 2.071541 3.647552 5.376135 5.788680 7.445702 7.429804 5.584283 5.510849 8.379968 5.500742 6.110390 6.602650 5.647381 4.916240 6.669874 7.235279 5.810483 7.495581 7.025397 7.303247 5.608921 4.826038 6.272921 0.967217 1.519101 0.000000 5.190311 5.984638 5.987870 3.877772 5.392901 6.131728 5.334145 8.090435 8.442614 4.586582 5.075684 8.889313 4.471462 6.472001 7.043037 4.694830 3.943826 8.678299 9.168254 7.724535 9.061767 8.750227 9.023844 5.971334 5.613476 6.728164 2.671082 3.032163 3.057787 0.000000 6.093046 6.891640 6.811026 4.754872 6.326247 7.025273 6.128435 9.025737 9.395670 5.372131 5.937105 9.810932 5.253458 7.340733 7.941918 5.428962 4.663315 9.571614 10.035071 8.614510 10.020950 9.706119 9.970673 6.895447 6.562855 7.660399 3.218058 3.678129 3.711637 0.961916 0.000000 4.692173 5.658532 5.319508 3.408779 4.932610 6.111916 5.676534 8.094355 8.333798 4.975551 5.287405 8.944303 4.922218 6.586685 7.131225 5.173530 4.407664 8.289320 8.817778 7.358839 8.779463 8.390899 8.710324 5.947843 5.450382 6.724285 1.697712 2.177925 2.184176 0.993264 1.577110 0.000000 4.063633 4.171546 5.079238 2.859661 4.710431 3.831536 3.070601 6.370335 6.746100 3.988551 4.350388 7.165990 3.270966 4.101186 4.886858 2.701221 1.728685 6.751938 7.047090 5.780011 7.464552 7.422374 7.264006 5.125935 4.769633 5.529173 3.988518 4.333098 3.595931 2.841773 3.531983 3.141325 0.000000 4.442351 4.818263 5.400495 3.119604 4.947618 4.647758 3.794190 6.990074 7.374293 4.058714 4.519315 7.786644 3.526345 4.929965 5.644068 3.255604 2.338222 7.474030 7.834360 6.498806 8.078027 7.944102 7.934677 5.400476 5.049976 5.943352 3.467366 3.856184 3.294092 1.894852 2.561355 2.322004 0.973908 0.000000 3.135534 3.342567 4.112021 1.919131 3.902230 3.361999 3.193182 5.974057 6.224996 4.100756 4.240950 6.835703 3.494195 3.840528 4.583911 3.066603 2.214193 5.959305 6.308237 4.983295 6.776797 6.676445 6.539020 4.738851 4.227097 5.140416 3.492714 3.797214 2.931230 3.071795 3.869986 3.070398 0.968156 1.535094 0.000000 4.953388 5.719288 6.060384 4.185280 4.416236 5.630218 4.727106 6.506059 6.958853 2.578219 2.969151 7.179365 3.120874 5.802376 6.008612 4.130951 3.933805 8.299338 8.957818 7.437767 7.778806 7.423421 8.033131 3.952612 3.910849 4.845103 3.813955 3.363495 4.166702 2.802901 3.499510 3.064973 3.925842 3.419103 3.968052 0.000000 5.023708 5.807392 6.059211 4.019715 4.749555 5.765672 4.813983 7.062067 7.497658 3.149333 3.644505 7.780579 3.409085 5.983245 6.335051 4.148008 3.739550 8.478002 9.079103 7.569868 8.271414 7.936658 8.423805 4.653256 4.497713 5.499893 3.333281 3.118352 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6.326818 5.852085 7.353717 5.947997 5.657695 7.660626 7.620116 3.375101 4.301523 3.438506 3.118322 2.292247 3.062010 4.975260 4.219693 4.925775 6.639098 6.146007 6.045043 8.396338 9.295542 7.802992 7.502386 7.877294 6.605075 7.489834 7.865441 6.726574 5.334802 4.435293 5.384045 1.670371 2.149906 2.090482 0.997033 1.579136 2.254303 0.000000 4.850984 5.243144 6.157728 4.287585 4.289560 4.703245 3.523989 5.290898 5.890999 1.016141 1.630967 5.880376 1.715037 4.665986 4.784911 2.963281 3.104259 7.706079 8.313962 6.874130 6.956363 6.762992 7.259773 2.986541 3.233519 3.734476 4.873629 4.452137 4.958475 3.772412 4.539689 4.150815 3.767625 3.607627 3.875681 1.566743 2.184838 2.110572 3.634482 3.711336 4.255758 8.183260 8.222161 7.701529 6.686029 7.181529 5.075005 7.291967 