Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 76 77 389 (5D, 7F) def2SVP 114 114 C1[X(C15H19BNO4)] C1[X(C15H19BNO4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 268.97579999999994 0 2 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:-2.3319,.5605,-.7711;-3.6432,.3726,-.4175;-4.0887,-.8687,.0716;-3.1378,-1.9023,.1736;-1.8334,-1.6972,-.1924;-1.3943,-.465,-.6716;-5.1289,-1.0257,.357;-1.9416,1.5078,-1.14;-4.3311,1.2134,-.5223;-3.4209,-2.8888,.5444;-1.0676,-2.469,-.1334;.6809,1.1102,-1.409;1.1675,-1.2896,-1.0027;1.9965,.8344,-1.576;2.2859,-.6088,-1.3484;2.7899,1.5437,-1.8152;3.2945,-1.0125,-1.4526;-.0194,-.2449,-1.0001;-1.3329,1.5921,2.0063;-1.6086,.5621,2.2452;-2.1368,2.3262,1.9209;-.0601,1.9408,1.8154;.2276,2.9674,1.579;1.092,1.0128,1.9524;.7145,-.2696,2.0749;2.2507,1.3752,1.9701;1.7501,-1.2194,2.2534;2.1825,-1.1335,3.2619;1.2888,-2.2038,2.1177;2.5432,-1.0674,1.5087;1.0476,-2.6072,-.701;2.2074,-3.3848,-.7996;1.9373,-4.4143,-.5331;2.6143,-3.3675,-1.8265;2.9929,-3.0244,-.1106;.0591,2.3122,-1.4983;.8776,3.4277,-1.7145;.2305,4.3139,-1.7206;1.6312,3.5263,-.9123;1.4054,3.3586,-2.6828; /usr/local/CompChem/Gaussian/g16/g16 Output=e5_COOMe_add1.log chk=e5_COOMe_add1.chk Mem=24000MB NProc=16 #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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 0 0 1 1 1 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 19 19 19 22 22 24 24 25 27 27 27 30 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 36 15 18 31 15 16 17 20 21 22 23 24 25 26 27 28 29 30 35 32 33 34 35 37 38 39 40 1.3711 1.393 1.089 1.4066 1.0914 1.4081 1.09 1.3702 1.0913 1.3931 1.0889 1.4307 1.3545 1.5792 1.3562 1.3542 1.5812 1.357 1.4894 1.0909 1.0913 1.0927 1.092 1.3334 1.092 1.4857 1.3424 1.2142 1.4166 1.1006 1.0955 1.0985 2.5796 1.3998 1.0973 1.1047 1.1053 1.4003 1.0974 1.1051 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 12 20 20 21 19 19 23 22 22 25 24 25 25 25 28 28 29 27 13 31 31 31 33 33 34 30 12 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 24 24 24 25 27 27 27 27 27 27 30 31 32 32 32 32 32 32 35 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 36 36 18 31 31 15 16 16 14 17 17 12 13 13 21 22 22 23 24 24 25 26 26 27 28 29 30 29 30 30 35 32 33 34 35 34 35 35 32 37 38 39 40 39 40 40 121.6296 123.3244 115.0448 120.8961 118.1927 120.9108 117.3301 121.357 121.3126 120.9039 120.8683 118.2277 121.6235 123.2945 115.0819 117.6149 121.1439 121.1967 106.7277 128.1448 125.0494 106.7491 128.1633 125.0862 111.5469 126.9433 121.4839 111.4481 126.9874 121.5625 128.1425 128.3256 103.5136 117.7088 121.2411 121.0482 121.8889 124.3091 113.7581 112.7701 123.7058 123.517 116.515 110.5046 106.1976 110.4612 110.4355 109.0698 110.1507 116.511 116.7751 107.4681 111.2186 111.3316 109.3421 109.2352 108.2162 120.9853 116.6273 107.4272 110.9527 111.3909 109.5165 109.1028 108.4221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 18 18 36 36 14 14 36 36 14 18 18 18 31 31 15 15 31 31 15 18 12 12 16 16 20 20 21 21 19 19 23 23 22 26 24 24 24 25 28 29 27 13 13 13 31 33 34 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 24 24 25 25 25 27 27 27 30 31 31 31 32 32 32 36 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 14 14 14 14 18 18 18 18 36 36 15 15 15 15 18 18 18 18 31 31 15 15 15 15 22 22 22 22 24 24 24 24 25 25 27 27 27 30 30 30 35 32 32 32 35 35 35 37 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 12 13 15 16 15 16 6 13 6 13 37 37 14 17 14 17 6 12 6 12 32 32 13 17 13 17 23 24 23 24 25 26 25 26 27 27 28 29 30 35 35 35 32 33 34 35 30 30 30 38 39 40 0.4973 -179.726 -179.0842 0.6926 -0.2391 -177.8425 179.3749 1.7715 -0.3461 179.8606 179.8832 0.0899 -0.0457 -179.9158 179.7476 -0.1225 0.2997 -179.7465 -179.8268 0.127 -0.1593 177.4428 179.8833 -2.5146 4.3968 -177.4213 -173.1206 5.0613 1.206 -176.9485 178.0862 -0.0683 177.7567 -0.7765 0.7536 -177.7796 -4.0061 172.3436 0.661 -179.86 -178.915 0.564 -178.4885 0.041 1.1041 179.6336 -2.4578 178.0384 -1.2621 179.2264 177.0084 -2.5032 -179.828 -2.389 0.681 178.12 10.2538 -168.8073 -172.1219 8.817 -178.062 1.0012 72.0798 -168.131 -48.707 -118.5761 119.7852 -1.5715 61.5563 -179.5372 -59.8907 60.881 3.1544 -115.3723 125.6724 -177.7481 -58.069 62.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 410 A 389 A 658 410 1743.6644514445 40 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 66 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00161 0.00273 0.00494 0.00609 0.00714 0.01032 0.01235 0.01427 0.01550 0.01802 0.01848 0.01907 0.01985 0.02011 0.02030 0.02094 0.02109 0.02144 0.02202 0.02213 0.02279 0.02299 0.02327 0.02570 0.02589 0.02987 0.03193 0.03435 0.05534 0.06047 0.07798 0.07915 0.08814 0.09035 0.10224 0.10545 0.10939 0.11967 0.12061 0.13123 0.13744 0.14923 0.15830 0.15954 0.15968 0.15983 0.15999 0.16001 0.16007 0.16010 0.16037 0.16039 0.16075 0.16084 0.16361 0.20750 0.21533 0.21990 0.22034 0.23019 0.23494 0.23599 0.24799 0.24944 0.25157 0.25310 0.25415 0.25523 0.26008 0.28091 0.32005 0.32630 0.32852 0.33140 0.33238 0.33282 0.33628 0.33785 0.33975 0.34070 0.34101 0.34325 0.34543 0.34594 0.34658 0.34667 0.34685 0.34763 0.34811 0.34924 0.35100 0.35349 0.38934 0.41068 0.41528 0.42789 0.43145 0.44156 0.45849 0.46046 0.46947 0.48185 0.48707 0.50687 0.51048 0.53390 0.53819 0.54400 0.57265 0.59567 0.85938 0.97674 3.72423 -2.59415623e-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 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 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 2.58954 2.63493 2.05783 2.65941 2.06244 2.66084 2.05980 2.58927 2.06228 2.63577 2.05819 2.70354 2.56015 2.98726 2.55793 2.56039 2.98769 2.56241 2.81702 2.06180 2.06282 2.06469 2.06339 2.51893 2.06358 2.80465 2.52732 2.28033 2.67914 2.07950 2.07018 2.07509 7.31974 2.64437 2.07347 2.08796 2.08896 2.65441 2.07340 2.08433 2.08750 2.12327 2.15224 2.00764 2.11093 2.06203 2.11022 2.04715 2.11840 2.11762 2.11087 2.10965 2.06266 2.12293 2.15211 2.00814 2.05117 2.11556 2.11644 1.86340 2.24087 2.17752 1.86146 2.23819 2.18293 1.94470 2.21261 2.12548 1.94707 2.21419 2.12191 2.23798 2.23702 1.80722 2.05427 2.11495 2.11388 2.12943 2.16948 1.98403 1.97471 2.15626 2.15210 2.03072 1.92789 1.85174 1.92859 1.92856 1.90703 1.91968 1.57593 2.03931 1.87586 1.94228 1.94283 1.90746 1.90581 1.88923 2.04732 2.03946 1.86990 1.93026 1.93876 1.90895 1.90516 1.91014 0.00829 -3.13677 -3.12559 0.01254 -0.00069 -3.13578 3.13378 -0.00131 -0.00828 3.13887 3.13687 0.00084 0.00093 -3.13723 3.13697 -0.00120 0.00664 -3.13176 -3.13829 0.00649 -0.00677 3.12832 3.13188 -0.01622 0.06738 -3.01896 -3.06746 0.12938 0.01075 -3.10084 3.09712 -0.01447 -3.08397 0.01295 0.11031 -3.07595 -0.04849 3.02872 0.04176 -3.10498 -3.13614 0.00029 3.06332 -0.03364 -0.04343 -3.14038 -0.01169 3.08739 -0.03552 3.11091 3.07780 -0.05896 3.13575 -0.03160 0.00842 3.12426 0.09163 -3.03407 -3.07381 0.08368 -3.10909 0.01665 1.16084 -3.03179 -0.95149 -1.90388 2.25462 0.13479 1.65268 -3.13814 -1.05025 1.05886 -0.40092 -2.46922 1.73902 -3.13173 -1.05257 1.07209 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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2.11762 2.11087 2.10965 2.06266 2.12293 2.15211 2.00814 2.05117 2.11556 2.11644 1.86340 2.24087 2.17752 1.86146 2.23819 2.18292 1.94470 2.21261 2.12547 1.94707 2.21420 2.12191 2.23798 2.23702 1.80722 2.05427 2.11496 2.11388 2.12943 2.16948 1.98402 1.97471 2.15626 2.15210 2.03074 1.92789 1.85174 1.92859 1.92855 1.90703 1.91967 1.57608 2.03931 1.87585 1.94228 1.94283 1.90746 1.90581 1.88924 2.04717 2.03946 1.86990 1.93026 1.93876 1.90897 1.90516 1.91013 0.00829 -3.13677 -3.12556 0.01257 -0.00068 -3.13577 3.13377 -0.00132 -0.00828 3.13886 3.13687 0.00083 0.00093 -3.13722 3.13698 -0.00118 0.00665 -3.13175 -3.13829 0.00650 -0.00678 3.12831 3.13187 -0.01623 0.06740 -3.01897 -3.06745 0.12937 0.01076 -3.10077 3.09708 -0.01445 -3.08400 0.01294 0.11032 -3.07593 -0.04853 3.02864 0.04175 -3.10499 -3.13613 0.00031 3.06335 -0.03362 -0.04342 -3.14039 -0.01175 3.08736 -0.03552 3.11091 3.07774 -0.05901 3.13576 -0.03154 0.00841 3.12430 0.09144 -3.03426 -3.07395 0.08353 -3.10907 0.01668 1.16088 -3.03176 -0.95146 -1.90415 2.25435 0.13452 1.65260 -3.13799 -1.05010 1.05901 -0.40085 -2.46914 1.73909 -3.13183 -1.05265 1.07200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001223 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.531866e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 