Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 89 90 445 (5D, 7F) def2SVP 126 126 C1[X(C17H19BN3O4)] C1[X(C17H19BN3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 321.0105999999999 0 2 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:.5636,1.7299,.1919;1.6257,1.3219,1.0141;2.946,1.868,.8431;3.0929,2.8532,-.1454;2.0387,3.2885,-.9435;.7178,2.7162,-.7886;3.7747,1.5306,1.4638;4.0864,3.2975,-.298;2.2001,4.0694,-1.6943;-.1158,3.1034,-1.3689;1.1635,.3723,1.8926;-.1823,.1086,1.6643;-.539,.9846,.6349;-1.8399,1.0542,.2715;-2.3003,1.6161,-.9608;-2.8316,.4663,1.1286;-3.6493,1.6222,-1.2765;-1.577,1.9771,-1.6888;-4.1721,.5086,.7883;-2.4776,.0001,2.047;-4.6217,1.0853,-.4126;-3.9561,2.0464,-2.2403;-4.9,.0648,1.4785;-5.6834,1.0988,-.6749;1.9221,-.3468,2.8777;3.1086,-.0962,2.9932;1.3375,-1.1264,3.6079;1.3047,-1.9678,1.2819;1.1193,-2.6666,.4302;1.4599,-3.668,.7205;-.3699,-2.7376,.2144;1.9271,-2.2005,-.7532;-1.1083,-3.4383,.8652;2.603,-2.9176,-1.4608;1.83,-.8943,-.9134;-.7813,-2.018,-.8344;-2.1726,-1.9914,-1.0731;-2.3429,-1.2162,-1.83;-2.5254,-2.9741,-1.4318;-2.7185,-1.7175,-.1603;2.5532,-.2783,-1.9532;2.3471,.7967,-1.8713;3.6319,-.4652,-1.8361;2.2306,-.6688,-2.9328; /usr/local/CompChem/Gaussian/g16/g16 Output=38_2COOMe_a.log chk=38_2COOMe_a.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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 25 25 25 27 28 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 2 6 13 3 11 4 7 5 8 6 9 10 12 25 28 13 14 15 16 17 18 19 20 21 22 21 23 24 26 27 28 28 29 30 31 32 33 36 34 35 41 37 38 39 40 42 43 44 1.4037 1.3993 1.4027 1.439 1.3738 1.4033 1.089 1.392 1.099 1.4478 1.0952 1.087 1.3903 1.4363 2.4225 1.398 1.3525 1.4306 1.4366 1.3854 1.0879 1.3836 1.089 1.4072 1.0968 1.406 1.0969 1.0937 1.2181 1.2177 2.357 2.4737 1.1172 1.0969 1.5065 1.5067 1.2082 1.3368 1.2132 1.3195 1.4084 1.4118 1.0967 1.104 1.0983 1.0977 1.101 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 12 12 11 1 1 12 13 13 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 11 11 26 26 11 11 27 28 28 28 30 30 31 29 29 33 29 29 34 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 28 28 28 29 29 29 29 29 29 31 31 31 32 32 32 35 36 37 37 37 37 37 37 41 41 41 41 41 41 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 28 25 28 13 12 14 14 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 27 29 29 30 31 32 31 32 32 33 36 36 34 35 35 41 37 38 39 40 39 40 40 42 43 44 43 44 44 122.1352 104.7947 133.0355 120.9508 108.7167 130.3201 116.4985 120.8549 122.6436 122.965 118.4399 118.5947 120.3935 120.2895 119.3168 117.0092 122.7268 120.114 110.5991 127.3713 119.1413 121.9322 80.318 104.4191 111.4056 130.0838 118.391 124.142 118.8602 116.9045 120.7558 119.5236 119.5722 120.6334 116.992 122.3735 122.0947 118.3126 119.5848 122.1711 118.4054 119.4196 117.3775 121.2547 121.3571 118.4542 118.5715 122.8529 117.4395 55.6128 141.8776 158.7178 108.5251 107.6224 108.4407 107.5704 108.8931 115.5997 123.6602 113.0327 123.1456 125.0273 111.2302 123.7299 119.0012 116.4926 106.4443 110.6728 110.7336 110.8103 108.6715 109.459 106.0761 110.5055 110.5306 110.0141 110.9841 108.7222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 25 25 28 28 29 29 6 6 -1 -2 175.2242 estimate D2E/DX2|estimate D2E/DX2 173.0649 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 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 28 2 2 12 12 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 26 26 26 11 11 11 27 27 27 28 28 30 30 32 32 28 28 30 30 31 31 29 33 29 34 32 32 32 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 31 32 32 35 35 35 36 36 36 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 25 25 25 25 28 28 28 28 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 35 35 41 41 41 37 37 37 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 28 12 25 28 5 8 5 8 6 9 6 9 1 10 1 10 13 13 13 26 27 26 27 27 29 27 29 1 14 15 16 15 16 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 36 33 36 33 36 34 35 34 35 34 35 37 37 41 41 42 43 44 38 39 40 -2.6317 178.5211 179.2505 0.4033 1.2269 -174.3203 178.7369 3.1896 -1.9072 173.9782 -179.7265 -3.8411 2.2875 -178.3222 -179.1445 0.2458 1.2311 177.6626 91.4518 -177.4723 -1.0408 -87.2516 -0.6926 179.5558 179.929 0.1775 -0.6288 179.2555 179.1224 -0.9933 0.3888 176.0587 -179.4965 -3.8267 -2.3174 -178.976 -119.9382 1.4351 177.5465 177.4986 -6.39 152.0522 -44.8329 -99.6766 63.4383 2.6076 -173.8147 21.5002 -162.1255 -162.8547 13.5195 178.4333 2.8813 1.9941 -173.5579 -179.5786 0.8036 -2.9433 177.4389 0.0904 -178.8802 175.6403 -3.3304 1.8541 -178.8778 -178.5492 0.719 -1.2791 179.8965 177.6788 -1.1456 0.2968 179.1199 -178.9642 -0.1411 69.8369 -170.6974 -46.3406 175.2072 -68.6577 57.0615 -46.1219 70.0132 -164.2676 -81.7147 102.782 35.0459 -140.4575 156.9387 -18.5647 134.0824 -44.665 16.1708 -162.5766 -105.012 76.2405 -177.6475 6.8225 178.2402 -0.5265 -178.1362 -58.9235 61.4739 169.2979 -70.2186 51.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 470 A 445 A 758 470 2292.8981123997 44 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 88 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00110 0.00170 0.00379 0.00494 0.00561 0.00862 0.01012 0.01321 0.01450 0.01637 0.01708 0.01746 0.01812 0.01861 0.01898 0.01916 0.01968 0.01977 0.02010 0.02038 0.02084 0.02101 0.02118 0.02157 0.02177 0.02205 0.02373 0.02492 0.02590 0.02732 0.02776 0.03317 0.03662 0.04262 0.04558 0.04829 0.05306 0.05628 0.07747 0.09193 0.10344 0.10424 0.10864 0.11018 0.12177 0.15132 0.15491 0.15740 0.15921 0.15984 0.15987 0.15999 0.16000 0.16006 0.16024 0.16049 0.16063 0.16158 0.16247 0.16313 0.16495 0.17616 0.18769 0.21156 0.21649 0.21982 0.22069 0.22419 0.23099 0.23432 0.23811 0.24540 0.24957 0.25538 0.26140 0.27046 0.27850 0.29095 0.30052 0.30899 0.31699 0.32162 0.33250 0.33349 0.33596 0.33782 0.33952 0.33988 0.34024 0.34040 0.34098 0.34228 0.34325 0.34415 0.34914 0.34936 0.35164 0.35286 0.36575 0.36858 0.37870 0.38554 0.39088 0.39940 0.41819 0.42032 0.43082 0.43577 0.44021 0.44379 0.44685 0.45539 0.46213 0.46345 0.46594 0.47351 0.48475 0.50021 0.53827 0.57554 0.61059 0.68151 0.80239 0.99752 1.01559 -2.29135912e-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 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 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 2.64099 2.63537 2.61572 2.62212 2.65584 2.63910 2.05969 2.64542 2.06236 2.63662 2.06297 2.05789 2.59810 2.67535 5.40627 2.56719 2.66576 2.64077 2.64068 2.63116 2.06076 2.63046 2.06038 2.63567 2.06361 2.63719 2.06382 2.06334 2.27366 2.26847 6.23042 6.12505 2.08156 2.07341 2.85359 2.85626 2.26975 2.51723 2.27571 2.51775 2.68631 2.67812 2.06991 2.07787 2.07796 2.06943 2.07815 2.07521 2.11571 1.84636 2.32060 2.12476 1.86101 2.29716 2.04804 2.11300 2.12213 2.11150 2.08417 2.08751 2.12280 2.08422 2.07617 2.04351 2.12135 2.11830 1.91863 2.24074 1.99270 2.12315 0.95855 1.84205 1.95582 2.23211 2.08500 2.09250 2.08638 2.10430 2.08310 2.08916 2.10910 2.08413 2.08105 2.11801 2.10353 2.08257 2.09686 2.10258 2.08419 2.09635 2.08789 2.09773 2.09746 2.04970 2.06541 2.16808 2.34596 0.74509 2.34751 2.62248 1.90982 1.92059 1.87776 1.91558 1.90593 1.93366 2.17931 1.93804 2.16582 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-0.00006 -0.00007 0.00002 0.00003 0.00005 2.64099 2.63537 2.61573 2.62211 2.65585 2.63909 2.05969 2.64542 2.06236 2.63661 2.06297 2.05789 2.59810 2.67534 5.40617 2.56719 2.66576 2.64077 2.64068 2.63116 2.06076 2.63046 2.06038 2.63567 2.06361 2.63718 2.06382 2.06334 2.27366 2.26847 6.23033 6.12503 2.08155 2.07341 2.85360 2.85627 2.26975 2.51724 2.27571 2.51774 2.68631 2.67811 2.06991 2.07787 2.07796 2.06943 2.07815 2.07520 2.11572 1.84636 2.32059 2.12476 1.86100 2.29717 2.04803 2.11300 2.12213 2.11150 2.08416 2.08751 2.12279 2.08422 2.07617 2.04351 2.12135 2.11830 1.91862 2.24072 1.99266 2.12318 0.95860 1.84206 1.95581 2.23209 2.08501 2.09249 2.08639 2.10430 2.08310 2.08916 2.10909 2.08413 2.08104 2.11801 2.10353 2.08257 2.09686 2.10258 2.08419 2.09635 2.08789 2.09773 2.09746 2.04968 2.06546 2.16804 2.34592 0.74511 2.34754 2.62253 1.90983 1.92059 1.87777 1.91557 1.90591 1.93366 2.17933 1.93802 2.16582 2.18876 1.93818 2.15615 2.03163 2.03685 1.84978 1.92882 1.93358 1.92046 1.93293 1.89826 1.85271 1.92492 1.93722 1.92452 1.92341 1.90096 2.92779 2.44737 -0.01043 3.10959 -3.12172 -0.00170 0.00894 -3.12511 3.11069 -0.02337 0.02669 3.01191 -3.07950 -0.09427 0.00330 3.13796 -3.11064 0.02401 -0.02314 3.07924 1.01561 3.09391 -0.08690 -2.15052 0.00474 3.14052 -3.12988 0.00591 -0.00602 3.13312 3.14140 -0.00265 -0.00091 3.13315 -3.14006 -0.00599 0.03854 -3.06695 -1.81356 0.02402 -3.11400 3.12230 -0.01571 2.76546 0.37619 -1.80509 2.08882 -0.04055 -3.04051 0.80383 -2.34161 -2.50430 0.63344 -3.10314 0.10285 0.04234 -3.03486 3.11632 -0.02524 -0.02914 3.11248 -0.02123 -3.14004 3.05521 -0.06360 -0.00534 -3.13522 3.13622 0.00635 -0.01271 -3.13923 3.10591 -0.02060 0.02615 -3.13052 -3.12725 -0.00073 0.95483 -3.04388 -0.94831 1.81986 -2.35719 -0.24888 0.61436 2.72049 -1.45438 -2.69621 0.44965 -0.59353 2.55233 1.51261 -1.62472 -1.81960 1.30809 2.39232 -0.76317 0.28047 -2.87503 3.07404 -0.06333 