Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 99 100 476 (5D, 7F) def2SVP 132 132 C1[X(C20H20BIN3O)] C1[X(C20H20BIN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 435.94896999999986 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:3.5584,-.6214,.4274;4.7327,-.9335,.42;.65,.1254,.113;-1.3841,1.6074,.5195;-.8866,.0101,2.1301;-2.4505,2.0793,1.2687;-1.1222,2.0297,-.4486;-1.9303,.4358,2.9305;-.2409,-.815,2.4221;-2.7379,1.4818,2.4888;-3.0524,2.8983,.8769;-2.1104,-.0628,3.8827;-3.5831,1.8231,3.0892;-.6288,.5786,.9383;2.4944,-1.6739,.495;3.1507,.8158,.4306;1.8063,1.2133,.3408;1.122,-1.3737,.4299;4.1457,1.7916,.5493;3.7714,3.1257,.5987;2.4077,3.4263,.54;1.4575,2.5086,.4149;5.1897,1.4758,.6053;4.5106,3.9231,.6906;2.0736,4.4687,.5987;.5914,-3.6023,.7094;1.9322,-3.9939,.7412;2.8984,-3.0055,.6391;.1968,-2.3444,.5577;3.9669,-3.2286,.6709;-.2021,-4.3517,.8102;2.1996,-5.0459,.8525;.1646,.1178,-2.1351;-.4685,.0872,-5.6852;-.1885,-1.2692,-6.3585;-.3949,-1.1968,-7.4059;.8384,-1.5335,-6.2148;-.8144,-2.0197,-5.9227;-1.9463,.4677,-5.8921;-2.1409,1.41,-5.4241;-2.1527,.5403,-6.9395;-2.5722,-.2829,-5.4564;.4323,1.1674,-6.3125;.2364,2.1102,-5.846;1.4592,.904,-6.167;.2273,1.2384,-7.3602; /usr/local/CompChem/Gaussian/g16/g16 Output=17_p_tBuI.log chk=17_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2151 1.4981 1.4939 1.588 1.6039 1.6032 2.2999 1.3861 1.0881 1.3433 1.3824 1.0877 1.3454 1.3885 1.0893 1.3933 1.0898 1.0915 1.4064 1.399 1.4049 1.3986 1.3435 1.3471 1.3865 1.0921 1.3977 1.0912 1.3268 1.0962 1.3971 1.3271 1.096 1.386 1.0911 1.0921 3.6062 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.4135 120.7175 118.8137 108.249 113.6537 109.8178 113.195 107.0509 104.6102 122.2752 121.6538 116.0571 121.7677 121.8292 116.3938 119.1895 119.1168 121.685 119.0295 119.3187 121.6458 118.7915 120.5996 120.6087 120.6186 119.6119 119.4773 122.7522 117.9236 119.3224 122.2221 118.5045 119.2651 120.4718 118.339 121.1751 119.7406 119.3613 120.7973 118.8335 118.8622 122.3035 117.9609 121.5554 120.4809 123.6322 119.9735 116.3942 119.0892 123.6175 120.0689 116.3134 117.8695 120.5132 121.615 119.0194 118.6838 122.2964 119.3191 113.9517 107.3744 106.9991 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 3 3 33 33 34 34 11 11 -1 -2 181.8406 estimate D2E/DX2|estimate D2E/DX2 178.8861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -176.2894 4.2051 6.3957 -173.1098 175.2583 -5.8019 -7.4352 171.5046 73.7017 -100.0579 -159.6299 26.6104 -42.8504 143.3899 143.662 -37.6893 16.728 -164.6232 -98.0094 80.6393 -141.6404 41.9813 -17.6111 166.0106 98.5797 -77.7986 -124.2306 -2.4612 115.1528 118.2394 -119.9912 -2.3772 -1.5306 120.2388 -122.1472 179.1984 0.2554 0.6121 -178.3309 -175.5468 -1.7788 5.7837 179.5517 -178.775 0.3464 0.0733 179.1948 175.2633 1.4319 -5.8297 -179.6611 0.8957 -178.9 179.8105 0.0148 -1.2242 178.5715 179.6757 -0.5287 6.8267 -176.848 -173.6744 2.6509 178.2365 -1.5371 -1.2866 178.9398 -4.8597 176.5304 176.2083 -2.4016 -177.8423 1.8339 1.1296 -179.1942 -176.8605 1.7783 174.4493 -1.8898 0.6261 -179.9848 -179.0384 0.3507 -1.3108 178.6563 179.2932 -0.7397 0.0981 -179.87 1.5367 -179.0081 -178.6128 0.8423 -0.2267 179.9177 -0.7015 179.0636 179.8497 -0.3852 -179.7599 -59.7599 60.2401 59.9999 179.9999 -60.0001 -60.0001 59.9999 179.9999 55.8085 175.8085 -64.1915 179.9889 -60.0111 59.9889 -60.0111 59.9889 179.9889 -56.1694 63.8307 -176.1693 179.8889 -60.1111 59.8889 59.8889 179.8889 -60.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 503 A 476 A 832 503 2483.8190488393 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00215 0.00234 0.00236 0.00258 0.00331 0.00347 0.00433 0.00658 0.00804 0.00989 0.01086 0.01327 0.01468 0.01694 0.01787 0.01929 0.02104 0.02165 0.02173 0.02189 0.02199 0.02206 0.02208 0.02232 0.02243 0.02252 0.02258 0.02297 0.02311 0.02378 0.02397 0.02450 0.02455 0.02543 0.02643 0.04038 0.04714 0.05210 0.05290 0.05318 0.05341 0.05341 0.05347 0.07575 0.07619 0.08585 0.10058 0.12140 0.13181 0.14242 0.15507 0.15927 0.15992 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16013 0.16043 0.16058 0.16197 0.16324 0.16747 0.19433 0.22000 0.22037 0.22109 0.22120 0.22689 0.23341 0.23454 0.23709 0.24111 0.24331 0.24597 0.24901 0.24987 0.26791 0.27572 0.28564 0.28854 0.30794 0.32426 0.33002 0.34106 0.34122 0.34413 0.34580 0.34582 0.34649 0.34672 0.34682 0.34836 0.34891 0.36063 0.36276 0.37188 0.37229 0.37230 0.37231 0.37232 0.37237 0.37260 0.37297 0.39183 0.41935 0.42206 0.44001 0.44113 0.44270 0.45189 0.45438 0.45893 0.46670 0.47017 0.47947 0.48565 0.54051 0.54714 0.54930 0.56555 0.58622 0.58775 0.97814 -1.94973125e-09 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 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 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 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0.03291 0.02241 -3.12524 -3.07825 0.02852 3.01724 -0.04082 0.00902 3.14043 -3.12629 0.00512 -0.02391 3.11813 3.12774 -0.01341 0.00494 -3.13708 0.03637 -3.12049 -3.10539 0.02093 -0.00609 3.13567 -0.01897 3.11776 3.13806 -0.00839 -3.13989 -1.05448 1.05720 1.38825 -2.80952 -0.69785 -1.38937 0.69604 2.80772 1.06695 -3.13126 -1.04580 2.81367 -1.38454 0.70092 -0.69184 1.39313 -2.80459 -1.06353 1.04808 3.13369 -2.80809 -0.69648 1.38913 0.69762 2.80923 -1.38834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000970 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.932228e-09 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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2153 1.4957 1.4939 1.5911 1.6087 1.6042 2.3025 1.3857 1.0874 1.3468 1.3851 1.0875 1.3452 1.3908 1.0899 1.3923 1.0899 1.0919 1.4079 1.3984 1.4062 1.3978 1.3429 1.3462 1.387 1.0921 1.3964 1.0912 1.3273 1.0962 1.3967 1.3272 1.0962 1.3862 1.0912 1.0921 3.4839 1.4938 1.4939 1.4938 1.1109 1.1017 1.1017 1.1019 1.1109 1.1018 1.1018 1.1016 