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:-.5325,-1.1795,-.5378;-1.2208,-.157,-1.3091;-1.175,-2.4043,-.8049;.8017,-1.2302,-1.0089;-.5249,-.8491,.8668;-.7563,1.6593,-1.5898;1.1372,2.8683,-1.4466;-2.1227,3.1468,.7467;-2.8803,2.4991,.7469;2.3294,2.4704,1.1722;1.3932,2.2163,1.4856;-2.471,3.9909,1.0491;2.264,2.6536,.1077;-.5893,2.6132,-1.5806;-1.135,2.9483,-.8463;2.1047,2.8356,-1.2525;2.4357,2.0198,-1.702;-3.9004,-.1492,-1.7523;-4.215,.0985,-2.6275;-2.9251,-.1458,-1.7901;-3.9976,1.2795,.7208;-3.744,.5133,1.2679;-4.1406,.9089,-.1673;-.0208,1.7122,1.8594;-.204,.8369,1.4606;-.7529,2.2948,1.5736;2.8799,-2.9867,-.1209;2.54,-2.7355,.7578;2.1365,-2.7851,-.7059;4.6557,-1.0542,-.6175;5.5518,-1.3366,-.8237;4.108,-1.8718,-.4827;2.8127,.4108,-2.2091;3.5725,-.022,-1.7801;2.0547,-.1442,-1.9751;3.6683,.3133,1.6211;4.1609,-.0739,.8717;3.029,-.3737,1.8909;1.7388,-1.688,2.1138;.8749,-1.4124,1.7186;1.549,-2.0106,3.0002;-3.9152,-2.5523,-.2329;-4.1788,-1.8545,-.8575;-3.0422,-2.8297,-.5515;-3.1173,-1.1615,1.8718;-3.377,-1.4975,2.7352;-1.391,-1.0153,1.2919;-3.514,-1.7659,1.1851;2.9203,1.6616,1.3432; 0.2819771 0.1715551 0.1436629 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= 8.78D-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= 612 611 611 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88277926860 -1471.88277927 1 1.467283093736e+03 -7.711171528809e+03 2.659891917996e+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. PT32653.300S Fri Jul 19 01:58:41 2024 -24.66541 -24.66135 -24.65329 -19.16703 -19.16463 -19.15844 -19.15785 -19.14871 -19.14766 -19.14010 -19.13532 -19.13473 -19.13308 -19.13205 -19.13177 -19.12507 -19.12228 -19.12148 -6.87211 -1.21470 -1.17407 -1.16868 -1.07284 -1.05743 -1.05088 -1.04879 -1.04116 -1.04052 -1.02776 -1.02603 -1.02446 -1.02296 -1.01771 -1.01481 -1.01228 -1.01092 -1.00220 -0.60067 -0.58113 -0.57616 -0.57453 -0.57157 -0.56951 -0.56443 -0.56283 -0.55340 -0.54840 -0.54719 -0.54508 -0.54393 -0.54245 -0.53785 -0.53703 -0.52905 -0.51576 -0.51160 -0.46565 -0.45700 -0.45505 -0.44813 -0.44199 -0.43929 -0.43665 -0.42876 -0.42332 -0.42000 -0.41682 -0.41190 -0.40747 -0.40391 -0.40164 -0.39251 -0.39045 -0.38541 -0.38064 -0.37693 -0.37225 -0.36029 -0.35477 -0.35383 -0.34497 -0.34415 -0.33807 -0.33590 -0.33406 -0.33318 -0.33193 -0.33173 -0.33062 -0.31795 -0.31287 -0.02676 -0.00957 0.00279 0.01159 0.02228 0.03155 0.04151 0.05331 0.06722 0.07328 0.07431 0.07842 0.08122 0.08666 0.09833 0.10340 0.11059 0.11523 0.11647 0.12186 0.12563 0.12647 0.12920 0.13312 0.13602 0.14421 0.14776 0.15291 0.15746 0.15951 0.16397 0.16650 0.17120 0.17310 0.17648 0.18170 0.18702 0.18939 0.19435 0.19692 0.20007 0.20017 0.20308 0.20593 0.20818 0.21039 0.21824 0.22404 0.22706 0.22822 0.22933 0.23360 0.23594 0.23792 0.24325 0.24573 0.24776 0.24933 0.25388 0.25515 0.25749 0.25895 0.26271 0.26704 0.26748 0.27162 0.27466 0.27897 0.28233 0.28342 0.28453 0.28813 0.29193 0.29424 0.29957 0.30235 0.30660 0.30836 0.31061 0.31827 0.32503 0.32868 0.33650 0.34933 0.35075 0.36442 0.36732 0.37338 0.38241 0.39642 0.40129 0.41001 0.41835 0.42128 0.43005 0.43256 0.44159 0.44355 0.45336 0.46318 0.46685 0.47028 0.48538 0.48747 0.49313 0.49836 0.50625 0.51114 0.52092 0.52343 0.53301 0.53673 0.54457 0.54591 0.55326 0.55934 0.56106 0.56641 0.56936 0.57318 0.57701 0.58525 0.59360 0.59778 0.60558 0.61220 0.62132 0.62582 0.63301 0.63328 0.64563 0.64968 0.65894 0.65971 0.66585 0.67052 0.67768 0.67910 0.68471 0.70601 0.72059 0.72587 0.76757 0.82610 0.92208 0.94026 0.94551 0.95298 0.95916 0.96186 0.96674 0.97454 0.97877 0.98557 0.99183 0.99682 1.00093 1.00617 1.00869 1.01336 1.01681 1.02594 1.02730 1.03477 1.03710 1.04440 1.04657 1.05169 1.05979 1.06798 1.07121 1.07352 1.07724 1.08039 1.08647 1.08851 1.09391 1.09590 1.10621 1.10719 1.11254 1.11525 1.12063 1.12531 1.12967 1.14187 1.15832 1.16757 1.18136 1.18810 1.21412 