3.12190 -0.03329 3.05072 -1.14779 0.96064 3.13883 -1.06415 1.04107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000644 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.654218e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 25 25 25 27 28 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 2 6 13 3 11 4 7 5 8 6 9 10 12 25 28 13 14 15 16 17 18 19 20 21 22 21 23 24 26 27 28 28 29 30 31 32 33 36 34 35 41 37 38 39 40 42 43 44 1.3975 1.3946 1.3842 1.3876 1.4054 1.3965 1.0899 1.3999 1.0914 1.3952 1.0917 1.089 1.3749 1.4157 2.8609 1.3585 1.4107 1.3974 1.3974 1.3924 1.0905 1.392 1.0903 1.3947 1.092 1.3955 1.0921 1.0919 1.2032 1.2004 3.297 3.2412 1.1015 1.0972 1.5101 1.5115 1.2011 1.3321 1.2043 1.3323 1.4215 1.4172 1.0953 1.0996 1.0996 1.0951 1.0997 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 12 12 11 1 1 12 13 13 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 11 11 26 26 11 11 27 28 28 28 30 30 31 29 29 33 29 29 34 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 28 28 28 29 29 29 29 29 29 31 31 31 32 32 32 35 36 37 37 37 37 37 37 41 41 41 41 41 41 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 28 25 28 13 12 14 14 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 27 29 29 30 31 32 31 32 32 33 36 36 34 35 35 41 37 38 39 40 39 40 40 42 43 44 43 44 44 121.2214 105.7884 132.9606 121.7399 106.6278 131.6178 117.3438 121.0659 121.589 120.98 119.4139 119.6053 121.6272 119.4169 118.9557 117.0846 121.5445 121.3695 109.9292 128.3849 114.1732 121.6477 54.921 105.5415 112.0604 127.8904 119.4615 119.8912 119.5409 120.5675 119.3529 119.7001 120.8423 119.4118 119.2352 121.353 120.5234 119.3225 120.1411 120.4692 119.4156 120.1118 119.6275 120.1911 120.1757 117.439 118.3391 124.2216 134.4138 42.6905 134.5027 150.2571 109.4246 110.0416 107.5878 109.7545 109.202 110.7904 124.8655 111.0417 124.0923 125.4068 111.0495 123.5387 116.404 116.7025 105.9853 110.5124 110.7858 110.0335 110.7499 108.7622 106.1524 110.2901 110.9947 110.2667 110.2028 108.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 25 28 29 6 -1 167.7512 -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 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 28 2 2 12 12 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 26 26 26 11 11 11 27 27 27 28 28 30 30 32 32 28 28 30 30 31 31 29 33 29 34 32 32 32 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 31 32 32 35 35 35 36 36 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 25 25 25 25 28 28 28 28 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 35 35 41 41 41 37 37 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 28 12 25 28 5 8 5 8 6 9 6 9 1 10 1 10 13 13 13 26 27 26 27 27 29 27 29 1 14 15 16 15 16 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 36 33 36 33 36 34 35 34 35 34 35 37 37 41 41 42 43 44 38 39 -0.5981 178.1676 -178.8631 -0.0975 0.5141 -179.0567 178.2326 -1.3383 1.5282 172.5785 -176.4443 -5.394 0.1874 179.7927 -178.2305 1.3748 -1.3253 176.4289 58.1886 177.2705 -4.9752 -123.2156 0.2741 179.9412 -179.329 0.3381 -0.3456 179.5146 179.9878 -0.1519 -0.0536 179.5181 -179.9144 -0.3427 2.2068 -175.7254 -103.9126 1.3748 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0405039466 0 0 0 0 0 0 0 0 0 0 0 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1.099563 1.798336 0.000000 6.681527 7.332100 8.614649 9.231675 8.725945 7.472389 9.245297 10.269669 9.457890 7.292940 6.674767 5.519432 5.513890 4.830240 4.741496 4.801489 4.662207 5.104451 4.707731 5.267334 4.654721 5.026765 5.119858 5.031838 7.307006 8.387679 6.930078 4.279183 4.061254 4.607493 2.650542 5.023217 2.636180 4.999368 6.252000 2.079340 1.099610 1.806207 1.787727 0.000000 3.696539 3.511565 3.524096 3.696617 3.877994 3.899945 3.962039 4.229697 4.509900 4.542881 4.140812 4.656559 4.368457 5.342253 5.323171 6.626056 6.608797 4.504876 7.688051 6.923315 7.689777 6.907653 8.679987 8.681939 4.772574 4.793050 5.609246 4.033578 3.672771 3.879921 4.811382 2.341016 5.380461 2.643876 1.421533 5.479912 6.674945 7.229867 6.601996 7.350295 0.000000 4.211824 3.682352 3.348861 3.600125 4.145352 4.449686 3.504803 3.914775 4.776010 5.238284 4.316633 5.106031 4.999147 6.124148 6.252453 7.354003 7.578677 5.486622 8.502545 7.528176 8.609189 7.929386 9.459096 9.629058 4.692264 4.442382 5.601906 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:-1.4357,-1.1899,-.0656;-2.3992,-.662,.7982;-3.7501,-.6771,.4816;-4.1164,-1.2471,-.7396;-3.1534,-1.7849,-1.6016;-1.7951,-1.768,-1.2828;-4.4926,-.2653,1.165;-5.1701,-1.2778,-1.0221;-3.469,-2.2314,-2.5464;-1.0502,-2.1944,-1.953;-1.7121,-.2041,1.9354;-.3678,-.4619,1.8062;-.222,-1.0274,.5796;1.0395,-1.5248,.1905;1.4589,-1.398,-1.1365;1.8615,-2.1371,1.1402;2.686,-1.9336,-1.5185;.8522,-.8307,-1.843;3.0927,-2.6539,.7471;1.5242,-2.2,2.1751;3.5034,-2.569,-.584;3.0139,-1.833,-2.5553;3.7326,-3.1379,1.4881;4.4656,-2.9852,-.8891;-2.2334,.4732,3.064;-3.4189,.6768,3.0897;-1.4717,.81,3.9285;.2928,1.7599,1.3811;.4764,2.4637,.5538;.1951,3.4768,.8673;1.9354,2.4363,.1652;-.3957,2.0422,-.6065;2.5236,3.3431,-.3586;-.0135,1.4707,-1.5951;-1.669,2.371,-.3922;2.4911,1.2661,.4754;3.8406,1.0786,.0852;4.116,.0744,.425;3.9386,1.1465,-1.0078;4.4891,1.8375,.5464;-2.5881,2.0478,-1.4273;-3.5817,2.3002,-1.0422;-2.3685,2.6365,-2.3299;-2.5387,.9798,-1.6781; 0.3133004 0.2107349 0.1672327 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 467 467 467 467 467 MxSgAt= 44 MxSgA2= 44. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 468 468 469 469 MxSgAt= 44 MxSgA2= 44. 1 0.7651 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 C C C C C C H H H H N N N C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.01549 -0.00148 0.00053 0.00271 -0.00196 0.00775 -0.00021 -0.00036 -0.00008 -0.00069 -0.02450 0.19546 0.03813 -0.01986 0.01324 0.01260 -0.01127 -0.00103 -0.01132 -0.00109 0.01459 0.00055 0.00057 -0.00116 0.02310 -0.00275 -0.00257 -0.00021 0.00118 0.00002 0.00090 -0.00006 0.00146 0.00003 0.00035 -0.00041 0.00118 -0.00002 -0.00002 -0.00005 -0.00007 0.00001 -0.00000 -0.00001 -17.41138 -1.65988 0.59225 3.04273 -2.19946 8.71445 -0.93452 -1.61515 -0.35636 -3.09560 -7.91475 63.15386 12.32154 -22.33193 14.88683 14.16068 -12.66813 -4.59517 -12.72623 -4.86912 16.40562 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-0.010369241 -0.018074740 0.012417730 0.010223274 0.022174717 -0.015660819 0.045227493 -0.010649292 0.021859331 -0.065649218 -0.006075822 -0.013615215 0.017503910 -0.009874696 0.018743930 0.021228647 0.014576682 -0.010592687 -0.015833037 -0.001671049 0.000423006 -0.002113176 0.000432815 -0.000623300 -0.011617241 -0.000085979 -0.003582822 -0.003295674 -0.000384058 0.001060104 0.017142461 0.000458858 0.001309400 0.000611564 -0.000778527 0.002582005 0.001864960 0.000913884 -0.001742875 0.002297324 0.000245778 0.000701969 -0.006320941 0.004807097 0.004514489 -0.007391081 -0.001263829 -0.002895324 0.003325810 0.003714473 -0.007113702 -0.003691477 -0.009856559 -0.008724473 0.006510887 0.003630898 0.008713623 -0.000455974 0.000620297 0.000236185 -0.014796432 -0.014522239 -0.002164848 0.011265308 -0.018483166 -0.012123977 0.008602587 0.010861672 -0.002815489 -0.009930625 0.010391008 0.010234099 -0.003563198 0.011023409 0.006000394 0.006477499 0.003870090 0.006008886 -0.006087394 -0.002425218 -0.002818005 0.000434012 -0.001461117 -0.000790171 0.000528264 0.002475727 0.000806102 0.000286286 -0.002642900 -0.000830098 0.003082582 -0.001104822 -0.005750292 0.000256743 -0.002557905 -0.001743905 -0.000552806 -0.000000830 -0.000804445 0.000822057 0.001327176 0.001523585 0.065649218 0.012798113 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7635 0.7633 0.7633 0.7633 0.7633 0.7633 0.7633 0.7633 0.7633 0.7632 0.7632 0.7632 0.7632 0.7632 0.7632 0.7632 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7631 0.7630 0.7630 0.7630 0.7630 0.7630 0.7630 0.7630 0.7629 0.7629 0.7630 0.7630 0.7629 0.7628 0.7628 0.7628 0.7627 0.7627 0.7627 0.7627 0.7629 0.7628 0.7626 0.7628 0.7627 0.7628 0.7629 0.7632 0.7627 0.7630 0.7630 0.7629 0.7630 0.7629 0.7629 0.7629 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 open 1 1 1 -1148.03608349451 -1148.03608389545 -0.000000400935 -1148.03608392436 -0.000000028908 -1148.03608392548 -0.000000001122 -1148.03608392605 -0.000000000573 -1148.03608392608 -0.000000000031 -1148.03608392607 0.000000000010 -1148.03608393 7 0.7628 1.136874470664e+03 -7.271485176024e+03 2.686444671288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410546 LenY= 1572189176 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. 