Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF31 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:1.2469,-1.1305,-1.2834;2.6183,-1.0863,-.9778;1.0897,-.8503,-2.6615;.7561,-2.4346,-1.0448;.4957,-.1921,-.4658;-1.0723,-2.3066,-3.609;-2.8423,.52,.8626;-2.0976,.7554,-.7142;-1.2188,.3262,-.6884;-3.1202,-2.2536,1.0274;-3.224,-2.1366,-.0029;-1.9094,1.7029,-.8135;-3.1646,-1.2902,1.4238;-1.365,-2.8764,-2.8939;-.6021,-2.9126,-2.3016;-3.1601,.1456,1.7134;-2.5318,.4592,2.3913;2.6023,2.512,1.5324;2.8281,1.5524,1.7128;3.3336,3.0373,1.8626;1.4774,2.3663,-.9163;2.0397,2.1514,-1.6958;2.0508,2.5278,-.1401;-3.3172,-1.7566,-1.4198;-2.6597,-2.2036,-2.003;-3.1127,-.8102,-1.463;3.1055,-.0136,1.9089;2.2592,-.4062,2.2052;3.2656,-.4309,1.0549;-1.1128,1.0554,3.3412;-.7445,1.9079,2.9639;-1.2248,1.1876,4.2846;-.7899,-3.1377,1.557;-.2853,-2.3859,1.9431;-.3024,-3.3576,.7565;.4972,-.8421,2.1828;.4249,-.5568,1.2445;-.0448,-.2159,2.7039;2.8738,1.3786,-3.0023;3.6377,.9173,-2.6462;2.2509,.6635,-3.1918;-.9385,3.3466,-.4939;-.0361,3.0942,-.7982;-1.1569,4.1783,-.9179;-.0769,3.1705,2.2662;.8668,3.006,2.0973;.858,.7121,-.5752;-.4745,3.3434,1.397;-2.2014,-2.6533,1.2371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372158/Gau-292879.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372158/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF31/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/ CONF31 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 5 5 5 6 7 7 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 18 19 21 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 9 37 47 14 8 16 9 12 11 13 49 24 42 16 15 25 17 30 19 20 23 46 27 22 23 43 47 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 48 46 48 1.4057 1.415 1.4137 1.4537 1.8049 1.7501 0.9802 0.96 1.7597 0.9823 0.9783 0.9711 1.0421 1.0427 1.0237 1.47 1.9356 1.4647 0.9665 1.7096 0.976 1.8087 1.0023 0.9591 1.7611 1.8907 1.6024 0.9849 0.9785 1.6836 1.799 1.732 0.986 0.9692 0.9788 0.9639 1.8153 1.0025 0.9592 1.7785 1.5895 0.9843 0.9628 1.5262 1.7473 0.9834 0.9784 0.9608 0.9671 0.9852 0.9588 1.947 0.9728 0.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 1 9 9 37 8 7 7 9 11 11 13 8 6 6 15 7 7 13 19 19 19 20 20 23 22 22 22 23 23 43 18 11 11 25 19 19 28 27 17 17 17 31 31 32 34 34 35 33 28 28 28 34 34 37 22 22 40 12 12 12 43 43 44 21 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 28 30 30 30 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 43 45 45 45 3 4 5 4 5 5 9 37 47 37 47 47 16 9 12 12 13 49 49 42 15 25 25 13 17 17 20 23 46 23 46 46 23 43 47 43 47 47 21 25 26 26 28 29 29 36 31 32 38 32 38 38 35 49 49 36 34 37 38 37 38 38 40 41 41 43 44 48 44 48 48 42 46 48 48 108.2927 109.3279 111.191 107.9723 111.2581 108.7298 127.3606 115.8525 109.9826 98.1595 94.1495 108.4331 164.5732 107.3224 107.7084 104.8762 105.5398 109.6195 108.7311 155.3507 103.7738 112.6737 107.0487 101.7376 105.7141 117.0191 106.8936 104.486 113.7772 124.1155 116.9957 89.6563 109.2259 131.5411 98.3987 113.5622 101.7193 94.2864 159.2928 114.2453 106.3802 105.9957 106.2198 110.0876 103.7776 158.7166 111.7709 118.0612 92.7127 107.209 104.6192 121.4068 103.9432 108.2994 111.5041 163.373 130.4292 90.769 112.1739 95.31 112.983 106.3689 108.5167 99.6436 103.2784 101.004 123.324 106.1734 107.1135 94.6626 119.0255 162.9086 110.4465 111.237 105.7773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 10 10 16 18 21 14 30 5 30 18 5 42 10 5 10 10 16 18 21 14 30 5 30 18 5 42 10 9 11 13 17 19 22 25 31 37 38 46 47 48 49 9 11 13 17 19 22 25 31 37 38 46 47 48 49 8 24 16 30 27 39 24 45 36 36 45 21 45 33 8 24 16 30 27 39 24 45 36 36 45 21 45 33 6 1 1 1 3 1 5 1 7 8 4 2 2 3 6 1 1 1 3 1 5 1 7 8 4 2 2 3 -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 -2 190.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5734 172.1229 168.1011 175.6253 165.8303 172.6488 174.452 187.6327 169.2847 171.4157 180.1865 165.3375 177.7518 183.7894 188.2767 171.8606 175.6849 181.4723 178.7058 180.9677 181.2338 177.0855 176.7046 184.0288 174.9183 178.1164 175.9525 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 9 9 9 37 37 37 1 1 1 9 9 9 47 47 47 16 16 8 8 7 9 11 11 49 49 13 13 49 49 11 11 13 13 8 8 8 6 6 15 15 7 7 7 13 13 13 20 20 23 23 46 46 19 20 46 19 19 20 20 23 23 23 23 43 43 47 47 22 43 47 22 23 47 19 29 27 27 27 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 49 33 33 33 12 44 48 12 12 43 43 44 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 27 27 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 34 34 34 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 8 8 16 16 12 12 16 16 16 16 24 24 24 24 33 33 33 33 42 42 42 24 24 24 24 30 30 30 30 30 30 27 27 27 27 27 27 23 23 23 45 45 45 45 45 45 39 39 39 39 39 39 23 23 23 43 43 43 28 28 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 34 34 36 36 36 43 43 43 45 45 45 45 45 45 9 37 47 9 37 47 9 37 47 7 12 7 12 7 12 22 23 43 22 23 43 22 23 43 28 34 38 28 34 38 28 34 38 9 12 13 17 42 42 7 17 7 17 25 26 25 26 34 35 34 35 43 44 48 11 26 11 26 31 32 38 31 32 38 28 29 28 29 28 29 21 21 21 31 48 31 48 31 48 40 41 40 41 40 41 18 18 18 42 42 42 36 36 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 36 36 28 37 38 21 21 21 31 46 31 46 31 46 168.0873 -67.2767 56.0948 47.2874 171.9234 -64.7051 -71.4964 53.1395 176.511 129.1346 -119.4006 -4.1527 107.3121 -112.8814 -1.4166 10.8363 -101.0116 143.6336 -120.3785 127.7735 12.4187 139.6757 27.8278 -87.527 69.4836 -60.8798 -177.6756 -151.6081 78.0285 -38.7673 -53.2866 176.35 59.5542 -42.7029 -155.154 -22.3889 100.3263 75.6379 -38.4549 -25.0912 -137.5919 89.6861 -22.8145 131.9701 16.9277 17.2373 -97.8051 106.5632 -6.3297 -7.0391 -119.932 58.4282 177.5464 -39.7712 -145.8363 -31.7947 -33.8544 80.1871 29.0317 155.4706 -76.4435 136.5376 -97.0235 31.0623 139.0161 -110.1538 -87.8974 22.9327 6.8178 117.6479 69.9827 -167.5005 -44.5288 4.6367 -112.6508 -122.6681 120.0445 109.1027 -8.1847 26.5917 132.2509 -170.9761 -65.3169 -75.7652 29.894 -141.9266 61.395 -38.6105 149.4695 -60.4926 44.2751 55.9442 -60.1355 110.2763 12.6321 -95.4167 156.7704 -38.1201 61.9087 44.3124 -150.5781 -50.5493 -77.4621 87.6474 -172.3238 -124.2964 -8.4833 102.797 -141.3899 -26.8404 88.9727 59.3 -59.3802 -107.2194 -11.6593 98.6361 -67.5226 162.2771 39.9688 -8.0774 107.0084 -109.5598 5.526 139.6962 -105.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2138.9090762523 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.33D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 33 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00201 0.00240 0.00394 0.00414 0.00429 0.00470 0.00531 0.00567 0.00743 0.00767 0.00863 0.00885 0.00935 0.01071 0.01107 0.01302 0.01425 0.01527 0.01569 0.01843 0.01930 0.02197 0.02295 0.02427 0.02503 0.02709 0.02812 0.02986 0.03067 0.03296 0.03348 0.03446 0.03519 0.03683 0.03834 0.03849 0.03872 0.04038 0.04198 0.04250 0.04400 0.04532 0.04568 0.04743 0.04811 0.04919 0.04933 0.05095 0.05239 0.05282 0.05405 0.05430 0.05556 0.05666 0.05779 0.05844 0.05978 0.06067 0.06179 0.06223 0.06281 0.06540 0.06677 0.06800 0.06989 0.07085 0.07192 0.07285 0.07453 0.07501 0.07765 0.07893 0.07993 0.08334 0.08446 0.08732 0.09050 0.09282 0.09414 0.09542 0.09792 0.09911 0.10209 0.10686 0.11086 0.11277 0.11445 0.12136 0.12490 0.12793 0.12963 0.13971 0.14370 0.14816 0.15131 0.15483 0.15978 0.16574 0.16891 0.18587 0.24746 0.27162 0.30709 0.31646 0.38001 0.38649 0.39801 0.40655 0.40994 0.41824 0.42327 0.43428 0.43752 0.44698 0.45694 0.47153 0.48356 0.48803 0.49027 0.49601 0.49847 0.50339 0.50681 0.50949 0.51357 0.51643 0.52825 0.53911 0.54031 0.54548 0.55023 0.55305 0.55435 0.55658 0.55691 0.55909 0.58493 0.61289 1.34755 3.67336 -4.65861364e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.67094 2.70029 2.70325 2.73427 3.31840 3.38355 1.85411 1.81864 3.38116 1.85667 1.86146 1.84013 1.96488 1.94355 1.94482 2.82596 3.65063 2.88814 1.83538 3.31751 1.84572 3.47501 1.89495 1.81798 3.41396 3.54350 3.09013 1.85990 1.84903 3.26153 3.40550 3.31429 1.86008 1.84386 1.84710 1.83507 3.55457 1.88467 1.81779 3.46007 3.11303 1.85869 1.83353 2.88603 3.39412 1.85844 1.84636 1.81773 1.84136 1.86458 1.81804 3.62338 1.84430 1.84019 1.88706 1.91023 1.94746 1.87103 1.94977 1.89655 2.22282 1.97741 1.91863 1.67557 1.70522 1.93557 2.85578 1.87199 1.95062 1.81666 1.82738 1.89586 1.87261 2.67981 1.83093 2.08479 1.85625 1.78837 1.84074 2.10099 1.86747 1.81437 1.95417 2.20813 2.07292 1.51865 1.90707 2.24021 1.76165 2.02932 1.78308 1.61138 2.71222 2.00364 1.86034 1.84878 1.87248 1.95033 1.80760 2.70077 1.92438 2.11713 1.56962 1.87199 1.73702 2.19882 1.79968 1.88904 1.92288 2.79001 2.18824 1.54748 2.01251 1.67752 2.01131 1.85400 2.13854 1.76823 1.84606 1.84889 2.17671 1.72902 1.87021 1.64101 2.11359 2.78964 2.01687 2.05525 1.85662 3.29367 3.07806 2.98585 2.90595 3.04744 2.85134 2.96977 2.99938 3.31726 2.90847 3.02973 3.16741 2.91073 3.09028 3.19513 3.29687 2.97900 3.03698 3.20645 3.01617 3.21168 3.15661 3.01744 3.05938 3.18150 3.04336 3.09389 3.06022 3.11434 -1.10651 1.06990 0.99959 3.06192 -1.04485 -1.06107 1.00126 -3.10551 2.11794 -2.13997 -0.08956 1.93572 -2.03646 -0.01119 0.23238 -1.73908 2.49169 -2.08755 2.22416 0.17175 2.46389 0.49242 -1.55999 1.21790 -0.96861 -3.05154 -2.70637 1.39030 -0.69262 -0.91645 -3.10296 1.09730 -0.87494 -2.85556 -0.30897 1.90350 1.45169 -0.56306 -0.43608 -2.42326 1.52528 -0.46190 2.37459 0.36104 0.41775 -1.59579 1.90637 -0.03059 -0.03416 -1.97112 0.92066 3.09915 -0.76985 -2.79281 -0.81128 -0.76623 1.21530 0.35288 2.57215 -1.37588 2.24748 -1.81643 0.51872 2.21624 -2.12132 -1.68662 0.25900 -0.10384 1.84178 1.19045 -2.92898 -0.76257 0.30637 -1.95788 -1.90139 2.11755 2.10675 -0.15749 0.02848 2.01047 2.88395 -1.41724 -1.77858 0.20342 -2.43593 1.14366 -0.58040 2.58978 -1.08765 0.74119 1.09001 -0.97489 1.77809 0.09292 -1.78064 2.74360 -0.61618 1.13793 0.82151 -2.53827 -0.78417 -1.25963 1.66378 -2.86530 -2.16532 0.00880 1.73398 -2.37509 -0.56776 1.60635 0.84494 -1.19213 -1.71098 -0.09285 1.84750 -1.13111 2.79466 0.62509 -0.22844 1.96329 -2.08028 0.11145 2.26552 -1.82593 0.00006 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00011 0.00003 0.00000 0.00002 0.00003 0.00003 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00004 -0.00009 0.00018 -0.00001 -0.00002 -0.00029 -0.00001 -0.00003 -0.00001 -0.00002 0.00011 0.00001 0.00001 -0.00009 -0.00041 -0.00001 0.00027 0.00001 0.00007 0.00002 -0.00001 0.00032 -0.00004 -0.00024 -0.00002 -0.00002 -0.00003 0.00035 0.00007 -0.00006 -0.00002 -0.00003 0.00001 0.00014 -0.00000 -0.00000 0.00007 -0.00008 0.00001 0.00001 -0.00001 -0.00036 0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00007 -0.00001 -0.00004 -0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00023 -0.00017 -0.00001 -0.00000 -0.00006 0.00002 0.00027 0.00002 -0.00001 0.00006 -0.00004 -0.00005 0.00004 0.00027 0.00010 0.00020 0.00017 -0.00012 -0.00001 -0.00019 0.00004 -0.00000 0.00012 -0.00014 -0.00018 0.00021 -0.00008 0.00005 0.00013 -0.00002 -0.00017 0.00012 -0.00007 -0.00021 -0.00006 0.00007 0.00010 -0.00019 -0.00013 0.00025 -0.00011 0.00001 0.00028 -0.00008 0.00025 -0.00029 -0.00007 0.00006 -0.00010 0.00050 0.00031 -0.00004 -0.00009 -0.00018 -0.00011 -0.00003 0.00024 0.00018 -0.00014 -0.00027 0.00012 0.00013 -0.00005 -0.00009 0.00006 0.00025 -0.00027 -0.00009 0.00000 0.00001 0.00003 -0.00000 -0.00002 0.00003 -0.00028 -0.00009 0.00037 0.00010 -0.00034 0.00001 0.00015 -0.00011 -0.00007 0.00010 0.00004 0.00009 -0.00004 -0.00002 -0.00012 -0.00014 0.00012 -0.00011 -0.00018 0.00015 -0.00000 0.00019 0.00021 0.00014 0.00016 0.00005 0.00012 0.00014 0.00003 0.00017 0.00019 0.00008 -0.00015 -0.00014 -0.00011 -0.00009 -0.00012 -0.00011 0.00030 0.00038 0.00041 0.00008 0.00016 0.00018 0.00014 0.00022 0.00024 0.00003 -0.00030 -0.00008 0.00021 -0.00013 0.00010 0.00017 -0.00016 0.00006 0.00013 0.00005 -0.00000 -0.00028 -0.00023 -0.00029 -0.00013 0.00006 -0.00018 0.00001 0.00022 0.00028 0.00022 0.00027 -0.00024 -0.00016 -0.00021 -0.00013 0.00021 -0.00005 0.00031 -0.00108 -0.00125 -0.00070 -0.00087 0.00044 0.00020 0.00009 0.00020 -0.00003 -0.00014 0.00035 0.00017 0.00019 0.00001 0.00045 0.00028 0.00082 0.00076 0.00064 -0.00056 -0.00022 -0.00062 -0.00028 -0.00049 -0.00016 -0.00063 -0.00060 -0.00052 -0.00049 -0.00041 -0.00038 -0.00089 -0.00080 -0.00084 -0.00009 -0.00025 -0.00038 -0.00051 -0.00027 0.00003 0.00026 0.00033 -0.00025 0.00033 -0.00005 -0.00016 0.00042 0.00004 -0.00010 