1.24043 1.24209 1.24931 1.26113 1.26740 1.27312 1.28115 1.28577 1.29537 1.29949 1.30687 1.30793 1.31717 1.32486 1.32682 1.33805 1.33934 1.34591 1.35525 1.36209 1.36786 1.37633 1.37868 1.38441 1.39456 1.39738 1.40624 1.41262 1.41751 1.41960 1.42973 1.43315 1.43778 1.44658 1.45362 1.46562 1.47130 1.47995 1.48549 1.48656 1.49183 1.50325 1.51152 1.52066 1.52603 1.53501 1.54060 1.54383 1.55036 1.56168 1.57171 1.57423 1.57943 1.58918 1.60360 1.61305 1.61684 1.62676 1.63080 1.64097 1.65662 1.66167 1.66632 1.67572 1.68164 1.69252 1.70004 1.71385 1.72609 1.73389 1.73971 1.74464 1.74802 1.75708 1.76410 1.77796 1.78320 1.78977 1.80065 1.81223 1.82097 1.82768 1.84662 1.84823 1.87563 1.89829 1.99078 2.01157 2.02011 2.02644 2.02914 2.03643 2.09074 2.10516 2.13889 2.15133 2.15403 2.16888 2.17926 2.18994 2.19643 2.21056 2.21693 2.23862 2.25174 2.25685 2.27144 2.30047 2.30570 2.32150 2.33148 2.33552 2.34112 2.35159 2.36753 2.37219 2.38062 2.39632 2.40530 2.40792 2.44872 2.46068 2.48710 2.49797 2.51493 2.52607 2.53761 2.54111 2.59439 2.60844 2.61998 2.62442 2.64636 2.66081 2.67758 2.69001 2.69876 2.70737 2.72519 2.73456 2.73927 2.75769 2.77252 2.78572 2.79316 2.81050 2.81862 2.83682 2.84745 2.86946 2.88596 2.90044 2.94961 3.04591 3.05124 3.05431 3.07065 3.07483 3.07780 3.10547 3.10895 3.11393 3.11540 3.11700 3.12240 3.12555 3.12923 3.13380 3.13698 3.14062 3.14386 3.15163 3.15949 3.16671 3.16810 3.17084 3.17925 3.18257 3.18493 3.20587 3.23131 3.24691 3.28670 3.29208 3.29425 3.30088 3.30293 3.30404 3.32027 3.33032 3.33230 3.33908 3.34821 3.35493 3.36000 3.36724 3.37253 3.52929 3.56095 3.64311 3.65430 3.67821 3.69376 3.69706 3.70666 3.71969 3.72252 3.73878 3.73956 3.74609 3.75085 3.77067 3.79162 3.80720 3.80942 3.81364 3.83202 3.84227 3.86799 3.87411 3.87872 3.88870 3.89189 3.89243 3.90561 3.90631 3.91231 3.91891 3.92450 3.93111 3.93592 3.94448 3.95081 3.95341 3.95757 3.96254 3.98407 4.08721 4.20759 4.22485 4.36495 4.65588 4.68817 4.97126 4.98388 4.99687 5.00056 5.00259 5.00839 5.01376 5.01592 5.01811 5.02251 5.04699 5.05785 5.07585 5.15864 5.19465 5.34819 5.36783 5.37120 5.38210 5.39822 5.41058 5.42389 5.42859 5.43689 5.46057 5.47285 5.47710 5.48459 5.49341 5.61417 5.62534 5.63976 5.64719 5.65067 5.65469 5.66172 5.66497 5.67805 5.69735 5.70134 5.71883 5.74475 5.75768 5.78327 5.84558 6.35589 6.40431 6.41304 6.44360 6.48181 6.51459 6.63656 6.69183 6.73154 14.58564 49.87658 49.88754 49.89551 49.90140 49.90609 49.91028 49.91231 49.91700 49.93135 49.93342 49.94201 49.94513 49.95030 49.96215 49.97973 66.83877 66.84628 66.85753 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 1.005790 -0.498512 -0.391225 -0.470017 -0.874477 0.269699 0.397477 -0.790559 0.421227 -0.647632 0.439180 0.303454 0.471881 -0.610037 0.362502 -0.724237 0.409509 -0.663023 0.312627 0.290268 -0.632920 0.335668 0.343245 -0.696915 0.346654 0.399120 -0.530826 0.321941 0.262659 -0.768113 0.314294 0.385311 -0.620544 0.359827 0.281600 -0.664148 0.372739 0.352493 -0.714372 0.378523 0.298177 -0.539697 0.319393 0.276154 -0.758458 0.303697 0.438288 0.372734 0.449580 -0.00000 -2.5117 -1.5705 2.5765 3.9260 -111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612 7.9564 -11.9499 3.9936 -14.7998 2.0464 -3.5612 78.4046 45.0146 29.7447 -37.6736 -23.3330 -51.1184 -71.2502 -56.9710 45.4235 9.0657 -4817.5444 -2756.4222 -1330.5561 -296.9484 -34.9793 -216.9891 95.3795 80.9628 -89.2816 -1454.0522 -990.7289 -675.6734 -26.3941 -50.4373 -30.