0.7628 (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 C C C C C C H H H H N N N C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.02110 0.00383 -0.00481 0.00944 -0.00797 0.01262 0.00009 -0.00085 0.00030 -0.00103 -0.02799 0.19578 0.04880 -0.01485 0.01063 0.00835 -0.00550 -0.00056 -0.00624 -0.00063 0.00733 0.00033 0.00041 -0.00057 0.02485 -0.00297 -0.00276 -0.00025 0.00202 0.00001 -0.00016 -0.00039 0.00012 0.00023 0.00030 0.00054 -0.00005 0.00000 -0.00000 -0.00001 0.00008 -0.00001 0.00004 0.00001 -23.71927 4.30905 -5.40536 10.61696 -8.96152 14.18411 0.41888 -3.78097 1.33946 -4.60329 -9.04510 63.25843 15.76878 -16.69423 11.94779 9.38558 -6.18707 -2.49263 -7.01472 -2.79567 8.23667 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0.17931 0.18544 0.19201 0.19837 0.20049 0.20519 0.21086 0.21192 0.21647 0.22173 0.22341 0.22483 0.22852 0.23228 0.23564 0.24165 0.24740 0.25542 0.26311 0.26681 0.28644 0.30160 0.30691 0.31673 0.32175 0.33746 0.33939 0.34727 0.35492 0.35851 0.36342 0.36740 0.37598 0.38688 0.39430 0.40263 0.40916 0.41811 0.42427 0.43624 0.43986 0.45435 0.46817 0.47922 0.48791 0.49181 0.49621 0.50692 0.51342 0.51683 0.52382 0.52846 0.53206 0.54210 0.55286 0.55366 0.56218 0.56893 0.57549 0.58041 0.58312 0.59145 0.59854 0.61035 0.62219 0.62849 0.63513 0.64414 0.65427 0.66002 0.66228 0.66495 0.66914 0.68724 0.68817 0.70224 0.70294 0.71308 0.71774 0.72249 0.72545 0.72747 0.73039 0.73675 0.74196 0.74412 0.74921 0.75336 0.75662 0.76338 0.76991 0.77114 0.77715 0.77955 0.78331 0.78800 0.79112 0.79441 0.80733 0.80975 0.81824 0.82206 0.82696 0.83639 0.83828 0.84608 0.84753 0.86565 0.87041 0.87641 0.88342 0.88623 0.89751 0.90656 0.91393 0.92441 0.93933 0.94908 0.96455 0.97457 0.98239 0.98994 1.00506 1.00830 1.02270 1.03485 1.04328 1.05506 1.06489 1.07091 1.09216 1.09699 1.11650 1.12230 1.13572 1.14462 1.15264 1.15675 1.16880 1.19545 1.20159 1.22112 1.23305 1.25393 1.25929 1.27250 1.28720 1.29073 1.29635 1.30237 1.31471 1.32435 1.32836 1.33110 1.34575 1.35187 1.35430 1.35696 1.36723 1.37355 1.37869 1.39289 1.39881 1.40058 1.42005 1.43129 1.45377 1.46663 1.47817 1.49208 1.53098 1.54057 1.54865 1.56166 1.58004 1.58552 1.59698 1.61304 1.61967 1.63461 1.63952 1.66571 1.66781 1.68150 1.69769 1.71130 1.74831 1.75893 1.76385 1.76457 1.76711 1.78246 1.78517 1.78939 1.79876 1.80858 1.81839 1.82167 1.82455 1.83528 1.84146 1.84347 1.84466 1.85540 1.86200 1.86894 1.87328 1.87449 1.88137 1.88299 1.89121 1.90170 1.90682 1.91461 1.92532 1.93438 1.94165 1.95050 1.95847 1.96280 1.97507 1.98585 1.99560 1.99880 2.00630 2.01980 2.02898 2.03101 2.03754 2.04509 2.05087 2.05905 2.06390 2.07580 2.07870 2.08928 2.11497 2.12275 2.12894 2.14466 2.15639 2.16119 2.16824 2.18902 2.20114 2.21742 2.22948 2.23309 2.25159 2.25576 2.25952 2.27113 2.28580 2.29538 2.29854 2.31300 2.32980 2.34585 2.35163 2.36499 2.37036 2.37518 2.38988 2.39461 2.39644 2.40761 2.41999 2.42477 2.43162 2.43599 2.44786 2.47887 2.49660 2.50349 2.51019 2.55048 2.55369 2.59564 2.59772 2.61978 2.63745 2.65085 2.66829 2.67686 2.69001 2.70553 2.71153 2.71833 2.72991 2.73772 2.75916 2.76443 2.76600 2.78161 2.79096 2.80038 2.80482 2.80930 2.81543 2.82006 2.83431 2.84955 2.87416 2.90063 2.90538 2.91216 2.92017 2.92800 2.95401 2.96338 2.97158 2.98100 2.99044 2.99610 3.01093 3.05937 3.07343 3.08291 3.08850 3.09853 3.12198 3.14540 3.15175 3.17873 3.20607 3.25404 3.27705 3.27928 3.30383 3.31999 3.34580 3.35905 3.40013 3.42894 3.53295 3.54801 3.62879 3.72950 3.73134 3.75495 3.75939 3.77185 3.78635 2-A. -6.65793328e-01 -1.04045195e+00 -4.70453042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6923 -2.6446 -1.1958 3.3597 -125.5892 -152.2313 -145.6851 -11.6137 7.1136 4.0327 15.5793 -11.0628 -4.5166 -11.6137 7.1136 4.0327 18.9485 17.8533 -43.6665 -15.2729 -21.9622 -22.9562 11.6753 -4.1631 3.5456 8.7747 -4706.2549 -3158.7383 -1591.2722 -84.4216 101.0009 -143.5747 -6.1045 80.6937 -28.0512 -1396.1800 -1081.5868 -709.1925 11.4080 94.4226 5.2950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1148.0360839 0.762808 0. 0.750128 5.517E-9 2.558E-6 14.5664923,-8.9757878,-5.5907045,3.7104965,-2.3140453,-6.0772938 C01 [X(C17H19B1N3O4)] 0.121504 1.2958696 -0.2304472 0.000003606 0.000003811 -0.000000618 0.000007406 0.000002362 -0.000001858 -0.000002548 -0.000001822 -0.000001977 -0.000001070 -0.000000638 0.000001430 -0.000002411 -0.000002687 -0.000002369 0.000003071 -0.000000962 -0.000003123 -0.000000012 0.000001216 -0.000000458 0.000000299 -0.000000740 -0.000000812 0.000000480 -0.000001762 -0.000001912 0.000000913 -0.000000351 -0.000001484 -0.000001631 -0.000000295 0.000005275 0.000005159 0.000007252 -0.000002403 -0.000005700 -0.000006983 -0.000003841 -0.000001893 0.000002281 0.000000711 -0.000001992 0.000000998 -0.000001700 0.000001062 -0.000000229 -0.000002222 0.000002065 -0.000000804 -0.000000927 0.000000066 -0.000001453 -0.000000237 -0.000001673 0.000003188 -0.000003421 -0.000000550 0.000002287 -0.000001197 -0.000000016 -0.000000410 0.000000177 0.000000398 -0.000001222 -0.000001125 -0.000000317 0.000001778 -0.000001585 0.000000452 0.000000273 -0.000001873 -0.000005687 0.000005750 -0.000000586 -0.000000144 0.000001329 -0.000001057 0.000001402 -0.000001205 0.000003870 -0.000000714 0.000000084 -0.000000226 -0.000001357 0.000002479 0.000008169 -0.000000574 0.000000667 0.000001139 -0.000000151 -0.000007083 0.000000845 0.000004263 -0.000003599 -0.000001227 -0.000000210 0.000001162 0.000002444 0.000001979 -0.000000148 0.000000735 -0.000004329 0.000001517 0.000003856 -0.000005377 0.000002593 0.000002059 0.000004825 0.000001940 -0.000000501 0.000000654 -0.000000431 0.000002022 -0.000000524 -0.000001702 0.000001634 -0.000001967 -0.000000170 0.000002694 0.000000695 -0.000000388 0.000000839 0.000000149 -0.000001784 0.000000491 0.000000610 -0.000001929 0.000001416 0.000001292 -0.000004166 -0.000001067 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:.6973,1.7438,.206;1.7786,1.5538,1.0708;2.9769,2.2325,.9012;3.0637,3.1228,-.1712;1.9783,3.3213,-1.0327;.7742,2.6374,-.8619;3.8121,2.0784,1.5844;3.9905,3.6753,-.3355;2.0715,4.0294,-1.8583;-.0702,2.8008,-1.53;1.3571,.6331,2.0454;.0478,.2792,1.8205;-.3179,.9367,.6894;-1.6589,.8777,.2554;-1.947,.8262,-1.111;-2.6889,.8668,1.1997;-3.2752,.8148,-1.5286;-1.1336,.7345,-1.8316;-4.0119,.8391,.7679;-2.4386,.8801,2.2608;-4.3113,.8289,-.5951;-3.4997,.773,-2.5964;-4.817,.8366,1.5058;-5.351,.8176,-.9285;2.1094,.0647,3.1014;3.255,.4141,3.2167;1.5714,-.7328,3.8194;.4918,-1.8798,.9866;.6688,-2.4229,.0447;1.3785,-3.2405,.2228;-.6313,-2.9814,-.4827;1.2717,-1.4466,-.9391;-.7259,-3.9401,-1.2;.6888,-.9343,-1.8599;2.549,-1.2025,-.6492;-1.669,-2.266,-.0518;-2.9455,-2.635,-.5444;-3.6587,-1.9444,-.0816;-2.9799,-2.5345,-1.6388;-3.1811,-3.6753,-.2772;3.2364,-.3144,-1.5207;4.227,-.1608,-1.0798;3.33,-.7591,-2.5221;2.7061,.6435,-1.6046; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 126 C1[X(C17H19BN3O4)] 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 0 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:.6973,1.7438,.206;1.7786,1.5538,1.0708;2.9769,2.2325,.9012;3.0637,3.1228,-.1712;1.9783,3.3213,-1.0327;.7742,2.6374,-.8619;3.8121,2.0784,1.5844;3.9905,3.6753,-.3355;2.0715,4.0294,-1.8583;-.0702,2.8008,-1.53;1.3571,.6331,2.0454;.0478,.2792,1.8205;-.3179,.9367,.6894;-1.6589,.8777,.2554;-1.947,.8262,-1.111;-2.6889,.8668,1.1997;-3.2752,.8148,-1.5286;-1.1336,.7345,-1.8316;-4.0119,.8391,.7679;-2.4386,.8801,2.2608;-4.3113,.8289,-.5951;-3.4997,.773,-2.5964;-4.817,.8366,1.5058;-5.351,.8176,-.9285;2.1094,.0647,3.1014;3.255,.4141,3.2167;1.5714,-.7328,3.8194;.4918,-1.8798,.9866;.6688,-2.4229,.0447;1.3785,-3.2405,.2228;-.6313,-2.9814,-.4827;1.2717,-1.4466,-.9391;-.7259,-3.9401,-1.2;.6888,-.9343,-1.8599;2.549,-1.2025,-.6492;-1.669,-2.266,-.0518;-2.9455,-2.635,-.5444;-3.6587,-1.9444,-.0816;-2.9799,-2.5345,-1.6388;-3.1811,-3.6753,-.2772;3.2364,-.3144,-1.5207;4.227,-.1608,-1.0798;3.33,-.7591,-2.5221;2.7061,.6435,-1.6046; 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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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: "38_2COOMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 25 25 25 27 28 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 2 6 13 3 11 4 7 5 8 6 9 10 12 25 28 13 14 15 16 17 18 19 20 21 22 21 23 24 26 27 28 28 29 30 31 32 33 36 34 35 41 37 38 39 40 42 43 44 1.3975 1.3946 1.3842 1.3876 1.4054 1.3965 1.0899 1.3999 1.0914 1.3952 1.0917 1.089 1.3749 1.4157 2.8609 1.3585 1.4107 1.3974 1.3974 1.3924 1.0905 1.392 1.0903 1.3947 1.092 1.3955 1.0921 1.0919 1.2032 1.2004 3.297 3.2412 1.1015 1.0972 1.5101 1.5115 1.2011 1.3321 1.2043 1.3323 1.4215 1.4172 1.0953 1.0996 1.0996 1.0951 1.0997 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 12 12 11 1 1 12 13 13 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 11 11 26 26 11 11 27 28 28 28 30 30 31 29 29 33 29 29 34 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 28 28 28 29 29 29 29 29 29 31 31 31 32 32 32 35 36 37 37 37 37 37 37 41 41 41 41 41 41 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 28 25 28 13 12 14 14 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 27 29 29 30 31 32 31 32 32 33 36 36 34 35 35 41 37 38 39 40 39 40 40 42 43 44 43 44 44 121.2214 105.7884 132.9606 121.7399 106.6278 131.6178 117.3438 121.0659 121.589 120.98 119.4139 119.6053 121.6272 119.4169 118.9557 117.0846 121.5445 121.3695 109.9292 128.3849 114.1732 121.6477 54.921 105.5415 112.0604 127.8904 119.4615 119.8912 119.5409 120.5675 119.3529 119.7001 120.8423 119.4118 119.2352 121.353 120.5234 119.3225 120.1411 120.4692 119.4156 120.1118 119.6275 120.1911 120.1757 117.439 118.3391 124.2216 134.4138 42.6905 134.5027 150.2571 109.4246 110.0416 107.5878 109.7545 109.202 110.7904 124.8655 111.0417 