0.00048 0.00011 -0.00011 -0.00034 0.00011 -0.00012 0.00033 0.00011 0.00058 0.00070 -0.00042 -0.00056 -0.00072 0.00042 0.00050 0.00049 0.00013 -0.00036 0.00041 -0.00008 0.00050 0.00001 0.00011 0.00002 0.00019 -0.00013 -0.00003 0.00026 -0.00008 -0.00000 -0.00027 0.00002 0.00003 0.00001 0.00006 -0.00004 0.00008 0.00007 -0.00020 0.00017 0.00004 0.00015 0.00001 0.00001 -0.00002 0.00002 0.00020 -0.00010 0.00031 0.00006 0.00001 -0.00034 -0.00005 -0.00025 0.00006 0.00002 -0.00001 0.00002 0.00037 0.00011 0.00002 0.00007 -0.00003 0.00004 -0.00000 -0.00035 -0.00023 -0.00021 0.00001 -0.00000 0.00002 0.00005 0.00003 0.00019 0.00005 0.00008 0.00012 -0.00006 -0.00010 0.00006 0.00004 -0.00005 -0.00003 0.00012 0.00006 0.00008 -0.00015 -0.00014 -0.00008 -0.00013 0.00003 -0.00003 0.00016 0.00000 0.00005 0.00011 0.00015 0.00005 -0.00024 -0.00021 0.00012 0.00049 0.00005 -0.00009 -0.00004 0.00003 0.00003 -0.00001 -0.00035 0.00033 -0.00013 0.00014 -0.00007 -0.00002 -0.00007 0.00026 -0.00006 -0.00005 -0.00032 0.00013 0.00017 0.00004 0.00002 0.00006 -0.00018 0.00006 0.00010 -0.00006 0.00025 0.00002 -0.00003 -0.00001 -0.00006 -0.00022 0.00009 -0.00024 0.00018 -0.00006 0.00025 -0.00017 0.00027 0.00007 -0.00008 -0.00008 0.00006 0.00009 0.00001 -0.00005 0.00022 -0.00006 -0.00004 -0.00002 -0.00001 0.00026 -0.00028 -0.00015 0.00057 -0.00007 -0.00031 -0.00022 0.00036 0.00005 -0.00030 -0.00011 0.00020 0.00008 0.00024 0.00006 0.00027 -0.00018 0.00003 0.00041 0.00002 0.00018 0.00004 -0.00019 -0.00036 -0.00016 -0.00043 0.00024 0.00047 0.00042 0.00012 0.00036 0.00031 0.00006 0.00030 0.00025 0.00027 0.00025 0.00001 -0.00001 0.00016 0.00015 -0.00047 -0.00000 -0.00017 -0.00031 0.00015 -0.00001 -0.00041 0.00006 -0.00010 -0.00007 -0.00002 -0.00006 0.00002 0.00007 0.00003 -0.00019 -0.00014 -0.00018 0.00033 0.00043 -0.00029 0.00022 0.00016 0.00031 -0.00000 -0.00028 0.00014 -0.00014 -0.00033 -0.00032 -0.00042 -0.00041 0.00036 0.00008 0.00016 -0.00011 -0.00028 -0.00019 -0.00036 0.00015 0.00013 0.00020 0.00019 -0.00016 0.00014 -0.00017 -0.00025 0.00005 -0.00026 -0.00017 -0.00007 -0.00024 -0.00014 -0.00031 -0.00022 0.00036 0.00037 0.00041 0.00013 0.00005 0.00012 0.00004 0.00004 -0.00004 -0.00078 -0.00028 -0.00095 -0.00044 -0.00078 -0.00027 -0.00001 -0.00032 -0.00030 -0.00034 -0.00017 -0.00024 0.00075 0.00066 -0.00089 -0.00044 -0.00027 -0.00019 0.00013 -0.00002 -0.00020 0.00012 -0.00003 -0.00035 -0.00003 -0.00018 0.00018 0.00018 -0.00006 -0.00006 -0.00004 -0.00005 -0.00041 -0.00050 0.00093 0.00048 0.00033 0.00015 0.00016 0.00009 -0.00009 0.00009 -0.00017 0.00002 -0.00026 -0.00007 0.00008 0.00002 0.00020 -0.00017 -0.00012 0.00044 -0.00008 -0.00002 -0.00055 0.00001 0.00000 0.00000 0.00004 0.00007 0.00008 0.00008 -0.00029 -0.00025 0.00003 0.00042 0.00002 0.00008 -0.00000 0.00001 0.00052 -0.00014 0.00007 0.00004 -0.00001 -0.00037 0.00030 -0.00017 -0.00000 0.00000 -0.00004 0.00003 0.00051 0.00011 0.00002 0.00014 -0.00011 0.00006 0.00001 -0.00035 -0.00059 -0.00015 0.00000 0.00001 0.00003 0.00005 0.00002 0.00025 0.00004 0.00004 0.00010 -0.00006 -0.00006 0.00002 0.00006 -0.00007 0.00020 -0.00005 0.00005 0.00008 -0.00020 -0.00012 0.00019 -0.00011 0.00002 0.00003 0.00012 -0.00005 0.00009 0.00037 0.00026 0.00025 -0.00006 -0.00033 0.00011 0.00031 0.00009 -0.00009 0.00008 -0.00011 -0.00015 0.00020 -0.00043 0.00037 0.00000 0.00011 -0.00024 0.00010 -0.00013 0.00005 -0.00012 0.00002 -0.00022 -0.00006 0.00004 0.00029 -0.00010 0.00006 0.00009 -0.00001 0.00035 -0.00035 0.00018 0.00008 -0.00013 0.00048 0.00025 -0.00026 -0.00000 -0.00042 0.00007 -0.00009 0.00049 0.00002 0.00014 -0.00020 0.00004 0.00004 0.00001 -0.00000 0.00007 0.00020 -0.00005 -0.00016 -0.00004 -0.00001 0.00002 0.00026 -0.00030 -0.00011 0.00029 -0.00016 0.00006 -0.00012 0.00002 0.00006 -0.00014 -0.00022 0.00013 0.00017 0.00028 0.00015 0.00023 -0.00020 -0.00009 0.00027 0.00014 0.00007 -0.00015 -0.00004 -0.00036 0.00004 -0.00022 0.00038 0.00063 0.00048 0.00025 0.00050 0.00034 0.00023 0.00048 0.00033 0.00012 0.00011 -0.00009 -0.00010 0.00004 0.00004 -0.00016 0.00038 0.00024 -0.00024 0.00031 0.00017 -0.00026 0.00028 0.00014 -0.00003 -0.00032 -0.00014 0.00023 -0.00005 0.00013 -0.00002 -0.00030 -0.00012 0.00046 0.00048 -0.00029 -0.00006 -0.00008 0.00002 -0.00013 -0.00022 -0.00004 -0.00013 -0.00011 -0.00005 -0.00020 -0.00015 0.00012 -0.00008 -0.00004 -0.00024 -0.00007 -0.00024 -0.00005 -0.00094 -0.00111 -0.00050 -0.00068 0.00028 0.00034 -0.00008 -0.00005 0.00001 -0.00041 0.00018 0.00009 -0.00005 -0.00013 0.00014 0.00006 0.00119 0.00113 0.00106 -0.00043 -0.00017 -0.00050 -0.00024 -0.00045 -0.00019 -0.00141 -0.00088 -0.00147 -0.00094 -0.00119 -0.00066 -0.00091 -0.00112 -0.00114 -0.00043 -0.00042 -0.00062 0.00025 0.00039 -0.00086 -0.00018 0.00005 -0.00044 0.00046 -0.00007 -0.00036 0.00054 0.00002 -0.00044 0.00045 -0.00007 0.00007 -0.00016 0.00005 -0.00018 0.00029 0.00006 0.00018 0.00020 0.00051 -0.00008 -0.00039 0.00056 0.00066 0.00058 0.00004 -0.00027 0.00025 -0.00005 0.00024 -0.00007 2.67101 2.70031 2.70345 2.73410 3.31828 3.38399 1.85403 1.81862 3.38061 1.85668 1.86146 1.84014 1.96492 1.94362 1.94490 2.82603 3.65034 2.88789 1.83541 3.31793 1.84574 3.47508 1.89495 1.81799 3.41448 3.54336 3.09020 1.85994 1.84902 3.26116 3.40580 3.31412 1.86008 1.84386 1.84706 1.83510 3.55509 1.88477 1.81781 3.46021 3.11292 1.85875 1.83354 2.88567 3.39352 1.85829 1.84636 1.81774 1.84139 1.86462 1.81806 3.62363 1.84435 1.84024 1.88717 1.91017 1.94740 1.87105 1.94983 1.89648 2.22302 1.97736 1.91868 1.67565 1.70501 1.93545 2.85597 1.87189 1.95064 1.81669 1.82749 1.89582 1.87270 2.68018 1.83118 2.08504 1.85618 1.78804 1.84085 2.10129 1.86755 1.81428 1.95425 2.20802 2.07277 1.51885 1.90664 2.24058 1.76166 2.02943 1.78284 1.61148 2.71208 2.00368 1.86021 1.84880 1.87226 1.95027 1.80764 2.70106 1.92429 2.11720 1.56971 1.87198 1.73736 2.19847 1.79986 1.88912 1.92275 2.79049 2.18849 1.54723 2.01251 1.67710 2.01138 1.85391 2.13903 1.76824 1.84620 1.84868 2.17675 1.72906 1.87021 1.64101 2.11366 2.78984 2.01682 2.05510 1.85659 3.29367 3.07808 2.98611 2.90565 3.04732 2.85163 2.96961 2.99944 3.31714 2.90849 3.02979 3.16727 2.91051 3.09041 3.19531 3.29715 2.97915 3.03721 3.20625 3.01608 3.21194 3.15675 3.01751 3.05923 3.18145 3.04299 3.09393 3.06000 3.11473 -1.10588 1.07038 0.99984 3.06242 -1.04450 -1.06084 1.00174 -3.10519 2.11806 -2.13986 -0.08965 1.93562 -2.03642 -0.01115 0.23222 -1.73871 2.49193 -2.08779 2.22447 0.17192 2.46362 0.49270 -1.55985 1.21786 -0.96893 -3.05168 -2.70614 1.39025 -0.69250 -0.91647 -3.10326 1.09718 -0.87448 -2.85508 -0.30926 1.90345 1.45162 -0.56304 -0.43621 -2.42348 1.52524 -0.46203 2.37448 0.36099 0.41755 -1.59594 1.90649 -0.03067 -0.03420 -1.97136 0.92059 3.09891 -0.76990 -2.79374 -0.81240 -0.76673 1.21462 0.35316 2.57249 -1.37596 2.24744 -1.81642 0.51832 2.21642 -2.12123 -1.68666 0.25887 -0.10370 1.84184 1.19164 -2.92786 -0.76151 0.30594 -1.95805 -1.90189 2.11731 2.10630 -0.15769 0.02707 2.00960 2.88247 -1.41818 -1.77977 0.20276 -2.43684 1.14255 -0.58154 2.58935 -1.08807 0.74057 1.09026 -0.97451 1.77723 0.09275 -1.78058 2.74316 -0.61572 1.13786 0.82115 -2.53773 -0.78415 -1.26007 1.66423 -2.86537 -2.16524 0.00864 1.73403 -2.37527 -0.56747 1.60641 0.84511 -1.19192 -1.71047 -0.09292 1.84711 -1.13054 2.79531 0.62568 -0.22840 1.96303 -2.08003 0.11140 2.26576 -1.82599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000017 0.001620 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.285026e-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 5 5 5 6 7 7 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 18 19 21 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 9 37 47 14 8 16 9 12 11 13 49 24 42 16 15 25 17 30 19 20 23 46 27 22 23 43 47 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 48 46 48 1.4134 1.4289 1.4305 1.4469 1.756 1.7905 0.9812 0.9624 1.7892 0.9825 0.985 0.9738 1.0398 1.0285 1.0292 1.4954 1.9318 1.5283 0.9712 1.7555 0.9767 1.8389 1.0028 0.962 1.8066 1.8751 1.6352 0.9842 0.9785 1.7259 1.8021 1.7538 0.9843 0.9757 0.9774 0.9711 1.881 0.9973 0.9619 1.831 1.6473 0.9836 0.9703 1.5272 1.7961 0.9834 0.9771 0.9619 0.9744 0.9867 0.9621 1.9174 0.976 0.9738 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 1 9 9 37 8 7 7 9 11 11 13 8 6 6 15 7 7 13 19 19 19 20 20 23 22 22 22 23 23 43 18 11 11 25 19 19 28 27 17 17 17 31 31 32 34 34 35 33 28 28 28 34 34 37 22 22 40 12 12 12 43 43 44 21 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 28 30 30 30 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 43 45 45 45 3 4 5 4 5 5 9 37 47 37 47 47 16 9 12 12 13 49 49 42 15 25 25 13 17 17 20 23 46 23 46 46 23 43 47 43 47 47 21 25 26 26 28 29 29 36 31 32 38 32 38 38 35 49 49 36 34 37 38 37 38 38 40 41 41 43 44 48 44 48 48 42 46 48 48 108.1207 109.448 111.581 107.2019 111.7133 108.6645 127.3581 113.2973 109.9291 96.0029 97.7017 110.8998 163.6241 107.2574 111.7624 104.0871 104.701 108.625 107.2924 153.5417 104.9043 119.4495 106.3551 102.4663 105.4668 120.3778 106.9979 103.956 111.9658 126.5167 118.7694 87.0123 109.267 128.3544 100.9353 116.2714 102.1627 92.325 155.3986 114.7998 106.5895 105.9273 107.2854 111.7455 103.5677 154.7425 110.2591 121.3028 89.9327 107.2569 99.5237 125.9831 103.114 108.2341 110.1729 159.8556 125.3769 88.6643 115.3084 96.1147 115.2394 106.2264 122.5291 101.3121 105.7712 105.9334 124.7166 99.0657 107.1549 94.0228 121.0997 159.8345 115.5582 117.7573 106.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 10 16 18 21 14 30 5 30 18 5 42 10 5 10 10 16 18 21 14 30 5 30 18 5 42 9 11 13 17 19 22 25 31 37 38 46 47 48 49 9 11 13 17 19 22 25 31 37 38 46 47 48 8 24 16 30 27 39 24 45 36 36 45 21 45 33 8 24 16 30 27 39 24 45 36 36 45 21 45 6 1 1 1 3 1 5 1 7 8 4 2 2 3 6 1 1 1 3 1 5 1 7 8 4 2 2 -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 -2 188.7134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3599 171.0768 166.4987 174.6053 163.3697 170.1554 171.8518 190.0649 166.6428 173.5905 181.4795 166.7725 177.0598 183.0676 188.8967 170.6839 174.0061 183.7158 172.814 184.0156 180.8607 172.8864 175.2895 182.2863 174.3715 177.267 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 9 9 9 37 37 37 1 1 1 9 9 9 47 47 47 16 16 8 8 7 9 11 11 49 49 13 13 49 49 11 11 13 13 8 8 8 6 6 15 15 7 7 7 13 13 13 20 20 23 23 46 46 19 20 46 19 19 20 20 23 23 23 23 43 43 47 47 22 43 47 22 23 47 19 29 27 27 27 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 49 33 33 33 12 44 48 12 12 43 43 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 27 27 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 34 34 34 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 8 8 16 16 12 12 16 16 16 16 24 24 24 24 33 33 33 33 42 42 42 24 24 24 24 30 30 30 30 30 30 27 27 27 27 27 27 23 23 23 45 45 45 45 45 45 39 39 39 39 39 39 23 23 23 43 43 43 28 28 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 34 34 36 36 36 43 43 43 45 45 45 45 45 9 37 47 9 37 47 9 37 47 7 12 7 12 7 12 22 23 43 22 23 43 22 23 43 28 34 38 28 34 38 28 34 38 9 12 13 17 42 42 7 17 7 17 25 26 25 26 34 35 34 35 43 44 48 11 26 11 26 31 32 38 31 32 38 28 29 28 29 28 29 21 21 21 31 48 31 48 31 48 40 41 40 41 40 41 18 18 18 42 42 42 36 36 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 36 36 28 37 38 21 21 21 31 46 31 46 31 178.4386 -63.3985 61.301 57.2724 175.4353 -59.8653 -60.795 57.3678 -177.9327 121.3489 -122.6114 -5.1314 110.9084 -116.6807 -0.641 13.3147 -99.6422 142.7635 -119.6081 127.435 9.8408 141.1703 28.2134 -89.3808 69.7803 -55.4973 -174.8403 -155.0637 79.6586 -39.6844 -52.5087 -177.7864 62.8707 -50.1303 -163.6113 -17.7029 109.0627 83.1759 -32.2608 -24.9855 -138.8425 87.3922 -26.4648 136.0538 20.686 23.9356 -91.4322 109.2269 -1.7528 -1.9573 -112.937 52.7499 177.5682 -44.1094 -160.0161 -46.4831 -43.9017 69.6314 20.2185 147.3734 -78.8322 128.7714 -104.0737 29.7207 126.9811 -121.5429 -96.6361 14.8399 -5.9495 105.5264 68.2078 -167.8185 -43.692 17.5535 -112.1781 -108.9415 121.3269 120.7079 -9.0238 1.6317 115.1917 165.238 -81.202 -101.9051 11.6549 -139.5686 65.5272 -33.2543 148.3835 -62.3179 42.4671 62.453 -55.8572 101.8771 5.3241 -102.023 157.1967 -35.3044 65.1985 47.0688 -145.4323 -44.9294 -72.1714 95.3274 -164.1696 -124.0635 0.5042 99.3495 -136.0829 -32.5305 92.0372 48.4115 -68.3038 -98.0317 -5.3197 105.8539 -64.8076 160.122 35.8153 -13.0885 112.4885 -119.1914 6.3856 129.805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0594979972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.454595 4.956045 6.199210 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:-.0254,1.888,.663;-.969,2.1692,1.677;-.0838,2.9398,-.3025;1.2915,1.8991,1.2215;-.2617,.5941,.06;2.6556,3.5289,-1.2609;1.6251,-2.2038,-1.3295;1.0132,-.6638,-2.0042;.6332,-.1475,-1.2563;3.7688,-1.3092,.3035;3.7773,-.5843,-.4419;.2576,-.8064,-2.6017;3.137,-2.0397,-.0501;3.0776,2.8773,-.6921;2.4413,2.7224,.0252;2.0842,-2.8749,-.778;1.3784,-3.3265,-.276;-3.7935,-.9799,.6614;-3.3014,-.6582,1.4737;-4.6883,-1.1953,.9415;-2.7121,.6321,-1.2537;-2.8892,1.6003,-1.261;-3.3242,.1966,-.6267;3.5835,.3512,-1.5923;3.4837,1.298,-1.3423;2.744,.0972,-2.0197;-2.3542,-.1077,2.6876;-1.5471,-.6591,2.6992;-2.0177,.7848,2.505;-.1802,-3.771,.5927;-.9693,-3.5066,.0431;-.3389,-4.6658,.908;2.5624,-.3463,2.338;1.7026,-.8198,2.4001;2.2968,.5702,2.162;.0426,-1.363,1.9813;-.0703,-.7673,1.207;-.0227,-2.2747,1.6362;-2.6626,3.3371,-1.1724;-3.1698,3.8951,-.5751;-1.7388,3.3941,-.8676;-1.6152,-1.0842,-2.9858;-2.0965,-.3536,-2.5297;-1.9877,-1.1612,-3.8695;-2.2218,-2.8491,-.8011;-2.8123,-2.2634,-.2905;-1.1491,.5772,-.3584;-2.0137,-2.377,-1.627;3.3331,-.9095,1.1458; 0.2324765 0.2068965 0.1641473 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.54D-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= 613 613 613 613 613 MxSgAt= 49 MxSgA2= 49. 