19 19 19 22 22 24 24 25 27 27 27 30 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 36 15 18 31 15 16 17 20 21 22 23 24 25 26 27 28 29 30 35 32 33 34 35 37 38 39 40 1.3703 1.3943 1.089 1.4073 1.0914 1.4081 1.09 1.3702 1.0913 1.3948 1.0891 1.4307 1.3548 1.5808 1.3536 1.3549 1.581 1.356 1.4907 1.0911 1.0916 1.0926 1.0919 1.333 1.092 1.4842 1.3374 1.2067 1.4177 1.1004 1.0955 1.0981 3.8734 1.3993 1.0972 1.1049 1.1054 1.4047 1.0972 1.103 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 12 20 20 21 19 19 23 22 22 25 24 25 25 25 28 28 29 27 13 31 31 31 33 33 34 30 12 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 24 24 24 25 27 27 27 27 27 27 30 31 32 32 32 32 32 32 35 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 36 36 18 31 31 15 16 16 14 17 17 12 13 13 21 22 22 23 24 24 25 26 26 27 28 29 30 29 30 30 35 32 33 34 35 34 35 35 32 37 38 39 40 39 40 40 121.6547 123.3145 115.0295 120.9472 118.1457 120.9069 117.293 121.3754 121.3308 120.9438 120.8739 118.182 121.6351 123.3067 115.058 117.5235 121.2126 121.2628 106.7652 128.3921 124.7628 106.6541 128.2388 125.0724 111.423 126.7734 121.781 111.5587 126.864 121.5766 128.2267 128.1718 103.5459 117.7011 121.1776 121.1165 122.0073 124.3018 113.6763 113.1427 123.5445 123.3062 116.352 110.4601 106.0969 110.4999 110.4983 109.2646 109.9893 90.2944 116.8436 107.4787 111.2844 111.3158 109.2895 109.1946 108.2451 117.3028 116.8522 107.1372 110.596 111.0825 109.375 109.1579 109.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 18 18 36 36 14 14 36 36 14 18 18 18 31 31 15 15 31 31 15 18 12 12 16 16 20 20 21 21 19 19 23 23 22 26 24 24 24 25 28 29 27 13 13 13 31 33 34 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 24 24 25 25 25 27 27 27 30 31 31 31 32 32 32 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 14 14 14 14 18 18 18 18 36 36 15 15 15 15 18 18 18 18 31 31 15 15 15 15 22 22 22 22 24 24 24 24 25 25 27 27 27 30 30 30 35 32 32 32 35 35 35 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 12 13 15 16 15 16 6 13 6 13 37 37 14 17 14 17 6 12 6 12 32 32 13 17 13 17 23 24 23 24 25 26 25 26 27 27 28 29 30 35 35 35 32 33 34 35 30 30 30 38 39 0.475 -179.7234 -179.083 0.7187 -0.0398 -179.6672 179.5525 -0.0749 -0.4743 179.8442 179.7295 0.048 0.0534 -179.7501 179.7351 -0.0685 0.3807 -179.4366 -179.8106 0.3721 -0.3877 179.2395 179.4437 -0.9291 3.8607 -172.9736 -175.7527 7.413 0.6159 -177.6649 177.4517 -0.8291 -176.6983 0.7422 6.3204 -176.2392 -2.7784 173.533 2.3929 -177.9025 -179.6877 0.0169 175.5151 -1.9273 -2.4881 -179.9305 -0.67 176.8942 -2.0354 178.2421 176.3447 -3.3779 179.6652 -1.8104 0.4826 179.0069 5.2501 -173.8391 -176.1161 4.7946 -178.1377 0.9541 66.5111 -173.7087 -54.5163 -109.0843 129.1803 7.7228 94.6915 -179.802 -60.1746 60.6683 -22.9712 -141.4756 99.6384 -179.4348 -60.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0350181936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.97579999999994 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1.102982 1.795372 0.000000 5.007076 6.242952 7.419125 7.483853 6.477821 5.122905 8.391791 4.084216 6.442775 8.499177 6.811299 2.674825 4.945669 2.814541 4.274182 2.438732 4.916294 4.213870 5.888302 6.368119 6.418164 4.951070 4.732726 4.610519 5.297290 4.238200 5.606499 6.250130 6.312618 4.824031 6.291362 7.045827 8.079438 6.885979 7.067276 2.075962 1.104656 1.794325 1.802213 0.000000 C15H19BNO4(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 0 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:1.9658,-1.109,-.9294;3.2127,-1.6242,-.6894;4.162,-.9031,.0586;3.7795,.365,.5362;2.531,.8677,.2791;1.5891,.1469,-.4549;5.1549,-1.3072,.2558;1.1974,-1.639,-1.4902;3.4482,-2.611,-1.0917;4.471,.9759,1.119;2.1981,1.8464,.6218;-.9333,-.0319,-1.4295;-.2668,2.1198,-.383;-1.9318,.8814,-1.495;-1.5216,2.1808,-.8904;-2.9329,.7267,-1.9003;-2.191,3.043,-.8801;.2823,.6726,-.7051;.6319,-2.3986,1.6371;.9187,-1.4774,2.1499;1.3941,-3.1714,1.5176;-.601,-2.5675,1.1595;-.9006,-3.4802,.6403;-1.6956,-1.5751,1.3001;-1.2972,-.4293,1.8633;-2.8336,-1.7846,.958;-2.2988,.553,2.0679;-3.0284,.2084,2.8161;-1.7778,1.4484,2.424;-2.8208,.7717,1.1269;.4337,3.0975,.2432;-.1983,4.3383,.3812;.4994,5.0076,.9;-.4543,4.7698,-.6032;-1.1277,4.2522,.9736;-.9494,-1.3252,-1.8288;-2.1649,-1.8192,-2.3304;-2.0021,-2.8719,-2.5934;-2.9566,-1.7513,-1.5654;-2.4772,-1.2642,-3.233; 0.3455324 0.3036392 0.2281895 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= 408 408 408 408 408 MxSgAt= 40 MxSgA2= 40. 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= 408 408 408 408 408 MxSgAt= 40 MxSgA2= 40. 1 0.7918 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 C C C C C N H H H H H C C C C H H B C H H C H C O O C H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 17 13 1 1 1 17 13 1 1 1 0.05678 -0.04735 0.07745 -0.04693 0.05660 -0.04174 -0.00636 -0.00479 0.00196 0.00192 -0.00476 -0.02167 -0.01824 0.01058 0.00583 -0.00129 -0.00099 0.03625 0.00054 0.00005 0.00013 0.00126 -0.00007 -0.00007 0.00713 -0.00002 -0.00001 0.00015 0.00001 0.00003 -0.00253 -0.00075 -0.00000 0.00011 0.00010 -0.00395 -0.00063 0.00000 0.00007 0.00003 63.83403 -53.23291 87.06532 -52.75739 63.63275 -13.48572 -28.44773 -21.43002 8.74000 8.60441 -21.28427 -24.36427 -20.50716 11.89153 6.55747 -5.75355 -4.42160 51.99919 0.60432 0.24230 0.58311 1.42167 -0.29960 -0.08004 -4.32282 0.01484 -0.00785 0.65567 0.05946 0.14555 1.53128 -0.84087 -0.00346 0.49215 0.43854 2.39439 -0.70464 0.01965 0.31255 0.12857 22.77757 -18.99482 31.06707 -18.82515 22.70575 -4.81204 -10.15086 -7.64676 3.11865 3.07027 -7.59476 -8.69378 -7.31747 4.24319 2.33987 -2.05301 -1.57774 18.55460 0.21564 0.08646 0.20807 0.50729 -0.10690 -0.02856 -1.54249 0.00530 -0.00280 0.23396 0.02122 0.05194 0.54640 -0.30004 -0.00124 0.17561 0.15648 0.85438 -0.25143 0.00701 0.11152 0.04588 21.29274 -17.75659 29.04186 -17.59797 21.22560 -4.49835 -9.48914 -7.14829 2.91535 2.87012 -7.09967 -8.12704 -6.84045 3.96659 2.18734 -1.91918 -1.47489 17.34506 0.20158 0.08082 0.19450 0.47422 -0.09993 -0.02670 -1.44194 0.00495 -0.00262 0.21871 0.01983 0.04855 0.51078 -0.28049 -0.00116 0.16416 0.14628 0.79868 -0.23504 0.00656 0.10425 0.04289 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 -0.151265 0.066525 -0.188722 0.070797 -0.144002 -0.010883 0.027780 -0.014166 0.004065 0.007674 0.001101 0.012756 0.000844 -0.039528 -0.025948 0.000189 0.004553 -0.070434 -0.000958 -0.001665 -0.001719 -0.003718 -0.000916 -0.000263 -0.011912 0.001104 0.000370 0.000155 0.000226 0.001071 -0.003327 0.000057 0.000120 0.000270 0.000586 0.002714 -0.000528 -0.000427 -0.000348 -0.000435 -0.127061 0.052536 -0.176507 0.047355 -0.125184 -0.005007 -0.027876 0.014978 -0.000319 -0.002721 0.004541 0.012972 0.005127 -0.040025 -0.030642 0.000693 -0.002808 -0.075072 -0.000205 -0.001879 0.000694 -0.002216 0.001289 -0.001010 -0.014532 0.000400 -0.001395 -0.000840 -0.000599 -0.001485 -0.000596 0.000758 0.000783 0.000767 0.000425 0.007738 0.001061 0.001202 0.001502 0.001126 0.278326 -0.119061 0.365229 -0.118153 0.269186 0.015890 0.000097 -0.000812 -0.003745 -0.004953 -0.005642 -0.025727 -0.005971 0.079553 0.056590 -0.000882 -0.001746 0.145507 0.001163 0.003544 0.001024 0.005934 -0.000373 0.001273 0.026444 -0.001504 0.001025 0.000685 0.000373 0.000414 0.003923 -0.000815 -0.000903 -0.001036 -0.001010 -0.010452 -0.000533 -0.000775 -0.001154 -0.000692 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 0.032324 -0.004958 0.045319 -0.018565 0.029656 0.003084 0.010764 0.013231 0.004950 -0.003068 -0.019865 -0.003169 0.000427 0.006488 0.001622 0.007337 -0.004833 0.009834 0.000053 0.000347 -0.000166 0.000990 0.000994 0.001070 0.000942 0.000909 -0.000549 -0.000209 -0.000907 -0.000567 -0.002826 -0.001005 -0.001075 -0.001171 -0.001215 0.000618 0.000239 0.000484 0.000728 0.000483 -0.097355 0.047101 -0.133675 0.045316 -0.106232 -0.010483 0.009709 0.001429 0.003639 0.002076 -0.005034 0.005788 0.004231 -0.018007 -0.015505 0.001591 0.000220 -0.041737 0.001203 -0.000426 0.000166 -0.001974 -0.000524 -0.001789 -0.006526 -0.001107 -0.001776 -0.001114 -0.001563 -0.001517 -0.001345 0.000069 0.000011 0.000432 -0.000280 0.000764 0.000062 0.000165 0.000139 0.000340 -0.133326 0.061523 -0.186912 0.055825 -0.140694 -0.012237 -0.006224 0.008189 0.002808 0.000108 -0.002470 0.005609 0.001126 -0.020475 -0.018314 0.001574 -0.001081 -0.048514 -0.002806 -0.002299 -0.002685 -0.003577 -0.001521 -0.001949 -0.004072 -0.001914 0.000825 0.000353 0.001408 0.000904 -0.001995 0.000044 0.000114 -0.000342 0.000502 0.003279 0.000289 0.000443 -0.000004 0.000936 0.9003 -0.4301 0.067 0.3842 0.8577 0.3418 -0.2045 -0.2819 0.9374 -0.174 -0.1657 0.3397 -23.343 -22.237 45.579 -8.329 -7.935 16.264 -7.786 -7.417 15.204 1 C 13 -0.2108 -0.2904 0.9334 -0.6109 0.7846 0.1061 0.7631 0.5479 0.3428 -0.1488 0.0647 0.0841 -19.973 8.684 11.289 -7.127 3.099 4.028 -6.662 2.897 3.765 2 C 13 -0.2072 0.9463 0.2483 0.9545 0.14 0.2632 -0.2143 -0.2916 0.9322 -0.2355 -0.2189 0.4544 -31.599 -29.379 60.979 -11.275 -10.483 21.759 -10.54 -9.8 20.34 3 C 13 -0.2194 -0.2898 0.9316 0.2259 0.9139 0.3374 0.9491 -0.2844 0.135 -0.1462 0.0634 0.0828 -19.617 8.505 11.112 -7.0 3.035 3.965 -6.543 2.837 3.707 4 C 13 0.6416 0.6732 0.3677 0.7341 -0.6779 -0.04 -0.2223 -0.2956 0.9291 -0.1738 -0.1656 0.3394 -23.318 -22.222 45.54 -8.32 -7.929 16.25 -7.778 -7.412 15.19 5 C 13 0.8977 0.2057 0.3896 -0.3313 0.8981 0.2893 -0.2904 -0.3888 0.8744 -0.0147 -0.0101 0.0248 -0.568 -0.389 0.957 -0.203 -0.139 0.341 -0.189 -0.13 0.319 6 N 14 -0.2108 0.9456 0.2479 -0.2117 -0.2917 0.9328 0.9543 0.1442 0.2617 -0.0319 -2.0E-4 0.0321 -17.024 -0.086 17.11 -6.075 -0.031 6.105 -5.679 -0.029 5.707 7 H 1 0.9214 -0.3769 0.0951 -0.2071 -0.269 0.9406 0.3289 0.8863 0.3259 -0.0194 -0.0035 0.0229 -10.368 -1.851 12.219 -3.699 -0.66 4.36 -3.458 -0.617 4.076 8 H 1 -0.1821 -0.3304 0.9261 -0.5951 0.7868 0.1636 0.7827 0.5214 0.3399 -0.0055 -0.0035 0.0089 -2.915 -1.857 4.771 -1.04 -0.662 1.703 -0.972 -0.619 1.592 9 H 1 -0.2127 -0.2758 0.9374 0.1984 0.9272 0.3178 0.9568 -0.2536 0.1425 -0.0055 -0.0033 0.0088 -2.911 -1.782 4.693 -1.039 -0.636 1.675 -0.971 -0.595 1.566 10 H 1 0.6943 0.6179 0.3689 -0.2344 -0.2905 0.9277 -0.6804 0.7306 0.0569 -0.0193 -0.0036 0.0229 -10.273 -1.919 12.192 -3.666 -0.685 4.35 -3.427 -0.64 4.067 11 H 1 -0.1522 -0.1475 0.9773 0.7031 0.6788 0.2119 -0.6946 0.7194 3.0E-4 -0.0275 0.0114 0.016 -3.687 1.535 2.152 -1.316 0.548 0.768 -1.23 0.512 0.718 12 C 13 -0.4262 -0.0633 0.9024 0.8662 -0.3161 0.387 0.2608 0.9466 0.1896 -0.008 0.0026 0.0055 -1.08 0.346 0.734 -0.385 0.123 0.262 -0.36 0.115 0.245 13 C 13 -0.6427 0.7655 0.0326 0.7516 0.6216 0.2207 -0.1487 -0.1663 0.9748 -0.0463 -0.0394 0.0858 -6.219 -5.294 11.513 -2.219 -1.889 4.108 -2.074 -1.766 3.84 14 C 13 0.231 0.9456 0.229 0.9576 -0.2625 0.1183 -0.1719 -0.192 0.9662 -0.0347 -0.0283 0.063 -4.654 -3.799 8.452 -1.661 -1.355 3.016 -1.552 -1.267 2.819 15 C 13 0.7201 -0.6939 -0.0088 -0.1577 -0.176 0.9717 0.6758 0.6983 0.2361 -0.0069 -0.0014 0.0083 -3.682 -0.761 4.442 -1.314 -0.271 1.585 -1.228 -0.254 1.482 16 H 1 0.4202 0.8769 0.2334 -0.1726 -0.1753 0.9693 0.8909 -0.4476 0.0777 -0.0054 -0.0016 0.007 -2.887 -0.848 3.735 -1.03 -0.303 1.333 -0.963 -0.283 1.246 17 H 1 -0.1395 0.9738 0.1794 0.9737 0.1019 0.2038 -0.1802 -0.2031 0.9624 -0.0854 -0.0781 0.1636 -14.625 -13.379 28.004 -5.218 -4.774 9.992 -4.878 -4.463 9.341 18 B 11 -0.4219 0.6725 0.608 0.8837 0.4549 0.11 0.2026 -0.5837 0.7862 -0.0028 -8.0E-4 0.0036 -0.372 -0.105 0.477 -0.133 -0.037 0.17 -0.124 -0.035 0.159 19 C 13 -0.1685 0.9295 0.328 0.982 0.1296 0.1371 -0.085 -0.3452 0.9347 -0.0028 -0.0017 0.0044 -1.469 -0.896 2.365 -0.524 -0.32 0.844 -0.49 -0.299 0.789 20 H 1 0.0665 0.7288 0.6815 0.9968 -0.0181 -0.0779 0.0444 -0.6844 0.7277 -0.0018 -0.0017 0.0036 -0.977 -0.922 1.899 -0.349 -0.329 0.678 -0.326 -0.308 0.634 21 H 1 0.9283 -0.3683 0.0508 0.3202 0.8614 0.3943 -0.1889 -0.3497 0.9176 -0.0042 -0.0035 0.0077 -0.566 -0.468 1.034 -0.202 -0.167 0.369 -0.189 -0.156 0.345 22 C 13 0.6833 -0.5428 -0.4884 0.6621 0.1787 0.7278 0.3078 0.8206 -0.4815 -0.0013 -0.0012 0.0026 -0.71 -0.653 1.363 -0.253 -0.233 0.486 -0.237 -0.218 0.455 23 H 1 -0.0431 0.8765 0.4795 0.8756 -0.198 0.4407 -0.4812 -0.4388 0.7589 -0.0021 -0.0014 0.0035 -0.286 -0.189 0.474 -0.102 -0.067 0.169 -0.095 -0.063 0.158 24 C 13 -0.1456 0.9866 0.074 0.9758 0.1309 0.1751 -0.1631 -0.0978 0.9818 -0.015 -0.013 0.0279 1.084 0.938 -2.021 0.387 0.335 -0.721 0.361 0.313 -0.674 25 O 17 0.1335 0.4859 0.8637 0.751 -0.6183 0.2318 0.6467 0.6177 -0.4475 -0.0028 0.0 0.0027 0.199 -0.001 -0.198 0.071 -0.0 -0.071 0.066 -0.0 -0.066 26 O 17 9.0E-4 0.9557 -0.2943 0.7866 0.181 0.5903 -0.6174 0.2321 0.7516 -0.0016 -0.0011 0.0027 -0.221 -0.146 0.368 -0.079 -0.052 0.131 -0.074 -0.049 0.123 27 C 13 -0.1114 0.9517 -0.2861 0.7855 0.2607 0.5612 -0.6087 0.1622 0.7766 -9.0E-4 -7.0E-4 0.0016 -0.492 -0.379 0.871 -0.175 -0.135 0.311 -0.164 -0.126 0.291 28 H 1 -0.2068 0.7187 -0.6638 0.7804 0.5304 0.3311 -0.5901 0.4495 0.6706 -0.0016 -0.0011 0.0027 -0.874 -0.562 1.437 -0.312 -0.201 0.513 -0.292 -0.188 0.479 29 H 1 -0.0194 0.9237 -0.3825 0.6739 0.2947 0.6775 0.7385 -0.2446 -0.6283 -0.0018 -7.0E-4 0.0025 -0.986 -0.375 1.36 -0.352 -0.134 0.485 -0.329 -0.125 0.454 30 H 1 0.807 0.5449 0.2278 -0.5892 0.7691 0.2475 -0.0403 -0.3339 0.9417 -0.0056 9.0E-4 0.0047 0.406 -0.067 -0.339 0.145 -0.024 -0.121 0.136 -0.022 -0.113 31 O 17 -0.3193 -0.2251 0.9205 0.7501 0.5336 0.3907 -0.5791 0.8152 -0.0015 -8.0E-4 -6.0E-4 0.0015 -0.114 -0.084 0.198 -0.041 -0.03 0.07 -0.038 -0.028 0.066 32 C 13 -0.211 -0.1963 0.9576 0.7775 0.56 0.2861 -0.5924 0.8049 0.0345 -9.0E-4 -7.0E-4 0.0016 -0.496 -0.347 0.843 -0.177 -0.124 0.301 -0.165 -0.116 0.281 33 H 1 -0.2952 -0.0098 0.9554 0.7223 0.6523 0.2299 -0.6254 0.7579 -0.1855 -0.0012 -7.0E-4 0.0018 -0.622 -0.347 0.969 -0.222 -0.124 0.346 -0.208 -0.116 0.323 34 H 1 -0.1092 -0.3712 0.9221 0.698 0.6318 0.337 0.7077 -0.6804 -0.1902 -0.0012 -6.0E-4 0.0018 -0.629 -0.347 0.976 -0.225 -0.124 0.348 -0.21 -0.116 0.326 35 H 1 -0.047 -0.1702 0.9843 0.9905 -0.1356 0.0238 0.1294 0.976 0.175 -0.0111 0.0026 0.0084 0.8 -0.192 -0.608 0.285 -0.068 -0.217 0.267 -0.064 -0.203 36 O 17 -0.5257 -0.0722 0.8476 0.8382 -0.2141 0.5016 0.1453 0.9741 0.1731 -6.0E-4 -6.0E-4 0.0011 -0.08 -0.074 0.154 -0.029 -0.026 0.055 -0.027 -0.025 0.051 37 C 13 -0.1754 -0.1658 0.9704 0.9486 -0.2921 0.1216 0.2633 0.9419 0.2086 -9.0E-4 -6.0E-4 0.0014 -0.47 -0.296 0.766 -0.168 -0.106 0.273 -0.157 -0.099 0.255 38 H 1 -0.2136 0.0592 0.9751 0.9201 -0.3231 0.2212 0.3282 0.9445 0.0145 -0.0012 -6.0E-4 0.0018 -0.632 -0.304 0.936 -0.226 -0.109 0.334 -0.211 -0.101 0.312 39 H 1 6.98034234e-01 4.64485976e-01 5.05538203e-02 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 6 6 6 6 6 7 1 1 1 1 1 6 6 6 6 1 1 5 6 1 1 6 1 6 8 8 6 1 1 1 8 6 1 1 1 8 6 1 1 1 -0.000021675 0.000031795 0.000003662 0.000004809 0.000014440 -0.000002095 -0.000025061 -0.000001916 0.000006882 0.000015495 -0.000013777 0.000002432 -0.000018766 -0.000037556 0.000015846 0.000049661 0.000011670 0.000018633 0.000000653 -0.000000137 -0.000000302 0.000003728 0.000006148 -0.000005075 -0.000001234 0.000000849 -0.000000958 0.000000114 -0.000000392 -0.000000326 -0.000000118 -0.000004587 -0.000002254 0.000054389 -0.000014546 -0.000013680 0.000045599 0.000034726 0.000007597 -0.000055492 0.000004248 -0.000009599 -0.000048805 -0.000014008 0.000009108 -0.000005364 -0.000004809 0.000018224 -0.000003031 -0.000000724 -0.000000460 0.000013624 0.000015367 -0.000041311 -0.000067464 -0.000204284 0.000018541 -0.000021136 0.000003376 0.000008479 0.000056792 -0.000003666 -0.000015487 0.001346823 -0.000104084 0.000031104 0.000013162 -0.000029325 0.000018515 0.012666289 0.003029067 0.000308307 0.001446339 0.002691118 -0.000214188 -0.015612113 -0.005304095 -0.000211148 0.000279971 -0.000164239 0.000055968 -0.000021459 0.000014018 -0.000028639 -0.000034600 0.000001002 -0.000010086 -0.000044255 0.000097452 -0.000029455 -0.000004438 -0.000034124 0.000015814 0.000006032 0.000013672 -0.000028258 0.000006337 -0.000007779 -0.000022296 0.000002540 0.000021832 0.000002709 -0.000021672 -0.000040121 0.000067213 -0.000026666 -0.000020453 0.000023340 0.000031634 0.000021939 0.000008370 -0.000002582 0.000000123 -0.000004408 -0.000005034 -0.000007291 0.000001641 -0.000003024 -0.000000928 -0.000002364 0.015612113 0.001943019 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7916 0.7922 0.7923 0.7918 0.7917 0.7917 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7918 0.7926 0.7924 0.7915 0.7918 0.7918 0.7918 0.7918 0.7926 0.7919 0.7920 0.7919 0.7919 0.7919 0.7917 0.7919 0.7919 0.7921 0.7921 0.7920 0.7920 0.7920 0.7921 0.7921 0.7921 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 0.7922 open 1 1 1 -962.456233031949 -962.456233441397 -0.000000409449 -962.456233463028 -0.000000021631 -962.456233465073 -0.000000002045 -962.456233465822 -0.000000000749 -962.456233465857 -0.000000000035 -962.456233465848 0.000000000009 -962.456233466 7 0.7922 9.527818269737e+02 -5.705164109764e+03 2.057845403753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145379882 LenY= 3145211341 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. 