124.0923 125.4068 111.0495 123.5387 116.404 116.7025 105.9853 110.5124 110.7858 110.0335 110.7499 108.7622 106.1524 110.2901 110.9947 110.2667 110.2028 108.9174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A79 A80 25 25 28 28 29 29 6 6 -1 -2 167.7512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 140.2199 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 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 28 2 2 12 12 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 26 26 26 11 11 11 27 27 27 28 28 30 30 32 32 28 28 30 30 31 31 29 33 29 34 32 32 32 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 31 32 32 35 35 35 36 36 36 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 25 25 25 25 28 28 28 28 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 35 35 41 41 41 37 37 37 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 28 12 25 28 5 8 5 8 6 9 6 9 1 10 1 10 13 13 13 26 27 26 27 27 29 27 29 1 14 15 16 15 16 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 36 33 36 33 36 34 35 34 35 34 35 37 37 41 41 42 43 44 38 39 40 -0.5981 178.1676 -178.8631 -0.0975 0.5141 -179.0567 178.2326 -1.3383 1.5282 172.5785 -176.4443 -5.394 0.1874 179.7927 -178.2305 1.3748 -1.3253 176.4289 58.1886 177.2705 -4.9752 -123.2156 0.2741 179.9412 -179.329 0.3381 -0.3456 179.5146 179.9878 -0.1519 -0.0536 179.5181 -179.9144 -0.3427 2.2068 -175.7254 -103.9126 1.3748 -178.424 178.8946 -0.9042 158.4528 21.5614 -103.4222 119.6864 -2.3221 -174.216 46.0481 -134.1733 -143.4835 36.2951 -177.7971 5.8918 2.4266 -173.8844 178.5536 -1.4458 -1.6694 178.3312 -1.2176 -179.9117 175.0502 -3.6439 -0.3077 -179.6351 179.6917 0.3642 -0.7283 -179.8638 177.9551 -1.1803 1.4995 -179.365 -179.1778 -0.0422 54.7061 -174.406 -54.3373 104.2638 -135.0636 -14.2671 35.1985 155.8711 -83.3324 -154.4794 25.7642 -34.0055 146.2381 86.6686 -93.0878 -104.248 74.956 137.078 -43.718 16.0765 -164.7195 176.129 -3.6296 178.8775 -1.9008 174.7967 -65.76 55.0445 179.8407 -60.9732 59.6463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00076 0.00133 0.00206 0.00267 0.00334 0.00496 0.00790 0.00864 0.01059 0.01209 0.01323 0.01677 0.01730 0.01754 0.01838 0.01867 0.01908 0.02038 0.02092 0.02203 0.02284 0.02432 0.02481 0.02555 0.02652 0.02730 0.02777 0.02990 0.03016 0.03049 0.03101 0.03154 0.03510 0.03552 0.04003 0.04100 0.04636 0.05107 0.05388 0.07951 0.08122 0.08311 0.08356 0.08603 0.09119 0.10509 0.10942 0.11030 0.11294 0.11433 0.11750 0.12025 0.12199 0.12202 0.12532 0.13306 0.13357 0.13514 0.16659 0.17842 0.18982 0.19030 0.19074 0.19173 0.19206 0.19229 0.19311 0.19440 0.19823 0.20515 0.20842 0.21892 0.22527 0.24039 0.24435 0.24686 0.25146 0.26120 0.26670 0.27904 0.29079 0.29828 0.31849 0.32670 0.33516 0.34346 0.34564 0.34592 0.34659 0.35126 0.35311 0.35652 0.35740 0.36248 0.36413 0.36425 0.36559 0.36632 0.36674 0.36986 0.37093 0.37167 0.37373 0.37797 0.39155 0.39234 0.39832 0.40254 0.41005 0.43387 0.43750 0.45347 0.47051 0.49114 0.49144 0.49244 0.49557 0.50670 0.50827 0.53110 0.53900 0.58761 0.71621 0.93266 0.95322 Angle between quadratic step and forces= 73.60 degrees. 1 2 0.00013685 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.64099 2.63537 2.61572 2.62212 2.65584 2.63910 2.05969 2.64542 2.06236 2.63662 2.06297 2.05789 2.59810 2.67535 5.40627 2.56719 2.66576 2.64077 2.64068 2.63116 2.06076 2.63046 2.06038 2.63567 2.06361 2.63719 2.06382 2.06334 2.27366 2.26847 6.23042 6.12505 2.08156 2.07341 2.85359 2.85626 2.26975 2.51723 2.27571 2.51775 2.68631 2.67812 2.06991 2.07787 2.07796 2.06943 2.07815 2.07521 2.11571 1.84636 2.32060 2.12476 1.86101 2.29716 2.04804 2.11300 2.12213 2.11150 2.08417 2.08751 2.12280 2.08422 2.07617 2.04351 2.12135 2.11830 1.91863 2.24074 1.99270 2.12315 0.95855 1.84205 1.95582 2.23211 2.08500 2.09250 2.08638 2.10430 2.08310 2.08916 2.10910 2.08413 2.08105 2.11801 2.10353 2.08257 2.09686 2.10258 2.08419 2.09635 2.08789 2.09773 2.09746 2.04970 2.06541 2.16808 2.34596 0.74509 2.34751 2.62248 1.90982 1.92059 1.87776 1.91558 1.90593 1.93366 2.17931 1.93804 2.16582 2.18876 1.93818 2.15616 2.03163 2.03684 1.84979 1.92881 1.93358 1.92045 1.93295 1.89826 1.85271 1.92492 1.93722 1.92452 1.92340 1.90097 2.92781 2.44730 -0.01044 3.10961 -3.12175 -0.00170 0.00897 -3.12513 3.11075 -0.02336 0.02667 3.01206 -3.07953 -0.09414 0.00327 3.13797 -3.11071 0.02399 -0.02313 3.07927 1.01558 3.09395 -0.08683 -2.15052 0.00478 3.14057 -3.12988 0.00590 -0.00603 3.13312 3.14138 -0.00265 -0.00094 3.13318 -3.14010 -0.00598 0.03852 -3.06699 -1.81362 0.02399 -3.11409 3.12230 -0.01578 2.76552 0.37632 -1.80506 2.08892 -0.04053 -3.04064 0.80369 -2.34177 -2.50426 0.63347 -3.10315 0.10283 0.04235 -3.03486 3.11635 -0.02523 -0.02914 3.11247 -0.02125 -3.14005 3.05520 -0.06360 -0.00537 -3.13522 3.13621 0.00636 -0.01271 -3.13921 3.10590 -0.02060 0.02617 -3.13051 -3.12724 -0.00074 0.95480 -3.04396 -0.94836 1.81975 -2.35730 -0.24901 0.61433 2.72046 -1.45442 -2.69617 0.44967 -0.59351 2.55234 1.51265 -1.62469 -1.81947 1.30823 2.39246 -0.76302 0.28059 -2.87490 3.07403 -0.06335 3.12200 -0.03317 3.05078 -1.14773 0.96071 3.13881 -1.06418 1.04102 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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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0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00005 -0.00022 0.00004 -0.00023 0.00001 -0.00003 0.00005 0.00002 -0.00002 -0.00008 -0.00006 -0.00006 -0.00012 -0.00010 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00011 0.00011 0.00001 0.00008 -0.00005 0.00002 -0.00006 -0.00008 -0.00005 -0.00006 -0.00006 0.00019 0.00020 0.00021 -0.00009 -0.00008 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00009 0.00012 0.00012 0.00008 0.00008 0.00011 0.00005 0.00004 0.00008 -0.00011 -0.00010 -0.00010 -0.00010 -0.00014 -0.00014 -0.00019 -0.00021 -0.00019 -0.00020 -0.00016 -0.00018 0.00004 0.00004 -0.00008 -0.00009 0.00005 0.00005 0.00004 0.00012 0.00014 0.00015 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00007 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00014 0.00022 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00001 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0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00009 0.00012 0.00012 0.00008 0.00008 0.00011 0.00005 0.00004 0.00008 -0.00011 -0.00010 -0.00010 -0.00010 -0.00014 -0.00014 -0.00019 -0.00021 -0.00019 -0.00020 -0.00016 -0.00018 0.00004 0.00004 -0.00008 -0.00009 0.00005 0.00005 0.00004 0.00012 0.00014 0.00015 2.64099 2.63536 2.61574 2.62212 2.65585 2.63909 2.05969 2.64542 2.06236 2.63661 2.06297 2.05789 2.59809 2.67534 5.40634 2.56719 2.66577 2.64077 2.64067 2.63116 2.06076 2.63046 2.06037 2.63567 2.06361 2.63718 2.06382 2.06334 2.27366 2.26848 6.23056 6.12527 2.08155 2.07341 2.85360 2.85627 2.26975 2.51725 2.27571 2.51775 2.68631 2.67811 2.06991 2.07787 2.07797 2.06943 2.07816 2.07520 2.11572 1.84636 2.32059 2.12476 1.86100 2.29717 2.04804 2.11301 2.12212 2.11150 2.08416 2.08751 2.12279 2.08422 2.07617 2.04351 2.12135 2.11830 1.91862 2.24072 1.99265 2.12318 0.95853 1.84206 1.95580 2.23208 2.08500 2.09249 2.08639 2.10430 2.08310 2.08915 2.10910 2.08413 2.08105 2.11801 2.10353 2.08257 2.09685 2.10258 2.08419 2.09635 2.08789 2.09773 2.09746 2.04966 2.06547 2.16805 2.34593 0.74508 2.34754 2.62250 1.90982 1.92060 1.87778 1.91556 1.90590 1.93367 2.17933 1.93803 2.16582 2.18878 1.93817 2.15615 2.03163 2.03684 1.84978 1.92882 1.93358 1.92046 1.93293 1.89825 1.85271 1.92492 1.93722 1.92451 1.92341 1.90096 2.92779 2.44736 -0.01042 3.10960 -3.12173 -0.00172 0.00894 -3.12513 3.11072 -0.02335 0.02672 3.01184 -3.07949 -0.09437 0.00328 3.13795 -3.11066 0.02401 -0.02316 3.07919 1.01552 3.09389 -0.08695 -2.15061 0.00475 3.14054 -3.12988 0.00591 -0.00601 3.13312 3.14140 -0.00265 -0.00092 3.13316 -3.14007 -0.00599 0.03857 -3.06688 -1.81351 0.02401 -3.11401 3.12225 -0.01576 2.76546 0.37624 -1.80510 2.08886 -0.04059 -3.04046 0.80389 -2.34155 -2.50435 0.63339 -3.10314 0.10285 0.04235 -3.03485 3.11633 -0.02524 -0.02915 3.11247 -0.02124 -3.14005 3.05520 -0.06360 -0.00535 -3.13522 3.13621 0.00635 -0.01271 -3.13922 3.10591 -0.02060 0.02616 -3.13052 -3.12724 -0.00073 0.95489 -3.04384 -0.94824 1.81983 -2.35723 -0.24889 0.61438 2.72050 -1.45435 -2.69628 0.44957 -0.59361 2.55224 1.51251 -1.62483 -1.81967 1.30802 2.39227 -0.76323 0.28043 -2.87507 3.07407 -0.06330 3.12192 -0.03327 3.05083 -1.14768 0.96075 3.13893 -1.06404 1.04118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000567 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.250623e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 13 14 14 15 15 16 16 17 17 19 19 21 25 25 25 27 28 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 2 6 13 3 11 4 7 5 8 6 9 10 12 25 28 13 14 15 16 17 18 19 20 21 22 21 23 24 26 27 28 28 29 30 31 32 33 36 34 35 41 37 38 39 40 42 43 44 1.3975 1.3946 1.3842 1.3876 1.4054 1.3965 1.0899 1.3999 1.0914 1.3952 1.0917 1.089 1.3749 1.4157 2.8609 1.3585 1.4107 1.3974 1.3974 1.3924 1.0905 1.392 1.0903 1.3947 1.092 1.3955 1.0921 1.0919 1.2032 1.2004 3.297 3.2412 1.1015 1.0972 1.5101 1.5115 1.2011 1.3321 1.2043 1.3323 1.4215 1.4172 1.0953 1.0996 1.0996 1.0951 1.0997 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 12 12 11 1 1 12 13 13 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 11 11 26 26 11 11 27 28 28 28 30 30 31 29 29 33 29 29 34 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 28 28 28 29 29 29 29 29 29 31 31 31 32 32 32 35 36 37 37 37 37 37 37 41 41 41 41 41 41 6 13 13 3 11 11 4 7 7 5 8 8 6 9 9 5 10 10 12 25 28 25 28 13 12 14 14 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 27 28 27 29 29 30 31 32 31 32 32 33 36 36 34 35 35 41 37 38 39 40 39 40 40 42 43 44 43 44 44 121.2214 105.7884 132.9606 121.7399 106.6278 131.6178 117.3438 121.0659 121.589 120.98 119.4139 119.6053 121.6272 119.4169 118.9557 117.0846 121.5445 121.3695 109.9292 128.3849 114.1732 121.6477 54.921 105.5415 112.0604 127.8904 119.4615 119.8912 119.5409 120.5675 119.3529 119.7001 120.8423 119.4118 119.2352 121.353 120.5234 119.3225 120.1411 120.4692 119.4156 120.1118 119.6275 120.1911 120.1757 117.439 118.3391 124.2216 134.4138 42.6905 134.5027 150.2571 109.4246 110.0416 107.5878 109.7545 109.202 110.7904 124.8655 111.0417 124.0923 125.4068 111.0495 123.5387 116.404 116.7025 105.9853 110.5124 110.7858 110.0335 110.7499 108.7622 106.1524 110.2901 110.9947 110.2667 110.2028 108.