1 -2.22007176e+00 -8.00161290e-01 -7.14177288e-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 -0.001961297 0.001050683 0.003057123 0.007589882 0.002522126 0.003630613 -0.000697945 0.003544261 -0.008107265 -0.005983693 -0.007006915 0.003299804 -0.002683330 0.002094860 0.002117039 0.001641520 0.001713097 -0.003252009 0.000972758 0.000982965 -0.001308152 -0.005009861 -0.002086942 -0.000018312 0.004531016 -0.001534815 -0.000389116 -0.002120087 -0.001173557 0.000624183 0.000443583 -0.000420778 0.002160551 0.000854394 0.002800152 -0.000296830 0.000551903 -0.002453316 -0.000638385 -0.003482320 -0.001380229 0.000471290 0.005192829 0.000309511 0.002815597 -0.002460743 0.000267759 0.001092398 0.001196639 0.001297877 0.001244636 -0.003263736 0.001511550 -0.000355177 0.001315719 -0.000692436 0.000642980 0.002455464 0.001858185 0.001263698 -0.001864747 -0.000488633 0.000007700 0.001214946 0.000987887 -0.000506253 0.001309621 0.000747865 0.000596366 -0.002231319 -0.000701544 -0.000089285 0.000399843 -0.000462806 -0.001494888 0.001221440 0.003504882 -0.000264951 0.000792610 0.000819318 0.001469846 -0.001666097 -0.001348372 0.001053492 0.000791464 -0.002712400 -0.004721047 -0.001196765 -0.002473392 -0.000928933 0.000074201 0.000623253 0.000966058 -0.000451895 0.000707389 0.003201489 -0.001185942 -0.001331857 0.001449073 0.001315972 0.001147354 0.000753098 0.003131231 -0.000816261 -0.003864638 0.001059886 -0.001855974 0.002114175 -0.000194962 0.001131497 -0.003605374 -0.000720809 0.000713165 0.000321174 -0.000753365 0.003199319 0.000040055 0.003260372 -0.001780280 0.000634902 -0.003050946 -0.004563429 -0.001018918 -0.002589647 -0.002612162 0.003254224 0.002620917 0.000093586 -0.001604382 -0.000896497 0.002960448 -0.001511491 -0.001108880 0.000228271 0.001079288 0.003536692 -0.000073305 -0.001225660 0.000408137 -0.000655572 -0.000524658 -0.001099540 0.001255853 -0.003362775 -0.001208615 0.000551861 -0.000272355 0.008107265 0.002264586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.88669933669 -1471.88670126726 -0.000001930580 -1471.88670126819 -0.000000000927 -1471.88670129289 -0.000000024696 -1471.88670129333 -0.000000000440 -1471.88670129354 -0.000000000213 -1471.88670129 6 1.467285435146e+03 -7.774682572435e+03 2.691587205601e+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) PT65929.399S Fri Jul 19 00:29:45 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.048634 -0.445310 -0.469448 -0.439830 -0.922123 0.275647 0.335148 -0.732107 0.340490 -0.660253 0.469232 0.382977 0.421940 -0.599791 0.301484 -0.654918 0.401820 -0.787057 0.426183 0.311737 -0.938530 0.499241 0.407795 -0.693528 0.458834 0.309437 -0.557260 0.333714 0.263739 -0.824571 0.449935 0.307739 -0.596610 0.350865 0.272062 -0.803575 0.373585 0.434303 -0.530053 0.253370 0.282361 -0.720790 0.384483 0.312260 -0.640560 0.357815 0.415326 0.337683 0.496474 -0.00000 -24.65935 -24.65048 -24.64544 -19.17909 -19.15961 -19.15453 -19.15325 -19.14730 -19.14694 -19.13918 -19.13883 -19.13838 -19.13574 -19.13567 -19.13393 -19.13366 -19.13146 -19.12789 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2.22934 2.24553 2.25291 2.26551 2.26845 2.28039 2.29492 2.29764 2.31725 2.32313 2.33459 2.34726 2.36302 2.37281 2.38688 2.39269 2.41234 2.41929 2.43124 2.44618 2.45466 2.48904 2.50226 2.51070 2.51489 2.52095 2.52733 2.59319 2.62076 2.63269 2.65017 2.67303 2.67450 2.68546 2.70074 2.70629 2.70923 2.72957 2.73469 2.74343 2.75241 2.76405 2.77424 2.79099 2.80763 2.81968 2.83012 2.84354 2.86375 2.88128 2.93533 2.95950 3.04760 3.06015 3.06724 3.07624 3.07777 3.08358 3.09820 3.10422 3.11222 3.11711 3.11865 3.12053 3.12343 3.12815 3.13285 3.14236 3.14296 3.15339 3.15769 3.16461 3.17148 3.17808 3.17993 3.18471 3.19068 3.20040 3.21937 3.22759 3.25498 3.27463 3.27971 3.28731 3.29146 3.29804 3.30491 3.31499 3.31678 3.32341 3.32830 3.33673 3.34206 3.35817 3.37279 3.39371 3.54206 3.54702 3.66697 3.67667 3.68347 3.69650 3.70140 3.70450 3.70698 3.71699 3.73695 3.75257 3.75667 3.77337 3.77641 3.78470 3.80528 3.82056 3.83505 3.84396 3.84575 3.85773 3.87673 3.88241 3.88696 3.89360 3.89557 3.90610 3.91006 3.91205 3.91812 3.92179 3.92409 3.93189 3.94366 3.95054 3.95733 3.96725 3.97534 4.01218 4.09909 4.21211 4.23683 4.39086 4.65172 4.67052 4.97058 4.97377 4.98072 4.99495 5.00305 5.00436 5.01036 5.02278 5.02522 5.03515 5.09157 5.09288 5.16720 5.18344 5.23255 5.33992 5.36175 5.37362 5.37692 5.38918 5.39466 5.40187 5.42232 5.43951 5.45282 5.46100 5.48525 5.50597 5.53719 5.61986 5.62498 5.63190 5.63625 5.64822 5.65599 5.66006 5.66093 5.67210 5.68360 5.70498 5.72209 5.74068 5.75456 5.75993 5.77785 6.35281 6.39032 6.42716 6.44770 6.48447 6.51070 6.55858 6.65733 6.71685 14.59023 49.86895 49.87922 49.88072 49.88478 49.89071 49.90484 49.90905 49.91853 49.93057 49.93459 49.93724 49.94610 49.95670 49.97075 50.00082 66.83949 66.85488 66.86967 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 1.046046 -0.438032 -0.447283 -0.436560 -0.889286 0.275161 0.337417 -0.745385 0.342898 -0.621329 0.455234 0.389135 0.410191 -0.603783 0.303661 -0.659314 0.394286 -0.774518 0.409364 0.313646 -0.894053 0.470257 0.399053 -0.682227 0.430940 0.312730 -0.549674 0.318668 0.267701 -0.794106 0.425204 0.310202 -0.586207 0.337180 0.282980 -0.769401 0.344925 0.417126 -0.582735 0.268055 0.283686 -0.710300 0.368966 0.316744 -0.656634 0.363434 0.417954 0.342434 0.485547 -0.00000 -2.41988152e+00 -6.26817262e-01 -9.47580168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1507 -1.5932 -2.4085 6.7949 -123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750 -2.8518 7.7330 -4.8812 2.3891 3.3636 -5.9750 -178.5330 -6.0646 -81.8107 -30.7525 19.7116 12.9321 -23.7953 -15.9054 28.1924 -14.9791 -3752.5709 -2616.9804 -1701.9002 4.0881 -17.4844 -44.5102 -184.6989 141.0755 81.6278 -1159.6406 -1020.6579 -819.9474 -4.9071 -70.4426 95.3425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8867013 8.53E-9 3.037E-5 -6.1782221,-0.6628413,6.8410634,1.4879448,-2.5856037,1.7024204 C01 [X(B1F3H30O15)] 0.9628444 2.4872006 0.1827529 -0.000010618 0.000068534 -0.000043420 0.000042715 -0.000004293 0.000044403 -0.000003702 0.000020107 -0.000020403 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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:1.2056,-1.1235,-1.1249;2.5525,-1.2148,-.7062;1.1937,-.8562,-2.5285;.5594,-2.3846,-.9289;.4845,-.1132,-.3814;-1.0361,-2.3496,-3.7807;-2.8504,.4766,.9787;-2.0928,.7649,-.6164;-1.1915,.3684,-.5878;-3.1295,-2.349,.985;-3.2158,-2.148,-.0315;-1.9302,1.7121,-.7729;-3.1843,-1.4277,1.4388;-1.3226,-2.762,-2.9597;-.548,-2.72,-2.3753;-3.1816,.0566,1.8029;-2.6025,.3893,2.5156;2.6616,2.5062,1.5452;2.8828,1.54,1.6975;3.3622,3.023,1.9545;1.5658,2.3848,-.9488;2.1153,2.1609,-1.7339;2.1512,2.5686,-.1867;-3.2802,-1.6291,-1.4325;-2.658,-2.0604,-2.0616;-3.0149,-.6908,-1.3946;3.0911,-.0747,1.85;2.2727,-.4373,2.2426;3.1432,-.514,.9856;-1.2089,1.075,3.5001;-.8175,1.8678,3.0388;-1.3192,1.3094,4.4265;-.7473,-3.1488,1.44;-.3021,-2.4253,1.9358;-.2469,-3.187,.6097;.4324,-.8238,2.2845;.3615,-.4742,1.368;-.1061,-.2316,2.845;2.7631,1.3208,-3.1306;3.6939,1.0917,-3.2106;2.2849,.4732,-3.0826;-.9071,3.3421,-.6051;.0055,3.1216,-.9086;-1.145,4.1824,-1.0087;-.0766,3.0226,2.1269;.8801,2.8952,1.9823;.8932,.7664,-.5293;-.461,3.2285,1.2562;-2.1888,-2.7244,1.1672; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF31 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:1.2056,-1.1235,-1.1249;2.5525,-1.2148,-.7062;1.1937,-.8562,-2.5285;.5594,-2.3846,-.9289;.4845,-.1132,-.3814;-1.0361,-2.3496,-3.7807;-2.8504,.4766,.9787;-2.0928,.7649,-.6164;-1.1915,.3684,-.5878;-3.1296,-2.349,.985;-3.2158,-2.148,-.0315;-1.9302,1.7121,-.7729;-3.1843,-1.4277,1.4388;-1.3226,-2.762,-2.9597;-.548,-2.72,-2.3753;-3.1816,.0566,1.8029;-2.6025,.3893,2.5156;2.6616,2.5062,1.5452;2.8828,1.54,1.6975;3.3622,3.023,1.9545;1.5658,2.3848,-.9488;2.1153,2.1609,-1.734;2.1512,2.5686,-.1867;-3.2802,-1.6291,-1.4325;-2.658,-2.0604,-2.0616;-3.0149,-.6908,-1.3946;3.0911,-.0747,1.85;2.2727,-.4373,2.2426;3.1432,-.514,.9856;-1.2089,1.075,3.5001;-.8175,1.8678,3.0388;-1.3192,1.3094,4.4265;-.7473,-3.1488,1.44;-.3021,-2.4253,1.9358;-.2469,-3.187,.6097;.4324,-.8238,2.2845;.3615,-.4742,1.368;-.1061,-.2316,2.845;2.7631,1.3208,-3.1306;3.6939,1.0917,-3.2106;2.2849,.4732,-3.0826;-.9071,3.3421,-.6051;.0055,3.1216,-.9086;-1.145,4.1824,-1.0087;-.0766,3.0226,2.1269;.8801,2.8952,1.9823;.8932,.7664,-.5293;-.461,3.2285,1.2562;-2.1888,-2.7244,1.1672; Optimization 15-agua-BF3/ CONF31 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/CONF31/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 5 5 5 6 7 7 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 18 19 21 21 21 21 22 24 24 27 27 28 30 30 30 31 33 33 33 34 36 36 39 39 42 42 42 45 45 2 3 4 5 9 37 47 14 8 16 9 12 11 13 49 24 42 16 15 25 17 30 19 20 23 46 27 22 23 43 47 39 25 26 28 29 36 31 32 38 45 34 35 49 36 37 38 40 41 43 44 48 46 48 1.4134 1.4289 1.4305 1.4469 1.756 1.7905 0.9812 0.9624 1.7892 0.9825 0.985 0.9738 1.0398 1.0285 1.0292 1.4954 1.9318 1.5283 0.9712 1.7555 0.9767 1.8389 1.0028 0.962 1.8066 1.8751 1.6352 0.9842 0.9785 1.7259 1.8021 1.7538 0.9843 0.9757 0.9774 0.9711 1.881 0.9973 0.9619 1.831 1.6473 0.9836 0.9703 1.5272 1.7961 0.9834 0.9771 0.9619 0.9744 0.9867 0.9621 1.9174 0.976 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 4 1 1 1 9 9 37 8 7 7 9 11 11 13 8 6 6 15 7 7 13 19 19 19 20 20 23 22 22 22 23 23 43 18 11 11 25 19 19 28 27 17 17 17 31 31 32 34 34 35 33 28 28 28 34 34 37 22 22 40 12 12 12 43 43 44 21 31 31 46 1 1 1 1 1 1 5 5 5 5 5 5 7 8 8 8 10 10 10 12 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 28 30 30 30 30 30 30 33 33 33 34 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 43 45 45 45 3 4 5 4 5 5 9 37 47 37 47 47 16 9 12 12 13 49 49 42 15 25 25 13 17 17 20 23 46 23 46 46 23 43 47 43 47 47 21 25 26 26 28 29 29 36 31 32 38 32 38 38 35 49 49 36 34 37 38 37 38 38 40 41 41 43 44 48 44 48 48 42 46 48 48 108.1207 109.448 111.581 107.2019 111.7133 108.6645 127.3581 113.2973 109.9291 96.0029 97.7017 110.8998 163.6241 107.2574 111.7624 104.0871 104.701 108.625 107.2924 153.5417 104.9043 119.4495 106.3551 102.4663 105.4668 120.3778 106.9979 103.956 111.9658 126.5167 118.7694 87.0123 109.267 128.3544 100.9353 116.2714 102.1627 92.325 155.3986 114.7998 106.5895 105.9273 107.2854 111.7455 103.5677 154.7425 110.2591 121.3028 89.9327 107.2569 99.5237 125.9831 103.114 108.2341 110.1729 159.8556 125.3769 88.6643 115.3084 96.1147 115.2394 106.2264 122.5291 101.3121 105.7712 105.9334 124.7166 99.0657 107.1549 94.0228 121.0997 159.8345 115.5582 117.7573 106.3767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 10 10 16 18 21 14 30 5 30 18 5 42 10 5 10 10 16 18 21 14 30 5 30 18 5 42 10 9 11 13 17 19 22 25 31 37 38 46 47 48 49 9 11 13 17 19 22 25 31 37 38 46 47 48 49 8 24 16 30 27 39 24 45 36 36 45 21 45 33 8 24 16 30 27 39 24 45 36 36 45 21 45 33 6 1 1 1 3 1 5 1 7 8 4 2 2 3 6 1 1 1 3 1 5 1 7 8 4 2 2 3 -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 -2 188.7134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3599 171.0768 166.4987 174.6053 163.3697 170.1554 