0.7922 (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 C C C C C N H H H H H C C C C H H B C H H C H C O O C H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 17 13 1 1 1 17 13 1 1 1 0.05771 -0.04774 0.07858 -0.04775 0.05767 -0.04198 -0.00646 -0.00486 0.00196 0.00197 -0.00484 -0.01885 -0.02023 0.00675 0.00870 -0.00102 -0.00115 0.03609 -0.00029 0.00008 0.00018 0.00120 -0.00007 -0.00048 0.00842 -0.00006 0.00072 0.00016 -0.00001 0.00004 -0.00352 -0.00065 0.00000 0.00008 0.00006 -0.00249 -0.00072 0.00000 0.00013 0.00009 64.87663 -53.67028 88.33835 -53.67513 64.83244 -13.56264 -28.85785 -21.74141 8.74762 8.78668 -21.65492 -21.19603 -22.73740 7.59364 9.77839 -4.55460 -5.12274 51.76285 -0.32071 0.37554 0.81542 1.34747 -0.32511 -0.54270 -5.10375 0.03763 0.80957 0.70920 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0.76410 0.76495 0.77162 0.78173 0.78237 0.78528 0.79123 0.79135 0.79774 0.80291 0.81262 0.82229 0.82578 0.83066 0.83177 0.84801 0.85446 0.85532 0.88404 0.89125 0.90818 0.91581 0.92322 0.93456 0.94656 0.95890 0.97382 0.99068 1.00053 1.01331 1.02509 1.04508 1.05090 1.06138 1.08356 1.08991 1.10193 1.11617 1.13648 1.14918 1.16175 1.17413 1.19026 1.19263 1.21018 1.22020 1.22681 1.23251 1.24222 1.26995 1.27552 1.30769 1.31666 1.32810 1.33165 1.33703 1.34354 1.34685 1.35710 1.36663 1.37187 1.39278 1.40063 1.42322 1.42995 1.43789 1.45375 1.45849 1.49234 1.50951 1.52419 1.53632 1.54629 1.55721 1.59057 1.60084 1.61380 1.62878 1.63075 1.66067 1.67825 1.68454 1.69453 1.70539 1.72337 1.73525 1.75278 1.75792 1.77205 1.79000 1.79126 1.79619 1.80116 1.81150 1.82028 1.82669 1.84110 1.84389 1.84481 1.85391 1.86052 1.86842 1.86868 1.87050 1.87789 1.88873 1.89964 1.90077 1.91918 1.92531 1.93069 1.94476 1.94975 1.95879 1.96331 1.96578 1.97699 1.99063 2.00011 2.00758 2.02348 2.02612 2.03015 2.03282 2.04473 2.04945 2.05769 2.07212 2.07868 2.08042 2.09473 2.11551 2.12032 2.13242 2.15524 2.15801 2.18967 2.20090 2.22879 2.23215 2.24086 2.26253 2.27806 2.28693 2.29158 2.30242 2.33335 2.35358 2.35555 2.38407 2.38940 2.39802 2.41670 2.42052 2.42414 2.42651 2.42936 2.43139 2.44700 2.46596 2.47384 2.49082 2.49771 2.50948 2.53143 2.53531 2.54457 2.55436 2.56811 2.59936 2.66277 2.70365 2.72715 2.73589 2.74597 2.76195 2.76467 2.77126 2.77482 2.80317 2.80938 2.81024 2.81852 2.82235 2.82737 2.83610 2.86741 2.89489 2.90654 2.91317 2.92777 2.93775 2.97716 2.98603 2.99427 3.00100 3.00975 3.01666 3.02726 3.05139 3.05577 3.08659 3.09769 3.14420 3.18164 3.18614 3.18724 3.19019 3.21975 3.25113 3.28329 3.31088 3.32167 3.36021 3.43771 3.52382 3.57651 3.60797 3.68982 3.73897 3.74141 3.77663 3.79546 2-A. 7.00385120e-01 3.32707258e-01 3.11826080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7802 0.8457 0.7926 2.1243 -118.3636 -109.6968 -122.1392 -8.9584 4.6939 7.5645 -1.6304 7.0364 -5.4060 -8.9584 4.6939 7.5645 25.1227 27.5714 14.7460 1.3006 9.5867 4.6137 -22.8718 -4.2517 2.8822 -8.2047 -3203.0444 -2461.1261 -1316.1066 -73.3326 86.4273 -24.9117 82.4089 -13.5811 55.4610 -994.5062 -738.6999 -676.2890 63.5618 18.0590 23.0620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -962.4562335 0.792173 0. 0.75126 5.1E-9 2.624E-6 4.6510823,3.0559906,-7.7070729,-6.2177237,-3.4497715,-3.8622962 C01 [X(C15H19B1N1O4)] -0.5031318 -0.6593339 0.102986 -0.000002893 0.000001181 -0.000002617 0.000002621 0.000001462 -0.000000364 -0.000000936 -0.000001777 -0.000001144 -0.000000670 0.000001186 -0.000000690 -0.000001732 -0.000001557 0.000000331 0.000003216 0.000000808 0.000000212 0.000000121 0.000000210 -0.000000866 0.000000660 0.000000593 0.000000358 0.000000411 0.000000231 -0.000001785 -0.000000163 0.000000131 -0.000001052 0.000000737 -0.000000011 -0.000001236 -0.000000197 0.000001922 -0.000004103 -0.000000934 -0.000001714 -0.000002029 -0.000002536 0.000002060 -0.000002881 -0.000001310 -0.000003586 0.000004005 0.000001777 -0.000000978 0.000002654 0.000000829 0.000001187 -0.000001211 0.000000394 0.000003443 0.000002031 0.000000245 -0.000000237 -0.000002011 -0.000000560 0.000000938 0.000000885 -0.000000912 0.000000198 -0.000001485 -0.000006343 0.000000572 0.000005039 -0.000000522 0.000000482 0.000000697 0.000008210 -0.000008733 -0.000003645 0.000007248 0.000007444 0.000000905 -0.000003437 -0.000001765 0.000001943 -0.000010971 0.000001385 -0.000000527 0.000000373 -0.000000584 0.000001387 0.000000304 -0.000000268 0.000001141 -0.000000466 -0.000000390 0.000000308 -0.000001601 0.000005079 0.000002601 0.000006465 -0.000006726 -0.000002131 -0.000000852 0.000000685 -0.000000067 -0.000000647 0.000000460 0.000001075 -0.000000227 -0.000000110 0.000003010 0.000003143 -0.000002278 0.000001098 -0.000001189 -0.000000659 0.000001562 -0.000000063 -0.000000220 -0.000002634 0.000000806 -0.000000718 0.000000543 0.000001600 0.000000655 0.000000692 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:-2.2836,.5449,-.7479;-3.6276,.4301,-.5064;-4.1954,-.8065,-.1475;-3.3293,-1.9131,-.0586;-1.9892,-1.7811,-.312;-1.4278,-.5523,-.6588;-5.2631,-.9052,.0486;-1.8018,1.4846,-1.0136;-4.2453,1.3254,-.5969;-3.708,-2.9004,.2111;-1.2867,-2.6119,-.2634;.794,.8958,-1.2164;1.0624,-1.5641,-1.0009;2.0726,.5142,-1.4509;2.2272,-.9648,-1.3474;2.9207,1.1671,-1.6628;3.1851,-1.4539,-1.5337;-.0249,-.4203,-.9061;-1.5259,1.2867,2.2363;-1.4111,.211,2.3892;-2.5354,1.7007,2.2802;-.4724,2.0649,1.9886;-.5723,3.1404,1.8284;.9298,1.5817,1.934;1.033,.2533,2.049;1.8827,2.3125,1.8153;2.3472,-.2784,2.0466;2.8929,.0408,2.9473;2.234,-1.368,2.0327;2.8947,.0536,1.1546;.8228,-2.8848,-.8088;1.9002,-3.7569,-1.0006;1.5379,-4.775,-.8104;2.2879,-3.6944,-2.0333;2.7292,-3.5304,-.3053;.2848,2.1493,-1.1759;1.192,3.2084,-1.3441;.6174,4.1405,-1.2739;1.9597,3.1912,-.5523;1.6823,3.1584,-2.3328; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 114 C1[X(C15H19BNO4)] 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 0 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:-2.2836,.5449,-.7479;-3.6276,.4301,-.5064;-4.1954,-.8065,-.1475;-3.3293,-1.9131,-.0586;-1.9892,-1.7811,-.312;-1.4278,-.5523,-.6588;-5.2631,-.9052,.0486;-1.8018,1.4846,-1.0136;-4.2453,1.3254,-.5969;-3.708,-2.9004,.2111;-1.2867,-2.6119,-.2634;.794,.8958,-1.2164;1.0624,-1.5641,-1.0009;2.0726,.5142,-1.4509;2.2272,-.9648,-1.3474;2.9207,1.1671,-1.6628;3.1851,-1.4539,-1.5337;-.0249,-.4203,-.9061;-1.5259,1.2867,2.2363;-1.4111,.211,2.3892;-2.5354,1.7007,2.2802;-.4724,2.0649,1.9886;-.5723,3.1404,1.8284;.9298,1.5817,1.934;1.033,.2533,2.049;1.8827,2.3125,1.8153;2.3472,-.2784,2.0466;2.8929,.0408,2.9473;2.234,-1.368,2.0327;2.8947,.0536,1.1546;.8228,-2.8848,-.8088;1.9002,-3.7569,-1.0006;1.5379,-4.775,-.8104;2.2879,-3.6944,-2.0333;2.7292,-3.5304,-.3053;.2848,2.1493,-1.1759;1.192,3.2084,-1.3441;.6174,4.1405,-1.2739;1.9597,3.1912,-.5523;1.6823,3.1584,-2.3328; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e5_COOMe_add1.