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8827793 RMSD=1.881e-09 Dipole=1.4279372,0.5875599,-0.0391613 Quadrupole=2.5007458,-9.5833377,7.0825919,-5.5159475,-1.3190535,9.2451551 PG=C01 [X(B1F3H30O15)] 0 -0.0231061225 1.233207013 -0.7354013 0 -0.1681676858 0.2656556427 -1.8110055247 0 0.2310575143 2.4834369449 -1.3325938185 0 -1.258673857 1.2786433885 -0.0454754947 0 1.0156245042 0.8328679802 0.182573341 0 -0.7282231644 -1.5438845997 -1.7384633867 0 -1.9036748758 -2.7991475261 -0.2857622814 0 1.8917804936 -3.1165974671 -1.2899824592 0 2.4089647276 -2.4535433254 -1.8250551345 0 -0.7240046712 -2.5585008331 2.3577008098 0 0.1368209348 -2.3003318968 1.8765868502 0 2.3293780629 -3.9670652193 -1.3924738219 0 -1.4817693373 -2.6868387506 1.5959476372 0 -0.8540665709 -2.5004142677 -1.6543238688 0 0.0494387515 -2.8600120652 -1.5939514604 0 -2.3986890786 -2.7971079375 0.5685029726 0 -2.9356698569 -1.9671459871 0.5593566553 0 1.2753891863 0.3379392172 -4.1105200743 0 0.8229423961 0.1411294728 -4.9368313901 0 0.6007805643 0.3153581308 -3.4055385907 0 3.1580023071 -1.2103262447 -2.6187115259 0 3.4173686673 -0.4780862458 -2.0293693737 0 2.5965518716 -0.7927281113 -3.2945773245 0 1.3652867883 -1.7850920928 1.0899225493 0 1.208472252 -0.8872113492 0.7323008089 0 1.6228961306 -2.3367366484 0.3242254064 0 -1.9302173444 2.9432932024 2.1840597632 0 -1.0530473297 2.6557597838 2.4981402422 0 -1.8802467007 2.7872873954 1.2308162172 0 -3.5234254098 1.0001361618 3.0898791782 0 -4.2650068416 1.2730749038 3.6383722536 0 -3.0406923971 1.8215879979 2.809238563 0 -3.5277701062 -0.3432384481 0.585682472 0 -3.7000216055 0.0510108385 1.4594070299 0 -2.8374237726 0.2155296076 0.2002915722 0 -1.2250547259 -0.4559886346 3.7632636392 0 -2.1035443929 -0.0424927999 3.6557272099 0 -0.5835847302 0.2303163976 3.4969112342 0 0.4686236028 1.5592751258 2.7431229045 0 0.7387985302 1.3225097616 1.8214953488 0 1.2654643659 1.8411901221 3.2029635221 0 2.4783961146 2.6616979208 -2.9986134535 0 2.169275519 2.0019324202 -3.6432794276 0 1.6678260002 2.9358242189 -2.5419826611 0 3.4930183921 1.1505375173 -1.078353757 0 4.319256917 1.4483660402 -0.6853835463 0 1.9115869818 0.9962284322 -0.1765425712 0 3.2557868906 1.7968747115 -1.7994951719 0 -0.9687970715 -1.7722719057 2.9530688807 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=checkguess=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:-.0231,1.2332,-.7354;-.1682,.2657,-1.811;.2311,2.4834,-1.3326;-1.2587,1.2786,-.0455;1.0156,.8329,.1826;-.7282,-1.5439,-1.7385;-1.9037,-2.7991,-.2858;1.8918,-3.1166,-1.29;2.409,-2.4535,-1.8251;-.724,-2.5585,2.3577;.1368,-2.3003,1.8766;2.3294,-3.9671,-1.3925;-1.4818,-2.6868,1.5959;-.8541,-2.5004,-1.6543;.0494,-2.86,-1.594;-2.3987,-2.7971,.5685;-2.9357,-1.9671,.5594;1.2754,.3379,-4.1105;.8229,.1411,-4.9368;.6008,.3154,-3.4055;3.158,-1.2103,-2.6187;3.4174,-.4781,-2.0294;2.5966,-.7927,-3.2946;1.3653,-1.7851,1.0899;1.2085,-.8872,.7323;1.6229,-2.3367,.3242;-1.9302,2.9433,2.1841;-1.053,2.6558,2.4981;-1.8802,2.7873,1.2308;-3.5234,1.0001,3.0899;-4.265,1.2731,3.6384;-3.0407,1.8216,2.8092;-3.5278,-.3432,.5857;-3.7,.051,1.4594;-2.8374,.2155,.2003;-1.2251,-.456,3.7633;-2.1035,-.0425,3.6557;-.5836,.2303,3.4969;.4686,1.5593,2.7431;.7388,1.3225,1.8215;1.2655,1.8412,3.203;2.4784,2.6617,-2.9986;2.1693,2.0019,-3.6433;1.6678,2.9358,-2.542;3.493,1.1505,-1.0784;4.3193,1.4484,-.6854;1.9116,.9962,-.1765;3.2558,1.7969,-1.7995;-.9688,-1.7723,2.9531; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF22/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/ CONF22 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 2112.1710541823 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) -0.0573163742 0.000000 1.454002 0.000000 1.408656 2.303652 0.000000 1.415871 2.309209 2.308138 0.000000 1.442883 2.386933 2.373953 2.328767 