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 25 28 29 6 -1 167.7512 -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 6 6 13 13 2 2 13 13 2 2 6 6 1 1 11 11 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 2 25 28 2 2 12 12 2 2 12 12 11 11 1 1 12 12 13 13 16 16 13 13 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 26 26 26 11 11 11 27 27 27 28 28 30 30 32 32 28 28 30 30 31 31 29 33 29 34 32 32 32 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 31 31 32 32 35 35 35 36 36 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 11 11 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 25 25 25 25 28 28 28 28 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 36 36 35 35 41 41 41 37 37 3 11 3 11 5 10 5 10 12 14 12 14 4 7 4 7 12 25 28 12 25 28 5 8 5 8 6 9 6 9 1 10 1 10 13 13 13 26 27 26 27 27 29 27 29 1 14 15 16 15 16 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 36 33 36 33 36 34 35 34 35 34 35 37 37 41 41 42 43 44 38 39 -0.5981 178.1676 -178.8631 -0.0975 0.5141 -179.0567 178.2326 -1.3383 1.5282 172.5785 -176.4443 -5.394 0.1874 179.7927 -178.2305 1.3748 -1.3253 176.4289 58.1886 177.2705 -4.9752 -123.2156 0.2741 179.9412 -179.329 0.3381 -0.3456 179.5146 179.9878 -0.1519 -0.0536 179.5181 -179.9144 -0.3427 2.2068 -175.7254 -103.9126 1.3748 -178.424 178.8946 -0.9042 158.4528 21.5614 -103.4222 119.6864 -2.3221 -174.216 46.0481 -134.1733 -143.4835 36.2951 -177.7971 5.8918 2.4266 -173.8844 178.5536 -1.4458 -1.6694 178.3312 -1.2176 -179.9117 175.0502 -3.6439 -0.3077 -179.6351 179.6917 0.3642 -0.7283 -179.8638 177.9551 -1.1803 1.4995 -179.365 -179.1778 -0.0422 54.7061 -174.406 -54.3373 104.2638 -135.0636 -14.2671 35.1985 155.8711 -83.3324 -154.4794 25.7642 -34.0055 146.2381 86.6686 -93.0878 -104.248 74.956 137.078 -43.718 16.0765 -164.7195 176.129 -3.6296 178.8775 -1.9008 174.7967 -65.76 55.0445 179.8407 -60.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 470 A 445 A 445 758 470 90 89 2300.1707376349 44 44 44 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 -0.0407874885 0.000000 1.397549 0.000000 2.432853 1.387568 0.000000 2.764737 2.378209 1.396550 0.000000 2.379786 2.754677 2.433663 1.399897 0.000000 1.394577 2.432796 2.850429 2.440262 1.395240 0.000000 3.422548 2.161977 1.089939 2.175544 3.428795 3.940324 0.000000 3.855972 3.372039 2.153705 1.091353 2.158767 3.420372 2.503569 0.000000 3.372414 3.846248 3.415206 2.157008 1.091676 2.147852 4.322982 2.475240 0.000000 2.172501 3.425914 3.939378 3.430956 2.171278 1.088987 5.029252 4.322093 2.490771 0.000000 2.247756 1.405411 2.547721 3.744921 4.133565 3.579044 2.885891 4.675252 5.223361 4.418046 0.000000 2.274636 2.276544 3.638766 4.598857 4.595869 3.644814 4.178913 5.632679 5.629670 4.195042 1.374856 0.000000 1.384180 2.218507 3.546852 4.117713 3.731538 2.547909 4.377422 5.206992 4.665270 2.908932 2.176378 1.358499 0.000000 2.510839 3.596976 4.872708 5.246481 4.567159 3.203851 5.756703 6.331722 5.321286 3.067515 3.515694 2.391773 1.410659 0.000000 3.093365 4.378319 5.501976 5.591513 4.651796 3.278292 6.480766 6.631143 5.192952 2.756242 4.573533 3.587798 2.430557 1.397436 0.000000 3.636350 4.521814 5.835711 6.329421 5.726281 4.402065 6.624102 7.406629 6.481837 4.248425 4.139999 2.867015 2.426204 1.397387 2.427279 0.000000 4.433128 5.730934 6.855858 6.881226 5.841842 4.490378 7.843277 7.899080 6.247305 3.770416 5.853584 4.748214 3.698606 2.408113 1.392352 2.791084 0.000000 2.919358 4.192374 5.158354 5.106691 4.124699 2.863680 6.159125 6.094441 4.596631 2.343303 4.609230 3.865383 2.657411 2.156876 1.090508 3.409600 2.164420 0.000000 4.828142 5.842271 7.127610 7.494107 6.729428 5.366243 7.963504 8.561488 7.354037 4.966431 5.522716 4.231103 3.696047 2.408472 2.791872 1.391978 2.411902 3.879835 0.000000 3.847402 4.433370 5.745038 6.420303 6.026212 4.812663 6.400388 7.475760 6.872101 4.865045 3.809823 2.595556 2.639997 2.151666 3.407950 1.090304 3.881216 4.297947 2.169260 0.000000 5.154187 6.355158 7.571532 7.735223 6.779593 5.404113 8.503056 8.780068 7.251154 4.769683 6.256335 5.013898 4.196279 2.785900 2.420030 2.419747 1.394737 3.411177 1.395539 3.415552 0.000000 5.139198 6.474494 7.504066 7.381221 6.240796 4.974999 8.523286 8.344943 6.495149 4.124421 6.719760 5.686689 4.576850 3.395993 2.149503 3.882940 1.092015 2.486991 3.403770 4.972992 2.160406 0.000000 5.737646 6.648728 7.941006 8.375283 7.667687 6.333282 8.718375 9.435059 8.304345 5.967114 6.200984 4.906701 4.573615 3.396903 3.883974 2.150259 3.403729 4.971573 1.092125 2.495749 2.160906 4.309051 0.000000 6.223118 7.441123 8.643165 8.757582 7.745801 6.390127 9.584721 9.786776 8.140817 5.672889 7.340083 6.082254 5.288049 3.877752 3.408942 3.408629 2.160820 4.313832 2.161378 4.319475 1.091873 2.492236 2.492280 0.000000 3.632782 2.539770 3.208232 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2.139924 2.486982 0.000000 6.025756 6.450792 7.498494 8.081160 7.750398 6.754896 8.035474 8.999234 8.471834 6.780755 5.982156 5.246400 5.245961 5.118642 4.921022 5.719967 5.405205 4.734742 6.124653 6.176165 5.997056 5.644303 6.846570 6.640888 6.525320 7.369762 6.384216 3.241751 2.407604 2.634845 1.201101 3.205659 0.000000 3.382376 3.995967 4.784175 4.995266 4.522980 3.709527 5.540289 5.871425 5.152708 3.825681 4.260866 3.928001 3.318661 3.642751 3.256871 4.900372 4.345360 2.471216 5.669802 5.482059 5.450673 4.582699 6.691625 6.357332 5.256526 5.845962 5.750983 3.005860 2.417420 3.183039 2.798116 1.204255 3.386984 0.000000 3.583376 3.339013 3.792844 4.381937 4.575685 4.235556 4.165091 5.095930 5.390933 4.864342 3.471414 3.814579 3.819361 4.780370 4.954033 5.927517 6.226076 4.325699 7.015806 6.138516 7.154986 6.654459 7.941035 8.158986 3.983198 4.249276 4.598300 2.714134 2.346540 2.506791 3.647800 1.332337 4.303891 2.235687 0.000000 4.663059 5.266556 6.536709 7.172980 6.744009 5.537895 7.182790 8.210243 7.542259 5.514791 4.686136 3.595879 3.554118 3.158677 3.280325 3.524244 3.775186 3.529520 3.975236 3.979690 4.105519 4.366072 4.686358 4.882055 5.445243 6.489247 5.275967 2.428238 2.345017 3.211274 1.332063 3.179049 2.238451 3.255999 4.390829 0.000000 5.745227 6.517097 7.801142 8.330845 7.743346 6.460287 8.509604 9.379304 8.444556 6.227889 5.991697 4.800546 4.602587 3.825520 3.646636 3.920517 3.602585 4.036570 3.863809 4.525750 3.723801 4.016571 4.445016 4.225485 6.792119 7.866932 6.562244 3.837918 3.668141 4.433095 2.340823 4.399214 2.656996 4.222645 5.679170 1.417203 0.000000 5.714973 6.567339 7.902161 8.418801 7.772242 6.422818 8.647049 9.495026 8.466289 6.123098 6.027111 4.722316 4.478402 3.475265 3.415567 3.238079 3.139177 4.076253 2.931640 3.866962 2.894983 3.706023 3.405235 3.348166 6.887606 8.014960 6.636162 4.286255 4.355690 5.210167 3.225132 5.029138 3.719522 4.804500 6.277612 2.015750 1.095349 0.000000 5.935468 6.833764 8.041177 8.407455 7.696850 6.437827 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8.087259 4.778884 4.857849 5.709780 4.240809 4.034109 4.493068 5.053369 2.620908 5.740430 2.573802 2.084537 5.478830 6.619165 7.037585 6.513983 7.421141 1.098153 1.798829 1.788395 0.000000 C17H19BN3O4(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 0 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:-1.4357,-1.1899,-.0656;-2.3992,-.662,.7982;-3.7501,-.6771,.4816;-4.1164,-1.2471,-.7396;-3.1534,-1.7849,-1.6016;-1.7951,-1.768,-1.2828;-4.4926,-.2653,1.165;-5.1701,-1.2778,-1.0221;-3.469,-2.2314,-2.5464;-1.0502,-2.1944,-1.953;-1.7121,-.2041,1.9354;-.3678,-.4619,1.8062;-.222,-1.0274,.5796;1.0395,-1.5248,.1905;1.4589,-1.398,-1.1365;1.8615,-2.1371,1.1402;2.686,-1.9336,-1.5185;.8522,-.8307,-1.843;3.0927,-2.6539,.7471;1.5242,-2.2,2.1751;3.5034,-2.569,-.584;3.0139,-1.833,-2.5553;3.7326,-3.1379,1.4881;4.4656,-2.9852,-.8891;-2.2334,.4732,3.064;-3.4189,.6768,3.0897;-1.4717,.81,3.9285;.2928,1.7599,1.3811;.4764,2.4637,.5538;.1951,3.4768,.8673;1.9354,2.4363,.1652;-.3957,2.0422,-.6065;2.5236,3.3431,-.3586;-.0135,1.4707,-1.5951;-1.669,2.371,-.3922;2.4911,1.2661,.4754;3.8406,1.0786,.0852;4.116,.0744,.425;3.9386,1.1465,-1.0078;4.4891,1.8375,.5464;-2.5881,2.0478,-1.4273;-3.5817,2.3002,-1.0422;-2.3685,2.6365,-2.3299;-2.5387,.9798,-1.6781; 0.3133004 0.2107349 0.1672327 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 469 468 468 469 469 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1148.03608392608 -1148.03608393 1 0.7628 1.136874471166e+03 -7.271485172967e+03 2.686444667728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410546 LenY= 1572189176 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. 