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 19 19 19 22 22 24 24 25 27 27 27 30 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 36 15 18 31 15 16 17 20 21 22 23 24 25 26 27 28 29 30 35 32 33 34 35 37 38 39 40 1.3703 1.3943 1.089 1.4073 1.0914 1.4081 1.09 1.3702 1.0913 1.3948 1.0891 1.4307 1.3548 1.5808 1.3536 1.3549 1.581 1.356 1.4907 1.0911 1.0916 1.0926 1.0919 1.333 1.092 1.4842 1.3374 1.2067 1.4177 1.1004 1.0955 1.0981 3.8734 1.3993 1.0972 1.1049 1.1054 1.4047 1.0972 1.103 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 12 20 20 21 19 19 23 22 22 25 24 25 25 25 28 28 29 27 13 31 31 31 33 33 34 30 12 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 24 24 24 25 27 27 27 27 27 27 30 31 32 32 32 32 32 32 35 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 36 36 18 31 31 15 16 16 14 17 17 12 13 13 21 22 22 23 24 24 25 26 26 27 28 29 30 29 30 30 35 32 33 34 35 34 35 35 32 37 38 39 40 39 40 40 121.6547 123.3145 115.0295 120.9472 118.1457 120.9069 117.293 121.3754 121.3308 120.9438 120.8739 118.182 121.6351 123.3067 115.058 117.5235 121.2126 121.2628 106.7652 128.3921 124.7628 106.6541 128.2388 125.0724 111.423 126.7734 121.781 111.5587 126.864 121.5766 128.2267 128.1718 103.5459 117.7011 121.1776 121.1165 122.0073 124.3018 113.6763 113.1427 123.5445 123.3062 116.352 110.4601 106.0969 110.4999 110.4983 109.2646 109.9893 90.2944 116.8436 107.4787 111.2844 111.3158 109.2895 109.1946 108.2451 117.3028 116.8522 107.1372 110.596 111.0825 109.375 109.1579 109.4428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 18 18 36 36 14 14 36 36 14 18 18 18 31 31 15 15 31 31 15 18 12 12 16 16 20 20 21 21 19 19 23 23 22 26 24 24 24 25 28 29 27 13 13 13 31 33 34 12 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 24 24 25 25 25 27 27 27 30 31 31 31 32 32 32 36 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 14 14 14 14 18 18 18 18 36 36 15 15 15 15 18 18 18 18 31 31 15 15 15 15 22 22 22 22 24 24 24 24 25 25 27 27 27 30 30 30 35 32 32 32 35 35 35 37 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 12 13 15 16 15 16 6 13 6 13 37 37 14 17 14 17 6 12 6 12 32 32 13 17 13 17 23 24 23 24 25 26 25 26 27 27 28 29 30 35 35 35 32 33 34 35 30 30 30 38 39 40 0.475 -179.7234 -179.083 0.7187 -0.0398 -179.6672 179.5525 -0.0749 -0.4743 179.8442 179.7295 0.048 0.0534 -179.7501 179.7351 -0.0685 0.3807 -179.4366 -179.8106 0.3721 -0.3877 179.2395 179.4437 -0.9291 3.8607 -172.9736 -175.7527 7.413 0.6159 -177.6649 177.4517 -0.8291 -176.6983 0.7422 6.3204 -176.2392 -2.7784 173.533 2.3929 -177.9025 -179.6877 0.0169 175.5151 -1.9273 -2.4881 -179.9305 -0.67 176.8942 -2.0354 178.2421 176.3447 -3.3779 179.6652 -1.8104 0.4826 179.0069 5.2501 -173.8391 -176.1161 4.7946 -178.1377 0.9541 66.5111 -173.7087 -54.5163 -109.0843 129.1803 7.7228 94.6915 -179.802 -60.1746 60.6683 -22.9712 -141.4756 99.6384 -179.4348 -60.3079 61.4262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00146 0.00267 0.00487 0.00551 0.00631 0.00740 0.00918 0.01060 0.01210 0.01419 0.01510 0.01633 0.01709 0.01811 0.01892 0.01966 0.02196 0.02245 0.02353 0.02401 0.02558 0.02590 0.02701 0.02760 0.02793 0.03241 0.03478 0.04481 0.05984 0.06076 0.06669 0.07024 0.07219 0.07673 0.08541 0.08636 0.09140 0.09868 0.10079 0.10351 0.10629 0.10719 0.10916 0.11119 0.11429 0.11879 0.12688 0.12780 0.13178 0.13287 0.13458 0.14507 0.15174 0.15785 0.16405 0.16874 0.18116 0.18678 0.18784 0.19148 0.19297 0.19516 0.20513 0.21278 0.21464 0.22260 0.23249 0.24110 0.25683 0.26983 0.28921 0.29936 0.30377 0.32547 0.32939 0.33217 0.33772 0.33932 0.34150 0.34970 0.35058 0.35172 0.35562 0.36211 0.36591 0.36648 0.36702 0.36713 0.36744 0.36801 0.36945 0.37009 0.37619 0.38219 0.39299 0.39577 0.39858 0.40733 0.41513 0.41568 0.42094 0.45608 0.45816 0.46640 0.48949 0.50037 0.54832 0.55074 0.57342 0.65777 0.82129 0.92365 3.48532 Angle between quadratic step and forces= 81.58 degrees. 1 2 0.00029344 0.00000004 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 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 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 2.58954 2.63493 2.05783 2.65941 2.06244 2.66084 2.05980 2.58927 2.06228 2.63577 2.05819 2.70354 2.56015 2.98726 2.55793 2.56039 2.98769 2.56241 2.81702 2.06180 2.06282 2.06469 2.06339 2.51893 2.06358 2.80465 2.52732 2.28033 2.67914 2.07950 2.07018 2.07509 7.31974 2.64437 2.07347 2.08796 2.08896 2.65441 2.07340 2.08433 2.08750 2.12327 2.15224 2.00764 2.11093 2.06203 2.11022 2.04715 2.11840 2.11762 2.11087 2.10965 2.06266 2.12293 2.15211 2.00814 2.05117 2.11556 2.11644 1.86340 2.24087 2.17752 1.86146 2.23819 2.18293 1.94470 2.21261 2.12548 1.94707 2.21419 2.12191 2.23798 2.23702 1.80722 2.05427 2.11495 2.11388 2.12943 2.16948 1.98403 1.97471 2.15626 2.15210 2.03072 1.92789 1.85174 1.92859 1.92856 1.90703 1.91968 1.57593 2.03931 1.87586 1.94228 1.94283 1.90746 1.90581 1.88923 2.04732 2.03946 1.86990 1.93026 1.93876 1.90895 1.90516 1.91014 0.00829 -3.13677 -3.12559 0.01254 -0.00069 -3.13578 3.13378 -0.00131 -0.00828 3.13887 3.13687 0.00084 0.00093 -3.13723 3.13697 -0.00120 0.00664 -3.13176 -3.13829 0.00649 -0.00677 3.12832 3.13188 -0.01622 0.06738 -3.01896 -3.06746 0.12938 0.01075 -3.10084 3.09712 -0.01447 -3.08397 0.01295 0.11031 -3.07595 -0.04849 3.02872 0.04176 -3.10498 -3.13614 0.00029 3.06332 -0.03364 -0.04343 -3.14038 -0.01169 3.08739 -0.03552 3.11091 3.07780 -0.05896 3.13575 -0.03160 0.00842 3.12426 0.09163 -3.03407 -3.07381 0.08368 -3.10909 0.01665 1.16084 -3.03179 -0.95149 -1.90388 2.25462 0.13479 1.65268 -3.13814 -1.05025 1.05886 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0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 0.00012 -0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00004 -0.00007 -0.00014 0.00001 0.00002 0.00004 0.00006 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 -0.00011 -0.00013 0.00001 0.00009 -0.00000 0.00007 -0.00023 -0.00022 -0.00016 -0.00015 0.00003 0.00001 0.00008 0.00007 0.00007 -0.00034 -0.00035 -0.00033 -0.00004 0.00013 0.00012 0.00013 0.00008 0.00009 0.00007 -0.00019 -0.00016 -0.00016 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00069 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00001 0.00009 -0.00000 0.00007 -0.00023 -0.00022 -0.00016 -0.00015 0.00003 0.00001 0.00008 0.00007 0.00007 -0.00034 -0.00035 -0.00033 -0.00004 0.00013 0.00012 0.00013 0.00008 0.00009 0.00007 -0.00019 -0.00016 -0.00016 2.58954 2.63493 2.05783 2.65942 2.06244 2.66084 2.05980 2.58927 2.06228 2.63578 2.05819 2.70353 2.56015 2.98725 2.55792 2.56039 2.98771 2.56241 2.81703 2.06180 2.06282 2.06469 2.06339 2.51892 2.06358 2.80467 2.52730 2.28032 2.67911 2.07950 2.07018 2.07509 7.31905 2.64439 2.07347 2.08796 2.08897 2.65441 2.07340 2.08434 2.08750 2.12327 2.15224 2.00764 2.11093 2.06203 2.11022 2.04715 2.11840 2.11762 2.11087 2.10965 2.06266 2.12293 2.15211 2.00813 2.05117 2.11556 2.11643 1.86340 2.24087 2.17751 1.86146 2.23819 2.18294 1.94470 2.21263 2.12546 1.94707 2.21421 2.12189 2.23798 2.23702 1.80722 2.05427 2.11495 2.11388 2.12943 2.16948 1.98402 1.97470 2.15626 2.15211 2.03075 1.92790 1.85175 1.92859 1.92854 1.90703 1.91967 1.57602 2.03931 1.87584 1.94227 1.94282 1.90747 1.90581 1.88925 2.04719 2.03946 1.86990 1.93026 1.93877 1.90898 1.90514 1.91013 0.00829 -3.13676 -3.12556 0.01258 -0.00068 -3.13579 3.13376 -0.00134 -0.00828 3.13886 3.13686 0.00082 0.00093 -3.13722 3.13698 -0.00118 0.00665 -3.13174 -3.13829 0.00651 -0.00678 3.12832 3.13186 -0.01623 0.06739 -3.01896 -3.06747 0.12936 0.01077 -3.10072 3.09708 -0.01442 -3.08400 0.01293 0.11034 -3.07591 -0.04856 3.02858 0.04177 -3.10496 -3.13610 0.00036 3.06334 -0.03363 -0.04344 -3.14041 -0.01170 3.08742 -0.03554 3.11087 3.07769 -0.05908 3.13576 -0.03151 0.00842 3.12433 0.09140 -3.03428 -3.07397 0.08353 -3.10906 0.01667 1.16091 -3.03172 -0.95142 -1.90422 2.25427 0.13446 1.65264 -3.13801 -1.05012 1.05899 -0.40085 -2.46912 1.73909 -3.13191 -1.05273 1.07193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001294 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.132685e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 19 19 19 22 22 24 24 25 27 27 27 30 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 36 15 18 31 15 16 17 20 21 22 23 24 25 26 27 28 29 30 35 32 33 34 35 37 38 39 40 1.3703 1.3943 1.089 1.4073 1.0914 1.4081 1.09 1.3702 1.0913 1.3948 1.0891 1.4307 1.3548 1.5808 1.3536 1.3549 1.581 1.356 1.4907 1.0911 1.0916 1.0926 1.0919 1.333 1.092 1.4842 1.3374 1.2067 1.4177 1.1004 1.0955 1.0981 3.8734 1.3993 1.0972 1.1049 1.1054 1.4047 1.0972 1.103 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 12 20 20 21 19 19 23 22 22 25 24 25 25 25 28 28 29 27 13 31 31 31 33 33 34 30 12 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 22 22 22 24 24 24 25 27 27 27 27 27 27 30 31 32 32 32 32 32 32 35 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 36 36 18 31 31 15 16 16 14 17 17 12 13 13 21 22 22 23 24 24 25 26 26 27 28 29 30 29 30 30 35 32 33 34 35 34 35 35 32 37 38 39 40 39 40 40 121.6547 123.3145 115.0295 120.9472 118.1457 120.9069 117.293 121.3754 121.3308 120.9438 120.8739 118.182 121.6351 123.3067 115.058 117.5235 121.2126 121.2628 106.7652 128.3921 124.7628 106.6541 128.2388 125.0724 111.423 126.7734 121.781 111.5587 126.864 121.5766 128.2267 128.1718 103.5459 117.7011 121.1776 121.1165 122.0073 124.3018 113.6763 113.1427 123.5445 123.3062 116.352 110.4601 106.0969 110.4999 110.4983 109.2646 109.9893 90.2944 116.8436 107.4787 111.2844 111.3158 109.2895 109.1946 108.2451 117.3028 116.8522 107.1372 110.596 111.0825 109.375 109.1579 109.4428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 