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.6387 120.6781 118.6108 108.7933 115.1565 108.0263 112.6325 106.9864 104.775 122.273 121.6191 116.1034 122.0773 121.7632 116.1272 119.239 119.1114 121.6493 119.1331 119.2106 121.6554 118.7512 120.6325 120.6154 119.2624 120.8914 119.4937 122.737 117.8876 119.3717 122.3093 118.2997 119.3839 120.1035 119.0834 120.783 119.5121 119.6608 120.6553 118.956 118.7384 122.3047 117.83 121.6132 120.5542 123.5673 120.0462 116.3865 119.4353 123.6798 120.047 116.2732 117.7724 120.5898 121.6319 119.0512 118.6501 122.298 119.3831 95.6313 96.4501 96.2193 118.8529 118.909 118.8944 111.7213 111.6187 111.6378 106.7826 106.8026 108.0042 111.61 111.7707 111.6028 106.7409 108.0758 106.7667 111.6493 111.6199 111.7385 107.9941 106.7813 106.7818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 3 33 34 11 -1 179.4271 -DE/DX|=|0.0 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 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 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-0.3492 179.6602 -1.0868 178.6351 179.7977 -0.4805 -179.9053 -60.4195 60.5705 79.538 -160.9762 -39.9862 -79.605 39.8808 160.8708 61.1316 -179.408 -59.9197 161.2124 -79.3272 40.161 -39.6415 79.8189 -160.6928 -60.9333 60.0526 179.55 -160.892 -39.9061 79.5913 39.9737 160.9596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0357494299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 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9.184832 8.359905 9.142754 8.193843 10.153777 10.094571 6.910492 6.665985 6.283465 6.050654 6.498279 6.794454 7.076138 6.866797 6.387177 7.237399 7.714055 7.382217 7.831912 7.985159 7.429787 7.149863 7.797610 8.510678 8.742971 3.832453 2.158166 2.752842 3.286827 2.473423 3.702011 3.487762 3.701530 4.040700 4.255377 1.101641 1.782554 0.000000 8.207635 8.724560 7.243117 7.741601 9.250689 8.762635 6.822638 10.158311 9.593254 9.940201 8.751730 11.147557 10.795514 8.024976 8.293049 7.897144 7.497791 7.965116 8.388575 8.507855 8.144980 7.659564 8.893182 9.096484 8.495598 9.203868 9.495605 9.061759 8.484331 9.490826 9.767063 10.235744 5.041601 2.166735 3.031544 3.092029 3.286552 4.039358 3.031039 3.283275 3.094145 4.039196 1.110901 1.776188 1.776067 0.000000 C20H20BIN3O(2) 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 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.0184,-2.3623,.648;-2.328,-3.4862,.9915;-.8634,.3061,-.1568;-.5856,2.8072,.1715;-2.0752,2.1281,-1.4799;-.91,4.1383,-.0361;.1521,2.4973,.9078;-2.4441,3.4382,-1.7366;-2.4817,1.2924,-2.0447;-1.8543,4.4645,-1.0037;-.4159,4.9039,.5618;-3.1844,3.6404,-2.5106;-2.1238,5.5062,-1.1891;-1.1595,1.8208,-.5437;-1.7921,-2.0414,-.7953;-1.9242,-1.258,1.6496;-1.45,.0227,1.3141;-1.3468,-.78,-1.234;-2.3438,-1.5128,2.9583;-2.3063,-.484,3.8878;-1.8569,.7664,3.4585;-1.4419,1.0122,2.2219;-2.6956,-2.5153,3.2112;-2.6246,-.6344,4.9206;-1.8333,1.6107,4.1572;-1.4994,-1.4637,-3.4331;-1.8932,-2.7574,-3.0837;-2.0522,-3.0424,-1.7364;-1.2325,-.5113,-2.5482;-2.3785,-4.0224,-1.3819;-1.3955,-1.188,-4.489;-2.0813,-3.5076,-3.8534;1.4198,.0353,-.034;4.8787,-.339,.1495;4.9664,-1.4044,-.8939;6.0139,-1.7376,-1.0542;4.388,-2.2982,-.6109;4.592,-1.0508,-1.8679;5.2196,1.0665,-.2248;4.8104,1.7898,.4987;6.3181,1.2301,-.2545;4.8326,1.3256,-1.2234;4.9226,-.7333,1.5896;4.52,.0593,2.2405;4.3456,-1.6529,1.7765;5.9612,-.9315,1.9304; 0.1800198 0.1336089 0.1219682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 46 MxSgA2= 46. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 46 MxSgA2= 46. 1 0.7541 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00030 0.00060 0.00644 0.00036 0.00058 -0.00013 -0.00002 -0.00003 -0.00001 0.00016 0.00001 0.00001 -0.00001 -0.00054 0.00040 0.00041 -0.00100 -0.00089 -0.00029 0.00037 -0.00037 0.00044 0.00002 -0.00003 0.00002 -0.00034 0.00034 -0.00028 0.00040 0.00002 0.00002 -0.00003 0.00005 0.46321 -0.00709 0.01610 0.00282 0.00282 -0.00696 0.00280 0.01607 0.00281 -0.00716 0.00278 0.00283 0.01607 -0.34253 -0.36354 9.24000 0.40798 0.65042 -0.14640 -0.07139 -0.02826 -0.03465 0.18062 0.02333 0.04892 -0.05846 -0.17345 0.45442 0.45755 -1.12357 -0.99547 -0.32830 0.41807 -0.41610 0.14228 0.08044 -0.13059 0.07679 -0.38004 0.38769 -0.31193 0.12777 0.07867 0.07008 -0.12155 0.04397 520.73524 -7.96617 71.98095 12.62556 12.61430 -7.82888 12.51174 71.81756 12.55104 -8.04606 12.41840 12.64169 71.83801 -0.12222 -0.12972 3.29706 0.14558 0.23209 -0.05224 -0.02547 -0.01008 -0.01236 0.06445 0.00833 0.01746 -0.02086 -0.06189 0.16215 0.16327 -0.40092 -0.35521 -0.11715 0.14918 -0.14848 0.05077 0.02870 -0.04660 0.02740 -0.13561 0.13834 -0.11131 0.04559 0.02807 0.02501 -0.04337 0.01569 185.81128 -2.84253 25.68459 4.50511 4.50110 -2.79354 4.46450 25.62629 4.47852 -2.87104 4.43120 4.51087 25.63359 -0.11426 -0.12126 3.08213 0.13609 0.21696 -0.04883 -0.02381 -0.00943 -0.01156 0.06025 0.00778 0.01632 -0.01950 -0.05786 0.15158 0.15262 -0.37478 -0.33205 -0.10951 0.13945 -0.13880 0.04746 0.02683 -0.04356 0.02561 -0.12677 0.12932 -0.10405 0.04262 0.02624 0.02338 -0.04055 0.01467 173.69858 -2.65723 24.01026 4.21143 4.20768 -2.61143 4.17347 23.95576 4.18658 -2.68388 4.14233 4.21681 23.96258 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 0.000140 0.006269 0.012855 0.000630 0.000115 0.000292 0.000884 0.000294 0.000548 0.000257 0.000164 0.000225 0.000112 0.000774 0.002087 0.002116 -0.001207 -0.001058 -0.000486 0.002066 -0.000625 0.003522 0.000272 0.000209 0.000260 -0.000605 0.002067 -0.000471 0.003219 0.000273 0.000249 0.000195 0.003597 0.932592 0.005422 0.006052 -0.008031 -0.006850 0.007147 -0.007517 0.006814 -0.006476 -0.000729 -0.008390 -0.008549 0.003837 0.000152 -0.002826 -0.006474 -0.000311 -0.000730 0.000330 0.000045 0.000215 -0.000321 -0.000411 0.000212 -0.000059 0.000088 0.000224 -0.000608 -0.000884 0.000270 0.000598 0.000103 -0.001186 0.000136 -0.001858 -0.000227 -0.000344 -0.000277 0.000115 -0.000965 0.000178 -0.001499 -0.000107 -0.000263 -0.000132 -0.001685 -0.471075 0.000581 -0.001745 0.016333 -0.006583 0.008253 0.017921 0.001928 0.005344 -0.014620 -0.010094 0.000242 -0.008589 -0.000292 -0.003443 -0.006381 -0.000319 0.000615 -0.000622 -0.000930 -0.000509 -0.000227 0.000154 -0.000376 -0.000165 -0.000200 -0.000998 -0.001479 -0.001232 0.000937 0.000459 0.000382 -0.000880 0.000489 -0.001664 -0.000046 0.000135 0.000017 0.000490 -0.001103 0.000294 -0.001720 -0.000166 0.000014 -0.000063 -0.001912 -0.461517 -0.006003 -0.004307 -0.008302 0.013433 -0.015400 -0.010404 -0.008742 0.001132 0.015349 0.018484 0.008308 0.004751 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 0.000562 -0.001790 0.000620 -0.000925 -0.000325 -0.000587 -0.001085 -0.000389 -0.000172 -0.000320 -0.000540 -0.000199 -0.000302 -0.000674 -0.000893 -0.001027 0.000470 0.000457 0.000579 -0.000679 0.000389 -0.001647 0.000190 0.000016 -0.000133 0.000738 -0.000485 0.000798 -0.001643 0.000324 0.000117 0.000207 -0.001051 -0.064000 -0.019219 -0.007463 -0.004948 -0.002553 0.024200 0.005992 0.008649 0.005616 -0.005498 0.000911 -0.001863 -0.002344 -0.000191 0.000848 0.000353 -0.000726 -0.000093 0.000353 -0.000226 0.000451 0.000320 -0.000582 -0.000022 0.000123 0.000036 0.001415 0.000461 0.000363 -0.000372 -0.000059 -0.000697 0.000254 -0.000943 0.000516 -0.000271 -0.000341 -0.000424 0.000493 0.000390 0.000176 0.000933 0.000133 0.000471 0.000296 0.000220 0.132021 -0.015012 -0.004881 -0.000802 -0.006625 -0.005474 0.001636 -0.001360 -0.005360 0.022284 0.002953 0.001718 0.008586 -0.000118 -0.000282 0.000047 0.000203 -0.000475 0.000025 0.000299 -0.000022 -0.000019 -0.000129 0.000025 -0.000060 -0.000075 -0.000275 -0.000049 -0.000472 -0.000169 0.000410 0.000033 -0.000219 0.000130 -0.000158 -0.000065 -0.000081 0.000049 0.000177 0.000181 0.000172 -0.000028 0.000123 0.000124 0.000267 -0.000013 -0.005976 0.013426 0.006215 0.008650 0.010698 -0.005706 0.004374 -0.002819 -0.014312 -0.007935 0.005762 -0.014929 -0.003528 0.6956 -0.5715 0.4353 -0.1832 0.4447 0.8767 0.6947 0.6896 -0.2046 -4.0E-4 -3.0E-4 8.0E-4 -0.059 -0.042 0.101 -0.021 -0.015 0.036 -0.02 -0.014 0.034 1 C 13 -0.0274 0.3011 0.9532 0.2042 0.9351 -0.2895 0.9785 -0.1867 0.0871 -0.0036 -0.0031 0.0067 0.257 0.226 -0.484 0.092 0.081 -0.173 0.086 0.076 -0.161 2 O 17 -0.0252 0.9558 -0.293 -0.027 0.2923 0.9559 0.9993 0.032 0.0184 -0.0065 -0.0064 0.0129 -1.114 -1.092 2.206 -0.397 -0.39 0.787 -0.372 -0.364 0.736 3 B 11 0.5882 0.6801 0.4376 0.0552 -0.5736 0.8173 0.8069 -0.4565 -0.3749 -0.001 -5.0E-4 0.0015 -0.131 -0.069 0.2 -0.047 -0.024 0.071 -0.044 -0.023 0.067 4 C 13 0.2939 0.9116 0.2875 0.9557 -0.2748 -0.1055 0.0171 -0.3058 0.9519 -0.001 2.0E-4 8.0E-4 -0.132 0.029 0.103 -0.047 0.01 0.037 -0.044 0.01 0.034 5 C 13 -0.4132 -0.2355 0.8796 0.5681 0.6883 0.4511 0.7117 -0.6862 0.1506 -8.0E-4 -1.0E-4 9.0E-4 -0.107 -0.019 0.125 -0.038 -0.007 0.045 -0.036 -0.006 0.042 6 C 13 -0.0911 -0.3537 0.9309 0.5747 0.7448 0.3392 0.8133 -0.5659 -0.1354 -0.001 -7.0E-4 0.0017 -0.545 -0.35 0.895 -0.194 -0.125 0.319 -0.182 -0.117 0.298 7 H 1 -0.4472 -0.1629 0.8795 0.4561 0.8043 0.3809 0.7694 -0.5714 0.2854 -7.0E-4 -0.0 7.0E-4 -0.099 -0.002 0.101 -0.035 -0.001 0.036 -0.033 -0.001 0.034 8 C 13 0.3383 0.7282 -0.5961 -0.1411 0.6656 0.7329 0.9304 -0.1638 0.3279 -4.0E-4 -3.0E-4 7.0E-4 -0.206 -0.163 0.369 -0.073 -0.058 0.132 -0.069 -0.054 0.123 9 H 1 0.5116 0.7309 0.4518 -0.4122 0.6701 -0.6173 0.7539 -0.1295 -0.6441 -7.0E-4 -1.0E-4 8.0E-4 -0.096 -0.013 0.109 -0.034 -0.005 0.039 -0.032 -0.004 0.036 10 C 13 -0.0167 -0.0581 0.9982 0.7228 0.6891 0.0521 -0.6909 0.7223 0.0305 -4.0E-4 -4.0E-4 7.0E-4 -0.201 -0.188 0.389 -0.072 -0.067 0.139 -0.067 -0.063 0.13 11 H 1 -0.2512 0.058 0.9662 0.4422 0.8948 0.0612 0.861 -0.4426 0.2504 -2.0E-4 -2.0E-4 4.0E-4 -0.107 -0.086 0.194 -0.038 -0.031 0.069 -0.036 -0.029 0.065 12 H 1 0.3867 0.5346 0.7515 -0.5871 -0.4857 0.6476 0.7112 -0.6916 0.1261 -2.0E-4 -2.0E-4 4.0E-4 -0.125 -0.094 0.22 -0.045 -0.034 0.078 -0.042 -0.031 0.073 13 H 1 -0.4926 -0.0463 0.869 0.3287 0.9147 0.2351 0.8058 -0.4014 0.4354 -0.0018 -1.0E-4 0.0019 -0.069 -0.003 0.072 -0.025 -0.001 0.026 -0.023 -0.001 0.024 14 N 14 -0.1469 -0.0892 0.9851 0.2689 0.9548 0.1265 0.9519 -0.2835 0.1163 -0.0015 -9.0E-4 0.0024 -0.207 -0.116 0.323 -0.074 -0.041 0.115 -0.069 -0.039 0.108 15 C 13 0.1079 0.6547 0.7481 0.3134 0.6917 -0.6506 0.9435 -0.3047 0.1305 -0.0016 -9.0E-4 0.0025 -0.214 -0.121 0.335 -0.076 -0.043 0.12 -0.071 -0.04 0.112 16 C 13 0.9568 -0.2577 0.1344 0.1955 0.9128 0.3585 -0.2151 -0.3167 0.9238 -0.0014 3.0E-4 0.0011 -0.186 0.041 0.145 -0.066 0.015 0.052 -0.062 0.014 0.048 17 C 13 0.9583 -0.2676 0.1005 -0.2371 -0.548 0.8022 0.1596 0.7925 0.5886 -0.0012 2.0E-4 0.001 -0.16 0.026 0.133 -0.057 0.009 0.048 -0.053 0.009 0.045 18 C 13 0.8241 -0.4058 0.3951 0.1543 0.8321 0.5327 -0.545 -0.3781 0.7484 -0.0011 2.0E-4 9.0E-4 -0.148 0.031 0.117 -0.053 0.011 0.042 -0.049 0.01 0.039 19 C 13 0.1596 0.9316 0.3266 -0.1526 -0.3036 0.9405 0.9753 -0.1999 0.0937 -0.0014 -9.0E-4 0.0022 -0.185 -0.114 0.299 -0.066 -0.041 0.107 -0.062 -0.038 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0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 0.7549 open 1 1 1 -1335.22635802080 -1335.22635916159 -0.000001140785 -1335.22635925102 -0.000000089427 -1335.22635925500 -0.000000003984 -1335.22635925650 -0.000000001502 -1335.22635925669 -0.000000000191 -1335.22635925674 -0.000000000050 -1335.22635926 7 0.7549 1.139809081074e+03 -8.054203837401e+03 3.070956337962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572345582 LenY= 1572092070 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7549 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00031 0.00063 0.00613 0.00031 0.00051 -0.00018 -0.00002 -0.00011 -0.00001 0.00022 0.00001 0.00001 -0.00002 -0.00084 0.00039 0.00037 -0.00109 -0.00090 -0.00030 0.00037 -0.00037 0.00043 0.00002 -0.00003 0.00002 -0.00035 0.00036 -0.00030 0.00043 0.00002 0.00002 -0.00003 0.00004 0.22270 -0.03837 0.02418 0.00564 0.00566 -0.03858 0.00555 0.02410 0.00572 -0.03840 0.00565 0.00565 0.02419 -0.34613 -0.38463 8.79147 0.34858 0.57759 -0.20014 -0.08876 -0.12235 -0.06479 0.24972 0.03416 0.05188 -0.07994 -0.27007 0.43467 0.41514 -1.23081 -1.00925 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1335.2263593 0.754943 0. 