0.7628 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13274 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.36D-14 1.00D-09 XBig12= 2.76D+02 6.60D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.36D-14 1.00D-09 XBig12= 4.38D+01 1.62D+00. 132 vectors produced by pass 2 Test12= 6.36D-14 1.00D-09 XBig12= 1.13D+00 2.10D-01. 132 vectors produced by pass 3 Test12= 6.36D-14 1.00D-09 XBig12= 1.82D-02 1.55D-02. 132 vectors produced by pass 4 Test12= 6.36D-14 1.00D-09 XBig12= 2.21D-04 1.27D-03. 132 vectors produced by pass 5 Test12= 6.36D-14 1.00D-09 XBig12= 2.32D-06 1.35D-04. 132 vectors produced by pass 6 Test12= 6.36D-14 1.00D-09 XBig12= 2.22D-08 1.25D-05. 83 vectors produced by pass 7 Test12= 6.36D-14 1.00D-09 XBig12= 2.04D-10 9.69D-07. 15 vectors produced by pass 8 Test12= 6.36D-14 1.00D-09 XBig12= 1.65D-12 9.01D-08. 3 vectors produced by pass 9 Test12= 6.36D-14 1.00D-09 XBig12= 1.65D-14 8.98D-09. 1 vectors produced by pass 10 Test12= 6.36D-14 1.00D-09 XBig12= 1.89D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1026 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.308 -30.850 172.612 -6.297 30.359 224.675 289.430 -30.387 194.002 -6.850 27.844 271.936 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 C C C C C C H H H H N N N C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.02110 0.00383 -0.00481 0.00944 -0.00797 0.01262 0.00009 -0.00085 0.00030 -0.00103 -0.02799 0.19578 0.04880 -0.01485 0.01063 0.00835 -0.00550 -0.00056 -0.00624 -0.00063 0.00733 0.00033 0.00041 -0.00057 0.02485 -0.00297 -0.00276 -0.00025 0.00202 0.00001 -0.00016 -0.00039 0.00012 0.00023 0.00030 0.00054 -0.00005 0.00000 -0.00000 -0.00001 0.00008 -0.00001 0.00004 0.00001 -23.71946 4.30928 -5.40556 10.61718 -8.96174 14.18433 0.41894 -3.78103 1.33952 -4.60335 -9.04515 63.25845 15.76881 -16.69387 11.94748 9.38515 -6.18673 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Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C17H19BN3O4)] 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 0 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:.6973,1.7438,.206;1.7786,1.5538,1.0708;2.9769,2.2325,.9012;3.0637,3.1228,-.1712;1.9783,3.3213,-1.0327;.7742,2.6374,-.8619;3.8121,2.0784,1.5844;3.9905,3.6753,-.3355;2.0715,4.0294,-1.8583;-.0702,2.8008,-1.53;1.3571,.6331,2.0454;.0478,.2792,1.8205;-.3179,.9367,.6894;-1.6589,.8777,.2554;-1.947,.8262,-1.111;-2.6889,.8668,1.1997;-3.2752,.8148,-1.5286;-1.1336,.7345,-1.8316;-4.0119,.8391,.7679;-2.4386,.8801,2.2608;-4.3113,.8289,-.5951;-3.4997,.773,-2.5964;-4.817,.8366,1.5058;-5.351,.8176,-.9285;2.1094,.0647,3.1014;3.255,.4141,3.2167;1.5714,-.7328,3.8194;.4918,-1.8798,.9866;.6688,-2.4229,.0447;1.3785,-3.2405,.2228;-.6313,-2.9814,-.4827;1.2717,-1.4466,-.9391;-.7259,-3.9401,-1.2;.6888,-.9343,-1.8599;2.549,-1.2025,-.6492;-1.669,-2.266,-.0518;-2.9455,-2.635,-.5444;-3.6587,-1.9444,-.0816;-2.9799,-2.5345,-1.6388;-3.1811,-3.6753,-.2772;3.2364,-.3144,-1.5207;4.227,-.1608,-1.0798;3.33,-.7591,-2.5221;2.7061,.6435,-1.6046; chk=38_2COOMe_a.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 12 12 12 12 12 12 1 1 1 1 14 14 14 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 2 2 2 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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: "38_2COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1185 A 1041 A 1041 1598 1185 90 89 2300.1707376349 44 44 44 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 -0.0407874885 0.000000 1.397549 0.000000 2.432853 1.387568 0.000000 2.764737 2.378209 1.396550 0.000000 2.379786 2.754677 2.433663 1.399897 0.000000 1.394577 2.432796 2.850429 2.440262 1.395240 0.000000 3.422548 2.161977 1.089939 2.175544 3.428795 3.940324 0.000000 3.855972 3.372039 2.153705 1.091353 2.158767 3.420372 2.503569 0.000000 3.372414 3.846248 3.415206 2.157008 1.091676 2.147852 4.322982 2.475240 0.000000 2.172501 3.425914 3.939378 3.430956 2.171278 1.088987 5.029252 4.322093 2.490771 0.000000 2.247756 1.405411 2.547721 3.744921 4.133565 3.579044 2.885891 4.675252 5.223361 4.418046 0.000000 2.274636 2.276544 3.638766 4.598857 4.595869 3.644814 4.178913 5.632679 5.629670 4.195042 1.374856 0.000000 1.384180 2.218507 3.546852 4.117713 3.731538 2.547909 4.377422 5.206992 4.665270 2.908932 2.176378 1.358499 0.000000 2.510839 3.596976 4.872708 5.246481 4.567159 3.203851 5.756703 6.331722 5.321286 3.067515 3.515694 2.391773 1.410659 0.000000 3.093365 4.378319 5.501976 5.591513 4.651796 3.278292 6.480766 6.631143 5.192952 2.756242 4.573533 3.587798 2.430557 1.397436 0.000000 3.636350 4.521814 5.835711 6.329421 5.726281 4.402065 6.624102 7.406629 6.481837 4.248425 4.139999 2.867015 2.426204 1.397387 2.427279 0.000000 4.433128 5.730934 6.855858 6.881226 5.841842 4.490378 7.843277 7.899080 6.247305 3.770416 5.853584 4.748214 3.698606 2.408113 1.392352 2.791084 0.000000 2.919358 4.192374 5.158354 5.106691 4.124699 2.863680 6.159125 6.094441 4.596631 2.343303 4.609230 3.865383 2.657411 2.156876 1.090508 3.409600 2.164420 0.000000 4.828142 5.842271 7.127610 7.494107 6.729428 5.366243 7.963504 8.561488 7.354037 4.966431 5.522716 4.231103 3.696047 2.408472 2.791872 1.391978 2.411902 3.879835 0.000000 3.847402 4.433370 5.745038 6.420303 6.026212 4.812663 6.400388 7.475760 6.872101 4.865045 3.809823 2.595556 2.639997 2.151666 3.407950 1.090304 3.881216 4.297947 2.169260 0.000000 5.154187 6.355158 7.571532 7.735223 6.779593 5.404113 8.503056 8.780068 7.251154 4.769683 6.256335 5.013898 4.196279 2.785900 2.420030 2.419747 1.394737 3.411177 1.395539 3.415552 0.000000 5.139198 6.474494 7.504066 7.381221 6.240796 4.974999 8.523286 8.344943 6.495149 4.124421 6.719760 5.686689 4.576850 3.395993 2.149503 3.882940 1.092015 2.486991 3.403770 4.972992 2.160406 0.000000 5.737646 6.648728 7.941006 8.375283 7.667687 6.333282 8.718375 9.435059 8.304345 5.967114 6.200984 4.906701 4.573615 3.396903 3.883974 2.150259 3.403729 4.971573 1.092125 2.495749 2.160906 4.309051 0.000000 6.223118 7.441123 8.643165 8.757582 7.745801 6.390127 9.584721 9.786776 8.140817 5.672889 7.340083 6.082254 5.288049 3.877752 3.408942 3.408629 2.160820 4.313832 2.161378 4.319475 1.091873 2.492236 2.492280 0.000000 3.632782 2.539770 3.208232 4.579624 5.264329 4.910199 3.042296 5.327966 6.349715 5.804026 1.415732 2.436615 3.531326 4.791762 5.897365 5.223340 7.140981 5.941432 6.596611 4.696371 7.448105 8.026835 7.149624 8.512643 0.000000 4.168220 2.843154 2.957231 4.341847 5.304584 5.266188 2.396823 4.877960 6.342425 6.267673 2.240925 3.500503 4.407476 5.755868 6.779305 6.293016 8.082135 6.696811 7.680108 5.792010 8.482364 8.918924 8.262093 9.560752 1.203169 0.000000 4.467031 3.581402 4.391390 5.746125 6.335894 5.823120 4.233104 6.522779 7.427283 6.617897 2.249167 2.709389 4.019126 5.072494 6.254434 5.250774 7.381377 6.434556 6.553989 4.594579 7.518797 8.315424 6.973278 8.536107 1.200422 2.124424 0.000000 3.712445 3.667794 4.805613 5.742941 5.773909 4.888965 5.200848 6.696818 6.745887 5.343848 2.860875 2.356664 2.945654 3.572708 4.203569 4.207834 5.270429 4.173611 5.265332 4.222331 5.736644 5.984001 5.985997 6.714341 3.296994 4.227299 3.241238 0.000000 4.169942 4.254278 5.266278 6.044616 5.989245 5.141979 5.701967 6.954566 6.871754 5.505686 3.716948 3.292470 3.560394 4.044343 4.328331 4.840428 5.339766 4.091302 5.750863 5.047439 5.982075 5.879332 6.546225 6.905518 4.196044 4.979744 4.233063 1.101516 0.000000 5.030676 4.885157 5.741836 6.594461 6.707652 6.007630 6.005553 7.413633 7.593561 6.455057 4.281038 4.088003 4.532650 5.117294 5.419925 5.862380 6.416361 5.131483 6.782085 5.975206 7.042951 6.917645 7.526836 7.942303 4.443530 5.083331 4.388738 1.794732 1.097203 0.000000 4.956504 5.365533 6.489893 7.142212 6.843640 5.804285 7.043974 8.105131 7.638560 5.902936 4.838349 4.049354 4.101658 4.061226 4.077148 4.676802 4.742899 3.984951 5.252498 5.069949 5.298451 5.176049 6.004297 6.075111 5.443890 6.349597 5.330624 2.152597 1.510056 2.145720 0.000000 3.438029 3.646816 4.453120 4.967970 4.820873 4.114959 5.024636 5.830078 5.609925 4.493359 3.638640 3.477349 3.295378 3.926574 3.944000 5.060880 5.112342 3.367444 6.004579 5.423972 6.038791 5.517307 6.947181 6.999110 4.394470 4.966453 4.821007 2.122270 1.511467 2.139924 2.486982 0.000000 6.025756 6.450792 7.498494 8.081160 7.750398 6.754896 8.035474 8.999234 8.471834 6.780755 5.982156 5.246400 5.245961 5.118642 4.921022 5.719967 5.405205 4.734742 6.124653 6.176165 5.997056 5.644303 6.846570 6.640888 6.525320 7.369762 6.384216 3.241751 2.407604 2.634845 1.201101 3.205659 