18 18 36 36 14 14 36 36 14 18 18 18 31 31 15 15 31 31 15 18 12 12 16 16 20 20 21 21 19 19 23 23 22 26 24 24 24 25 28 29 27 13 13 13 31 33 34 12 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 24 24 25 25 25 27 27 27 30 31 31 31 32 32 32 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 14 14 14 14 18 18 18 18 36 36 15 15 15 15 18 18 18 18 31 31 15 15 15 15 22 22 22 22 24 24 24 24 25 25 27 27 27 30 30 30 35 32 32 32 35 35 35 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 12 13 15 16 15 16 6 13 6 13 37 37 14 17 14 17 6 12 6 12 32 32 13 17 13 17 23 24 23 24 25 26 25 26 27 27 28 29 30 35 35 35 32 33 34 35 30 30 30 38 39 0.475 -179.7234 -179.083 0.7187 -0.0398 -179.6672 179.5525 -0.0749 -0.4743 179.8442 179.7295 0.048 0.0534 -179.7501 179.7351 -0.0685 0.3807 -179.4366 -179.8106 0.3721 -0.3877 179.2395 179.4437 -0.9291 3.8607 -172.9736 -175.7527 7.413 0.6159 -177.6649 177.4517 -0.8291 -176.6983 0.7422 6.3204 -176.2392 -2.7784 173.533 2.3929 -177.9025 -179.6877 0.0169 175.5151 -1.9273 -2.4881 -179.9305 -0.67 176.8942 -2.0354 178.2421 176.3447 -3.3779 179.6652 -1.8104 0.4826 179.0069 5.2501 -173.8391 -176.1161 4.7946 -178.1377 0.9541 66.5111 -173.7087 -54.5163 -109.0843 129.1803 7.7228 94.6915 -179.802 -60.1746 60.6683 -22.9712 -141.4756 99.6384 -179.4348 -60.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 410 A 389 A 389 658 410 77 76 1732.1146693939 40 40 40 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 -0.0340238222 0.000000 1.370328 0.000000 2.416962 1.407301 0.000000 2.758706 2.404241 1.408057 0.000000 2.384761 2.758940 2.417460 1.370185 0.000000 1.394343 2.414013 2.825866 2.414052 1.394792 0.000000 3.407978 2.183090 1.089999 2.183307 3.408112 3.915864 0.000000 1.088959 2.168593 3.424733 3.845774 3.345522 2.101150 4.338198 0.000000 2.116580 1.091397 2.179330 3.408330 3.849832 3.386355 2.535398 2.483828 0.000000 3.849540 3.407926 2.179593 1.091310 2.116777 3.386701 2.534847 4.935824 4.335791 0.000000 3.345817 3.846218 3.425453 2.168544 1.089145 2.102021 4.338426 4.196460 4.936306 2.484199 0.000000 3.132832 4.502440 5.379106 5.121727 3.966120 2.710062 6.444550 2.669528 5.095377 6.059476 4.188266 0.000000 3.963341 5.120358 5.380244 4.505214 3.135965 2.709645 6.445730 4.183161 6.056721 5.100185 2.675861 2.483805 0.000000 4.412748 5.778599 6.536939 6.083687 4.802533 3.744081 7.620754 4.018019 6.426763 6.916497 4.740041 1.354774 2.354207 0.000000 4.794390 6.077159 6.535615 5.782252 4.417726 3.742113 7.619446 4.726965 6.906576 6.434420 4.029281 2.352213 1.354902 1.490703 0.000000 5.320644 6.690358 7.538585 7.150082 5.884223 4.782685 8.613794 4.777492 7.246524 7.999768 5.825951 2.189884 3.369090 1.091057 2.264025 0.000000 5.875397 7.142737 7.537443 6.695113 5.326689 4.780988 8.612597 5.811654 7.988298 7.256187 4.790808 3.367337 2.191324 2.262288 1.091595 2.637503 0.000000 2.461390 3.723233 4.256482 3.723672 2.462388 1.430651 5.346479 2.607231 4.577582 4.578705 2.609322 1.580788 1.581019 2.360042 2.358647 3.430604 3.430268 0.000000 3.166888 3.559868 4.146032 4.330936 4.014927 3.431139 4.853479 3.267552 3.927202 5.137558 4.637294 4.178036 5.030454 5.209745 5.656677 5.915183 6.627029 3.878253 0.000000 3.273195 3.653116 3.901573 3.765999 3.405733 3.142120 4.643479 3.654292 4.265110 4.438537 3.875578 4.281546 4.556463 5.193667 5.346165 6.008064 6.267833 3.630206 1.092588 0.000000 3.250843 3.251462 3.864593 4.377155 4.374978 3.865214 4.383017 3.381369 3.367796 5.179400 5.160163 4.894767 5.862410 6.046654 6.553324 6.752780 7.564447 4.577410 1.091896 1.869528 0.000000 3.616483 4.341947 5.164124 5.308200 4.731291 3.843314 5.961140 3.334266 4.633139 6.187297 5.254220 3.639088 4.945913 4.551051 5.253211 5.064781 6.177877 3.841258 1.332958 2.116231 2.115020 0.000000 4.037640 4.704475 5.710484 6.058073 5.550741 4.533680 6.445051 3.511479 4.761036 6.995753 6.162426 4.021952 5.727936 4.964482 5.897108 5.318166 6.821244 4.522752 2.124205 3.098361 2.476046 1.092001 0.000000 4.312011 5.296388 6.025288 5.858700 4.987396 4.103052 6.934800 4.019889 5.766498 6.675902 5.227622 3.227050 4.304301 3.728640 4.351527 4.131833 5.130904 3.603504 2.491839 2.750653 3.484470 1.484154 2.167216 0.000000 4.348273 5.318122 5.769199 5.307042 4.341324 3.746584 6.706999 4.351097 6.000834 5.983382 4.351722 3.336621 3.550456 3.660389 3.800803 4.263371 4.514689 3.210204 2.766024 2.467949 3.857613 2.356179 3.310710 1.337400 0.000000 5.201239 6.268778 7.108067 6.966543 6.022919 5.028745 8.033524 4.718498 6.659243 7.810557 6.214209 3.519091 4.861274 3.733387 4.567606 3.806139 5.205602 4.302696 3.584486 3.949045 4.484405 2.374470 2.590836 1.206698 2.239892 0.000000 5.470996 6.535939 6.920889 6.271106 5.160040 4.652456 7.893110 5.448673 7.281564 6.849068 4.897592 3.799819 3.548366 3.596708 3.464881 4.022246 3.860402 3.790186 4.181718 3.805451 5.273592 3.666701 4.501036 2.341346 1.417738 2.642405 0.000000 6.380078 7.389000 7.780763 7.181181 6.146396 5.659056 8.707347 6.309875 8.072525 7.727237 5.900381 4.740575 4.638375 4.499009 4.460881 4.745787 4.732745 4.855401 4.645906 4.343393 5.715489 4.042491 4.781972 2.693565 2.076440 2.731804 1.100423 0.000000 5.639122 6.636172 6.812174 5.968329 4.848104 4.617202 7.768969 5.805627 7.493326 6.401114 4.383430 4.213624 3.257837 3.962799 3.404076 4.533736 3.692021 3.825844 4.607156 3.988330 5.676683 4.371625 5.314358 3.226682 2.017755 3.703608 1.095494 1.804252 0.000000 5.538608 6.741045 7.259827 6.639129 5.419411 4.726518 8.288070 5.367189 7.460884 7.294685 5.157473 3.277780 3.258836 2.770629 2.782601 3.029564 3.095728 3.604863 4.715191 4.482074 5.784969 4.009836 4.690706 2.608385 2.075136 2.561980 1.098091 1.792788 1.796762 0.000000 4.627798 5.557547 5.471626 4.329731 3.061415 3.244745 6.456878 5.101229 6.592088 4.644181 2.195832 3.802582 1.355970 3.678007 2.438986 4.642067 2.855475 2.608063 5.673607 4.980017 6.468774 5.831127 6.723392 5.242520 4.249581 5.917907 4.155770 5.191604 3.516557 4.096540 0.000000 6.006161 6.952133 6.825579 5.624412 4.416476 4.632722 7.781047 6.417088 7.984933 5.801138 3.465587 4.787244 2.347429 4.298284 2.832492 5.072137 2.690616 3.853339 6.903117 6.180498 7.760299 6.961148 7.854249 6.168823 5.112148 6.690884 4.645994 5.567216 3.875445 4.489275 1.399338 0.000000 6.550567 7.339535 7.004229 5.696067 4.653226 5.162377 7.871864 7.097787 8.408662 5.663659 3.599493 5.733770 3.251557 5.354654 3.909096 6.160208 3.777109 4.627697 7.444035 6.617695 8.250926 7.658997 8.606425 6.950547 5.806528 7.566188 5.388636 6.256913 4.491769 5.386802 2.020987 1.097234 0.000000 6.365763 7.371328 7.343646 6.214901 4.991704 5.056544 8.314480 6.677418 8.363222 6.451234 4.133010 4.895753 2.665683 4.254160 2.815045 4.916522 2.464644 4.164087 7.588498 6.963631 8.424737 7.547455 8.355098 6.739511 5.815891 7.145573 5.321486 6.254920 4.684788 4.957606 2.073991 1.104901 1.796023 0.000000 6.475550 7.492369 7.442755 6.275487 5.032260 5.125929 8.419804 6.795787 8.503352 6.488540 4.119770 4.915899 2.669911 4.254694 2.814290 4.893514 2.455355 4.197511 6.911592 6.196764 7.859034 6.842487 7.742887 5.863979 4.768305 6.273252 4.031506 4.833199 3.222972 3.873439 2.074784 1.105431 1.795400 1.790971 0.000000 3.058432 4.325593 5.465031 5.550950 4.622276 3.240203 6.450444 2.195924 4.640640 6.585277 5.096214 1.353601 3.797930 2.438320 3.674223 2.854741 4.639263 2.602157 3.958008 4.398061 4.483203 3.254981 3.277638 3.226381 3.815084 3.395244 4.531247 5.315003 5.144469 4.078603 5.076028 6.125634 7.046265 6.236649 6.244350 0.000000 4.419238 5.625777 6.824635 6.951587 6.006716 4.634209 7.780075 3.470389 5.802416 7.984150 6.417796 2.350090 4.786540 2.836453 4.299699 2.693798 5.073986 3.852254 4.888712 5.449610 5.413146 3.896842 3.630744 3.668878 4.502391 3.355889 4.998979 5.598526 5.782016 4.369872 6.127790 7.009650 8.008715 7.023115 6.989533 1.404654 0.000000 4.649835 5.690020 6.993218 7.328008 6.541038 5.155918 7.860574 3.601955 5.659422 8.395787 7.088155 3.250018 5.728383 3.911348 5.353582 3.781114 6.160959 4.620410 5.005961 5.742320 5.340827 4.017492 3.469861 4.115236 5.130773 3.806026 5.791795 6.309054 6.624938 5.271287 7.043643 8.005565 8.974871 8.046864 8.014999 2.021173 1.097194 0.000000 5.004645 6.232432 7.350531 7.366864 6.354153 5.049757 8.325231 4.156183 6.479527 8.355427 6.655709 2.658706 4.859914 2.826022 4.239866 2.500706 4.903240 4.135967 4.853115 5.375497 5.518135 3.693246 3.475766 3.135672 