171.8518 190.0649 166.6428 173.5905 181.4795 166.7725 177.0598 183.0676 188.8967 170.6839 174.0061 183.7158 172.814 184.0156 180.8607 172.8864 175.2895 182.2863 174.3715 177.267 175.3375 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2 2 2 3 3 3 4 4 4 1 1 37 37 47 47 1 1 1 9 9 9 37 37 37 1 1 1 9 9 9 47 47 47 16 16 8 8 7 9 11 11 49 49 13 13 49 49 11 11 13 13 8 8 8 6 6 15 15 7 7 7 13 13 13 20 20 23 23 46 46 19 20 46 19 19 20 20 23 23 23 23 43 43 47 47 22 43 47 22 23 47 19 29 27 27 27 17 17 17 31 31 31 32 32 32 17 17 32 32 38 38 35 49 33 33 33 12 44 48 12 12 43 43 44 44 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 27 27 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 33 33 34 34 34 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 36 36 36 36 36 36 36 36 36 8 8 16 16 12 12 16 16 16 16 24 24 24 24 33 33 33 33 42 42 42 24 24 24 24 30 30 30 30 30 30 27 27 27 27 27 27 23 23 23 45 45 45 45 45 45 39 39 39 39 39 39 23 23 23 43 43 43 28 28 36 36 36 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 34 34 36 36 36 43 43 43 45 45 45 45 45 45 9 37 47 9 37 47 9 37 47 7 12 7 12 7 12 22 23 43 22 23 43 22 23 43 28 34 38 28 34 38 28 34 38 9 12 13 17 42 42 7 17 7 17 25 26 25 26 34 35 34 35 43 44 48 11 26 11 26 31 32 38 31 32 38 28 29 28 29 28 29 21 21 21 31 48 31 48 31 48 40 41 40 41 40 41 18 18 18 42 42 42 36 36 34 37 38 28 34 37 28 34 37 28 34 37 46 48 46 48 46 48 36 36 28 37 38 21 21 21 31 46 31 46 31 46 178.4386 -63.3985 61.301 57.2724 175.4353 -59.8653 -60.795 57.3678 -177.9327 121.3489 -122.6114 -5.1314 110.9084 -116.6807 -0.641 13.3147 -99.6422 142.7635 -119.6081 127.435 9.8408 141.1703 28.2134 -89.3808 69.7803 -55.4973 -174.8403 -155.0637 79.6586 -39.6844 -52.5087 -177.7864 62.8707 -50.1303 -163.6113 -17.7029 109.0627 83.1759 -32.2608 -24.9855 -138.8425 87.3922 -26.4648 136.0538 20.686 23.9356 -91.4322 109.2269 -1.7528 -1.9573 -112.937 52.7499 177.5682 -44.1094 -160.0161 -46.4831 -43.9017 69.6314 20.2185 147.3734 -78.8322 128.7714 -104.0737 29.7207 126.9811 -121.5429 -96.6361 14.8399 -5.9495 105.5264 68.2078 -167.8185 -43.692 17.5535 -112.1781 -108.9415 121.3269 120.7079 -9.0238 1.6317 115.1917 165.238 -81.202 -101.9051 11.6549 -139.5686 65.5272 -33.2543 148.3835 -62.3179 42.4671 62.453 -55.8572 101.8771 5.3241 -102.023 157.1967 -35.3044 65.1985 47.0688 -145.4323 -44.9294 -72.1714 95.3274 -164.1696 -124.0635 0.5042 99.3495 -136.0829 -32.5305 92.0372 48.4115 -68.3038 -98.0317 -5.3197 105.8539 -64.8076 160.122 35.8153 -13.0885 112.4885 -119.1914 6.3856 129.805 -104.6181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00052 0.00070 0.00075 0.00079 0.00095 0.00101 0.00113 0.00166 0.00185 0.00232 0.00239 0.00289 0.00319 0.00343 0.00370 0.00402 0.00429 0.00475 0.00492 0.00535 0.00547 0.00584 0.00588 0.00604 0.00615 0.00653 0.00716 0.00745 0.00807 0.00831 0.00861 0.00926 0.00965 0.00994 0.01010 0.01040 0.01075 0.01110 0.01154 0.01186 0.01194 0.01264 0.01270 0.01307 0.01358 0.01408 0.01420 0.01458 0.01473 0.01507 0.01570 0.01660 0.01665 0.01722 0.01762 0.01829 0.01895 0.02009 0.02106 0.02112 0.02191 0.02285 0.02326 0.02436 0.02474 0.02600 0.02628 0.02749 0.02830 0.02897 0.03038 0.03199 0.03255 0.03312 0.03420 0.03465 0.03752 0.03999 0.04177 0.04230 0.04777 0.04858 0.05055 0.05127 0.05349 0.05503 0.05726 0.05946 0.06010 0.06387 0.06578 0.07551 0.07699 0.08238 0.08392 0.09185 0.10530 0.11116 0.11982 0.16794 0.17724 0.19482 0.22312 0.24084 0.28064 0.29918 0.31550 0.32963 0.33706 0.34972 0.35526 0.36677 0.38283 0.39050 0.40296 0.41871 0.43291 0.43784 0.45204 0.45259 0.45789 0.46494 0.46650 0.46908 0.47100 0.47476 0.47589 0.48110 0.48262 0.49536 0.50039 0.50903 0.53909 0.53995 0.54011 0.54016 0.54050 0.55082 0.71745 1.51864 Angle between quadratic step and forces= 78.01 degrees. 1 2 3 0.00183802 0.00000630 0.00000000 0.00000658 0.00000124 0.00000124 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.67094 2.70029 2.70325 2.73427 3.31840 3.38355 1.85411 1.81864 3.38116 1.85667 1.86146 1.84013 1.96488 1.94355 1.94482 2.82596 3.65063 2.88814 1.83538 3.31751 1.84572 3.47501 1.89495 1.81798 3.41396 3.54350 3.09013 1.85990 1.84903 3.26153 3.40550 3.31429 1.86008 1.84386 1.84710 1.83507 3.55457 1.88467 1.81779 3.46007 3.11303 1.85869 1.83353 2.88603 3.39412 1.85844 1.84636 1.81773 1.84136 1.86458 1.81804 3.62338 1.84430 1.84019 1.88706 1.91023 1.94746 1.87103 1.94977 1.89655 2.22282 1.97741 1.91863 1.67557 1.70522 1.93557 2.85578 1.87199 1.95062 1.81666 1.82738 1.89586 1.87261 2.67981 1.83093 2.08479 1.85625 1.78837 1.84074 2.10099 1.86747 1.81437 1.95417 2.20813 2.07292 1.51865 1.90707 2.24021 1.76165 2.02932 1.78308 1.61138 2.71222 2.00364 1.86034 1.84878 1.87248 1.95033 1.80760 2.70077 1.92438 2.11713 1.56962 1.87199 1.73702 2.19882 1.79968 1.88904 1.92288 2.79001 2.18824 1.54748 2.01251 1.67752 2.01131 1.85400 2.13854 1.76823 1.84606 1.84889 2.17671 1.72902 1.87021 1.64101 2.11359 2.78964 2.01687 2.05525 1.85662 3.29367 3.07806 2.98585 2.90595 3.04744 2.85134 2.96977 2.99938 3.31726 2.90847 3.02973 3.16741 2.91073 3.09028 3.19513 3.29687 2.97900 3.03698 3.20645 3.01617 3.21168 3.15661 3.01744 3.05938 3.18150 3.04336 3.09389 3.06022 3.11434 -1.10651 1.06990 0.99959 3.06192 -1.04485 -1.06107 1.00126 -3.10551 2.11794 -2.13997 -0.08956 1.93572 -2.03646 -0.01119 0.23238 -1.73908 2.49169 -2.08755 2.22416 0.17175 2.46389 0.49242 -1.55999 1.21790 -0.96861 -3.05154 -2.70637 1.39030 -0.69262 -0.91645 -3.10296 1.09730 -0.87494 -2.85556 -0.30897 1.90350 1.45169 -0.56306 -0.43608 -2.42326 1.52528 -0.46190 2.37459 0.36104 0.41775 -1.59579 1.90637 -0.03059 -0.03416 -1.97112 0.92066 3.09915 -0.76985 -2.79281 -0.81128 -0.76623 1.21530 0.35288 2.57215 -1.37588 2.24748 -1.81643 0.51872 2.21624 -2.12132 -1.68662 0.25900 -0.10384 1.84178 1.19045 -2.92898 -0.76257 0.30637 -1.95788 -1.90139 2.11755 2.10675 -0.15749 0.02848 2.01047 2.88395 -1.41724 -1.77858 0.20342 -2.43593 1.14366 -0.58040 2.58978 -1.08765 0.74119 1.09001 -0.97489 1.77809 0.09292 -1.78064 2.74360 -0.61618 1.13793 0.82151 -2.53827 -0.78417 -1.25963 1.66378 -2.86530 -2.16532 0.00880 1.73398 -2.37509 -0.56776 1.60635 0.84494 -1.19213 -1.71098 -0.09285 1.84750 -1.13111 2.79466 0.62509 -0.22844 1.96329 -2.08028 0.11145 2.26552 -1.82593 0.00006 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00011 0.00003 0.00000 0.00002 0.00003 0.00003 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00037 -0.00011 0.00075 0.00112 -0.00016 -0.00001 -0.00126 0.00011 -0.00001 0.00017 -0.00028 -0.00021 0.00042 0.00112 -0.00383 0.00077 0.00009 0.00034 -0.00002 0.00034 -0.00012 0.00004 0.00078 -0.00106 0.00113 0.00009 0.00002 -0.00171 0.00108 -0.00118 0.00005 -0.00000 -0.00007 0.00003 0.00122 0.00016 0.00004 -0.00074 -0.00005 0.00014 -0.00001 -0.00174 -0.00186 -0.00030 0.00012 -0.00007 0.00005 0.00016 0.00004 0.00080 0.00013 0.00010 0.00020 -0.00018 0.00003 0.00001 0.00005 -0.00011 0.00074 0.00022 0.00039 -0.00064 -0.00089 -0.00003 0.00089 0.00013 -0.00038 -0.00019 0.00024 -0.00005 -0.00018 0.00317 0.00023 0.00166 -0.00017 -0.00068 0.00016 0.00156 -0.00002 -0.00024 0.00069 -0.00080 -0.00053 0.00115 -0.00059 0.00062 -0.00051 0.00029 -0.00108 0.00080 -0.00015 0.00054 -0.00002 -0.00017 -0.00121 0.00075 0.00022 0.00001 0.00062 0.00080 -0.00066 0.00021 0.00090 -0.00179 0.00039 -0.00009 0.00045 0.00163 0.00081 -0.00106 -0.00048 -0.00103 0.00057 -0.00007 0.00517 0.00024 0.00099 -0.00029 -0.00079 -0.00023 0.00021 0.00009 0.00111 0.00094 0.00023 -0.00086 -0.00019 0.00092 -0.00025 -0.00047 -0.00082 -0.00049 0.00063 -0.00045 -0.00053 -0.00083 0.00136 -0.00016 0.00024 -0.00120 0.00036 0.00086 0.00015 0.00016 0.00034 -0.00023 -0.00040 0.00039 -0.00019 -0.00047 0.00012 -0.00074 0.00043 -0.00051 -0.00067 0.00231 0.00223 0.00264 0.00200 0.00191 0.00233 0.00203 0.00195 0.00236 -0.00087 -0.00161 -0.00123 -0.00197 -0.00094 -0.00168 0.00069 0.00182 0.00147 0.00005 0.00118 0.00083 0.00123 0.00236 0.00201 0.00034 -0.00059 -0.00040 0.00081 -0.00013 0.00007 -0.00055 -0.00149 -0.00129 0.00202 0.00237 -0.00110 0.00041 0.00070 0.00083 -0.00040 -0.00063 -0.00051 -0.00075 -0.00006 -0.00003 0.00014 0.00018 -0.00047 -0.00108 -0.00064 -0.00125 -0.00208 -0.00272 -0.00205 -0.00030 -0.00033 0.00072 0.00069 0.00107 0.00320 0.00043 0.00058 0.00270 -0.00007 0.00039 0.00031 -0.00096 -0.00104 0.00025 0.00017 0.00603 0.00510 0.00505 -0.00166 -0.00051 -0.00167 -0.00052 -0.00143 -0.00027 -0.00930 -0.00517 -0.00887 -0.00474 -0.00795 -0.00382 -0.00550 -0.00629 -0.00672 -0.00360 -0.00301 -0.00377 0.00327 0.00285 -0.00483 -0.00286 -0.00220 -0.00003 0.00155 0.00089 -0.00062 0.00096 0.00031 -0.00074 0.00084 0.00018 0.00112 0.00010 -0.00082 -0.00184 0.00067 -0.00034 -0.00127 -0.00193 0.00287 0.00094 0.00046 0.00490 0.00596 0.00465 -0.00018 -0.00109 0.00017 -0.00074 -0.00026 -0.00117 0.00008 -0.00003 0.00037 -0.00011 0.00075 0.00112 -0.00016 -0.00001 -0.00126 0.00011 -0.00001 0.00017 -0.00028 -0.00021 0.00042 0.00112 -0.00383 0.00077 0.00009 0.00034 -0.00002 0.00034 -0.00012 0.00004 0.00078 -0.00106 0.00113 0.00009 0.00002 -0.00171 0.00108 -0.00118 0.00005 -0.00000 -0.00007 0.00003 0.00122 0.00016 0.00004 -0.00074 -0.00005 0.00014 -0.00001 -0.00174 -0.00186 -0.00030 0.00012 -0.00007 0.00005 0.00016 0.00004 0.00080 0.00013 0.00010 0.00020 -0.00018 0.00003 0.00001 0.00005 -0.00011 0.00074 0.00022 0.00039 -0.00064 -0.00089 -0.00003 0.00089 0.00013 -0.00038 -0.00019 0.00024 -0.00005 -0.00018 0.00317 0.00023 0.00166 -0.00017 -0.00068 0.00016 0.00156 -0.00002 -0.00025 0.00069 -0.00080 -0.00053 0.00115 -0.00059 0.00062 -0.00051 0.00029 -0.00108 0.00080 -0.00015 0.00054 -0.00002 -0.00017 -0.00121 0.00075 0.00022 0.00000 0.00062 0.00080 -0.00066 0.00021 0.00090 -0.00179 0.00039 -0.00009 0.00045 0.00163 0.00081 -0.00106 -0.00048 -0.00103 0.00057 -0.00007 0.00517 0.00023 0.00098 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6.977429 3.024802 3.329580 3.373481 5.946822 5.127599 5.774852 4.564815 5.145096 5.258367 1.527219 2.059092 2.072637 3.425061 3.406942 3.655964 7.704257 8.266381 6.949715 6.448730 6.580178 7.316239 6.197539 6.454595 4.956045 6.199210 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:-.0254,1.888,.663;-.969,2.1692,1.677;-.0838,2.9398,-.3025;1.2915,1.8991,1.2215;-.2617,.5941,.06;2.6556,3.5289,-1.2609;1.6251,-2.2038,-1.3295;1.0132,-.6638,-2.0042;.6332,-.1475,-1.2563;3.7688,-1.3092,.3035;3.7773,-.5843,-.4419;.2576,-.8064,-2.6017;3.137,-2.0397,-.0501;3.0776,2.8773,-.6921;2.4413,2.7224,.0252;2.0842,-2.8749,-.778;1.3784,-3.3265,-.276;-3.7935,-.9799,.6614;-3.3014,-.6582,1.4737;-4.6883,-1.1953,.9415;-2.7121,.6321,-1.2537;-2.8892,1.6003,-1.261;-3.3242,.1966,-.6267;3.5835,.3512,-1.5923;3.4837,1.298,-1.3423;2.744,.0972,-2.0197;-2.3542,-.1077,2.6876;-1.5471,-.6591,2.6992;-2.0177,.7848,2.505;-.1802,-3.771,.5927;-.9693,-3.5066,.0431;-.3389,-4.6658,.908;2.5624,-.3463,2.338;1.7026,-.8198,2.4001;2.2968,.5702,2.162;.0426,-1.363,1.9813;-.0703,-.7673,1.207;-.0227,-2.2747,1.6362;-2.6626,3.3371,-1.1724;-3.1698,3.8951,-.5751;-1.7388,3.3941,-.8676;-1.6152,-1.0842,-2.9858;-2.0965,-.3536,-2.5297;-1.9877,-1.1612,-3.8695;-2.2218,-2.8491,-.8011;-2.8123,-2.2634,-.2905;-1.1491,.5772,-.3584;-2.0137,-2.377,-1.627;3.3331,-.9095,1.1458; 0.2324765 0.2068965 0.1641473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.54D-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= 613 613 613 613 613 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88670129345 -1471.88670129 1 1.467285432295e+03 -7.774682511566e+03 2.691587147583e+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= 790000000 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 75.12% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.12D+01 1.36D+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= 3.97D+00 2.19D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.95D-02 1.61D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.32D-04 1.07D-03. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.27D-07 3.23D-05. 98 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.23D-10 8.51D-07. 