0.000000 3.382376 3.995967 4.784175 4.995266 4.522980 3.709527 5.540289 5.871425 5.152708 3.825681 4.260866 3.928001 3.318661 3.642751 3.256871 4.900372 4.345360 2.471216 5.669802 5.482059 5.450673 4.582699 6.691625 6.357332 5.256526 5.845962 5.750983 3.005860 2.417420 3.183039 2.798116 1.204255 3.386984 0.000000 3.583376 3.339013 3.792844 4.381937 4.575685 4.235556 4.165091 5.095930 5.390933 4.864342 3.471414 3.814579 3.819361 4.780370 4.954033 5.927517 6.226076 4.325699 7.015806 6.138516 7.154986 6.654459 7.941035 8.158986 3.983198 4.249276 4.598300 2.714134 2.346540 2.506791 3.647800 1.332337 4.303891 2.235687 0.000000 4.663059 5.266556 6.536709 7.172980 6.744009 5.537895 7.182790 8.210243 7.542259 5.514791 4.686136 3.595879 3.554118 3.158677 3.280325 3.524244 3.775186 3.529520 3.975236 3.979690 4.105519 4.366072 4.686358 4.882055 5.445243 6.489247 5.275967 2.428238 2.345017 3.211274 1.332063 3.179049 2.238451 3.255999 4.390829 0.000000 5.745227 6.517097 7.801142 8.330845 7.743346 6.460287 8.509604 9.379304 8.444556 6.227889 5.991697 4.800546 4.602587 3.825520 3.646636 3.920517 3.602585 4.036570 3.863809 4.525750 3.723801 4.016571 4.445016 4.225485 6.792119 7.866932 6.562244 3.837918 3.668141 4.433095 2.340823 4.399214 2.656996 4.222645 5.679170 1.417203 0.000000 5.714973 6.567339 7.902161 8.418801 7.772242 6.422818 8.647049 9.495026 8.466289 6.123098 6.027111 4.722316 4.478402 3.475265 3.415567 3.238079 3.139177 4.076253 2.931640 3.866962 2.894983 3.706023 3.405235 3.348166 6.887606 8.014960 6.636162 4.286255 4.355690 5.210167 3.225132 5.029138 3.719522 4.804500 6.277612 2.015750 1.095349 0.000000 5.935468 6.833764 8.041177 8.407455 7.696850 6.437827 8.820423 9.425858 8.285502 6.078131 6.512871 5.389909 4.955452 4.120290 3.555240 4.439690 3.364113 3.759375 4.270681 5.211522 3.764898 3.482390 4.962668 4.166932 7.424789 8.434701 7.331604 4.401670 4.019972 4.791680 2.655664 4.444081 2.692397 4.008592 5.772622 2.075956 1.099563 1.798336 0.000000 6.681527 7.332100 8.614649 9.231675 8.725945 7.472389 9.245297 10.269669 9.457890 7.292940 6.674767 5.519432 5.513890 4.830240 4.741496 4.801489 4.662207 5.104451 4.707731 5.267334 4.654721 5.026765 5.119858 5.031838 7.307006 8.387679 6.930078 4.279183 4.061254 4.607493 2.650542 5.023217 2.636180 4.999368 6.252000 2.079340 1.099610 1.806207 1.787727 0.000000 3.696539 3.511565 3.524096 3.696617 3.877994 3.899945 3.962039 4.229697 4.509900 4.542881 4.140812 4.656559 4.368457 5.342253 5.323171 6.626056 6.608797 4.504876 7.688051 6.923315 7.689777 6.907653 8.679987 8.681939 4.772574 4.793050 5.609246 4.033578 3.672771 3.879921 4.811382 2.341016 5.380461 2.643876 1.421533 5.479912 6.674945 7.229867 6.601996 7.350295 0.000000 4.211824 3.682352 3.348861 3.600125 4.145352 4.449686 3.504803 3.914775 4.776010 5.238284 4.316633 5.106031 4.999147 6.124148 6.252453 7.354003 7.578677 5.486622 8.502545 7.528176 8.609189 7.929386 9.459096 9.629058 4.692264 4.442382 5.601906 4.601777 4.363777 4.392616 5.649333 3.225968 6.231321 3.704893 2.021417 6.344381 7.606144 8.146303 7.608371 8.238685 1.095096 0.000000 4.542851 4.545884 4.559933 4.546029 4.549113 4.563348 5.014621 4.988051 4.995353 5.021711 5.166456 5.541596 5.147519 5.939889 5.687704 7.260957 6.862370 4.757192 8.202505 7.670688 8.038946 6.999833 9.227320 8.965753 5.813105 5.857929 6.580859 4.649942 4.054497 4.183320 4.978871 2.686092 5.321425 2.728588 2.077096 5.776053 6.841934 7.496854 6.614181 7.479173 1.099712 1.800809 0.000000 2.919550 2.974319 2.979466 2.886042 2.833177 2.873883 3.667638 3.528683 3.454108 3.516625 3.891305 4.350975 3.807004 4.750505 4.682693 6.084347 5.984182 3.847429 7.127265 6.439335 7.092078 6.285895 8.143011 8.087259 4.778884 4.857849 5.709780 4.240809 4.034109 4.493068 5.053369 2.620908 5.740430 2.573802 2.084537 5.478830 6.619165 7.037585 6.513983 7.421141 1.098153 1.798829 1.788395 0.000000 C17H19BN3O4(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 0 321.0105999999999 AuxInfo=1/0/N:21,17,19,5,4,15,16,6,3,14,1,2,25,12,13,11;37,41,29,31,32,33,34,36,35/E:(2,3)(6,7);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2;4.3,5.3,6.1,7.1/rA:44nC3C3C3C3C3C3HHHHNN2NC3C3C3C3HC3HC3HHHBHHHCHC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s6;s2;s11;s1s12;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s11;s25;s25;;s28;s29;s29;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;/rC:-1.4357,-1.1899,-.0656;-2.3992,-.662,.7982;-3.7501,-.6771,.4816;-4.1164,-1.2471,-.7396;-3.1534,-1.7849,-1.6016;-1.7951,-1.768,-1.2828;-4.4926,-.2653,1.165;-5.1701,-1.2778,-1.0221;-3.469,-2.2314,-2.5464;-1.0502,-2.1944,-1.953;-1.7121,-.2041,1.9354;-.3678,-.4619,1.8062;-.222,-1.0274,.5796;1.0395,-1.5248,.1905;1.4589,-1.398,-1.1365;1.8615,-2.1371,1.1402;2.686,-1.9336,-1.5185;.8522,-.8307,-1.843;3.0927,-2.6539,.7471;1.5242,-2.2,2.1751;3.5034,-2.569,-.584;3.0139,-1.833,-2.5553;3.7326,-3.1379,1.4881;4.4656,-2.9852,-.8891;-2.2334,.4732,3.064;-3.4189,.6768,3.0897;-1.4717,.81,3.9285;.2928,1.7599,1.3811;.4764,2.4637,.5538;.1951,3.4768,.8673;1.9354,2.4363,.1652;-.3957,2.0422,-.6065;2.5236,3.3431,-.3586;-.0135,1.4707,-1.5951;-1.669,2.371,-.3922;2.4911,1.2661,.4754;3.8406,1.0786,.0852;4.116,.0744,.425;3.9386,1.1465,-1.0078;4.4891,1.8375,.5464;-2.5881,2.0478,-1.4273;-3.5817,2.3002,-1.0422;-2.3685,2.6365,-2.3299;-2.5387,.9798,-1.6781; 0.3133004 0.2107349 0.1672327 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1166 1164 1166 1166 1166 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1148.70748727353 -1148.99528884203 -0.287801568499 -1149.29231849536 -0.297029653328 -1149.29266864549 -0.000350150132 -1149.29275974340 -0.000091097906 -1149.29279195994 -0.000032216547 -1149.29279341635 -0.000001456408 -1149.29279394352 -0.000000527166 -1149.29279414105 -0.000000197532 -1149.29279422957 -0.000000088524 -1149.29279425957 -0.000000029996 -1149.29279426556 -0.000000005992 -1149.29279426731 -0.000000001749 -1149.29279426798 -0.000000000671 -1149.29279426826 -0.000000000273 -1149.29279426843 -0.000000000177 -1149.29279427 16 0.7634 1.143549392801e+03 -7.280521849306e+03 2.687549712090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570030248 LenY= 1568624838 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. 0.7634 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 C C C C C C H H H H N N N C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 13 1 1 1 1 14 14 14 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.01193 0.00048 -0.00308 0.00310 -0.00436 0.00456 0.00010 -0.00083 0.00027 -0.00099 -0.02249 0.08134 0.02114 -0.00887 0.00551 0.00334 -0.00279 -0.00058 -0.00338 -0.00061 0.00291 0.00032 0.00043 -0.00058 0.00844 -0.00332 -0.00298 -0.00024 0.00141 0.00001 -0.00010 -0.00025 0.00009 0.00012 0.00035 0.00054 -0.00005 0.00000 -0.00000 -0.00001 0.00005 -0.00001 0.00004 0.00001 -13.40900 0.53413 -3.45892 3.48903 -4.90143 5.12369 0.44868 -3.72665 1.21638 -4.41077 -7.26548 26.28178 6.83180 -9.96626 6.19533 3.75837 -3.13847 -2.58979 -3.80494 -2.74685 3.26970 1.44750 1.92801 -2.59387 12.11091 -14.86176 -13.32333 -1.08300 1.58417 0.05898 -0.10793 -0.28040 -0.05556 -0.07049 -0.21510 -0.32614 -0.05706 0.00291 -0.02030 -0.04151 0.05485 -0.04216 0.16383 0.02643 -4.78467 0.19059 -1.23423 1.24497 -1.74895 1.82826 0.16010 -1.32976 0.43403 -1.57387 -2.59250 9.37799 2.43775 -3.55621 2.21065 1.34108 -1.11989 -0.92410 -1.35770 -0.98014 1.16671 0.51650 0.68796 -0.92556 4.32147 -5.30305 -4.75410 -0.38644 0.56527 0.02104 -0.03851 -0.10005 -0.01983 -0.02515 -0.07675 -0.11637 -0.02036 0.00104 -0.00724 -0.01481 0.01957 -0.01504 0.05846 0.00943 -4.47276 0.17817 -1.15377 1.16381 -1.63494 1.70908 0.14966 -1.24308 0.40574 -1.47127 -2.42350 8.76666 2.27884 -3.32439 2.06654 1.25366 -1.04688 -0.86386 -1.26919 -0.91625 1.09065 0.48283 0.64311 -0.86522 4.03976 -4.95735 -4.44418 -0.36125 0.52842 0.01967 -0.03600 -0.09353 -0.01853 -0.02351 -0.07175 -0.10879 -0.01903 0.00097 -0.00677 -0.01384 0.01830 -0.01406 0.05465 0.00881 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 0.030256 -0.009943 0.005005 -0.027654 0.012540 -0.035889 0.003917 0.004483 0.000850 -0.001843 -0.037737 -0.717736 -0.249781 0.018270 -0.012592 -0.002259 0.006336 -0.001296 0.005902 0.003720 -0.006714 0.001020 0.001460 0.002653 -0.051047 0.010627 -0.005099 -0.006158 -0.004265 -0.001607 0.000164 -0.002614 0.000459 -0.003433 -0.002370 0.001725 0.001406 0.001879 0.000840 0.000928 -0.000789 -0.000175 -0.000590 -0.000536 -0.047956 0.020809 -0.006610 0.040228 -0.016591 0.046233 -0.002490 -0.001355 -0.001034 -0.000313 0.065190 1.073486 0.350600 -0.032542 0.021329 0.010915 -0.014517 -0.002705 -0.014146 -0.001316 0.028541 -0.000725 -0.000789 0.000061 0.067901 -0.002437 -0.001913 0.013810 0.005029 0.003065 0.001021 0.001752 0.000376 0.001794 0.000577 0.000109 -0.000531 -0.000845 -0.000428 -0.000267 0.000312 0.000121 0.000103 -0.000533 0.017699 -0.010866 0.001605 -0.012574 0.004051 -0.010344 -0.001427 -0.003128 0.000184 0.002156 -0.027453 -0.355751 -0.100820 0.014272 -0.008737 -0.008656 0.008181 0.004001 0.008243 -0.002403 -0.021827 -0.000295 -0.000671 -0.002714 -0.016854 -0.008190 0.007012 -0.007652 -0.000764 -0.001458 -0.001185 