4.032001 2.526612 4.352363 4.800367 5.248183 3.692234 6.186754 6.962826 7.981564 7.050694 6.770027 2.068730 1.102982 1.795372 0.000000 5.007076 6.242952 7.419125 7.483853 6.477821 5.122905 8.391791 4.084216 6.442775 8.499177 6.811299 2.674825 4.945669 2.814541 4.274182 2.438732 4.916294 4.213870 5.888302 6.368119 6.418164 4.951070 4.732726 4.610519 5.297290 4.238200 5.606499 6.250130 6.312618 4.824031 6.291362 7.045827 8.079438 6.885979 7.067276 2.075962 1.104656 1.794325 1.802213 0.000000 C15H19BNO4(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 0 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:1.9658,-1.109,-.9294;3.2127,-1.6242,-.6894;4.162,-.9031,.0586;3.7795,.365,.5362;2.531,.8677,.2791;1.5891,.1469,-.4549;5.1549,-1.3072,.2558;1.1974,-1.639,-1.4902;3.4482,-2.611,-1.0917;4.471,.9759,1.119;2.1981,1.8464,.6218;-.9333,-.0319,-1.4295;-.2668,2.1198,-.383;-1.9318,.8814,-1.495;-1.5216,2.1808,-.8904;-2.9329,.7267,-1.9003;-2.191,3.043,-.8801;.2823,.6726,-.7051;.6319,-2.3986,1.6371;.9187,-1.4774,2.1499;1.3941,-3.1714,1.5176;-.601,-2.5675,1.1595;-.9006,-3.4802,.6403;-1.6956,-1.5751,1.3001;-1.2972,-.4293,1.8633;-2.8336,-1.7846,.958;-2.2988,.553,2.0679;-3.0284,.2084,2.8161;-1.7778,1.4484,2.424;-2.8208,.7717,1.1269;.4337,3.0975,.2432;-.1983,4.3383,.3812;.4994,5.0076,.9;-.4543,4.7698,-.6032;-1.1277,4.2522,.9736;-.9494,-1.3252,-1.8288;-2.1649,-1.8192,-2.3304;-2.0021,-2.8719,-2.5934;-2.9566,-1.7513,-1.5654;-2.4772,-1.2642,-3.233; 0.3455324 0.3036392 0.2281895 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= 408 408 408 408 408 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -962.456233465858 -962.456233466 1 0.7922 9.527818251277e+02 -5.705164114714e+03 2.057845410549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145379882 LenY= 3145211341 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. 0.7922 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12075 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 3.44D+02 1.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 4.95D+01 1.75D+00. 120 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 2.11D+00 3.08D-01. 120 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 4.41D-02 4.69D-02. 120 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 4.32D-04 2.07D-03. 120 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 3.91D-06 2.78D-04. 120 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 3.21D-08 1.18D-05. 77 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 2.69D-10 9.86D-07. 12 vectors produced by pass 8 Test12= 4.78D-14 1.00D-09 XBig12= 2.24D-12 9.57D-08. 3 vectors produced by pass 9 Test12= 4.78D-14 1.00D-09 XBig12= 2.20D-14 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 932 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.33 Bohr**3. 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Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H19BNO4)] 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 0 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:-2.2836,.5449,-.7479;-3.6276,.4301,-.5064;-4.1954,-.8065,-.1475;-3.3293,-1.9131,-.0586;-1.9892,-1.7811,-.312;-1.4278,-.5523,-.6588;-5.2631,-.9052,.0486;-1.8018,1.4846,-1.0136;-4.2453,1.3254,-.5969;-3.708,-2.9004,.2111;-1.2867,-2.6119,-.2634;.794,.8958,-1.2164;1.0624,-1.5641,-1.0009;2.0726,.5142,-1.4509;2.2272,-.9648,-1.3474;2.9207,1.1671,-1.6628;3.1851,-1.4539,-1.5337;-.0249,-.4203,-.9061;-1.5259,1.2867,2.2363;-1.4111,.211,2.3892;-2.5354,1.7007,2.2802;-.4724,2.0649,1.9886;-.5723,3.1404,1.8284;.9298,1.5817,1.934;1.033,.2533,2.049;1.8827,2.3125,1.8153;2.3472,-.2784,2.0466;2.8929,.0408,2.9473;2.234,-1.368,2.0327;2.8947,.0536,1.1546;.8228,-2.8848,-.8088;1.9002,-3.7569,-1.0006;1.5379,-4.775,-.8104;2.2879,-3.6944,-2.0333;2.7292,-3.5304,-.3053;.2848,2.1493,-1.1759;1.192,3.2084,-1.3441;.6174,4.1405,-1.2739;1.9597,3.1912,-.5523;1.6823,3.1584,-2.3328; chk=e5_COOMe_add1.chk Mem=24000MB NProc=16 #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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 12 1 1 12 1 12 16 16 12 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 0 1 1 0 1 0 0 0 0 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e5_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1041 A 917 A 917 1394 1041 77 76 1732.1146693939 40 40 40 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 -0.0340238222 0.000000 1.370328 0.000000 2.416962 1.407301 0.000000 2.758706 2.404241 1.408057 0.000000 2.384761 2.758940 2.417460 1.370185 0.000000 1.394343 2.414013 2.825866 2.414052 1.394792 0.000000 3.407978 2.183090 1.089999 2.183307 3.408112 3.915864 0.000000 1.088959 2.168593 3.424733 3.845774 3.345522 2.101150 4.338198 0.000000 2.116580 1.091397 2.179330 3.408330 3.849832 3.386355 2.535398 2.483828 0.000000 3.849540 3.407926 2.179593 1.091310 2.116777 3.386701 2.534847 4.935824 4.335791 0.000000 3.345817 3.846218 3.425453 2.168544 1.089145 2.102021 4.338426 4.196460 4.936306 2.484199 0.000000 3.132832 4.502440 5.379106 5.121727 3.966120 2.710062 6.444550 2.669528 5.095377 6.059476 4.188266 0.000000 3.963341 5.120358 5.380244 4.505214 3.135965 2.709645 6.445730 4.183161 6.056721 5.100185 2.675861 2.483805 0.000000 4.412748 5.778599 6.536939 6.083687 4.802533 3.744081 7.620754 4.018019 6.426763 6.916497 4.740041 1.354774 2.354207 0.000000 4.794390 6.077159 6.535615 5.782252 4.417726 3.742113 7.619446 4.726965 6.906576 6.434420 4.029281 2.352213 1.354902 1.490703 0.000000 5.320644 6.690358 7.538585 7.150082 5.884223 4.782685 8.613794 4.777492 7.246524 7.999768 5.825951 2.189884 3.369090 1.091057 2.264025 0.000000 5.875397 7.142737 7.537443 6.695113 5.326689 4.780988 8.612597 5.811654 7.988298 7.256187 4.790808 3.367337 2.191324 2.262288 1.091595 2.637503 0.000000 2.461390 3.723233 4.256482 3.723672 2.462388 1.430651 5.346479 2.607231 4.577582 4.578705 2.609322 1.580788 1.581019 2.360042 2.358647 3.430604 3.430268 0.000000 3.166888 3.559868 4.146032 4.330936 4.014927 3.431139 4.853479 3.267552 3.927202 5.137558 4.637294 4.178036 5.030454 5.209745 5.656677 5.915183 6.627029 3.878253 0.000000 3.273195 3.653116 3.901573 3.765999 3.405733 3.142120 4.643479 3.654292 4.265110 4.438537 3.875578 4.281546 4.556463 5.193667 5.346165 6.008064 6.267833 3.630206 1.092588 0.000000 3.250843 3.251462 3.864593 4.377155 4.374978 3.865214 4.383017 3.381369 3.367796 5.179400 5.160163 4.894767 5.862410 6.046654 6.553324 6.752780 7.564447 4.577410 1.091896 1.869528 0.000000 3.616483 4.341947 5.164124 5.308200 4.731291 3.843314 5.961140 3.334266 4.633139 6.187297 5.254220 3.639088 4.945913 4.551051 5.253211 5.064781 6.177877 3.841258 1.332958 2.116231 2.115020 0.000000 4.037640 4.704475 5.710484 6.058073 5.550741 4.533680 6.445051 3.511479 4.761036 6.995753 6.162426 4.021952 5.727936 4.964482 5.897108 5.318166 6.821244 4.522752 2.124205 3.098361 2.476046 1.092001 0.000000 4.312011 5.296388 6.025288 5.858700 4.987396 4.103052 6.934800 4.019889 5.766498 6.675902 5.227622 3.227050 4.304301 3.728640 4.351527 4.131833 5.130904 3.603504 2.491839 2.750653 3.484470 1.484154 2.167216 0.000000 4.348273 5.318122 5.769199 5.307042 4.341324 3.746584 6.706999 4.351097 6.000834 5.983382 4.351722 3.336621 3.550456 3.660389 3.800803 4.263371 4.514689 3.210204 2.766024 2.467949 3.857613 2.356179 3.310710 1.337400 0.000000 5.201239 6.268778 7.108067 6.966543 6.022919 5.028745 8.033524 4.718498 6.659243 7.810557 6.214209 3.519091 4.861274 3.733387 4.567606 3.806139 5.205602 4.302696 3.584486 3.949045 4.484405 2.374470 2.590836 1.206698 2.239892 0.000000 5.470996 6.535939 6.920889 6.271106 5.160040 4.652456 7.893110 5.448673 7.281564 6.849068 4.897592 3.799819 3.548366 3.596708 3.464881 4.022246 3.860402 3.790186 4.181718 3.805451 5.273592 3.666701 4.501036 2.341346 1.417738 2.642405 0.000000 6.380078 7.389000 7.780763 7.181181 6.146396 5.659056 8.707347 6.309875 8.072525 7.727237 5.900381 4.740575 4.638375 4.499009 4.460881 4.745787 4.732745 4.855401 4.645906 4.343393 5.715489 4.042491 4.781972 2.693565 2.076440 2.731804 1.100423 0.000000 5.639122 6.636172 6.812174 5.968329 4.848104 4.617202 7.768969 5.805627 7.493326 6.401114 4.383430 4.213624 3.257837 3.962799 3.404076 4.533736 3.692021 3.825844 4.607156 3.988330 5.676683 4.371625 5.314358 3.226682 2.017755 3.703608 1.095494 1.804252 0.000000 5.538608 6.741045 7.259827 6.639129 5.419411 4.726518 8.288070 5.367189 7.460884 7.294685 5.157473 3.277780 