6 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.71D-13 3.24D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.88D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 842 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.741 0.309 150.967 0.199 -1.140 139.435 175.932 -0.339 177.993 0.308 -1.416 172.411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29052.500S Fri Jul 19 01:01:18 2024 -24.65935 -24.65048 -24.64544 -19.17909 -19.15961 -19.15453 -19.15325 -19.14730 -19.14694 -19.13918 -19.13883 -19.13838 -19.13574 -19.13567 -19.13393 -19.13366 -19.13146 -19.12789 -6.86356 -1.20702 -1.16667 -1.15901 -1.08661 -1.05488 -1.04679 -1.04530 -1.03980 -1.03599 -1.03508 -1.03202 -1.02803 -1.02392 -1.02233 -1.01837 -1.01457 -1.01337 -1.00659 -0.58945 -0.58695 -0.57976 -0.57783 -0.57497 -0.57033 -0.56465 -0.55882 -0.55695 -0.55391 -0.55025 -0.54921 -0.54815 -0.54565 -0.54446 -0.54029 -0.52494 -0.50642 -0.50456 -0.46515 -0.46008 -0.45605 -0.44920 -0.44051 -0.43597 -0.43218 -0.42917 -0.42120 -0.41927 -0.41654 -0.41279 -0.40671 -0.40525 -0.40396 -0.39526 -0.39053 -0.38701 -0.38432 -0.37783 -0.36747 -0.35522 -0.35414 -0.35124 -0.34950 -0.34477 -0.34080 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3.17993 3.18471 3.19068 3.20040 3.21937 3.22759 3.25498 3.27463 3.27971 3.28731 3.29146 3.29804 3.30491 3.31499 3.31678 3.32341 3.32830 3.33673 3.34206 3.35817 3.37279 3.39371 3.54206 3.54702 3.66697 3.67667 3.68347 3.69650 3.70140 3.70450 3.70698 3.71699 3.73695 3.75257 3.75667 3.77337 3.77641 3.78470 3.80528 3.82056 3.83505 3.84396 3.84575 3.85773 3.87673 3.88241 3.88696 3.89360 3.89557 3.90610 3.91006 3.91205 3.91812 3.92179 3.92409 3.93189 3.94366 3.95054 3.95733 3.96725 3.97534 4.01218 4.09909 4.21211 4.23683 4.39086 4.65172 4.67052 4.97058 4.97377 4.98072 4.99495 5.00305 5.00436 5.01036 5.02278 5.02522 5.03515 5.09157 5.09288 5.16720 5.18344 5.23255 5.33992 5.36175 5.37362 5.37692 5.38918 5.39466 5.40187 5.42232 5.43951 5.45282 5.46100 5.48525 5.50597 5.53719 5.61986 5.62498 5.63190 5.63625 5.64822 5.65599 5.66006 5.66093 5.67210 5.68360 5.70498 5.72209 5.74068 5.75456 5.75993 5.77785 6.35281 6.39032 6.42716 6.44770 6.48447 6.51070 6.55858 6.65733 6.71685 14.59023 49.86895 49.87922 49.88072 49.88478 49.89071 49.90484 49.90905 49.91853 49.93057 49.93459 49.93724 49.94610 49.95670 49.97075 50.00082 66.83949 66.85488 66.86967 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 1.046046 -0.438032 -0.447283 -0.436560 -0.889286 0.275161 0.337417 -0.745385 0.342898 -0.621329 0.455234 0.389135 0.410191 -0.603783 0.303661 -0.659313 0.394286 -0.774518 0.409364 0.313646 -0.894053 0.470257 0.399053 -0.682226 0.430940 0.312730 -0.549674 0.318668 0.267701 -0.794106 0.425204 0.310203 -0.586208 0.337180 0.282980 -0.769401 0.344924 0.417126 -0.582735 0.268055 0.283686 -0.710300 0.368966 0.316744 -0.656634 0.363434 0.417954 0.342434 0.485547 -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 1.046046 -0.438032 -0.447283 -0.436560 -0.471332 -0.013351 0.729644 -0.024961 0.072389 -0.051508 -0.024742 0.061443 0.036695 -0.058700 0.033953 -0.007351 -0.030994 -0.024590 0.049234 -0.00000 -2.41988135e+00 -6.26817933e-01 -9.47580628e-01 1.51740537e+02 3.08883997e-01 1.50966574e+02 1.99467942e-01 -1.14012008e+00 1.39434963e+02 -4.3362 -3.4394 -0.0004 0.0004 0.0007 1.5705 32.0910 39.0507 43.4422 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 32.0906 39.0491 43.4408 49.6681 53.8450 60.2132 63.8078 67.8908 71.3516 72.3993 79.3476 84.2219 87.7389 90.9893 95.8183 99.5525 113.8927 129.5588 143.9353 150.2246 158.2934 162.6575 166.7282 172.0730 179.2389 187.0350 193.3351 197.1826 199.8173 216.4130 217.5033 228.1346 233.5674 242.9931 246.1698 263.0530 268.9588 295.2445 314.1662 322.8323 327.3834 333.1302 343.3460 347.6946 352.9833 353.7619 368.1551 374.3688 387.1268 395.5389 407.6086 447.5602 463.3260 481.1027 500.5425 503.2671 506.0223 511.7750 531.2297 541.8273 570.8772 593.6617 604.0180 613.7113 629.3073 632.6404 638.4074 665.4107 681.8778 688.8356 695.9383 708.0027 722.2373 724.5818 751.6696 764.7648 768.6773 799.3120 827.5384 846.8564 853.8101 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF31/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/ CONF31 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 2143.9828853885 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) -0.0596549943 0.000000 1.413400 0.000000 1.428931 2.301271 0.000000 1.430498 2.321722 2.301565 0.000000 1.446912 2.365516 2.380173 2.337661 0.000000 3.685321 4.859808 2.961383 3.267943 4.343822 0.000000 4.841133 5.906857 5.516459 4.842734 3.649540 5.825009 0.000000 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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:-.0254,1.888,.663;-.969,2.1692,1.677;-.0838,2.9398,-.3025;1.2915,1.8991,1.2215;-.2617,.5941,.06;2.6556,3.5289,-1.2609;1.6251,-2.2038,-1.3295;1.0132,-.6638,-2.0042;.6332,-.1475,-1.2563;3.7688,-1.3092,.3035;3.7773,-.5843,-.4419;.2576,-.8064,-2.6017;3.137,-2.0397,-.0501;3.0776,2.8773,-.6921;2.4413,2.7224,.0252;2.0842,-2.8749,-.778;1.3784,-3.3265,-.276;-3.7935,-.9799,.6614;-3.3014,-.6582,1.4737;-4.6883,-1.1953,.9415;-2.7121,.6321,-1.2537;-2.8892,1.6003,-1.261;-3.3242,.1966,-.6267;3.5835,.3512,-1.5923;3.4837,1.298,-1.3423;2.744,.0972,-2.0197;-2.3542,-.1077,2.6876;-1.5471,-.6591,2.6992;-2.0177,.7848,2.505;-.1802,-3.771,.5927;-.9693,-3.5066,.0431;-.3389,-4.6658,.908;2.5624,-.3463,2.338;1.7026,-.8198,2.4001;2.2968,.5702,2.162;.0426,-1.363,1.9813;-.0703,-.7673,1.207;-.0227,-2.2747,1.6362;-2.6626,3.3371,-1.1724;-3.1698,3.8951,-.5751;-1.7388,3.3941,-.8676;-1.6152,-1.0842,-2.9858;-2.0965,-.3536,-2.5297;-1.9877,-1.1612,-3.8695;-2.2218,-2.8491,-.8011;-2.8123,-2.2634,-.2905;-1.1491,.5772,-.3584;-2.0137,-2.377,-1.627;3.3331,-.9095,1.1458; 0.2324765 0.2068965 0.1641473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.54D-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= 613 613 613 613 613 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88670129354 -1471.88670129 1 1.467285434919e+03 -7.774682515673e+03 2.691587149066e+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. PT236.600S Fri Jul 19 01:01:33 2024 -24.65935 -24.65048 -24.64544 -19.17909 -19.15961 -19.15453 -19.15325 -19.14730 -19.14694 -19.13918 -19.13883 -19.13838 -19.13574 -19.13567 -19.13393 -19.13366 -19.13146 -19.12789 -6.86356 -1.20702 -1.16667 -1.15901 -1.08661 -1.05488 -1.04679 -1.04530 -1.03980 -1.03599 -1.03508 -1.03202 -1.02803 -1.02392 -1.02233 -1.01837 -1.01457 -1.01337 -1.00659 -0.58945 -0.58695 -0.57976 -0.57783 -0.57497 -0.57033 -0.56465 -0.55882 -0.55695 -0.55391 -0.55025 -0.54921 -0.54815 -0.54565 -0.54446 -0.54029 -0.52494 -0.50642 -0.50456 -0.46514 -0.46008 -0.45605 -0.44920 -0.44051 -0.43597 -0.43218 -0.42917 -0.42120 -0.41927 -0.41654 -0.41279 -0.40671 -0.40525 -0.40396 -0.39526 -0.39053 -0.38701 -0.38432 -0.37783 -0.36747 -0.35522 -0.35414 -0.35123 -0.34950 -0.34477 -0.34080 -0.33846 -0.33643 -0.33584 -0.33498 -0.33203 -0.32963 -0.32861 -0.32432 -0.02427 0.00070 0.00280 0.00943 0.02123 0.03229 0.04523 0.05918 0.06148 0.07399 0.07509 0.07884 0.08264 0.09305 0.09548 0.10191 0.10393 0.11259 0.11880 0.12462 0.12593 0.12932 0.13388 0.13953 0.14321 0.14484 0.15020 0.15417 0.15628 0.16035 0.16360 0.16637 0.17122 0.17790 0.17938 0.18229 0.18480 0.19175 0.19213 0.19531 0.19690 0.20551 0.20672 0.20854 0.21192 0.21399 0.21680 0.22115 0.22206 0.22674 0.22937 0.23339 0.23542 0.23980 0.24059 0.24198 0.24598 0.24835 0.25049 0.25467 0.25826 0.26072 0.26557 0.26960 0.27241 0.27357 0.27648 0.27783 0.28210 0.28428 0.28952 0.29370 0.29467 0.29939 0.30044 0.30404 0.30904 0.31292 0.31991 0.32947 0.33247 0.33662 0.34215 0.35208 0.35721 0.35828 0.36534 0.36870 0.38209 0.38584 0.39775 0.40840 0.41202 0.42038 0.42763 0.43360 0.43906 0.45185 0.45920 0.46240 0.46591 0.47983 0.48970 0.49720 0.50122 0.50878 0.51266 0.51808 0.52565 0.53086 0.53450 0.53832 0.54581 0.54856 0.54894 0.55646 0.56314 0.56633 0.57141 0.57503 0.58260 0.58913 0.59217 0.60310 0.60651 0.61295 0.61878 0.62455 0.62877 0.63152 0.64045 0.64138 0.64936 0.65409 0.65984 0.66312 0.68122 0.68727 0.69848 0.71394 0.72437 0.73514 0.77589 0.83128 0.91927 0.92889 0.93527 0.94877 0.95082 0.96042 0.97314 0.97371 0.97472 0.98113 0.98305 0.98622 0.99146 1.00275 1.00542 1.01213 1.01826 1.02544 1.02690 1.03483 1.03858 1.04257 1.04396 1.05404 1.05800 1.05967 1.06385 1.06926 1.07085 1.07976 1.08341 1.08547 1.09913 1.09992 1.10519 1.11556 1.11911 1.12380 1.13591 1.14973 1.15490 1.15899 1.16735 1.17857 1.20040 1.21089 1.22749 1.24071 1.25253 1.26555 1.26828 1.27290 1.28168 1.29388 1.29658 1.30356 1.30468 1.31586 1.32208 1.32690 1.33017 1.33334 1.34187 1.34719 1.35001 1.35655 1.36567 1.37092 1.37768 1.38318 1.38848 1.39017 1.40406 1.40646 1.41042 1.41899 1.42603 1.43245 1.44206 1.44474 1.44880 1.45275 1.45541 1.46615 1.48150 1.48651 1.49209 1.49922 1.50262 1.50631 1.52104 1.52681 1.53400 1.53897 1.54589 1.55759 1.56606 1.57272 1.58097 1.58672 1.60053 1.60120 1.60759 1.61181 1.62975 1.63205 1.63840 1.65240 1.65682 1.66463 1.67772 1.68366 1.69351 1.70232 1.70569 1.72025 1.72903 1.73947 1.75224 1.75585 1.76559 1.76876 1.77731 1.78726 1.79441 1.80795 1.82124 1.82662 1.83769 1.84762 1.84850 1.87684 1.90410 1.96720 2.01111 2.01598 2.02229 2.02654 2.04773 2.07502 2.10729 2.16358 2.17901 2.19329 2.19642 2.20971 2.21832 2.22339 2.22934 2.24553 2.25291 2.26551 2.26845 2.28039 2.29492 2.29764 2.31725 2.32313 2.33459 2.34726 2.36302 2.37281 2.38688 2.39269 2.41234 2.41929 2.43124 2.44618 2.45466 2.48904 2.50226 2.51070 2.51489 2.52095 2.52733 2.59319 2.62076 2.63269 2.65017 2.67303 2.67450 2.68546 2.70074 2.70629 2.70923 2.72957 2.73469 2.74343 2.75241 2.76405 2.77424 2.79099 2.80763 2.81968 2.83012 2.84354 2.86375 2.88128 2.93533 2.95950 3.04760 3.06015 3.06724 3.07624 3.07777 3.08358 3.09820 3.10422 3.11222 3.11711 3.11865 3.12053 3.12343 3.12815 3.13285 3.14236 3.14296 3.15339 3.15769 3.16461 3.17148 3.17808 3.17993 3.18471 3.19068 3.20040 3.21937 3.22759 3.25498 3.27463 3.27971 3.28731 3.29146 3.29804 3.30491 3.31499 3.31678 3.32341 3.32830 3.33673 3.34206 3.35817 3.37279 3.39371 3.54206 3.54702 3.66697 3.67667 3.68347 3.69650 3.70140 3.70450 3.70698 3.71699 3.73695 3.75257 3.75667 3.77337 3.77641 3.78470 3.80528 3.82056 3.83505 3.84396 3.84575 3.85773 3.87673 3.88241 3.88696 3.89360 3.89557 3.90610 3.91006 3.91205 3.91812 3.92179 3.92409 3.93189 3.94366 3.95054 3.95733 3.96725 3.97534 4.01218 4.09909 4.21211 4.23683 4.39086 4.65172 4.67052 4.97058 4.97377 4.98072 4.99495 5.00305 5.00436 5.01036 5.02278 5.02522 5.03515 5.09157 5.09288 5.16720 5.18344 5.23255 5.33992 5.36175 5.37362 5.37692 5.38918 5.39466 5.40187 5.42232 5.43951 5.45282 5.46100 5.48525 5.50597 5.53719 5.61986 5.62498 5.63190 5.63625 5.64822 5.65599 5.66006 5.66093 5.67210 5.68360 5.70498 5.72209 5.74068 5.75456 5.75993 5.77785 6.35281 6.39032 6.42716 6.44770 6.48447 6.51070 6.55858 6.65733 6.71685 14.59023 49.86895 49.87922 49.88072 49.88478 49.89071 49.90484 49.90905 49.91853 49.93057 49.93459 49.93724 49.94610 49.95670 49.97075 50.00082 66.83949 66.85488 66.86967 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 1.046046 -0.438032 -0.447283 -0.436560 -0.889287 0.275161 0.337417 -0.745385 0.342898 -0.621329 0.455234 0.389135 0.410191 -0.603783 0.303661 -0.659314 0.394286 -0.774518 0.409364 0.313646 -0.894052 0.470257 0.399053 -0.682227 0.430940 0.312730 -0.549674 0.318668 0.267701 -0.794106 0.425204 0.310202 -0.586207 0.337180 0.282980 -0.769402 0.344925 0.417126 -0.582735 0.268055 0.283686 -0.710300 0.368966 0.316744 -0.656634 0.363434 0.417955 0.342434 0.485547 -0.00000 -6.1507 -1.5932 -2.4085 6.7949 -123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750 -2.8518 7.7330 -4.8812 2.3891 3.3636 -5.9750 -178.5330 -6.0646 -81.8107 -30.7525 19.7116 12.9321 -23.7953 -15.9054 28.1924 -14.9791 -3752.5708 -2616.9805 -1701.9001 4.0881 -17.4844 -44.5103 -184.6988 141.0755 81.6278 -1159.6406 -1020.6579 -819.9474 -4.9071 -70.4426 95.3425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8867013 RMSD=3.384e-09 Dipole=0.9628444,2.4872011,0.1827528 Quadrupole=-6.1782227,-0.6628409,6.8410636,1.4879462,-2.5856039,1.7024203 PG=C01 [X(B1F3H30O15)] 0 1.2056055436 -1.1235072589 -1.1248659654 0 2.5524883846 -1.2147831548 -0.7062066125 0 1.1936529771 -0.8561696008 -2.5285153087 0 0.5594134782 -2.3845971383 -0.9288745332 0 0.4844834855 -0.1131950905 -0.3813567657 0 -1.036058186 -2.3495899425 -3.7806625442 0 -2.8504112728 0.4765683662 0.9787159924 0 -2.0928255604 0.7648682478 -0.6163705234 0 -1.1915367753 0.3684290169 -0.5877521554 0 -3.1295496962 -2.3490280615 0.9849872569 0 -3.2157518651 -2.1480058636 -0.0315182523 0 -1.9302369012 1.7121073109 -0.7729146063 0 -3.1842882844 -1.4277092951 1.4388031282 0 -1.3226464224 -2.7619937556 -2.9597025622 0 -0.548004363 -2.7199904417 -2.3753397106 