0.000000 3.035714 1.895616 4.159840 3.333804 3.518571 0.000000 4.471979 3.838147 5.792982 4.135474 4.683288 2.251158 0.000000 4.784888 3.994307 5.841250 5.549081 4.305154 3.088524 3.938872 0.000000 4.549114 3.746445 5.418447 5.526997 4.095420 3.267556 4.592137 0.996706 0.000000 4.943237 5.065859 6.320724 4.559035 4.388493 4.219956 2.904725 4.523207 5.227041 0.000000 4.397039 4.502849 5.761264 4.295439 3.668640 3.793297 3.014663 3.711244 4.346063 1.019383 0.000000 5.745325 4.932426 6.783474 6.496613 5.219778 3.916687 4.528529 0.961921 1.576137 5.036964 4.274584 0.000000 4.788491 4.695754 6.184002 4.297568 4.541249 3.604507 1.931696 4.460283 5.186087 1.082102 1.687596 5.009440 0.000000 3.933808 2.854146 5.110751 4.127151 4.240366 0.968434 1.750394 2.837623 3.267831 4.014553 3.672768 3.514819 3.315574 0.000000 4.182919 3.140743 5.352919 4.608406 4.210335 1.535524 2.351535 1.884796 2.405408 4.037905 3.516463 2.542495 3.542604 0.974309 0.000000 4.856645 4.474126 6.197894 4.276488 4.998320 3.111771 0.987326 4.686595 5.381514 2.462261 2.895977 5.250605 1.381501 2.723021 3.267032 0.000000 4.516822 4.273533 5.780599 3.703145 4.857445 3.214335 1.572090 5.295807 5.872574 2.911221 3.359510 5.960709 1.925177 3.085098 3.787455 0.988569 0.000000 3.725456 2.716035 3.662057 4.881699 4.329328 3.630754 5.880181 4.502132 3.781629 7.363751 6.640953 5.199205 7.022462 4.315522 4.250055 6.724628 6.697327 0.000000 4.422719 3.281553 4.339039 5.436214 5.169520 3.933821 6.141019 5.005468 4.350971 7.930400 7.270087 5.631082 7.482399 4.534861 4.558509 7.022881 6.984273 0.962410 0.000000 2.891594 1.770957 3.022311 3.959231 3.648898 2.828811 5.070054 4.233270 3.665279 6.574880 5.912524 5.037820 6.193954 3.621037 3.697134 5.871735 5.782448 0.976015 1.557103 0.000000 4.431384 3.727508 4.885181 5.685380 4.075736 3.998606 5.795479 2.646263 1.654248 6.453854 5.524795 3.128879 6.439792 4.323317 3.665346 6.599472 6.914169 2.857770 3.557052 3.079966 0.000000 4.054596 3.668366 4.405530 5.374691 3.518475 4.290278 6.061435 3.136216 2.227342 6.381652 5.416555 3.709762 6.482520 4.740847 4.148025 6.778889 7.019964 3.095991 3.945607 3.233661 0.975075 0.000000 4.185260 3.311319 4.492015 5.450689 4.151201 3.746980 5.773277 3.148884 2.225532 6.789131 5.921493 3.710229 6.643613 4.184900 3.695075 6.625206 6.843796 1.920844 2.591289 2.285448 0.972836 1.540614 0.000000 3.790722 3.869423 5.037400 4.190558 2.792716 3.527142 3.688757 2.777418 3.167520 2.563311 1.547075 3.442785 3.029016 3.601125 3.176490 3.932374 4.337381 5.617824 6.350294 5.020511 4.159105 3.955918 4.660970 0.000000 2.857815 3.113302 4.071904 3.373822 1.816057 3.207286 3.791756 3.086536 3.230270 3.028135 2.110625 3.905969 3.349917 3.542946 3.262936 4.084868 4.286033 4.995837 5.774528 4.351687 3.890290 3.559976 4.260451 0.979119 0.000000 4.071441 3.813078 5.283591 4.638006 3.230362 3.226618 3.608686 1.812774 2.291496 3.113221 2.149319 2.470657 3.373247 3.174396 2.535545 4.055214 4.579564 5.190532 5.870133 4.689293 3.505172 3.494871 4.053110 0.978247 1.561857 0.000000 3.883905 5.122022 4.153243 2.862317 4.139786 6.079946 6.251108 7.962343 8.001709 