0.75002 9.024E-9 2.67E-6 -4.0798824,4.2337565,-0.153874,-2.3206527,-10.7149065,1.1847197 C01 [X(C20H20B1I1N3O1)] -1.768484 0.7848059 2.1017948 0.000001406 0.000000879 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:3.5709,-.6003,.2328;4.7484,-.8922,.1598;.647,.1075,.0065;-1.3024,1.6864,.3908;-1.095,-.0981,1.8672;-2.3785,2.1932,1.1017;-.9227,2.166,-.5082;-2.1642,.3552,2.622;-.5687,-1.0193,2.1062;-2.82,1.5214,2.2366;-2.8596,3.1076,.755;-2.4746,-.2123,3.4992;-3.6684,1.8981,2.8113;-.6752,.5562,.7694;2.526,-1.6661,.3299;3.1427,.8294,.2977;1.79,1.2114,.2573;1.1469,-1.3827,.3274;4.1293,1.8116,.423;3.7446,3.1397,.5316;2.3778,3.4255,.5206;1.4356,2.5003,.3861;5.1772,1.5044,.4378;4.4781,3.9412,.6324;2.0326,4.4605,.6263;.6617,-3.6201,.6195;2.0063,-3.9959,.578;2.9534,-2.9928,.4418;.2437,-2.3666,.4962;4.0252,-3.201,.4232;-.1163,-4.3794,.7604;2.2926,-5.0452,.6653;.1998,.1033,-2.2521;-.508,.1132,-5.6633;-.1899,-1.3296,-5.8832;-.333,-1.6251,-6.9445;.8572,-1.5578,-5.628;-.8381,-1.9851,-5.2799;-1.9385,.5249,-5.5367;-2.0357,1.5127,-5.0582;-2.4352,.599,-6.5276;-2.5184,-.2006,-4.9439;.5088,1.142,-6.0365;.3175,2.1036,-5.5339;1.5287,.8182,-5.7749;.5069,1.345,-7.1287; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 132 C1[X(C20H20BIN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:3.5709,-.6003,.2328;4.7484,-.8922,.1598;.647,.1075,.0065;-1.3024,1.6864,.3908;-1.095,-.0981,1.8672;-2.3785,2.1932,1.1017;-.9227,2.166,-.5082;-2.1642,.3552,2.622;-.5687,-1.0193,2.1062;-2.82,1.5214,2.2366;-2.8596,3.1076,.755;-2.4746,-.2123,3.4992;-3.6684,1.8981,2.8113;-.6752,.5562,.7694;2.526,-1.6661,.3299;3.1427,.8294,.2977;1.79,1.2114,.2573;1.1469,-1.3827,.3274;4.1293,1.8116,.423;3.7446,3.1397,.5316;2.3778,3.4255,.5206;1.4356,2.5003,.3861;5.1772,1.5044,.4378;4.4781,3.9412,.6324;2.0326,4.4605,.6263;.6617,-3.6201,.6195;2.0063,-3.9959,.578;2.9534,-2.9928,.4418;.2437,-2.3666,.4962;4.0252,-3.201,.4232;-.1163,-4.3794,.7604;2.2926,-5.0452,.6653;.1998,.1033,-2.2521;-.508,.1132,-5.6633;-.1899,-1.3296,-5.8832;-.333,-1.6251,-6.9445;.8572,-1.5578,-5.628;-.8381,-1.9851,-5.2799;-1.9385,.5249,-5.5367;-2.0357,1.5127,-5.0582;-2.4352,.599,-6.5276;-2.5185,-.2006,-4.9439;.5088,1.142,-6.0365;.3175,2.1036,-5.5339;1.5287,.8182,-5.7749;.5069,1.345,-7.1287; coments 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_p_tBuI.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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 34 34 34 35 35 35 39 39 39 43 43 43 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 39 43 36 37 38 40 41 42 44 45 46 1.2153 1.4957 1.4939 1.5911 1.6087 1.6042 2.3025 1.3857 1.0874 1.3468 1.3851 1.0875 1.3452 1.3908 1.0899 1.3923 1.0899 1.0919 1.4079 1.3984 1.4062 1.3978 1.3429 1.3462 1.387 1.0921 1.3964 1.0912 1.3273 1.0962 1.3967 1.3272 1.0962 1.3862 1.0912 1.0921 3.4839 1.4938 1.4939 1.4938 1.1109 1.1017 1.1017 1.1019 1.1109 1.1018 1.1018 1.1016 1.1109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 33 33 33 35 35 39 34 34 34 36 36 37 34 34 34 40 40 41 34 34 34 44 44 45 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 34 34 34 34 34 34 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 35 39 43 39 43 43 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.6387 120.6781 118.6108 108.7933 115.1565 108.0263 112.6325 106.9864 104.775 122.273 121.6191 116.1034 122.0773 121.7632 116.1272 119.239 119.1114 121.6493 119.1331 119.2106 121.6554 118.7512 120.6325 120.6154 119.2624 120.8914 119.4937 122.737 117.8876 119.3717 122.3093 118.2997 119.3839 120.1035 119.0834 120.783 119.5121 119.6608 120.6553 118.956 118.7384 122.3047 117.83 121.6132 120.5542 123.5673 120.0462 116.3865 119.4353 123.6798 120.047 116.2732 117.7724 120.5898 121.6319 119.0512 118.6501 122.298 119.3831 95.6313 96.4501 96.2193 118.8529 118.909 118.8944 111.7213 111.6187 111.6378 106.7826 106.8026 108.0042 111.61 111.7707 111.6028 106.7409 108.0758 106.7667 111.6493 111.6199 111.7385 107.9941 106.7813 106.7818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 3 3 33 33 34 34 11 11 -1 -2 179.4271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1448 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 33 33 33 39 39 39 43 43 43 33 33 33 35 35 35 43 43 43 33 33 33 35 35 35 39 39 39 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 35 39 43 35 39 43 35 39 43 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -175.6754 5.0331 7.3981 -171.8935 173.9413 -7.0371 -9.1335 169.8882 64.2646 -108.8848 -168.2252 18.6253 -51.5377 135.3129 148.8139 -33.1654 19.8837 -162.0957 -94.7153 83.3054 -146.9804 37.7522 -21.4306 163.3021 94.5015 -80.7659 -121.0839 -1.1535 118.9149 122.0615 -118.0082 2.0602 2.1074 122.0377 -117.8939 179.4019 -0.4217 0.2031 -179.6204 -173.5514 -0.305 7.203 -179.5506 -178.0304 1.6367 -0.1766 179.4905 173.4256 0.2918 -8.5999 178.2663 -0.084 -179.7359 179.735 0.083 0.071 179.723 -179.5876 0.0644 8.7328 -176.0479 -171.9858 3.2335 177.8811 -1.851 -1.435 178.8329 -5.4251 176.5883 175.5634 -2.4231 -177.7666 1.8861 1.2844 -179.0628 -176.3719 1.6348 172.8744 -2.3378 0.5166 179.9333 -179.1231 0.2936 -1.3702 178.6555 179.2067 -0.7677 0.2829 -179.7419 2.0838 -178.791 -177.926 1.1992 -0.3492 179.6602 -1.0868 178.6351 179.7977 -0.4805 -179.9053 -60.4195 60.5705 79.538 -160.9762 -39.9862 -79.605 39.8808 160.8708 61.1316 -179.408 -59.9197 161.2124 -79.3272 40.161 -39.6415 79.8189 -160.6928 -60.9333 60.0526 179.55 -160.892 -39.9061 79.5913 39.9737 160.9596 -79.543 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00059 0.00078 0.00084 0.00296 0.00329 0.00374 0.00403 0.00495 0.00525 0.00672 0.00731 0.00796 0.01033 0.01163 0.01616 0.01678 0.01749 0.01799 0.01880 0.02030 0.02082 0.02189 0.02310 0.02421 0.02438 0.02487 0.02597 0.02752 0.02801 0.02813 0.02947 0.02954 0.03034 0.03152 0.03360 0.03981 0.03985 0.04232 0.04239 0.04306 0.04328 0.04443 0.04449 0.04601 0.05091 0.06650 0.08547 0.08562 0.10396 0.10594 0.10712 0.10861 0.11309 0.11626 0.11670 0.11720 0.11731 0.11734 0.12092 0.12267 0.12998 0.13195 0.13215 0.13514 0.13529 0.13791 0.13910 0.14104 0.14481 0.15630 0.15653 0.16163 0.18111 0.18884 0.19238 0.19657 0.20363 0.20460 0.20768 0.21141 0.21990 0.22130 0.22535 0.22945 0.24376 0.26431 0.27553 0.29055 0.29269 0.30429 0.30748 0.30772 0.31286 0.32825 0.32847 0.33864 0.33969 0.34149 0.34183 0.34366 0.34389 0.34431 0.35268 0.35411 0.35581 0.36258 0.36685 0.36704 0.36727 0.36848 0.37121 0.37184 0.37669 0.38307 0.39847 0.40421 0.43001 0.45133 0.45762 0.46049 0.46733 0.47614 0.48422 0.51246 0.52851 0.53161 0.53351 0.56693 0.57107 0.57380 0.87725 Angle between quadratic step and forces= 87.03 degrees. 1 2 3 0.01423998 0.00011595 0.00000000 0.00006351 0.00000036 0.00000036 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.29654 2.82649 2.82298 3.00681 3.03998 3.03155 4.35100 2.61868 2.05483 2.54505 2.61741 2.05506 2.54204 2.62819 2.05953 2.63104 2.05968 2.06331 2.66050 2.64254 2.65737 2.64138 2.53773 2.54396 2.62098 2.06380 2.63873 2.06204 2.50830 2.07150 2.63938 2.50796 2.07158 2.61956 2.06205 2.06370 6.58357 2.82287 2.82308 2.82286 2.09928 2.08183 2.08195 2.08230 2.09938 2.08219 2.08210 2.08180 2.09930 2.10554 2.10623 2.07015 1.89880 2.00986 1.88541 1.96581 1.86726 1.82867 2.13407 2.12265 2.02639 2.13065 2.12517 2.02680 2.08111 2.07889 2.12318 2.07927 2.08062 2.12329 2.07260 2.10543 2.10514 2.08152 2.10995 2.08556 2.14217 2.05753 2.08343 2.13470 2.06472 2.08364 2.09620 2.07840 2.10806 2.08588 2.08847 2.10583 2.07617 2.07238 2.13462 2.05652 2.12255 2.10407 2.15666 2.09520 2.03133 2.08454 2.15862 2.09521 2.02935 2.05552 2.10469 2.12288 2.07784 2.07084 2.13450 2.08363 1.66908 1.68337 1.67934 2.07437 2.07535 2.07510 1.94990 1.94811 1.94845 1.86371 1.86406 1.88503 1.94796 1.95077 1.94784 1.86298 1.88628 1.86343 1.94865 1.94814 1.95020 1.88485 1.86369 1.86369 3.13159 3.14412 -3.06611 0.08784 0.12912 -3.00011 3.03585 -0.12282 -0.15941 2.96511 1.12163 -1.90040 -2.93608 0.32507 -0.89950 2.36165 2.59729 -0.57885 0.34704 -2.82910 -1.65309 1.45395 -2.56529 0.65890 -0.37403 2.85016 1.64936 -1.40963 -2.11331 -0.02013 2.07546 2.13037 -2.05963 0.03596 0.03678 2.12996 -2.05764 3.13115 -0.00736 0.00355 -3.13497 -3.02904 -0.00532 0.12572 -3.13375 -3.10722 0.02857 -0.00308 3.13270 3.02685 0.00509 -0.15010 3.11133 -0.00147 -3.13698 3.13697 0.00145 0.00124 3.13676 -3.13440 0.00112 0.15242 -3.07262 -3.00172 0.05644 3.10461 -0.03231 -0.02505 3.12122 -0.09469 3.08205 3.06416 -0.04229 -3.10261 0.03292 0.02242 -3.12524 -3.07827 0.02853 3.01723 -0.04080 0.00902 3.14043 -3.12629 0.00512 -0.02391 3.11813 3.12775 -0.01340 0.00494 -3.13709 0.03637 -3.12049 -3.10539 0.02093 -0.00609 3.13566 -0.01897 3.11777 3.13806 -0.00839 -3.13994 -1.05452 1.05715 1.38820 -2.80956 -0.69789 -1.38937 0.69605 2.80772 1.06695 -3.13126 -1.04580 2.81369 -1.38452 0.70094 -0.69187 1.39310 -2.80462 -1.06349 1.04812 3.13374 -2.80809 -0.69649 1.38913 0.69767 2.80928 -1.38829 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.01869 0.01834 0.00004 0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00007 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00007 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00020 0.00018 0.00018 -0.00003 -0.00006 -0.00005 -0.00007 -0.00009 -0.00008 -0.00091 -0.00092 -0.00091 -0.00017 -0.00018 -0.00016 -0.00014 -0.00015 -0.00013 0.00061 0.00060 0.00058 0.00012 0.00012 0.00010 0.00008 0.00007 0.00005 0.00000 -0.00001 -0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.0184,-2.3623,.648;-2.328,-3.4862,.9915;-.8634,.3061,-.1568;-.5856,2.8072,.1715;-2.0752,2.1281,-1.4799;-.91,4.1383,-.0361;.1521,2.4973,.9078;-2.4441,3.4382,-1.7366;-2.4817,1.2924,-2.0447;-1.8543,4.4645,-1.0037;-.4159,4.9039,.5618;-3.1844,3.6404,-2.5106;-2.1238,5.5062,-1.1891;-1.1595,1.8208,-.5437;-1.7921,-2.0414,-.7953;-1.9242,-1.258,1.6496;-1.45,.0227,1.3141;-1.3468,-.78,-1.234;-2.3438,-1.5128,2.9583;-2.3063,-.484,3.8878;-1.8569,.7664,3.4585;-1.4419,1.0122,2.2219;-2.6956,-2.5153,3.2112;-2.6246,-.6344,4.9206;-1.8333,1.6107,4.1572;-1.4994,-1.4637,-3.4331;-1.8932,-2.7574,-3.0837;-2.0522,-3.0424,-1.7364;-1.2325,-.5113,-2.5482;-2.3785,-4.0224,-1.3819;-1.3955,-1.188,-4.489;-2.0813,-3.5076,-3.8534;1.4198,.0353,-.034;4.8787,-.339,.1495;4.9664,-1.4044,-.8939;6.0139,-1.7376,-1.0542;4.388,-2.2982,-.6109;4.592,-1.0508,-1.8679;5.2196,1.0665,-.2248;4.8104,1.7898,.4987;6.3181,1.2301,-.2545;4.8326,1.3256,-1.2234;4.9226,-.7333,1.5896;4.52,.0593,2.2405;4.3456,-1.6529,1.7765;5.9612,-.9315,1.9304; 0.1800198 0.1336089 0.1219682 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1335.22635925678 -1335.22635926 1 0.7549 1.139809086143e+03 -8.054203855717e+03 3.070956351209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572345582 LenY= 1572092070 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7549 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 13884 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 7.49D-14 1.00D-09 XBig12= 3.21D+02 3.05D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.49D-14 1.00D-09 XBig12= 4.74D+01 8.97D-01. 138 vectors produced by pass 2 Test12= 7.49D-14 1.00D-09 XBig12= 1.04D+00 1.21D-01. 138 vectors produced by pass 3 Test12= 7.49D-14 1.00D-09 XBig12= 1.88D-02 1.62D-02. 138 vectors produced by pass 4 Test12= 7.49D-14 1.00D-09 XBig12= 2.59D-04 1.81D-03. 