0 -3.1815986173 0.0566224209 1.8029019802 0 -2.6025251786 0.389315421 2.5156162904 0 2.6616073498 2.5061856008 1.5452013034 0 2.8827956367 1.5400451768 1.6974641694 0 3.3622252924 3.0229953974 1.9545341065 0 1.565756578 2.3848493874 -0.948789088 0 2.115335777 2.1608759233 -1.7339499201 0 2.1512484755 2.5686251696 -0.1866775991 0 -3.2801616321 -1.6290659978 -1.4325417136 0 -2.6579916275 -2.0604069607 -2.0616040087 0 -3.0149287974 -0.6908489111 -1.394572861 0 3.0911447723 -0.0746619923 1.8500172866 0 2.2727417457 -0.4372926638 2.2425841506 0 3.1432116786 -0.5139569005 0.9855509541 0 -1.2088878601 1.074950819 3.5001019199 0 -0.8174563777 1.8678387807 3.038840784 0 -1.3191744945 1.3093796666 4.4264880075 0 -0.7472952799 -3.1487763394 1.4400335404 0 -0.3020694269 -2.4253188425 1.9358234508 0 -0.2468630318 -3.1869836834 0.6096607095 0 0.4323537134 -0.8237709792 2.2845397588 0 0.3614880878 -0.4742373124 1.3680422944 0 -0.1061130192 -0.2316468264 2.8449638478 0 2.7631263553 1.3207995695 -3.1305948459 0 3.6939091821 1.0916776251 -3.2105923033 0 2.2849075951 0.4731758485 -3.0825748244 0 -0.907094283 3.3421318424 -0.6050843513 0 0.0054910938 3.1215809164 -0.9085746323 0 -1.1450474614 4.1824071966 -1.0086748795 0 -0.0766454688 3.0225631379 2.126948624 0 0.8800916918 2.8951948401 1.9822609246 0 0.8932340514 0.7664030267 -0.5293213088 0 -0.4609811783 3.2285271084 1.2562419915 0 -2.1887653243 -2.7243747085 1.1671849788 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:1.2056,-1.1235,-1.1249;2.5525,-1.2148,-.7062;1.1937,-.8562,-2.5285;.5594,-2.3846,-.9289;.4845,-.1132,-.3814;-1.0361,-2.3496,-3.7807;-2.8504,.4766,.9787;-2.0928,.7649,-.6164;-1.1915,.3684,-.5878;-3.1296,-2.349,.985;-3.2158,-2.148,-.0315;-1.9302,1.7121,-.7729;-3.1843,-1.4277,1.4388;-1.3226,-2.762,-2.9597;-.548,-2.72,-2.3753;-3.1816,.0566,1.8029;-2.6025,.3893,2.5156;2.6616,2.5062,1.5452;2.8828,1.54,1.6975;3.3622,3.023,1.9545;1.5658,2.3848,-.9488;2.1153,2.1609,-1.734;2.1512,2.5686,-.1867;-3.2802,-1.6291,-1.4325;-2.658,-2.0604,-2.0616;-3.0149,-.6908,-1.3946;3.0911,-.0747,1.85;2.2727,-.4373,2.2426;3.1432,-.514,.9856;-1.2089,1.075,3.5001;-.8175,1.8678,3.0388;-1.3192,1.3094,4.4265;-.7473,-3.1488,1.44;-.3021,-2.4253,1.9358;-.2469,-3.187,.6097;.4324,-.8238,2.2845;.3615,-.4742,1.368;-.1061,-.2316,2.845;2.7631,1.3208,-3.1306;3.6939,1.0917,-3.2106;2.2849,.4732,-3.0826;-.9071,3.3421,-.6051;.0055,3.1216,-.9086;-1.145,4.1824,-1.0087;-.0766,3.0226,2.1269;.8801,2.8952,1.9823;.8932,.7664,-.5293;-.461,3.2285,1.2562;-2.1888,-2.7244,1.1672; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF31/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/ CONF31 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 2143.9828853885 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) -0.0596549943 0.000000 1.413400 0.000000 1.428931 2.301271 0.000000 1.430498 2.321722 2.301565 0.000000 1.446912 2.365516 2.380173 2.337661 0.000000 3.685321 4.859808 2.961383 3.267943 4.343822 0.000000 4.841133 5.906857 5.516459 4.842734 3.649540 5.825009 0.000000 3.834603 5.050350 4.133401 4.129305 2.732901 4.563918 1.789233 0.000000 2.874136 4.066733 3.309884 3.280449 1.756020 4.196007 2.284159 0.985040 0.000000 4.974631 6.035910 5.767444 4.156030 4.463976 5.205202 2.839358 3.651780 3.689712 0.000000 4.668341 5.882066 5.229406 3.887557 4.237285 4.341403 2.835919 3.176138 3.277085 1.039771 0.000000 4.242415 5.354060 4.408726 4.796423 3.052199 5.132591 2.332700 0.973757 1.544485 4.584909 4.135540 0.000000 5.092750 6.128378 5.935709 4.531758 4.301257 5.719054 1.987317 3.197253 3.362157 1.028481 1.637578 4.040147 0.000000 3.527509 4.742233 3.185883 2.794430 4.114574 0.962385 5.322921 4.303851 3.929744 4.358442 3.540493 5.016850 4.959121 0.000000 2.680968 3.829453 2.555516 1.852329 3.440550 1.533077 5.173853 4.198176 3.626009 4.253679 3.596879 4.911397 4.813280 0.971244 0.000000 5.404821 6.386850 6.223921 5.236156 4.270829 6.447433 0.982508 2.745891 3.126147 2.541426 2.868214 3.307774 1.528338 5.838039 5.665960 0.000000 5.481205 6.287085 6.434708 5.436632 4.263167 7.042624 1.559206 3.195336 3.409138 3.181054 3.647183 3.607795 2.190788 6.445770 6.149007 0.976715 0.000000 4.735385 4.350443 5.482289 5.870266 3.913138 8.100377 5.901068 5.505380 4.895530 7.577891 7.660998 5.204734 7.047081 7.995133 7.279091 6.341122 5.756208 0.000000 4.227650 3.670942 5.143340 5.262944 3.578631 7.777953 5.875138 5.541799 4.816127 7.195888 7.333715 5.412731 6.758992 7.608054 6.819533 6.244080 5.664124 1.002764 0.000000 5.597070 5.068923 6.312556 6.738832 4.855252 9.005668 6.784789 6.439431 5.852067 8.481851 8.599619 6.096520 7.932943 8.919857 8.186549 7.186375 6.544412 0.962035 1.579582 0.000000 3.531187 3.740300 3.624666 4.874499 2.780532 6.099497 5.182601 4.014980 3.434962 6.942261 6.652141 3.564475 6.542104 6.235113 5.706349 5.960690 5.775711 2.726830 3.074238 3.473300 0.000000 3.462046 3.555620 3.253213 4.871382 3.108148 5.870657 5.903735 4.572356 3.932180 7.432407 7.062948 4.182301 7.143551 6.128363 5.597108 6.707810 6.592075 3.342227 3.570578 3.987844 0.984215 0.000000 3.925083 3.839933 4.257982 5.255398 3.163568 6.874918 5.545398 4.631451 4.021932 7.310468 7.146704 4.211392 6.861547 6.940685 6.328164 6.221563 5.886438 1.806591 2.267847 2.501540 0.978462 1.600500 0.000000 4.524639 5.892283 4.670497 3.945484 4.192303 3.326985 3.229945 2.794069 3.010981 2.526950 1.495431 3.663447 2.879993 2.729031 3.089283 3.649569 4.485644 7.827636 7.604094 8.788359 6.310979 6.600447 6.976604 0.000000 4.084439 5.449888 4.062433 3.426350 4.060790 2.381062 3.964444 3.223398 3.197182 3.096351 2.107135 4.052433 3.595851 1.755549 2.232829 4.437385 5.191836 7.884221 7.602248 8.843832 6.232071 6.380536 6.933403 0.984312 0.000000 4.251217 5.634225 4.361802 3.982660 3.688655 3.515789 2.649987 1.890763 2.257828 2.902585 2.005381 2.708729 2.932519 3.098886 3.341412 3.287908 4.077550 7.147473 7.022872 8.104150 5.535460 5.879381 6.226762 0.975726 1.564616 0.000000 3.674951 2.850317 4.835574 4.412222 3.431501 7.342592 6.030349 5.801847 4.947768 6.679675 6.900426 5.940252 6.432798 7.059512 6.172099 6.274294 5.751189 2.634044 1.635225 3.111252 4.026080 4.335280 3.466771 7.333820 7.231634 6.941987 0.000000 3.598526 3.062371 4.909509 4.097028 3.191860 7.133340 5.355297 5.355090 4.545461 5.866944 6.182366 5.601623 5.604120 6.737569 5.873035 5.494279 4.952379 3.049856 2.139903 3.639168 4.318469 4.752692 3.866732 6.764733 6.743342 6.422823 0.977442 0.000000 2.929117 1.924099 4.033181 3.720260 3.016270 6.599442 6.074924 5.622956 4.695097 6.535673 6.643867 5.812697 6.409184 6.368876 5.457769 6.402878 6.014191 3.109085 2.189420 3.673816 3.825325 3.950563 3.443896 6.953443 6.732802 6.604466 0.971078 1.530924 0.000000 5.661566 6.089652 6.770942 5.891621 4.398286 8.047787 3.067580 4.221711 4.148497 4.662443 5.185296 4.380067 3.796639 7.514264 7.025607 2.794471 1.838894 4.566268 4.495296 5.203723 5.404361 6.294839 5.207103 5.994402 6.546980 5.507965 4.747070 3.998747 5.271467 0.000000 5.511568 5.906307 6.516152 5.976767 4.161405 8.021229 3.211332 4.025380 3.942124 5.229346 5.595171 3.973916 4.361496 7.594280 7.101699 3.224472 2.376187 3.839574 3.949507 4.469882 4.674205 5.609516 4.439401 6.187610 6.695761 5.570541 4.523690 3.936620 5.057256 0.997322 0.000000 6.565896 6.906933 7.705581 6.771593 5.328440 8.990302 3.863340 5.130833 5.103360 5.339039 5.951835 5.250655 4.460557 8.433973 7.943260 3.452713 2.478899 5.057745 5.015708 5.564399 6.194600 7.104358 5.908539 6.841649 7.432579 6.384454 5.291946 4.552160 5.922626 0.961931 1.577708 0.000000 3.807131 4.385801 4.977219 2.811260 3.748266 5.289400 4.216519 4.621240 4.084115 2.553782 3.043071 5.470346 2.983456 4.454021 3.844561 4.041298 4.137251 6.603807 5.935392 7.432606 6.455827 6.816248 6.613352 4.120269 4.134825 4.383898 4.934763 4.137252 4.720686 4.721951 5.265694 5.396398 0.000000 3.651796 4.073600 4.962835 2.991706 3.366587 5.763912 3.978825 4.460694 3.868412 2.984050 3.526596 5.206389 3.090217 5.012096 4.328215 3.803865 3.681090 5.766776 5.091590 6.565937 5.911640 6.351714 5.955103 4.566063 4.654348 4.632443 4.128783 3.267415 4.052935 3.939692 4.462451 4.602813 0.983577 0.000000 3.062055 3.668440 4.166045 1.913373 3.311368 4.538612 4.509576 4.530769 3.868742 3.025380 3.210122 5.361563 3.522924 3.752103 3.036280 4.534036 4.687401 6.461162 5.772597 7.307396 6.062976 6.298579 6.285867 3.974745 3.770726 4.232001 4.729411 4.071320 4.333471 5.238724 5.637173 5.994606 0.970264 1.530323 0.000000 3.508819 3.686791 4.873000 3.574682 2.759464 6.424254 3.764652 4.161200 3.508336 4.086857 4.519557 4.621746 3.762992 5.859933 5.125546 3.750696 3.276502 4.074899 3.454989 4.846717 4.694067 5.280985 4.535401 5.314881 5.474346 5.043540 2.796273 1.880998 3.021938 2.788621 3.061986 3.493727 2.740513 1.796089 2.975118 0.000000 2.710844 3.106670 4.002691 2.994073 1.790496 5.655019 3.372225 3.390713 2.635736 3.981070 4.190097 3.823062 3.672417 5.176825 4.459091 3.608930 3.293634 3.768933 3.243893 4.645324 3.871995 4.431948 3.857384 4.736931 4.836907 4.367969 2.800533 2.102161 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3.332611 6.213056 6.814304 6.262223 2.873286 3.038248 3.509823 0.000000 5.090203 5.188129 5.875216 6.037694 3.846245 8.024381 4.557796 4.486582 4.157061 6.676350 6.801846 4.109578 5.958358 7.828080 7.249721 4.958527 4.323485 1.875139 2.434823 2.485576 3.053137 3.984379 2.535110 7.031182 7.309505 6.279642 3.704901 3.621148 4.211586 3.159267 2.247997 3.650456 6.282674 5.450461 6.336162 3.757998 3.463999 3.390279 5.671493 6.175433 5.787248 3.176184 3.028714 3.834554 0.975963 0.000000 2.005994 2.590273 2.592252 3.193725 0.981154 4.899265 4.046364 2.987329 2.123221 5.308656 5.062149 2.987588 5.031285 4.823532 4.199987 4.748401 4.651255 3.233826 3.084712 4.166253 1.802112 2.211157 2.224412 4.896050 4.790610 4.259810 3.346559 3.321955 2.999426 4.555257 4.107481 5.454321 4.679565 4.206278 4.269235 3.264794 2.328504 3.657950 3.251227 3.890861 2.922643 3.143454 2.545345 4.006676 3.617554 3.292411 0.000000 5.233296 5.716223 5.809212 6.109264 3.839628 7.537673 3.655089 3.498458 3.480544 6.189019 6.176908 2.928433 5.397246 7.375839 6.969994 4.214448 3.772712 3.218048 3.771802 3.891884 3.111530 4.088831 3.056343 6.226841 6.618745 5.376893 4.886842 4.678071 5.202852 3.198775 2.270728 3.803956 6.386373 5.696759 6.451565 4.275110 3.794657 3.823973 5.768763 6.463888 5.827280 1.917409 2.217085 2.551016 0.973789 1.560990 3.329293 0.000000 4.397502 5.316761 5.346882 3.472953 4.045059 5.094153 3.274039 3.919833 3.693197 1.029153 1.680414 4.849041 1.657161 4.216963 3.904049 3.020563 3.418264 7.143373 6.647346 8.029052 6.684157 7.127941 6.977429 3.024802 3.329580 3.373481 5.946822 5.127599 5.774852 4.564815 5.145096 5.258367 1.527219 2.059092 2.072637 3.425061 3.406942 3.655964 7.704257 8.266381 6.949715 6.448730 6.580178 7.316239 6.197539 6.454595 4.956045 6.199210 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:-.0254,1.888,.663;-.969,2.1692,1.677;-.0838,2.9398,-.3025;1.2915,1.8991,1.2215;-.2617,.5941,.06;2.6556,3.5289,-1.2609;1.6251,-2.2038,-1.3295;1.0132,-.6638,-2.0042;.6332,-.1475,-1.2563;3.7688,-1.3092,.3035;3.7773,-.5843,-.4419;.2576,-.8064,-2.6017;3.137,-2.0397,-.0501;3.0776,2.8773,-.6921;2.4413,2.7224,.0252;2.0842,-2.8749,-.778;1.3784,-3.3265,-.276;-3.7935,-.9799,.6614;-3.3014,-.6582,1.4737;-4.6883,-1.1953,.9415;-2.7121,.6321,-1.2537;-2.8892,1.6003,-1.261;-3.3242,.1966,-.6267;3.5835,.3512,-1.5923;3.4837,1.298,-1.3423;2.744,.0972,-2.0197;-2.3542,-.1077,2.6876;-1.5471,-.6591,2.6992;-2.0177,.7848,2.505;-.1802,-3.771,.5927;-.9693,-3.5066,.0431;-.3389,-4.6658,.908;2.5624,-.3463,2.338;1.7026,-.8198,2.4001;2.2968,.5702,2.162;.0426,-1.363,1.9813;-.0703,-.7673,1.207;-.0227,-2.2747,1.6362;-2.6626,3.3371,-1.1724;-3.1698,3.8951,-.5751;-1.7388,3.3941,-.8676;-1.6152,-1.0842,-2.9858;-2.0965,-.3536,-2.5297;-1.9877,-1.1612,-3.8695;-2.2218,-2.8491,-.8011;-2.8123,-2.2634,-.2905;-1.1491,.5772,-.3584;-2.0137,-2.377,-1.627;3.3331,-.9095,1.1458; 0.2324765 0.2068965 0.1641473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.54D-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= 613 613 613 613 613 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88670129354 -1471.88670129 1 1.467285434919e+03 -7.774682515673e+03 2.691587149066e+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. PT31405S Fri Jul 19 01:37:02 2024 -24.65935 -24.65048 -24.64544 -19.17909 -19.15961 -19.15453 -19.15325 -19.14730 -19.14694 -19.13918 -19.13883 -19.13838 -19.13574 -19.13567 -19.13393 -19.13366 -19.13146 -19.12789 -6.86356 -1.20702 -1.16667 -1.15901 -1.08661 -1.05488 -1.04679 -1.04530 -1.03980 -1.03599 -1.03508 -1.03202 -1.02803 -1.02392 -1.02233 -1.01837 -1.01457 -1.01337 -1.00659 -0.58945 -0.58695 -0.57976 -0.57783 -0.57497 -0.57033 -0.56465 -0.55882 -0.55695 -0.55391 -0.55025 -0.54921 -0.54815 -0.54565 -0.54446 -0.54029 -0.52494 -0.50642 -0.50456 -0.46514 -0.46008 -0.45605 -0.44920 -0.44051 -0.43597 -0.43218 -0.42917 -0.42120 -0.41927 -0.41654 -0.41279 -0.40671 -0.40525 -0.40396 -0.39526 -0.39053 -0.38701 -0.38432 -0.37783 -0.36747 -0.35522 -0.35414 -0.35123 -0.34950 -0.34477 -0.34080 -0.33846 -0.33643 -0.33584 -0.33498 -0.33203 -0.32963 -0.32861 -0.32432 -0.02427 0.00070 0.00280 0.00943 0.02123 0.03229 0.04523 0.05918 0.06148 0.07399 0.07509 0.07884 0.08264 0.09305 0.09548 0.10191 0.10393 0.11259 0.11880 0.12462 0.12593 0.12932 0.13388 0.13953 0.14321 0.14484 0.15020 0.15417 0.15628 0.16035 0.16360 0.16637 0.17122 0.17790 0.17938 0.18229 0.18480 0.19175 0.19213 0.19531 0.19690 0.20551 0.20672 0.20854 0.21192 0.21399 0.21680 0.22115 0.22206 0.22674 0.22937 0.23339 0.23542 0.23980 0.24059 0.24198 0.24598 0.24835 0.25049 0.25467 0.25826 0.26072 0.26557 0.26960 0.27241 0.27357 0.27648 0.27783 0.28210 0.28428 0.28952 0.29370 0.29467 0.29939 0.30044 0.30404 0.30904 0.31292 0.31991 0.32947 0.33247 0.33662 0.34215 0.35208 0.35721 0.35828 0.36534 0.36870 0.38209 0.38584 0.39775 0.40840 0.41202 0.42038 0.42763 0.43360 0.43906 0.45185 0.45920 0.46240 0.46591 0.47983 0.48970 0.49720 0.50122 0.50878 0.51266 0.51808 0.52565 0.53086 0.53450 0.53832 0.54581 0.54856 0.54894 0.55646 0.56314 0.56633 0.57141 0.57503 0.58260 0.58913 0.59217 0.60310 0.60651 0.61295 0.61878 0.62455 0.62877 0.63152 0.64045 0.64138 0.64936 0.65409 0.65984 0.66312 0.68122 0.68727 0.69848 0.71394 0.72437 0.73514 0.77589 0.83128 0.91927 0.92889 0.93527 0.94877 0.95082 0.96042 0.97314 0.97371 0.97472 0.98113 0.98305 0.98622 0.99146 1.00275 1.00542 1.01213 1.01826 1.02544 1.02690 1.03483 1.03858 1.04257 1.04396 1.05404 1.05800 1.05967 1.06385 1.06926 1.07085 1.07976 1.08341 1.08547 1.09913 1.09992 1.10519 1.11556 1.11911 1.12380 1.13591 1.14973 1.15490 1.15899 1.16735 1.17857 1.20040 1.21089 1.22749 1.24071 1.25253 1.26555 1.26828 1.27290 1.28168 1.29388 1.29658 1.30356 1.30468 1.31586 1.32208 1.32690 1.33017 1.33334 1.34187 1.34719 1.35001 1.35655 1.36567 1.37092 1.37768 1.38318 1.38848 1.39017 1.40406 1.40646 1.41042 1.41899 1.42603 1.43245 1.44206 1.44474 1.44880 1.45275 1.45541 1.46615 1.48150 1.48651 1.49209 1.49922 1.50262 1.50631 1.52104 1.52681 1.53400 1.53897 1.54589 1.55759 1.56606 1.57272 1.58097 1.58672 1.60053 1.60120 1.60759 1.61181 1.62975 1.63205 1.63840 1.65240 1.65682 1.66463 1.67772 1.68366 1.69351 1.70232 1.70569 1.72025 1.72903 1.73947 1.75224 1.75585 1.76559 1.76876 1.77731 1.78726 1.79441 1.80795 1.82124 1.82662 1.83769 1.84762 1.84850 1.87684 1.90410 1.96720 2.01111 2.01598 2.02229 2.02654 2.04773 2.07502 2.10729 2.16358 2.17901 2.19329 2.19642 2.20971 2.21832 2.22339 2.22934 2.24553 2.25291 2.26551 2.26845 2.28039 2.29492 2.29764 2.31725 2.32313 2.33459 2.34726 2.36302 2.37281 2.38688 2.39269 2.41234 2.41929 2.43124 2.44618 2.45466 2.48904 2.50226 2.51070 2.51489 2.52095 2.52733 2.59319 2.62076 2.63269 2.65017 2.67303 2.67450 2.68546 2.70074 2.70629 2.70923 2.72957 2.73469 2.74343 2.75241 2.76405 2.77424 2.79099 2.80763 2.81968 2.83012 2.84354 2.86375 2.88128 2.93533 2.95950 3.04760 3.06015 3.06724 3.07624 3.07777 3.08358 3.09820 3.10422 3.11222 3.11711 3.11865 3.12053 3.12343 3.12815 3.13285 3.14236 3.14296 3.15339 3.15769 3.16461 3.17148 3.17808 3.17993 3.18471 3.19068 3.20040 3.21937 3.22759 3.25498 3.27463 3.27971 3.28731 3.29146 3.29804 3.30491 3.31499 3.31678 3.32341 3.32830 3.33673 3.34206 3.35817 3.37279 3.39371 3.54206 3.54702 3.66697 3.67667 3.68347 3.69650 3.70140 3.70450 3.70698 3.71699 3.73695 3.75257 3.75667 3.77337 3.77641 3.78470 3.80528 3.82056 3.83505 3.84396 3.84575 3.85773 3.87673 3.88241 3.88696 3.89360 3.89557 3.90610 3.91006 3.91205 3.91812 3.92179 3.92409 3.93189 3.94366 3.95054 3.95733 3.96725 3.97534 4.01218 4.09909 4.21211 4.23683 4.39086 4.65172 4.67052 4.97058 4.97377 4.98072 4.99495 5.00305 5.00436 5.01036 5.02278 5.02522 5.03515 5.09157 5.09288 5.16720 5.18344 5.23255 5.33992 5.36175 5.37362 5.37692 5.38918 5.39466 5.40187 5.42232 5.43951 5.45282 5.46100 5.48525 5.50597 5.53719 5.61986 5.62498 5.63190 5.63625 5.64822 5.65599 5.66006 5.66093 5.67210 5.68360 5.70498 5.72209 5.74068 5.75456 5.75993 5.77785 6.35281 6.39032 6.42716 6.44770 6.48447 6.51070 6.55858 6.65733 6.71685 14.59023 49.86895 49.87922 49.88072 49.88478 49.89071 49.90484 49.90905 49.91853 49.93057 49.93459 49.93724 49.94610 49.95670 49.97075 50.00082 66.83949 66.85488 66.86967 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 1.046046 -0.438032 -0.447283 -0.436560 -0.889287 0.275161 0.337417 -0.745385 0.342898 -0.621329 0.455234 0.389135 0.410191 -0.603783 0.303661 -0.659314 0.394286 -0.774518 0.409364 0.313646 -0.894052 0.470257 0.399053 -0.682227 0.430940 0.312730 -0.549674 0.318668 0.267701 -0.794106 0.425204 0.310202 -0.586207 0.337180 0.282980 -0.769402 0.344925 0.417126 -0.582735 0.268055 0.283686 -0.710300 0.368966 0.316744 -0.656634 0.363434 0.417955 0.342434 0.485547 -0.00000 -6.1507 -1.5932 -2.4085 6.7949 -123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750 -2.8518 7.7330 -4.8812 2.3891 3.3636 -5.9750 -178.5330 -6.0646 -81.8107 -30.7525 19.7116 12.9321 -23.7953 -15.9054 28.1924 -14.9791 -3752.5708 -2616.9805 -1701.9001 4.0881 -17.4844 -44.5103 -184.6988 141.0755 81.6278 -1159.6406 -1020.6579 -819.9474 -4.9071 -70.4426 95.3425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8867013 RMSD=3.384e-09 Dipole=0.9628444,2.4872011,0.1827528 Quadrupole=-6.1782227,-0.6628409,6.8410636,1.4879462,-2.5856039,1.7024203 PG=C01 [X(B1F3H30O15)] 0 1.2056055436 -1.1235072589 -1.1248659654 0 2.5524883846 -1.2147831548 -0.7062066125 0 1.1936529771 -0.8561696008 -2.5285153087 0 0.5594134782 -2.3845971383 -0.9288745332 0 0.4844834855 -0.1131950905 -0.3813567657 0 -1.036058186 -2.3495899425 -3.7806625442 0 -2.8504112728 0.4765683662 0.9787159924 0 -2.0928255604 0.7648682478 -0.6163705234 0 -1.1915367753 0.3684290169 -0.5877521554 0 -3.1295496962 -2.3490280615 0.9849872569 0 -3.2157518651 -2.1480058636 -0.0315182523 0 -1.9302369012 1.7121073109 -0.7729146063 0 -3.1842882844 -1.4277092951 1.4388031282 0 -1.3226464224 -2.7619937556 -2.9597025622 0 -0.548004363 -2.7199904417 -2.3753397106 0 -3.1815986173 0.0566224209 1.8029019802 0 -2.6025251786 0.389315421 2.5156162904 0 2.6616073498 2.5061856008 1.5452013034 0 2.8827956367 1.5400451768 1.6974641694 0 3.3622252924 3.0229953974 1.9545341065 0 1.565756578 2.3848493874 -0.948789088 0 2.115335777 2.1608759233 -1.7339499201 0 2.1512484755 2.5686251696 -0.1866775991 0 -3.2801616321 -1.6290659978 -1.4325417136 0 -2.6579916275 -2.0604069607 -2.0616040087 0 -3.0149287974 -0.6908489111 -1.394572861 0 3.0911447723 -0.0746619923 1.8500172866 0 2.2727417457 -0.4372926638 2.2425841506 0 3.1432116786 -0.5139569005 0.9855509541 0 -1.2088878601 1.074950819 3.5001019199 0 -0.8174563777 1.8678387807 3.038840784 0 -1.3191744945 1.3093796666 4.4264880075 0 -0.7472952799 -3.1487763394 1.4400335404 0 -0.3020694269 -2.4253188425 1.9358234508 0 -0.2468630318 -3.1869836834 0.6096607095 0 0.4323537134 -0.8237709792 2.2845397588 0 0.3614880878 -0.4742373124 1.3680422944 0 -0.1061130192 -0.2316468264 2.8449638478 0 2.7631263553 1.3207995695 -3.1305948459 0 3.6939091821 1.0916776251 -3.2105923033 0 2.2849075951 0.4731758485 -3.0825748244 0 -0.907094283 3.3421318424 -0.6050843513 0 0.0054910938 3.1215809164 -0.9085746323 0 -1.1450474614 4.1824071966 -1.0086748795 0 -0.0766454688 3.0225631379 2.126948624 0 0.8800916918 2.8951948401 1.9822609246 0 0.8932340514 0.7664030267 -0.5293213088 0 -0.4609811783 3.2285271084 1.2562419915 0 -2.1887653243 -2.7243747085 1.1671849788 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:1.2056,-1.1235,-1.1249;2.5525,-1.2148,-.7062;1.1937,-.8562,-2.5285;.5594,-2.3846,-.9289;.4845,-.1132,-.3814;-1.0361,-2.3496,-3.7807;-2.8504,.4766,.9787;-2.0928,.7649,-.6164;-1.1915,.3684,-.5878;-3.1296,-2.349,.985;-3.2158,-2.148,-.0315;-1.9302,1.7121,-.7729;-3.1843,-1.4277,1.4388;-1.3226,-2.762,-2.9597;-.548,-2.72,-2.3753;-3.1816,.0566,1.8029;-2.6025,.3893,2.5156;2.6616,2.5062,1.5452;2.8828,1.54,1.6975;3.3622,3.023,1.9545;1.5658,2.3848,-.9488;2.1153,2.1609,-1.734;2.1512,2.5686,-.1867;-3.2802,-1.6291,-1.4325;-2.658,-2.0604,-2.0616;-3.0149,-.6908,-1.3946;3.0911,-.0747,1.85;2.2727,-.4373,2.2426;3.1432,-.514,.9856;-1.2089,1.075,3.5001;-.8175,1.8678,3.0388;-1.3192,1.3094,4.4265;-.7473,-3.1488,1.44;-.3021,-2.4253,1.9358;-.2469,-3.187,.6097;.4324,-.8238,2.2845;.3615,-.4742,1.368;-.1061,-.2316,2.845;2.7631,1.3208,-3.1306;3.6939,1.0917,-3.2106;2.2849,.4732,-3.0826;-.9071,3.3421,-.6051;.0055,3.1216,-.9086;-1.145,4.1824,-1.0087;-.0766,3.0226,2.1269;.8801,2.8952,1.9823;.8932,.7664,-.5293;-.461,3.2285,1.2562;-2.1888,-2.7244,1.1672; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF31/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/ CONF31 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 2143.9828853885 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) -0.0596549943 0.000000 1.413400 0.000000 1.428931 2.301271 0.000000 1.430498 2.321722 2.301565 0.000000 1.446912 2.365516 2.380173 2.337661 0.000000 3.685321 4.859808 2.961383 3.267943 4.343822 0.000000 4.841133 5.906857 5.516459 4.842734 3.649540 5.825009 0.000000 3.834603 5.050350 4.133401 4.129305 2.732901 4.563918 1.789233 0.000000 2.874136 4.066733 3.309884 3.280449 1.756020 4.196007 2.284159 0.985040 0.000000 4.974631 6.035910 5.767444 4.156030 4.463976 5.205202 2.839358 3.651780 3.689712 0.000000 4.668341 5.882066 5.229406 3.887557 4.237285 4.341403 2.835919 3.176138 3.277085 1.039771 0.000000 4.242415 5.354060 4.408726 4.796423 3.052199 5.132591 2.332700 0.973757 1.544485 4.584909 4.135540 0.000000 5.092750 6.128378 5.935709 4.531758 4.301257 5.719054 1.987317 3.197253 3.362157 1.028481 1.637578 4.040147 0.000000 3.527509 4.742233 3.185883 2.794430 4.114574 0.962385 5.322921 4.303851 3.929744 4.358442 3.540493 5.016850 4.959121 0.000000 2.680968 3.829453 2.555516 1.852329 3.440550 1.533077 5.173853 4.198176 3.626009 4.253679 3.596879 4.911397 4.813280 0.971244 0.000000 5.404821 6.386850 6.223921 5.236156 4.270829 6.447433 0.982508 2.745891 3.126147 2.541426 2.868214 3.307774 1.528338 5.838039 5.665960 0.000000 5.481205 6.287085 6.434708 5.436632 4.263167 7.042624 1.559206 3.195336 3.409138 3.181054 3.647183 3.607795 2.190788 6.445770 6.149007 0.976715 0.000000 4.735385 4.350443 5.482289 5.870266 3.913138 8.100377 5.901068 5.505380 4.895530 7.577891 7.660998 5.204734 7.047081 7.995133 7.279091 6.341122 5.756208 0.000000 4.227650 3.670942 5.143340 5.262944 3.578631 7.777953 5.875138 5.541799 4.816127 7.195888 7.333715 5.412731 6.758992 7.608054 6.819533 6.244080 5.664124 1.002764 0.000000 5.597070 5.068923 6.312556 6.738832 4.855252 9.005668 6.784789 6.439431 5.852067 8.481851 8.599619 6.096520 7.932943 8.919857 8.186549 7.186375 6.544412 0.962035 1.579582 0.000000 3.531187 3.740300 3.624666 4.874499 2.780532 6.099497 5.182601 4.014980 3.434962 6.942261 6.652141 3.564475 6.542104 6.235113 5.706349 5.960690 5.775711 2.726830 3.074238 3.473300 0.000000 3.462046 3.555620 3.253213 4.871382 3.108148 5.870657 5.903735 4.572356 3.932180 7.432407 7.062948 4.182301 7.143551 6.128363 5.597108 6.707810 6.592075 3.342227 3.570578 3.987844 0.984215 0.000000 3.925083 3.839933 4.257982 5.255398 3.163568 6.874918 5.545398 4.631451 4.021932 7.310468 7.146704 4.211392 6.861547 6.940685 6.328164 6.221563 5.886438 1.806591 2.267847 2.501540 0.978462 1.600500 0.000000 4.524639 5.892283 4.670497 3.945484 4.192303 3.326985 3.229945 2.794069 3.010981 2.526950 1.495431 3.663447 2.879993 2.729031 3.089283 3.649569 4.485644 7.827636 7.604094 8.788359 6.310979 6.600447 6.976604 0.000000 4.084439 5.449888 4.062433 3.426350 4.060790 2.381062 3.964444 3.223398 3.197182 3.096351 2.107135 4.052433 3.595851 1.755549 2.232829 4.437385 5.191836 7.884221 7.602248 8.843832 6.232071 6.380536 6.933403 0.984312 0.000000 4.251217 5.634225 4.361802 3.982660 3.688655 3.515789 2.649987 1.890763 2.257828 2.902585 