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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:-.5325,-1.1795,-.5378;-1.2208,-.157,-1.3091;-1.175,-2.4043,-.8049;.8017,-1.2302,-1.0089;-.5249,-.8491,.8668;-.7563,1.6593,-1.5898;1.1372,2.8683,-1.4466;-2.1227,3.1468,.7467;-2.8803,2.4991,.7469;2.3294,2.4704,1.1722;1.3932,2.2163,1.4856;-2.471,3.9909,1.0491;2.264,2.6536,.1077;-.5893,2.6132,-1.5806;-1.135,2.9483,-.8463;2.1047,2.8356,-1.2525;2.4357,2.0198,-1.702;-3.9004,-.1492,-1.7523;-4.215,.0985,-2.6275;-2.9251,-.1458,-1.7901;-3.9976,1.2795,.7208;-3.744,.5133,1.2679;-4.1406,.9089,-.1673;-.0208,1.7122,1.8594;-.204,.8369,1.4606;-.7529,2.2948,1.5736;2.8799,-2.9867,-.1209;2.54,-2.7355,.7578;2.1365,-2.7851,-.7059;4.6557,-1.0542,-.6175;5.5518,-1.3366,-.8237;4.108,-1.8718,-.4827;2.8127,.4108,-2.2091;3.5725,-.022,-1.7801;2.0547,-.1442,-1.9751;3.6683,.3133,1.6211;4.1609,-.0739,.8717;3.029,-.3737,1.8909;1.7388,-1.688,2.1138;.8749,-1.4124,1.7186;1.549,-2.0106,3.0002;-3.9152,-2.5523,-.2329;-4.1788,-1.8545,-.8575;-3.0422,-2.8297,-.5515;-3.1173,-1.1615,1.8718;-3.377,-1.4975,2.7352;-1.391,-1.0153,1.2919;-3.514,-1.7659,1.1851;2.9203,1.6616,1.3432; 0.2819771 0.1715551 0.1436629 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= 2.24D-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= 1081 1081 1081 1081 1081 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89486988160 -1471.94859859555 -0.053728713954 -1471.94886858380 -0.000269988244 -1471.94921186943 -0.000343285636 -1471.94923404479 -0.000022175353 -1471.94923576626 -0.000001721479 -1471.94923589694 -0.000000130671 -1471.94923591735 -0.000000020417 -1471.94923591755 -0.000000000200 -1471.94923591759 -0.000000000041 -1471.94923592 10 1.467085921726e+03 -7.711597814660e+03 2.660448919208e+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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0.62658 0.63594 0.64064 0.64554 0.64614 0.66220 0.66959 0.67381 0.67945 0.68669 0.69411 0.69881 0.70783 0.70934 0.71930 0.72537 0.73230 0.73591 0.73833 0.74612 0.74867 0.75759 0.76006 0.76454 0.77388 0.78792 0.79249 0.79681 0.79884 0.80719 0.81245 0.81813 0.82570 0.83361 0.84062 0.84506 0.84900 0.85294 0.85947 0.85967 0.86675 0.86947 0.87467 0.87748 0.87975 0.88834 0.89053 0.89716 0.90534 0.90756 0.91273 0.91482 0.92061 0.92161 0.92755 0.93099 0.93681 0.94132 0.94463 0.94912 0.95106 0.95278 0.95758 0.96221 0.96847 0.97040 0.97509 0.97719 0.98470 0.98984 0.99290 0.99399 0.99851 1.00026 1.00348 1.00618 1.01158 1.01555 1.02083 1.02569 1.03148 1.03898 1.04157 1.04376 1.04857 1.05374 1.05688 1.05942 1.06406 1.06686 1.07005 1.07590 1.07776 1.08731 1.09088 1.09518 1.09787 1.10439 1.10572 1.10854 1.11349 1.12164 1.12472 1.12909 1.13270 1.13374 1.13799 1.13920 1.14160 1.14567 1.15807 1.16023 1.17009 1.17440 1.18257 1.19072 1.19527 1.19930 1.20242 1.20698 1.20969 1.21808 1.22237 1.22736 1.22999 1.23515 1.23596 1.24652 1.25034 1.25502 1.26379 1.26631 1.27264 1.28285 1.28734 1.29190 1.29418 1.30662 1.30805 1.31451 1.32539 1.33190 1.33528 1.34458 1.34740 1.35294 1.35605 1.36115 1.36783 1.37028 1.37422 1.37953 1.38541 1.38833 1.39937 1.40144 1.40785 1.41236 1.42086 1.42695 1.43590 1.44233 1.44646 1.44838 1.44999 1.45755 1.46300 1.46824 1.47708 1.48527 1.49165 1.49802 1.50312 1.51285 1.51928 1.52338 1.52961 1.53724 1.53791 1.54106 1.55244 1.55557 1.55938 1.56314 1.56756 1.57013 1.58137 1.59098 1.59522 1.59993 1.60716 1.61356 1.61568 1.61679 1.63012 1.64182 1.65550 1.66258 1.66827 1.67891 1.68469 1.68756 1.69525 1.70440 1.72172 1.72687 1.73747 1.74170 1.75903 1.76710 1.76969 1.79209 1.80060 1.80598 1.83308 1.83909 1.84755 1.86360 1.86808 1.87406 1.88840 1.89322 1.90407 1.92729 1.93417 1.94242 1.94957 1.96387 1.97558 1.98060 1.99696 2.00128 2.01603 2.03658 2.04238 2.06551 2.08608 2.09923 2.10419 2.10700 2.11516 2.13019 2.14446 2.15351 2.15643 2.16686 2.18517 2.19812 2.21387 2.21906 2.22387 2.23977 2.24431 2.25629 2.26218 2.26984 2.27867 2.29396 2.31260 2.32723 2.33362 2.34097 2.35182 2.39150 2.43044 2.45565 2.55220 2.60144 2.64020 2.67452 2.69356 2.70370 2.71679 2.72420 2.73684 2.74228 2.74941 2.76196 2.76606 2.77724 2.78943 2.79291 