138 vectors produced by pass 5 Test12= 7.49D-14 1.00D-09 XBig12= 3.18D-06 1.99D-04. 138 vectors produced by pass 6 Test12= 7.49D-14 1.00D-09 XBig12= 3.20D-08 2.62D-05. 88 vectors produced by pass 7 Test12= 7.49D-14 1.00D-09 XBig12= 2.73D-10 1.69D-06. 17 vectors produced by pass 8 Test12= 7.49D-14 1.00D-09 XBig12= 2.41D-12 9.61D-08. 3 vectors produced by pass 9 Test12= 7.49D-14 1.00D-09 XBig12= 2.63D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 7.49D-14 1.00D-09 XBig12= 4.21D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1077 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.871 14.024 299.468 3.325 8.925 291.215 262.557 23.353 345.348 7.787 5.697 324.746 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00031 0.00063 0.00613 0.00031 0.00051 -0.00018 -0.00002 -0.00011 -0.00001 0.00022 0.00001 0.00001 -0.00002 -0.00084 0.00039 0.00037 -0.00109 -0.00090 -0.00030 0.00037 -0.00037 0.00043 0.00002 -0.00003 0.00002 -0.00035 0.00036 -0.00030 0.00043 0.00002 0.00002 -0.00003 0.00004 0.22270 -0.03837 0.02418 0.00564 0.00566 -0.03858 0.00555 0.02410 0.00572 -0.03840 0.00565 0.00565 0.02419 -0.34614 -0.38465 8.79159 0.34861 0.57763 -0.20017 -0.08876 -0.12237 -0.06480 0.24975 0.03417 0.05189 -0.07995 -0.27009 0.43471 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Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C20H20BIN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:3.5709,-.6003,.2328;4.7484,-.8922,.1598;.647,.1075,.0065;-1.3024,1.6864,.3908;-1.095,-.0981,1.8672;-2.3785,2.1932,1.1017;-.9227,2.166,-.5082;-2.1642,.3552,2.622;-.5687,-1.0193,2.1062;-2.82,1.5214,2.2366;-2.8596,3.1076,.755;-2.4746,-.2123,3.4992;-3.6684,1.8981,2.8113;-.6752,.5562,.7694;2.526,-1.6661,.3299;3.1427,.8294,.2977;1.79,1.2114,.2573;1.1469,-1.3827,.3274;4.1293,1.8116,.423;3.7446,3.1397,.5316;2.3778,3.4255,.5206;1.4356,2.5003,.3861;5.1772,1.5044,.4378;4.4781,3.9412,.6324;2.0326,4.4605,.6263;.6617,-3.6201,.6195;2.0063,-3.9959,.578;2.9534,-2.9928,.4418;.2437,-2.3666,.4962;4.0252,-3.201,.4232;-.1163,-4.3794,.7604;2.2926,-5.0452,.6653;.1998,.1033,-2.2521;-.508,.1132,-5.6633;-.1899,-1.3296,-5.8832;-.333,-1.6251,-6.9445;.8572,-1.5578,-5.628;-.8381,-1.9851,-5.2799;-1.9385,.5249,-5.5367;-2.0357,1.5127,-5.0582;-2.4352,.599,-6.5276;-2.5185,-.2006,-4.9439;.5088,1.142,-6.0365;.3175,2.1036,-5.5339;1.5287,.8182,-5.7749;.5069,1.345,-7.1287; chk=17_p_tBuI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 5 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_p_tBuI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1259 A 1105 A 1105 1724 1259 100 99 2508.2483941638 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0363350556 0.000000 1.215278 0.000000 3.016907 4.224256 0.000000 5.385442 6.581333 2.537812 0.000000 4.969378 6.139330 2.557153 2.325349 0.000000 6.629805 7.822989 3.834454 1.385748 2.735587 0.000000 5.328648 6.477659 2.639383 1.087367 3.286114 2.170669 0.000000 6.285960 7.443296 3.847734 2.737377 1.385071 2.394898 3.823437 0.000000 4.563100 5.663594 2.675103 3.286552 1.087492 3.821555 4.135989 2.168154 0.000000 7.025674 8.210853 4.357971 2.395272 2.394692 1.390779 3.398389 1.392288 3.397043 0.000000 7.441334 8.615943 4.675169 2.139535 3.824575 1.089858 2.496803 3.397779 4.909681 2.170886 0.000000 6.882501 7.986613 4.695293 3.826458 2.140059 3.397656 4.911675 1.089936 2.494832 2.172378 4.324447 0.000000 8.080787 9.255219 5.449401 3.391478 3.390965 2.161920 4.316257 2.163098 4.314679 1.091858 2.519010 2.520379 0.000000 4.433470 5.646714 1.591133 1.346785 1.345189 2.385585 2.069997 2.385278 2.068956 2.771963 3.358732 3.358620 3.863810 0.000000 1.495712 2.359395 2.604001 5.089111 4.234826 6.288381 5.223105 5.598007 3.626430 6.509577 7.209280 6.096268 7.565176 3.921728 0.000000 1.493856 2.358187 2.614302 4.527893 4.613260 5.743699 4.354730 5.812989 4.523606 6.308054 6.436418 6.549011 7.338399 3.856671 2.570730 0.000000 2.540599 3.631351 1.608690 3.131457 3.553868 4.364987 2.975893 4.686224 3.736015 5.026453 5.046009 5.542932 6.065385 2.601690 2.970982 1.406218 0.000000 2.548884 3.638541 1.604229 3.927134 3.007959 5.080884 4.192240 4.387455 2.497992 5.274011 6.033102 4.954447 6.334172 2.697292 1.407876 2.979474 2.673507 0.000000 2.482972 2.786232 3.899197 5.433170 5.746820 6.554164 5.149302 6.823813 5.737413 7.187821 7.115789 7.561121 8.155691 4.977863 3.830564 1.397757 2.420744 4.371138 0.000000 3.755941 4.171587 4.366358 5.253908 5.974040 6.221955 4.879841 6.858348 6.195236 6.972725 6.608052 7.662982 7.854368 5.124985 4.961959 2.398859 2.759370 5.219338 1.386963 0.000000 4.208728 4.938847 3.777458 4.072482 5.127359 4.947587 3.679445 5.871325 5.563454 5.795425 5.252314 6.756623 6.643580 4.197086 5.097282 2.715605 2.305901 4.966996 2.383644 1.396355 0.000000 3.767840 4.747037 2.547837 2.856420 3.917876 3.892812 2.544273 4.749705 4.400401 4.742649 4.353651 5.686840 5.682947 2.895167 4.307030 2.390353 1.342907 3.894136 2.780516 2.400250 1.327333 0.000000 2.655535 2.450489 4.760266 6.482279 6.629648 7.616003 6.208168 7.745181 6.493702 8.196968 8.201296 8.418433 9.166984 5.938007 4.134288 2.148110 3.404652 4.958874 1.092117 2.176094 3.396157 3.872158 0.000000 4.648478 4.864024 5.455899 6.209384 6.992913 7.091436 5.798381 7.806288 7.228346 7.854320 7.385931 8.591319 8.676832 6.167145 5.945097 3.402791 3.849528 6.287606 2.168175 1.091187 2.165557 3.375435 2.542605 0.000000 5.304081 6.020351 4.610119 4.344386 5.665977 4.982446 3.909769 6.200784 6.243809 5.897375 5.077524 7.099595 6.621333 4.753565 6.153575 3.811230 3.279035 5.917529 3.384382 2.164313 1.096191 2.063185 4.319996 2.499973 0.000000 4.210964 4.934926 3.777696 5.662942 4.128877 6.578013 6.104201 5.272541 3.238657 6.416567 7.594776 5.453724 7.348848 4.387731 2.716187 5.104594 4.974687 2.307991 6.447155 7.430129 7.252262 6.173547 6.832506 8.469889 8.196115 0.000000 3.754605 4.162527 4.360258 6.578013 5.145188 7.602982 