2.005381 2.708729 2.932519 3.098886 3.341412 3.287908 4.077550 7.147473 7.022872 8.104150 5.535460 5.879381 6.226762 0.975726 1.564616 0.000000 3.674951 2.850317 4.835574 4.412222 3.431501 7.342592 6.030349 5.801847 4.947768 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6.189019 6.176908 2.928433 5.397246 7.375839 6.969994 4.214448 3.772712 3.218048 3.771802 3.891884 3.111530 4.088831 3.056343 6.226841 6.618745 5.376893 4.886842 4.678071 5.202852 3.198775 2.270728 3.803956 6.386373 5.696759 6.451565 4.275110 3.794657 3.823973 5.768763 6.463888 5.827280 1.917409 2.217085 2.551016 0.973789 1.560990 3.329293 0.000000 4.397502 5.316761 5.346882 3.472953 4.045059 5.094153 3.274039 3.919833 3.693197 1.029153 1.680414 4.849041 1.657161 4.216963 3.904049 3.020563 3.418264 7.143373 6.647346 8.029052 6.684157 7.127941 6.977429 3.024802 3.329580 3.373481 5.946822 5.127599 5.774852 4.564815 5.145096 5.258367 1.527219 2.059092 2.072637 3.425061 3.406942 3.655964 7.704257 8.266381 6.949715 6.448730 6.580178 7.316239 6.197539 6.454595 4.956045 6.199210 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:-.0254,1.888,.663;-.969,2.1692,1.677;-.0838,2.9398,-.3025;1.2915,1.8991,1.2215;-.2617,.5941,.06;2.6556,3.5289,-1.2609;1.6251,-2.2038,-1.3295;1.0132,-.6638,-2.0042;.6332,-.1475,-1.2563;3.7688,-1.3092,.3035;3.7773,-.5843,-.4419;.2576,-.8064,-2.6017;3.137,-2.0397,-.0501;3.0776,2.8773,-.6921;2.4413,2.7224,.0252;2.0842,-2.8749,-.778;1.3784,-3.3265,-.276;-3.7935,-.9799,.6614;-3.3014,-.6582,1.4737;-4.6883,-1.1953,.9415;-2.7121,.6321,-1.2537;-2.8892,1.6003,-1.261;-3.3242,.1966,-.6267;3.5835,.3512,-1.5923;3.4837,1.298,-1.3423;2.744,.0972,-2.0197;-2.3542,-.1077,2.6876;-1.5471,-.6591,2.6992;-2.0177,.7848,2.505;-.1802,-3.771,.5927;-.9693,-3.5066,.0431;-.3389,-4.6658,.908;2.5624,-.3463,2.338;1.7026,-.8198,2.4001;2.2968,.5702,2.162;.0426,-1.363,1.9813;-.0703,-.7673,1.207;-.0227,-2.2747,1.6362;-2.6626,3.3371,-1.1724;-3.1698,3.8951,-.5751;-1.7388,3.3941,-.8676;-1.6152,-1.0842,-2.9858;-2.0965,-.3536,-2.5297;-1.9877,-1.1612,-3.8695;-2.2218,-2.8491,-.8011;-2.8123,-2.2634,-.2905;-1.1491,.5772,-.3584;-2.0137,-2.377,-1.627;3.3331,-.9095,1.1458; 0.2324765 0.2068965 0.1641473 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= 1.97D-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= 1114 1114 1114 1114 1114 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.89871842848 -1471.95228852183 -0.053570093355 -1471.95256119024 -0.000272668404 -1471.95293434471 -0.000373154473 -1471.95295829991 -0.000023955203 -1471.95295988607 -0.000001586154 -1471.95296002110 -0.000000135034 -1471.95296003919 -0.000000018093 -1471.95296003940 -0.000000000204 -1471.95296003953 -0.000000000132 -1471.95296004 10 1.467088478080e+03 -7.775125124170e+03 2.692160455657e+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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0.63349 0.63621 0.64361 0.64590 0.65628 0.66590 0.66679 0.67329 0.68212 0.68346 0.69569 0.70294 0.70753 0.71432 0.72453 0.73169 0.73777 0.74405 0.74687 0.75045 0.75354 0.76436 0.76895 0.77204 0.78110 0.79018 0.79255 0.79621 0.80116 0.80490 0.80767 0.80976 0.81954 0.82273 0.82752 0.83187 0.83885 0.84507 0.84871 0.85208 0.85911 0.86333 0.86426 0.86882 0.87580 0.88311 0.89062 0.90035 0.90153 0.90772 0.91064 0.91741 0.91963 0.92447 0.92482 0.93329 0.94146 0.94351 0.94840 0.95129 0.95356 0.96001 0.96467 0.96666 0.96936 0.97483 0.97714 0.98325 0.98500 0.98842 0.99248 1.00011 1.00569 1.00606 1.01095 1.01536 1.02136 1.02805 1.03060 1.03420 1.03760 1.04093 1.04660 1.04904 1.05681 1.05992 1.06412 1.06839 1.07206 1.07287 1.07453 1.07844 1.08429 1.09008 1.09584 1.09923 1.10276 1.11156 1.11412 1.11645 1.12147 1.12644 1.13621 1.13993 1.14194 1.14572 1.14999 1.15864 1.16475 1.16658 1.17316 1.17971 1.18098 1.18793 1.19435 1.19802 1.20108 1.20662 1.21017 1.21659 1.22588 1.23223 1.23354 1.23698 1.24412 1.24888 1.25606 1.26195 1.26963 1.27268 1.27685 1.28158 1.29383 1.29566 1.30185 1.30553 1.31240 1.31960 1.32384 1.32985 1.33130 1.33945 1.34674 1.35016 1.35090 1.35831 1.36079 1.37089 1.37490 1.37858 1.38274 1.38496 1.39318 1.39788 1.40003 1.40887 1.41229 1.42062 1.42522 1.43409 1.43654 1.44232 1.45186 1.45543 1.46488 1.47043 1.47358 1.47819 1.48021 1.48926 1.49649 1.50296 1.51229 1.51401 1.51898 1.52481 1.53233 1.53555 1.53962 1.54630 1.55112 1.55729 1.56227 1.56603 1.57280 1.57794 1.58207 1.59301 1.60253 1.60625 1.60844 1.62287 1.62581 1.63730 1.64035 1.65084 1.65254 1.67099 1.67424 1.68901 1.69851 1.70748 1.71197 1.71552 1.73558 1.74233 1.74569 1.75878 1.76796 1.77375 1.77740 1.77918 1.80484 1.81024 1.82200 1.82549 1.83854 1.84500 1.85272 1.86438 1.87239 1.89199 1.90091 1.92667 1.93577 1.94334 1.95695 1.96859 1.97478 1.98691 2.01444 2.02113 2.03381 2.05824 2.06898 2.08311 2.09953 2.10655 2.11321 2.12669 2.14225 2.15593 2.15896 2.17224 2.17807 2.19994 2.20775 2.21429 2.21873 2.22515 2.24969 2.25646 2.26300 2.26851 2.27636 2.28395 2.29142 2.31025 2.32211 2.34339 2.35243 2.36212 2.38526 2.40937 2.41300 2.45419 2.55591 2.56571 2.62932 2.69607 2.70834 2.72112 2.73282 2.73795 2.74768 2.75172 2.76137 2.76630 2.77946 2.78181 2.79165 2.80184 2.81142 2.82004 2.82537 2.83079 2.85661 2.85985 2.86269 2.87374 2.89340 2.90041 2.90558 2.91527 2.94535 2.95865 2.98010 2.99578 3.00792 3.02308 3.04462 3.11401 3.13406 3.13890 3.14937 3.15929 3.16650 3.17475 3.19076 3.19402 3.20934 3.21816 3.22517 3.23980 3.24681 3.25666 3.26337 3.27234 3.28005 3.28846 3.29291 3.30226 3.30969 3.31401 3.32163 3.33406 3.33955 3.34367 3.34516 3.35337 3.36296 3.36540 3.37126 3.37383 3.38347 3.38784 3.38993 3.40172 3.40660 3.41464 3.42210 3.42973 3.43256 3.43501 3.44514 3.44999 3.45198 3.45560 3.46011 3.46609 3.47448 3.48500 3.48881 3.49223 3.50032 3.50330 3.51538 3.51811 3.51952 3.52480 3.52732 3.53441 3.55170 3.55576 3.56024 3.56567 3.57673 3.58696 3.59386 3.59913 3.60673 3.61747 3.63328 3.63913 3.64307 3.66374 3.70466 3.71437 3.75264 3.78018 3.79447 3.81444 3.81997 3.83022 3.88952 3.89652 3.90594 3.91625 3.93470 3.95415 3.96603 3.97304 3.98454 4.00203 4.00691 4.01772 4.02616 4.03903 4.04473 4.05692 4.07146 4.09572 4.10038 4.10530 4.11924 4.13508 4.14268 4.15283 4.15544 4.16760 4.16825 4.17665 4.18128 4.18795 4.19806 4.20943 4.22001 4.24221 4.25231 4.25775 4.26478 4.28628 4.29188 4.30404 4.31525 4.31762 4.32691 4.33068 4.34391 4.34721 4.35113 4.36269 4.36889 4.37921 4.38756 4.40806 4.41368 4.43095 4.45254 4.46849 4.49302 4.62018 4.62561 4.62893 4.63065 4.64064 4.65546 4.68123 4.69302 4.69811 4.71033 4.71345 4.72612 4.73187 4.74023 4.75084 4.75736 4.76824 4.77706 4.78535 4.79322 4.80739 4.81753 4.83030 4.83225 4.84008 4.84882 4.85760 4.86007 4.86354 4.86999 4.87687 4.89169 4.89529 4.89770 4.90782 4.91648 4.92180 4.93571 4.95472 4.97173 4.98697 4.99949 5.02759 5.05630 5.06240 5.07534 5.08188 5.08704 5.08928 5.09268 5.10356 5.10553 5.11688 5.11919 5.13472 5.14630 5.14985 5.15625 5.16076 5.16554 5.16984 5.17435 5.17881 5.19298 5.19825 5.20782 5.21323 5.21586 5.22271 5.22758 5.23552 5.24945 5.25209 5.25725 5.27091 5.27927 5.28302 5.28364 5.28938 5.29100 5.30742 5.31115 5.31251 5.31975 5.32466 5.32750 5.33673 5.34341 5.34962 5.35378 5.35758 5.36377 5.37165 5.37644 5.38339 5.38945 5.39836 5.39935 5.40258 5.40733 5.42283 5.42765 5.42955 5.43347 5.44500 5.44966 5.45630 5.46149 5.46570 5.46973 5.47356 5.47857 5.49698 5.50667 5.51474 5.52269 5.52620 5.53632 5.53831 5.54351 5.55155 5.55512 5.55672 5.56721 5.57268 5.57367 5.57718 5.58266 5.59194 5.59563 5.59936 5.60350 5.61036 5.61439 5.61718 5.62403 5.63444 5.64126 5.65323 5.65885 5.66832 5.67618 5.68357 5.69060 5.70487 5.71980 5.73875 5.74367 5.74936 5.75214 5.75560 5.75745 5.76179 5.77714 5.80491 5.83010 5.83433 5.84814 5.85041 5.85744 5.86745 5.87925 5.89376 5.91042 5.91989 5.92578 5.95299 5.97042 6.01451 6.15688 6.46014 6.51944 6.55390 6.59013 6.60283 6.64142 6.65889 6.66266 6.68216 6.69453 6.70334 6.72247 6.72912 6.74873 6.77619 6.82743 6.83521 6.86895 6.87964 6.90273 6.91347 6.91948 6.94928 6.95226 6.96215 6.97256 6.98203 6.98596 6.99469 7.00133 7.00788 7.01206 7.01747 7.02070 7.02482 7.03495 7.03823 7.04964 7.05157 7.06781 7.07523 7.08789 7.09613 7.10253 7.10851 7.12761 7.13188 7.15127 7.15794 7.18220 7.19649 7.26919 7.33652 7.37740 7.42270 7.45644 7.47859 7.67841 8.06465 8.08637 14.34130 14.35269 14.35794 14.35875 14.36795 14.37211 14.37478 14.38073 14.38132 14.38884 14.39306 14.39674 14.39921 14.40344 14.40503 14.40761 14.41091 14.41413 14.41806 14.42504 14.42817 14.43134 14.43610 14.43811 14.44188 14.44216 14.44893 14.45375 14.45802 14.46175 14.46515 14.46842 14.47245 14.48206 14.48798 14.49015 14.49594 14.50371 14.50914 14.52484 14.53105 14.54215 14.55665 14.57107 14.63419 14.65125 14.65293 14.65782 14.65893 14.66419 14.67046 14.67708 14.67979 14.68235 14.69027 14.69403 14.72500 14.73889 14.74690 14.83145 14.86127 15.01231 15.02409 15.02488 15.03007 15.03575 15.04968 15.05507 15.06013 15.06494 15.06902 15.07220 15.08572 15.08672 15.09833 16.07730 19.34942 19.38234 19.39282 19.40944 19.41697 19.42673 19.44117 19.45506 19.47703 19.51558 19.54262 19.57359 19.59863 19.63952 19.67998 49.99937 50.00581 50.01034 50.01890 50.02670 50.03610 50.04416 50.05513 50.05850 50.07011 50.07529 50.07865 50.09999 50.10650 50.25015 67.01057 67.06665 67.09344 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 1.376664 -0.492133 -0.480723 -0.504549 -1.281460 0.247132 0.377776 -0.850763 0.594879 -0.800948 0.560312 0.353897 0.507675 -0.617339 0.338595 -0.744382 0.377790 -0.771073 0.492688 0.272836 -0.822228 0.443588 0.352335 -0.712361 0.437132 0.286238 -0.603312 0.326611 0.273074 -0.772108 0.495509 0.261830 -0.643140 0.351848 0.290051 -0.874054 0.477338 0.401600 -0.594541 0.230395 0.333419 -0.678304 0.399777 0.273198 -0.688289 0.359815 0.522482 0.340051 0.575168 -0.00000 -5.6222 -1.7599 -2.3559 6.3448 -120.5982 -111.7435 -123.6549 2.0954 3.2797 -5.9761 -1.9326 6.9220 -4.9894 2.0954 3.2797 -5.9761 -165.7497 -8.4117 -78.7445 -28.4831 18.5663 12.5397 -22.5793 -15.9596 26.7334 -14.1532 -3695.7537 -2614.5707 -1690.1232 1.2010 -21.1026 -44.6199 -181.0583 137.6086 78.7950 -1144.7698 -1006.4995 -812.8532 -7.9049 -66.9304 90.3290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.95296 RMSD=3.311e-09 Dipole=0.7951092,2.3549209,0.2310185 Quadrupole=-5.775971,-0.6136038,6.3895748,1.9539126,-2.4440773,1.481371 PG=C01 [X(B1F3H30O15)] 0 1.2056055436 -1.1235072589 -1.1248659654 0 2.5524883846 -1.2147831548 -0.7062066125 0 1.1936529771 -0.8561696008 -2.5285153087 0 0.5594134782 -2.3845971383 -0.9288745332 0 0.4844834855 -0.1131950905 -0.3813567657 0 -1.036058186 -2.3495899425 -3.7806625442 0 -2.8504112728 0.4765683662 0.9787159924 0 -2.0928255604 0.7648682478 -0.6163705234 0 -1.1915367753 0.3684290169 -0.5877521554 0 -3.1295496962 -2.3490280615 0.9849872569 0 -3.2157518651 -2.1480058636 -0.0315182523 0 -1.9302369012 1.7121073109 -0.7729146063 0 -3.1842882844 -1.4277092951 1.4388031282 0 -1.3226464224 -2.7619937556 -2.9597025622 0 -0.548004363 -2.7199904417 -2.3753397106 0 -3.1815986173 0.0566224209 1.8029019802 0 -2.6025251786 0.389315421 2.5156162904 0 2.6616073498 2.5061856008 1.5452013034 0 2.8827956367 1.5400451768 1.6974641694 0 3.3622252924 3.0229953974 1.9545341065 0 1.565756578 2.3848493874 -0.948789088 0 2.115335777 2.1608759233 -1.7339499201 0 2.1512484755 2.5686251696 -0.1866775991 0 -3.2801616321 -1.6290659978 -1.4325417136 0 -2.6579916275 -2.0604069607 -2.0616040087 0 -3.0149287974 -0.6908489111 -1.394572861 0 3.0911447723 -0.0746619923 1.8500172866 0 2.2727417457 -0.4372926638 2.2425841506 0 3.1432116786 -0.5139569005 0.9855509541 0 -1.2088878601 1.074950819 3.5001019199 0 -0.8174563777 1.8678387807 3.038840784 0 -1.3191744945 1.3093796666 4.4264880075 0 -0.7472952799 -3.1487763394 1.4400335404 0 -0.3020694269 -2.4253188425 1.9358234508 0 -0.2468630318 -3.1869836834 0.6096607095 0 0.4323537134 -0.8237709792 2.2845397588 0 0.3614880878 -0.4742373124 1.3680422944 0 -0.1061130192 -0.2316468264 2.8449638478 0 2.7631263553 1.3207995695 -3.1305948459 0 3.6939091821 1.0916776251 -3.2105923033 0 2.2849075951 0.4731758485 -3.0825748244 0 -0.907094283 3.3421318424 -0.6050843513 0 0.0054910938 3.1215809164 -0.9085746323 0 -1.1450474614 4.1824071966 -1.0086748795 0 -0.0766454688 3.0225631379 2.126948624 0 0.8800916918 2.8951948401 1.9822609246 0 0.8932340514 0.7664030267 -0.5293213088 0 -0.4609811783 3.2285271084 1.2562419915 0 -2.1887653243 -2.7243747085 1.1671849788