2.79939 2.80344 2.81947 2.83838 2.84138 2.85001 2.85729 2.86203 2.86594 2.87701 2.89359 2.90732 2.92850 2.96754 2.97607 2.98822 3.01404 3.02132 3.03999 3.06610 3.09348 3.13410 3.14597 3.15459 3.15830 3.16446 3.17632 3.18307 3.18809 3.20263 3.20490 3.22512 3.22861 3.23956 3.24252 3.25961 3.26565 3.27073 3.27892 3.28997 3.29377 3.29723 3.30630 3.31809 3.32865 3.34002 3.34060 3.35610 3.36066 3.36519 3.37331 3.37638 3.38651 3.39038 3.39852 3.40548 3.40908 3.41441 3.41864 3.42393 3.42452 3.43356 3.43628 3.43960 3.44564 3.44662 3.45097 3.45486 3.45983 3.46782 3.46862 3.47306 3.48159 3.48466 3.49077 3.49397 3.49605 3.50340 3.51140 3.51654 3.52889 3.53301 3.54159 3.55503 3.55806 3.56260 3.57330 3.58066 3.58469 3.59985 3.60743 3.61375 3.63229 3.63998 3.67068 3.67243 3.73729 3.77961 3.80502 3.80868 3.81985 3.83146 3.85264 3.87130 3.92262 3.93820 3.94762 3.95262 3.97142 3.98564 3.99392 4.00548 4.01855 4.02250 4.03121 4.04496 4.04782 4.06176 4.07697 4.07941 4.08780 4.09606 4.10834 4.11251 4.12494 4.13357 4.14859 4.15105 4.16154 4.16873 4.17236 4.17394 4.18045 4.19679 4.20288 4.20974 4.23718 4.23989 4.25303 4.26476 4.26919 4.28280 4.29198 4.30138 4.32063 4.33064 4.33817 4.34876 4.35115 4.35392 4.36056 4.36923 4.38001 4.38574 4.39299 4.40555 4.42545 4.44001 4.44953 4.59224 4.61173 4.62123 4.62713 4.63416 4.63706 4.65787 4.67655 4.69038 4.70444 4.71217 4.72305 4.73278 4.73608 4.73773 4.74648 4.75436 4.75645 4.76980 4.77267 4.79117 4.80609 4.80697 4.81895 4.83080 4.83425 4.85251 4.85881 4.85903 4.86146 4.87105 4.88065 4.89180 4.89496 4.89968 4.93179 4.93585 4.94437 4.96975 4.97899 4.99533 5.02338 5.04159 5.04324 5.05844 5.06143 5.07358 5.08496 5.09006 5.10993 5.11774 5.12200 5.12368 5.12947 5.13436 5.13792 5.14597 5.15296 5.15937 5.15984 5.17246 5.18454 5.19050 5.19487 5.19659 5.20401 5.21180 5.21535 5.22143 5.22557 5.23566 5.24215 5.25187 5.25803 5.26397 5.26684 5.27429 5.27665 5.28179 5.28692 5.28947 5.29992 5.30609 5.31021 5.31381 5.32172 5.32879 5.33757 5.34349 5.35402 5.35643 5.36739 5.37579 5.38094 5.38622 5.39140 5.39503 5.40706 5.41026 5.42320 5.43131 5.43561 5.44404 5.44518 5.44883 5.45399 5.45579 5.46536 5.46937 5.47452 5.47590 5.48371 5.49856 5.50015 5.51084 5.51468 5.51723 5.52960 5.53260 5.54151 5.54272 5.54423 5.55002 5.55978 5.57274 5.58058 5.58204 5.58390 5.58698 5.59163 5.59539 5.60039 5.60277 5.60508 5.60922 5.61668 5.62322 5.62833 5.63644 5.64333 5.65582 5.66308 5.67707 5.68328 5.71371 5.72044 5.73789 5.74030 5.74393 5.74729 5.75337 5.75679 5.77054 5.78227 5.79255 5.80360 5.82650 5.82970 5.84330 5.85118 5.86179 5.86692 5.88477 5.89953 5.91818 5.92855 5.93320 5.95353 5.99232 6.14975 6.49778 6.54273 6.57509 6.58663 6.60513 6.61988 6.64624 6.65040 6.65396 6.68074 6.68088 6.70505 6.72881 6.76485 6.78078 6.78872 6.84826 6.85858 6.89542 6.91561 6.92511 6.92728 6.93204 6.95089 6.95952 6.97322 6.98532 6.99609 7.00034 7.01135 7.01324 7.01690 7.02072 7.02767 7.03602 7.04483 7.05556 7.06018 7.07087 7.07130 7.07568 7.08421 7.09391 7.10740 7.11375 7.12331 7.14100 7.14295 7.14814 7.16290 7.18163 7.26150 7.34535 7.37734 7.40403 7.45448 7.48280 7.65548 8.07296 8.08566 14.33302 14.34960 14.35451 14.36080 14.36413 14.37397 14.38039 14.38499 14.39020 14.39228 14.39418 14.39647 14.39916 14.40192 14.40568 14.41013 14.41367 14.41710 14.42213 14.42393 14.42976 14.43652 14.43806 14.44244 14.44371 14.44539 14.44628 14.44940 14.45479 14.45692 14.46272 14.46408 14.46884 14.47287 14.47702 14.47932 14.48103 14.48289 14.48784 14.49835 14.51242 14.52063 14.52713 14.55062 14.60118 14.65137 14.65525 14.65639 14.66184 14.66773 14.67212 14.67723 14.67865 14.68174 14.68468 14.68652 14.69510 