0.000863 -0.000836 0.001639 0.001792 -0.001834 -0.000875 -0.001033 -0.000412 -0.000661 0.000478 0.000054 0.000487 0.001069 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 -0.004278 0.007028 -0.000245 0.007517 -0.002343 0.011892 0.000019 0.000545 -0.000255 -0.001787 0.020582 0.254069 0.121125 -0.021332 0.017869 0.020056 -0.013013 -0.000538 -0.014021 -0.005875 0.025093 -0.001129 -0.001410 -0.001237 0.016975 -0.004513 0.002356 0.007257 0.002995 0.000902 0.002151 -0.000059 0.001326 0.000579 -0.001254 0.002638 0.001020 0.000533 0.000711 0.000801 -0.000929 -0.001006 -0.000428 -0.000758 0.016246 0.003916 0.003287 -0.001600 0.001895 -0.004888 0.001785 0.002210 -0.000015 -0.002709 -0.011517 -0.134533 -0.062169 -0.007723 0.006000 0.017164 -0.004290 -0.000454 -0.004415 0.000064 0.002564 -0.000632 -0.001021 -0.001697 -0.017944 -0.005316 0.004121 -0.002103 -0.001997 -0.000523 -0.001155 -0.000340 -0.000477 -0.000776 0.000423 -0.001574 -0.000774 -0.000655 -0.000881 -0.000311 0.001132 0.001057 0.000501 0.001518 0.040168 -0.018890 0.003061 -0.036100 0.013980 -0.044213 0.000595 -0.001593 0.000859 0.002686 -0.060569 -0.867987 -0.308663 -0.000951 0.023995 0.023659 -0.005810 -0.000486 -0.004873 -0.002144 0.008293 0.000230 0.000355 0.001348 -0.064625 -0.002671 0.004818 -0.004213 -0.005895 -0.000913 -0.001150 -0.003532 -0.000616 -0.004838 -0.003186 -0.000680 -0.000254 0.000125 -0.000369 -0.000105 -0.001503 -0.000969 -0.001048 -0.001455 0.111 0.8921 -0.4381 0.7701 -0.3558 -0.5294 0.6281 0.2786 0.7265 -0.0682 0.0211 0.0471 -9.154 2.827 6.327 -3.266 1.009 2.258 -3.053 0.943 2.11 1 C 13 -0.4572 0.4127 0.7878 0.8813 0.0916 0.4635 0.1191 0.9062 -0.4056 -0.023 -0.0072 0.0302 -3.091 -0.96 4.051 -1.103 -0.343 1.445 -1.031 -0.32 1.351 2 C 13 0.1061 0.9335 -0.3424 -0.5501 0.342 0.7619 0.8283 0.1075 0.5498 -0.0078 6.0E-4 0.0072 -1.041 0.081 0.96 -0.372 0.029 0.343 -0.347 0.027 0.32 3 C 13 -0.4716 0.4332 0.7681 0.8777 0.1464 0.4563 0.0853 0.8893 -0.4493 -0.032 -0.0272 0.0592 -4.288 -3.654 7.942 -1.53 -1.304 2.834 -1.43 -1.219 2.649 4 C 13 0.0806 0.8892 -0.4504 -0.3176 0.4513 0.834 0.9448 0.0758 0.3188 -0.0239 0.0109 0.013 -3.205 1.462 1.743 -1.144 0.522 0.622 -1.069 0.488 0.582 5 C 13 0.9187 -0.2773 -0.2812 0.377 0.4037 0.8336 0.1177 0.8719 -0.4754 -0.038 -0.034 0.0719 -5.097 -4.558 9.655 -1.819 -1.626 3.445 -1.7 -1.52 3.22 6 C 13 0.1348 0.8433 -0.5203 -0.2611 0.5367 0.8023 0.9559 0.0277 0.2925 -0.0029 -0.0016 0.0045 -1.523 -0.859 2.382 -0.543 -0.306 0.85 -0.508 -0.286 0.794 7 H 1 -0.236 0.4605 0.8557 0.1025 0.8875 -0.4493 0.9663 0.0184 0.2567 -0.0046 -5.0E-4 0.0051 -2.452 -0.259 2.711 -0.875 -0.092 0.967 -0.818 -0.086 0.904 8 H 1 0.0937 0.8872 -0.4518 0.3961 0.3832 0.8344 0.9134 -0.2572 -0.3155 -0.0015 6.0E-4 9.0E-4 -0.8 0.305 0.495 -0.285 0.109 0.176 -0.267 0.102 0.165 9 H 1 0.911 0.2478 0.3297 -0.027 0.8335 -0.5518 -0.4116 0.4938 0.766 -0.0033 -0.002 0.0053 -1.766 -1.085 2.851 -0.63 -0.387 1.017 -0.589 -0.362 0.951 10 H 1 0.0748 0.4314 0.8991 0.9827 -0.1852 0.0071 0.1696 0.883 -0.4378 -0.0575 -0.0417 0.0992 -2.217 -1.608 3.825 -0.791 -0.574 1.365 -0.739 -0.536 1.276 11 N 14 0.5512 0.2915 0.7818 0.8246 -0.3332 -0.4571 0.1273 0.8967 -0.424 -0.7742 -0.7458 1.52 -29.859 -28.765 58.625 -10.655 -10.264 20.919 -9.96 -9.595 19.555 12 N 14 0.9844 -0.136 0.1112 -0.037 0.4582 0.8881 0.1718 0.8784 -0.446 -0.2735 -0.2575 0.531 -10.55 -9.93 20.48 -3.764 -3.543 7.308 -3.519 -3.312 6.831 13 N 14 0.3478 0.9353 0.0652 0.3771 -0.2033 0.9036 0.8584 -0.2897 -0.4234 -0.0405 0.0113 0.0293 -5.44 1.511 3.929 -1.941 0.539 1.402 -1.815 0.504 1.311 14 C 13 0.5107 -0.5501 0.6607 0.7949 0.0092 -0.6067 0.3277 0.835 0.442 -0.0241 -0.017 0.041 -3.231 -2.276 5.507 -1.153 -0.812 1.965 -1.078 -0.759 1.837 15 C 13 -0.2943 -0.4019 0.8671 0.8091 -0.5877 0.0022 0.5087 0.7022 0.4981 -0.0254 -0.0168 0.0422 -3.415 -2.252 5.667 -1.218 -0.804 2.022 -1.139 -0.751 1.89 16 C 13 0.4295 0.8743 0.2263 0.2429 -0.3531 0.9035 0.8698 -0.3331 -0.364 -0.0224 0.0093 0.0131 -3.008 1.248 1.76 -1.073 0.445 0.628 -1.003 0.416 0.587 17 C 13 0.3315 0.9394 0.0875 0.9402 -0.3366 0.0512 -0.0776 -0.0652 0.9948 -0.0029 -0.0011 0.0041 -1.569 -0.602 2.171 -0.56 -0.215 0.775 -0.523 -0.201 0.724 18 H 1 0.4565 0.8665 0.2018 0.2383 -0.3376 0.9106 0.8572 -0.3676 -0.3606 -0.0227 0.0089 0.0138 -3.042 1.194 1.848 -1.085 0.426 0.659 -1.015 0.398 0.616 19 C 13 0.4595 0.7696 0.4434 -0.3434 -0.3064 0.8878 0.8191 -0.5602 0.1235 -0.0061 -0.0017 0.0077 -3.233 -0.901 4.133 -1.153 -0.321 1.475 -1.078 -0.3 1.379 20 H 1 0.2752 -0.2789 0.9201 0.8473 -0.3818 -0.3691 0.4542 0.8812 0.1313 -0.0236 -0.0191 0.0427 -3.163 -2.568 5.731 -1.129 -0.916 2.045 -1.055 -0.857 1.912 21 C 13 0.4571 0.8853 0.086 0.2351 -0.2135 0.9482 0.8578 -0.4132 -0.3057 -0.0013 -5.0E-4 0.0018 -0.686 -0.269 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2.48372 2.49300 2.50079 2.50865 2.51498 2.52429 2.53714 2.54618 2.55065 2.58693 2.60135 2.61488 2.62487 2.62974 2.64738 2.66030 2.66804 2.67718 2.68227 2.68429 2.70441 2.71235 2.71392 2.73198 2.73651 2.74898 2.75666 2.76189 2.76756 2.77517 2.78120 2.78821 2.79547 2.80061 2.80435 2.80997 2.81931 2.82327 2.82814 2.83158 2.83898 2.84659 2.84954 2.85386 2.85639 2.86847 2.87261 2.88153 2.88649 2.88779 2.89282 2.89370 2.90017 2.91178 2.91785 2.92789 2.93240 2.93569 2.93872 2.94811 2.95723 2.96940 2.97574 2.97848 2.98607 3.00008 3.01063 3.01627 3.02256 3.02930 3.03066 3.04630 3.05061 3.05680 3.06049 3.06379 3.06931 3.07068 3.07807 3.08682 3.09172 3.09397 3.09853 3.10667 3.10913 3.11359 3.12328 3.13220 3.13812 3.14204 3.14530 3.14874 3.15083 3.15430 3.16099 3.16562 3.16836 3.17448 3.18246 3.18837 3.19061 3.20146 3.20617 3.21157 3.22282 3.22512 3.23039 3.23098 3.23730 3.24289 3.24768 3.25437 3.25740 3.26393 3.26860 3.27520 3.28333 3.29066 3.29253 3.30014 3.30447 3.30924 3.31463 3.32219 3.32393 3.33086 3.33811 3.34500 3.34877 3.35029 3.35496 3.35908 3.36562 3.36952 3.37656 3.38312 3.38749 3.39333 3.39684 3.39978 3.41033 3.41472 3.42000 3.42667 3.42978 3.43134 3.43294 3.44051 3.44445 3.44857 3.45840 3.46386 3.47075 3.47229 3.47567 3.48239 3.48612 3.49353 3.49684 3.50527 3.51787 3.52064 3.52667 3.52895 3.53438 3.54220 3.54580 3.54733 3.55021 3.56198 3.56769 3.57021 3.57556 3.57854 3.57996 3.58681 3.59015 3.59813 3.60130 3.61578 3.62295 3.62629 3.63376 3.64164 3.64960 3.65106 3.65373 3.65869 3.66723 3.66979 3.68879 3.68972 3.70114 3.70533 3.70988 3.72212 3.73916 3.74059 3.74713 3.75392 3.76532 3.77129 3.77839 3.78355 3.79170 3.79784 3.80296 3.80908 3.81743 3.82602 3.82722 3.83689 3.83963 3.84284 3.84569 3.84983 3.86442 3.86781 3.87216 3.87931 3.88635 3.89261 3.89517 3.90222 3.91013 3.91307 3.92349 3.92436 3.93320 3.93948 3.94261 3.94771 3.95274 3.95836 3.96492 3.97372 3.97617 3.98569 3.98858 3.99671 4.00121 4.00584 4.01386 4.01935 4.02568 4.03219 4.04124 4.05182 4.05386 4.06070 4.06841 4.07663 4.08161 4.08919 4.09484 4.10981 4.12293 4.12823 4.13115 4.14120 4.14696 4.15028 4.15878 4.16720 4.17385 4.18625 4.19463 4.20704 4.20938 4.21410 4.21997 4.22675 4.23058 4.23714 4.24226 4.24806 4.26071 4.26532 4.26852 4.27356 4.27746 4.28887 4.29563 4.30164 4.30662 4.30950 4.31586 4.31965 4.32541 4.32659 4.33571 4.33717 4.34219 4.35524 4.36088 4.36258 4.37061 4.37354 4.38239 4.39393 4.39478 4.39955 4.40980 4.41140 4.41813 4.43551 4.44768 4.45450 4.47529 4.48212 4.48749 4.49386 4.50387 4.51029 4.52278 4.52647 4.53900 4.55198 4.55829 4.56531 4.56829 4.59433 4.60751 4.61710 4.62871 4.64012 4.64315 4.65565 4.65975 4.67801 4.68020 4.68916 4.70358 4.71079 4.71861 4.72405 4.73009 4.73510 4.74252 4.75597 4.76190 4.76547 4.77144 4.77490 4.78149 4.78810 4.79816 4.80302 4.80843 4.81998 4.82479 4.82952 4.83899 4.84805 4.88211 4.90076 4.91072 4.92341 4.92648 4.93527 4.94682 4.95923 4.96423 4.97012 4.98032 5.00028 5.00962 5.01702 5.02586 5.03395 5.03812 5.04664 5.04960 5.06353 5.07008 5.07261 5.08881 5.10235 5.11072 5.12849 5.13498 5.15279 5.16311 5.17620 5.18386 5.19366 5.19821 5.19957 5.20238 5.21145 5.22104 5.22843 5.23834 5.24284 5.25201 5.26176 5.26761 5.28032 5.29106 5.29740 5.30865 5.31531 5.31835 5.32027 5.33063 5.34350 5.35237 5.36767 5.37451 5.38570 5.40062 5.40627 5.41241 5.42316 5.44611 5.45045 5.45745 5.46523 5.47271 5.48094 5.48507 5.50033 5.51679 5.52353 5.54255 5.55502 5.56453 5.59124 5.59623 5.61379 5.61446 5.62880 5.63702 5.64254 5.65260 5.65962 5.67138 5.68215 5.68978 5.70445 5.70730 5.71915 5.74389 5.76569 5.77204 5.78294 5.80326 5.80873 5.83450 5.85636 5.87155 5.92100 5.94309 5.95562 5.96177 6.00694 6.04404 6.05424 6.07672 6.09591 6.14768 6.17009 6.18525 6.19341 6.24617 6.26006 6.26692 6.27825 6.30256 6.32686 6.33540 6.37717 6.39841 6.41905 6.43460 6.48009 6.48286 6.52909 6.58284 6.59025 6.65265 6.68887 6.78041 6.79957 6.84551 6.86150 6.86541 6.87862 6.91752 6.95584 7.00660 7.03551 7.06076 7.08586 7.12688 7.16221 7.18591 7.19908 7.26199 7.29955 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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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) GINC-NODO02 NSF 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1149.2927943 S2=0.763355 S2-1=0. 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