6.908507 6.364239 4.222145 7.515577 8.612081 6.551946 8.481133 5.286706 2.399918 4.965187 5.221600 2.762240 6.185271 7.344398 7.430874 6.523989 6.350377 8.313279 8.456578 1.396698 0.000000 2.479759 2.777447 3.888556 6.325254 5.176938 7.467200 6.522270 6.492495 4.366957 7.545234 8.432334 6.822191 8.566452 5.086275 1.398373 3.829610 4.366107 2.422557 4.946259 6.184010 6.444549 5.699193 5.017022 7.102289 7.512274 2.382572 1.386210 0.000000 3.776144 4.751703 2.554067 4.339104 2.969499 5.294730 4.786794 4.210191 2.251125 5.247037 6.297960 4.587902 6.233179 3.076050 2.393134 4.319433 3.905070 1.346205 5.706102 6.525031 6.172738 5.011871 6.271106 7.598469 7.058770 1.327158 2.401663 2.781598 0.000000 2.646926 2.433686 4.746823 7.229866 6.158780 8.400341 7.358961 7.469364 5.356989 8.511539 9.343987 7.787370 9.533997 6.027565 2.147654 4.127786 4.949046 3.405877 5.013671 6.347843 6.828902 6.261950 4.844389 7.159656 7.919016 3.395202 2.175298 1.092061 3.873169 0.000000 5.306193 6.015515 4.613382 6.191720 4.529096 6.959425 6.715817 5.484236 3.647838 6.656477 7.973807 5.516174 7.498789 4.967251 3.811737 6.161728 5.928246 3.280802 7.514467 8.455527 8.197242 7.062504 7.921144 9.505700 9.098390 1.096231 2.164662 3.383333 2.061813 4.319108 0.000000 4.645258 4.851187 5.449061 7.636311 6.115090 8.625774 7.982270 7.270258 5.145056 8.469188 9.644771 7.356261 9.399413 6.339977 3.403760 5.947165 6.289995 3.852359 7.102667 8.313788 8.472366 7.599127 7.160333 9.248465 9.509374 2.166244 1.091189 2.167692 3.376614 2.542028 2.500980 0.000000 4.246715 5.243846 2.302453 3.427414 4.322684 4.718341 2.925001 5.422991 4.565678 5.592658 5.237198 6.350571 6.619845 3.178106 3.899831 3.960973 3.170700 3.123906 5.051263 5.434517 4.844426 3.772606 5.828626 6.430708 5.534443 4.724739 5.298676 4.942210 3.695267 5.719213 5.410150 6.276789 0.000000 7.204954 7.908793 5.786254 6.305318 7.556282 7.320460 5.564175 8.452677 7.851830 8.350783 7.462586 9.376849 9.219139 6.450113 6.949082 7.026647 6.445112 6.392536 7.837850 8.100624 7.585458 6.787492 8.454559 8.896656 8.056857 7.401327 7.884171 7.674733 6.682324 8.281271 7.848645 8.631580 3.483874 0.000000 7.216761 7.816368 6.120008 7.049569 7.899671 8.123334 6.453405 8.892454 8.004418 8.998692 8.419142 9.721057 9.905215 6.931788 6.789119 7.346478 6.934100 6.353032 8.263812 8.752366 8.379291 7.524216 8.763077 9.592963 8.991065 6.946715 7.326611 7.256210 6.477639 7.812778 7.310563 7.927888 3.923027 1.493796 0.000000 8.234383 8.765197 7.230390 8.106219 8.975404 9.138006 7.492980 9.939451 9.074001 10.018811 9.384203 10.754235 10.895547 8.023689 7.816178 8.399641 8.026055 7.424866 9.273767 9.758130 9.411902 8.595530 9.729003 10.561242 9.997392 7.885652 8.226833 8.199332 7.499717 8.704033 8.185267 8.746440 5.028886 2.166517 1.110890 0.000000 6.529179 7.005883 5.879197 7.170338 7.881605 8.356310 6.576209 8.991736 7.882952 9.211640 8.736318 9.809063 10.180696 6.909742 6.188128 6.784950 6.570726 5.964938 7.659877 8.267011 8.059179 7.278128 8.051854 9.085306 8.758906 6.581946 6.765967 6.579943 6.207697 7.025125 7.051264 7.336718 3.819450 2.158165 1.101655 1.776078 0.000000 7.193566 7.873580 5.876274 6.771383 7.396480 7.781731 6.325132 8.347236 7.453870 8.527650 8.151197 9.104651 9.410532 6.563494 6.548965 7.407925 6.912614 5.978678 8.462421 9.002071 8.559319 7.575701 9.002863 9.916571 9.201657 6.302836 6.815329 6.937511 5.888885 7.593102 6.537520 7.383157 3.821809 2.158449 1.101718 1.776358 1.782614 0.000000 8.056503 8.897882 6.130730 6.073547 7.477745 6.858865 5.386094 8.163562 7.916696 7.886261 6.863205 9.081756 8.635213 6.431450 7.690832 7.742808 6.924044 6.895329 8.601822 8.715394 7.983385 7.096866 9.342712 9.534235 8.321165 7.863873 8.566658 8.488066 7.036878 9.217804 8.186916 9.348391 3.941890 1.493910 2.572345 3.030133 3.487431 2.752597 0.000000 7.993425 8.890186 5.901117 5.500843 7.172244 6.206812 4.729458 7.768034 7.738993 7.336831 6.084052 8.740619 8.046343 6.060295 7.742487 7.481226 6.555993 6.893277 8.254715 8.203930 7.366205 6.531889 9.068173 8.983902 7.586509 8.115343 8.857167 8.685719 7.148149 9.433977 8.500470 9.721085 3.854657 2.158351 3.488069 4.037668 4.257003 3.703806 1.101908 0.000000 9.122276 9.927192 7.241299 7.094331 8.529647 7.794251 6.401240 9.156890 8.980277 8.820986 7.714229 10.059698 9.509150 7.506405 8.761844 8.817648 8.016339 7.984332 9.637118 9.719922 8.990626 8.148435 10.357832 10.499053 9.276419 8.858507 9.556642 9.513744 8.081140 10.222063 9.125633 10.293066 5.046691 2.167271 3.029244 3.088576 4.037501 3.284065 1.110942 1.775842 0.000000 8.002445 8.906905 5.884010 5.787757 6.958996 6.503739 5.274678 7.594573 7.360405 7.390221 6.598325 8.443256 8.116053 6.050816 7.443605 7.783566 6.899882 6.528290 8.777531 8.964599 8.184300 7.165056 9.544227 9.859101 8.571245 7.263460 8.085081 8.169669 6.474203 8.979282 7.468047 8.836246 3.837588 2.158215 2.753044 3.287460 3.702058 2.474047 1.101847 1.783731 1.776090 0.000000 7.191492 7.778615 6.132516 6.699739 8.159589 7.771413 5.801689 9.095833 8.493295 8.925719 7.831617 10.082930 9.813497 6.932961 7.244727 6.867145 6.423249 6.876067 7.435209 7.589556 7.190522 6.629749 7.990119 8.250227 7.597941 8.185571 8.508346 8.064865 7.419987 8.541348 8.779221 9.293975 3.936543 1.493792 2.572988 3.031407 2.752689 3.487816 2.572893 2.751158 3.033627 3.487182 0.000000 7.151994 7.811879 5.898231 6.156251 7.849769 7.162874 5.176782 8.702557 8.301125 8.400157 7.117021 9.734306 9.250515 6.565939 7.312457 6.603975 6.041649 6.869962 7.078094 7.043285 6.530603 6.037638 7.722425 7.662267 6.815049 8.410918 8.798328 8.284361 7.506621 8.796155 9.046316 9.666254 3.845169 2.158650 3.488037 4.039297 3.702196 4.256435 2.753554 2.472469 3.290722 3.701398 1.101800 0.000000 6.502020 6.965114 5.891343 6.839937 8.131795 8.027743 5.963581 9.184832 8.359905 9.142754 8.193843 10.153777 10.094571 6.910492 6.665985 