14.70860 14.71075 14.81076 14.90208 14.98830 15.02025 15.03150 15.03165 15.03555 15.03939 15.04255 15.06609 15.06803 15.07764 15.08290 15.09298 15.10072 15.10136 16.04457 19.35351 19.37294 19.38040 19.39762 19.40483 19.40732 19.44658 19.45705 19.48015 19.53060 19.54210 19.58385 19.64294 19.67017 19.68471 50.00212 50.01387 50.02615 50.02840 50.03637 50.04180 50.04330 50.04462 50.05602 50.06370 50.06930 50.09101 50.09492 50.10716 50.21748 66.99159 67.05992 67.08606 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 1.333347 -0.533898 -0.523893 -0.445910 -1.244137 0.313437 0.403980 -0.758908 0.486135 -0.838568 0.551133 0.260141 0.614383 -0.659027 0.344716 -0.805769 0.431670 -0.625899 0.274329 0.340687 -0.650528 0.329792 0.320766 -0.860312 0.530060 0.385120 -0.561970 0.309380 0.257696 -0.720567 0.273485 0.435908 -0.661485 0.344161 0.311623 -0.721799 0.364335 0.364759 -0.719747 0.481028 0.265817 -0.588822 0.296477 0.300949 -0.731422 0.272122 0.502413 0.431824 0.520987 -0.00000 -2.2677 -1.2973 2.5685 3.6637 -109.4341 -129.1278 -114.2701 -13.8944 1.8789 -3.5266 8.1765 -11.5172 3.3406 -13.8944 1.8789 -3.5266 76.0747 45.6973 29.2475 -34.8509 -21.9224 -49.0638 -67.6654 -53.8346 44.0122 8.9220 -4765.3220 -2720.6202 -1322.8942 -278.9507 -33.4005 -207.0139 92.0006 77.9166 -88.6634 -1430.2926 -984.7945 -670.0602 -25.4725 -50.3946 -27.9533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9492359 RMSD=2.553e-09 Dipole=1.3594893,0.4783441,0.0253251 Quadrupole=2.4440817,-9.232371,6.7882894,-5.0636206,-1.6464351,8.7614545 PG=C01 [X(B1F3H30O15)] 0 -0.0231061225 1.233207013 -0.7354013 0 -0.1681676858 0.2656556427 -1.8110055247 0 0.2310575143 2.4834369449 -1.3325938185 0 -1.258673857 1.2786433885 -0.0454754947 0 1.0156245042 0.8328679802 0.182573341 0 -0.7282231644 -1.5438845997 -1.7384633867 0 -1.9036748758 -2.7991475261 -0.2857622814 0 1.8917804936 -3.1165974671 -1.2899824592 0 2.4089647276 -2.4535433254 -1.8250551345 0 -0.7240046712 -2.5585008331 2.3577008098 0 0.1368209348 -2.3003318968 1.8765868502 0 2.3293780629 -3.9670652193 -1.3924738219 0 -1.4817693373 -2.6868387506 1.5959476372 0 -0.8540665709 -2.5004142677 -1.6543238688 0 0.0494387515 -2.8600120652 -1.5939514604 0 -2.3986890786 -2.7971079375 0.5685029726 0 -2.9356698569 -1.9671459871 0.5593566553 0 1.2753891863 0.3379392172 -4.1105200743 0 0.8229423961 0.1411294728 -4.9368313901 0 0.6007805643 0.3153581308 -3.4055385907 0 3.1580023071 -1.2103262447 -2.6187115259 0 3.4173686673 -0.4780862458 -2.0293693737 0 2.5965518716 -0.7927281113 -3.2945773245 0 1.3652867883 -1.7850920928 1.0899225493 0 1.208472252 -0.8872113492 0.7323008089 0 1.6228961306 -2.3367366484 0.3242254064 0 -1.9302173444 2.9432932024 2.1840597632 0 -1.0530473297 2.6557597838 2.4981402422 0 -1.8802467007 2.7872873954 1.2308162172 0 -3.5234254098 1.0001361618 3.0898791782 0 -4.2650068416 1.2730749038 3.6383722536 0 -3.0406923971 1.8215879979 2.809238563 0 -3.5277701062 -0.3432384481 0.585682472 0 -3.7000216055 0.0510108385 1.4594070299 0 -2.8374237726 0.2155296076 0.2002915722 0 -1.2250547259 -0.4559886346 3.7632636392 0 -2.1035443929 -0.0424927999 3.6557272099 0 -0.5835847302 0.2303163976 3.4969112342 0 0.4686236028 1.5592751258 2.7431229045 0 0.7387985302 1.3225097616 1.8214953488 0 1.2654643659 1.8411901221 3.2029635221 0 2.4783961146 2.6616979208 -2.9986134535 0 2.169275519 2.0019324202 -3.6432794276 0 1.6678260002 2.9358242189 -2.5419826611 0 3.4930183921 1.1505375173 -1.078353757 0 4.319256917 1.4483660402 -0.6853835463 0 1.9115869818 0.9962284322 -0.1765425712 0 3.2557868906 1.7968747115 -1.7994951719 0 -0.9687970715 -1.7722719057 2.9530688807