6.283465 6.050654 6.498279 6.794454 7.076138 6.866797 6.387177 7.237399 7.714055 7.382217 7.831912 7.985159 7.429787 7.149863 7.797610 8.510678 8.742971 3.832453 2.158166 2.752842 3.286827 2.473423 3.702011 3.487762 3.701530 4.040700 4.255377 1.101641 1.782554 0.000000 8.207635 8.724560 7.243117 7.741601 9.250689 8.762635 6.822638 10.158311 9.593254 9.940201 8.751730 11.147557 10.795514 8.024976 8.293049 7.897144 7.497791 7.965116 8.388575 8.507855 8.144980 7.659564 8.893182 9.096484 8.495598 9.203868 9.495605 9.061759 8.484331 9.490826 9.767063 10.235744 5.041601 2.166735 3.031544 3.092029 3.286552 4.039358 3.031039 3.283275 3.094145 4.039196 1.110901 1.776188 1.776067 0.000000 C20H20BIN3O(2) 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 0 435.94896999999986 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,33,22,29,14,2;35,39,43,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.4,19.2,20.2,22.1;4.3/rA:46nC3O1B4C3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHIC3CHHHCHHHCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;s3;;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:-2.0184,-2.3623,.648;-2.328,-3.4862,.9915;-.8634,.3061,-.1568;-.5856,2.8072,.1715;-2.0752,2.1281,-1.4799;-.91,4.1383,-.0361;.1521,2.4973,.9078;-2.4441,3.4382,-1.7366;-2.4817,1.2924,-2.0447;-1.8543,4.4645,-1.0037;-.4159,4.9039,.5618;-3.1844,3.6404,-2.5106;-2.1238,5.5062,-1.1891;-1.1595,1.8208,-.5437;-1.7921,-2.0414,-.7953;-1.9242,-1.258,1.6496;-1.45,.0227,1.3141;-1.3468,-.78,-1.234;-2.3438,-1.5128,2.9583;-2.3063,-.484,3.8878;-1.8569,.7664,3.4585;-1.4419,1.0122,2.2219;-2.6956,-2.5153,3.2112;-2.6246,-.6344,4.9206;-1.8333,1.6107,4.1572;-1.4994,-1.4637,-3.4331;-1.8932,-2.7574,-3.0837;-2.0522,-3.0424,-1.7364;-1.2325,-.5113,-2.5482;-2.3785,-4.0224,-1.3819;-1.3955,-1.188,-4.489;-2.0813,-3.5076,-3.8534;1.4198,.0353,-.034;4.8787,-.339,.1495;4.9664,-1.4044,-.8939;6.0139,-1.7376,-1.0542;4.388,-2.2982,-.6109;4.592,-1.0508,-1.8679;5.2196,1.0665,-.2248;4.8104,1.7898,.4987;6.3181,1.2301,-.2545;4.8326,1.3256,-1.2234;4.9226,-.7333,1.5896;4.52,.0593,2.2405;4.3456,-1.6529,1.7765;5.9612,-.9315,1.9304; 0.1800198 0.1336089 0.1219682 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1227 1227 1227 1227 1227 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1335.82247298937 -1336.07845260639 -0.255979617023 -1336.34297623616 -0.264523629771 -1336.34329409440 -0.000317858237 -1336.34334667954 -0.000052585139 -1336.34337524386 -0.000028564319 -1336.34337640141 -0.000001157557 -1336.34337663583 -0.000000234418 -1336.34337668726 -0.000000051427 -1336.34337669610 -0.000000008840 -1336.34337669750 -0.000000001403 -1336.34337669780 -0.000000000301 -1336.34337669786 -0.000000000060 -1336.34337669790 -0.000000000044 -1336.34337670 14 0.7552 1.146428226000e+03 -8.062968487175e+03 3.071984825369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569667010 LenY= 1568080670 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7552 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H I C C H H H C H H H C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 127 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00019 0.00021 0.00387 0.00014 0.00033 -0.00009 -0.00002 -0.00003 -0.00001 0.00008 0.00001 0.00001 -0.00002 -0.00045 0.00014 0.00013 -0.00065 -0.00050 -0.00015 0.00014 -0.00019 0.00012 0.00002 -0.00003 0.00002 -0.00017 0.00014 -0.00015 0.00014 0.00002 0.00002 -0.00003 0.00012 0.09900 -0.02678 0.02602 0.00595 0.00597 -0.02698 0.00585 0.02590 0.00603 -0.02681 0.00596 0.00596 0.02602 -0.21615 -0.12624 5.54917 0.16035 0.36816 -0.10028 -0.08501 -0.03769 -0.06671 0.09111 0.03177 0.05406 -0.07947 -0.14612 0.16187 0.14273 -0.73052 -0.56167 -0.16375 0.15800 -0.20846 0.03849 0.07253 -0.12768 0.07509 -0.19408 0.15426 -0.16339 0.04415 0.07940 0.07097 -0.12596 0.11209 111.28931 -30.10737 116.28805 26.59820 26.69207 -30.32764 26.12735 115.77190 26.94931 -30.14340 26.64420 26.63262 116.31238 -0.07713 -0.04504 1.98008 0.05722 0.13137 -0.03578 -0.03033 -0.01345 -0.02381 0.03251 0.01134 0.01929 -0.02836 -0.05214 0.05776 0.05093 -0.26067 -0.20042 -0.05843 0.05638 -0.07438 0.01373 0.02588 -0.04556 0.02680 -0.06925 0.05504 -0.05830 0.01575 0.02833 0.02532 -0.04494 0.04000 39.71079 -10.74306 41.49447 9.49090 9.52440 -10.82165 9.32289 41.31029 9.61619 -10.75591 9.50731 9.50318 41.50315 -0.07210 -0.04211 1.85100 0.05349 0.12281 -0.03345 -0.02836 -0.01257 -0.02225 0.03039 0.01060 0.01803 -0.02651 -0.04874 0.05399 0.04761 -0.24367 -0.18735 -0.05462 0.05270 -0.06953 0.01284 0.02419 -0.04259 0.02505 -0.06474 0.05145 -0.05450 0.01473 0.02648 0.02367 -0.04201 0.03739 37.12212 -10.04274 38.78952 8.87220 8.90352 -10.11621 8.71515 38.61735 8.98932 -10.05475 8.88755 8.88369 38.79763 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 0.000232 0.006976 0.012507 0.000811 0.000231 0.000116 0.000884 0.000115 0.000454 0.000609 0.000150 0.000187 0.000091 -0.000044 0.002243 0.002161 -0.001190 -0.001223 -0.000444 0.002079 -0.000590 0.003486 0.000289 0.000233 0.000266 -0.000712 0.002251 -0.000525 0.003303 0.000278 0.000230 0.000204 0.001853 1.079231 -0.005824 -0.001789 -0.007654 -0.007687 -0.003206 -0.007958 0.001294 -0.007915 -0.006330 -0.007570 -0.007440 -0.002240 0.000084 -0.003247 -0.006316 -0.000524 -0.000855 0.000415 -0.000039 0.000293 -0.000282 -0.000577 0.000220 -0.000032 0.000132 0.000508 -0.000726 -0.000989 0.000281 0.000751 0.000112 -0.001209 0.000177 -0.001890 -0.000236 -0.000343 -0.000252 0.000176 -0.001062 0.000189 -0.001438 -0.000116 -0.000240 -0.000131 -0.000864 -0.530583 0.003834 0.001901 0.012927 -0.005697 0.012141 0.016492 0.005996 0.007223 -0.008359 -0.008710 0.000589 -0.006550 -0.000316 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 BPR 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1336.3433767 S2=0.755186 S2-1=0. 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