3.258836 2.770629 2.782601 3.029564 3.095728 3.604863 4.715191 4.482074 5.784969 4.009836 4.690706 2.608385 2.075136 2.561980 1.098091 1.792788 1.796762 0.000000 4.627798 5.557547 5.471626 4.329731 3.061415 3.244745 6.456878 5.101229 6.592088 4.644181 2.195832 3.802582 1.355970 3.678007 2.438986 4.642067 2.855475 2.608063 5.673607 4.980017 6.468774 5.831127 6.723392 5.242520 4.249581 5.917907 4.155770 5.191604 3.516557 4.096540 0.000000 6.006161 6.952133 6.825579 5.624412 4.416476 4.632722 7.781047 6.417088 7.984933 5.801138 3.465587 4.787244 2.347429 4.298284 2.832492 5.072137 2.690616 3.853339 6.903117 6.180498 7.760299 6.961148 7.854249 6.168823 5.112148 6.690884 4.645994 5.567216 3.875445 4.489275 1.399338 0.000000 6.550567 7.339535 7.004229 5.696067 4.653226 5.162377 7.871864 7.097787 8.408662 5.663659 3.599493 5.733770 3.251557 5.354654 3.909096 6.160208 3.777109 4.627697 7.444035 6.617695 8.250926 7.658997 8.606425 6.950547 5.806528 7.566188 5.388636 6.256913 4.491769 5.386802 2.020987 1.097234 0.000000 6.365763 7.371328 7.343646 6.214901 4.991704 5.056544 8.314480 6.677418 8.363222 6.451234 4.133010 4.895753 2.665683 4.254160 2.815045 4.916522 2.464644 4.164087 7.588498 6.963631 8.424737 7.547455 8.355098 6.739511 5.815891 7.145573 5.321486 6.254920 4.684788 4.957606 2.073991 1.104901 1.796023 0.000000 6.475550 7.492369 7.442755 6.275487 5.032260 5.125929 8.419804 6.795787 8.503352 6.488540 4.119770 4.915899 2.669911 4.254694 2.814290 4.893514 2.455355 4.197511 6.911592 6.196764 7.859034 6.842487 7.742887 5.863979 4.768305 6.273252 4.031506 4.833199 3.222972 3.873439 2.074784 1.105431 1.795400 1.790971 0.000000 3.058432 4.325593 5.465031 5.550950 4.622276 3.240203 6.450444 2.195924 4.640640 6.585277 5.096214 1.353601 3.797930 2.438320 3.674223 2.854741 4.639263 2.602157 3.958008 4.398061 4.483203 3.254981 3.277638 3.226381 3.815084 3.395244 4.531247 5.315003 5.144469 4.078603 5.076028 6.125634 7.046265 6.236649 6.244350 0.000000 4.419238 5.625777 6.824635 6.951587 6.006716 4.634209 7.780075 3.470389 5.802416 7.984150 6.417796 2.350090 4.786540 2.836453 4.299699 2.693798 5.073986 3.852254 4.888712 5.449610 5.413146 3.896842 3.630744 3.668878 4.502391 3.355889 4.998979 5.598526 5.782016 4.369872 6.127790 7.009650 8.008715 7.023115 6.989533 1.404654 0.000000 4.649835 5.690020 6.993218 7.328008 6.541038 5.155918 7.860574 3.601955 5.659422 8.395787 7.088155 3.250018 5.728383 3.911348 5.353582 3.781114 6.160959 4.620410 5.005961 5.742320 5.340827 4.017492 3.469861 4.115236 5.130773 3.806026 5.791795 6.309054 6.624938 5.271287 7.043643 8.005565 8.974871 8.046864 8.014999 2.021173 1.097194 0.000000 5.004645 6.232432 7.350531 7.366864 6.354153 5.049757 8.325231 4.156183 6.479527 8.355427 6.655709 2.658706 4.859914 2.826022 4.239866 2.500706 4.903240 4.135967 4.853115 5.375497 5.518135 3.693246 3.475766 3.135672 4.032001 2.526612 4.352363 4.800367 5.248183 3.692234 6.186754 6.962826 7.981564 7.050694 6.770027 2.068730 1.102982 1.795372 0.000000 5.007076 6.242952 7.419125 7.483853 6.477821 5.122905 8.391791 4.084216 6.442775 8.499177 6.811299 2.674825 4.945669 2.814541 4.274182 2.438732 4.916294 4.213870 5.888302 6.368119 6.418164 4.951070 4.732726 4.610519 5.297290 4.238200 5.606499 6.250130 6.312618 4.824031 6.291362 7.045827 8.079438 6.885979 7.067276 2.075962 1.104656 1.794325 1.802213 0.000000 C15H19BNO4(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 0 268.97579999999994 AuxInfo=1/0/N:32,37,3,2,4,15,14,1,5,13,12,18,6,31,36;19,27,22,24,26,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;1.3,3.3,4.3,5.1/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHBC3HHC3HC3OO1CHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;;s19;s19;s19;s22;s22;s24;s24;s25;s27;s27;s27;s13;s31;s32;s32;s32;s12;s36;s37;s37;s37;/rC:1.9658,-1.109,-.9294;3.2127,-1.6242,-.6894;4.162,-.9031,.0586;3.7795,.365,.5362;2.531,.8677,.2791;1.5891,.1469,-.4549;5.1549,-1.3072,.2558;1.1974,-1.639,-1.4902;3.4482,-2.611,-1.0917;4.471,.9759,1.119;2.1981,1.8464,.6218;-.9333,-.0319,-1.4295;-.2668,2.1198,-.383;-1.9318,.8814,-1.495;-1.5216,2.1808,-.8904;-2.9329,.7267,-1.9003;-2.191,3.043,-.8801;.2823,.6726,-.7051;.6319,-2.3986,1.6371;.9187,-1.4774,2.1499;1.3941,-3.1714,1.5176;-.601,-2.5675,1.1595;-.9006,-3.4802,.6403;-1.6956,-1.5751,1.3001;-1.2972,-.4293,1.8633;-2.8336,-1.7846,.958;-2.2988,.553,2.0679;-3.0284,.2084,2.8161;-1.7778,1.4484,2.424;-2.8208,.7717,1.1269;.4337,3.0975,.2432;-.1983,4.3383,.3812;.4994,5.0076,.9;-.4543,4.7698,-.6032;-1.1277,4.2522,.9736;-.9494,-1.3252,-1.8288;-2.1649,-1.8192,-2.3304;-2.0021,-2.8719,-2.5934;-2.9566,-1.7513,-1.5654;-2.4772,-1.2642,-3.233; 0.3455324 0.3036392 0.2281895 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= 1034 1033 1033 1034 1034 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -963.021232726576 -963.263165441471 -0.241932714895 -963.513148028924 -0.249982587453 -963.513451277905 -0.000303248980 -963.513505992833 -0.000054714928 -963.513533844050 -0.000027851217 -963.513534609374 -0.000000765325 -963.513534868488 -0.000000259113 -963.513534927724 -0.000000059236 -963.513534959201 -0.000000031477 -963.513534978348 -0.000000019148 -963.513534984932 -0.000000006583 -963.513534986316 -0.000000001385 -963.513534986711 -0.000000000394 -963.513534987101 -0.000000000390 -963.513534987550 -0.000000000449 -963.513534987951 -0.000000000401 -963.513534988050 -0.000000000099 -963.513534988061 -0.000000000011 -963.513534988 19 0.7907 9.585935749999e+02 -5.712850699503e+03 2.058662943944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143534148 LenY= 3142449426 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. 0.7907 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 C C C C C N H H H H H C C C C H H B C H H C H C O O C H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 13 1 1 13 1 13 17 17 13 1 1 1 17 13 1 1 1 17 13 1 1 1 0.01969 -0.02566 0.02826 -0.02566 0.01977 -0.02868 -0.00640 -0.00479 0.00187 0.00187 -0.00476 -0.01274 -0.01338 0.00074 0.00164 -0.00101 -0.00116 0.01042 0.00001 0.00006 0.00018 0.00043 -0.00007 -0.00038 0.00579 -0.00006 0.00067 0.00017 -0.00002 0.00005 -0.00295 -0.00050 -0.00000 0.00008 0.00007 -0.00242 -0.00055 -0.00000 0.00014 0.00010 22.13651 -28.84900 31.77191 -28.84313 22.22709 -9.26769 -28.61300 -21.42477 8.34955 8.37634 -21.28726 -14.32633 -15.03907 0.82878 1.84213 -4.52623 -5.18131 14.94739 0.01191 0.28944 0.78725 0.48088 -0.32429 -0.43266 -3.51113 0.03380 0.75184 0.74035 -0.10196 0.22575 1.78961 -0.55874 -0.00156 0.36668 0.30513 1.46872 -0.61475 -0.01185 0.63055 0.46398 7.89886 -10.29404 11.33701 -10.29195 7.93118 -3.30694 -10.20983 -7.64489 2.97933 2.98889 -7.59582 -5.11199 -5.36632 0.29573 0.65732 -1.61507 -1.84882 5.33360 0.00425 0.10328 0.28091 0.17159 -0.11572 -0.15439 -1.25286 0.01206 0.26827 0.26418 -0.03638 0.08055 0.63858 -0.19937 -0.00056 0.13084 0.10888 0.52408 -0.21936 -0.00423 0.22500 0.16556 7.38395 -9.62299 10.59797 -9.62103 7.41416 -3.09137 -9.54427 -7.14654 2.78511 2.79405 -7.10066 -4.77875 -5.01649 0.27645 0.61447 -1.50979 -1.72830 4.98591 0.00397 0.09655 0.26260 0.16040 -0.10817 -0.14432 -1.17119 0.01127 0.25079 0.24696 -0.03401 0.07530 0.59695 -0.18638 -0.00052 0.12231 0.10178 0.48991 -0.20506 -0.00395 0.21033 0.15477 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 -0.119598 0.057376 -0.150167 0.049429 -0.114704 -0.010613 0.024197 0.002264 0.006997 0.003070 -0.014511 0.003707 0.006209 -0.019619 -0.022688 0.004728 -0.001275 -0.055949 0.000685 -0.000901 -0.001221 -0.002410 -0.000232 0.000982 -0.004384 0.000687 0.000123 0.000565 0.000156 0.001131 -0.000846 -0.000546 -0.000551 -0.000571 -0.000420 -0.001740 0.000197 0.000288 0.000828 0.000322 -0.081973 0.026621 -0.115547 0.037586 -0.082402 -0.003804 -0.017921 -0.006029 -0.003640 0.001987 0.017819 0.006989 0.007355 -0.027493 -0.028724 -0.004650 0.003458 -0.056161 0.001323 -0.001094 0.001362 -0.001378 0.001280 0.000090 -0.007402 0.000180 -0.002253 -0.000828 -0.001107 -0.001880 0.005980 0.001008 0.001209 0.001625 0.000968 -0.002540 0.000121 0.000190 0.000178 -0.000172 0.201571 -0.083997 0.265714 -0.087015 0.197106 0.014417 -0.006276 0.003766 -0.003357 -0.005057 -0.003308 -0.010696 -0.013564 0.047112 0.051413 -0.000079 -0.002183 0.112110 -0.002008 0.001996 -0.000141 0.003789 -0.001048 -0.001071 0.011786 -0.000867 0.002130 0.000263 0.000951 0.000750 -0.005134 -0.000462 -0.000658 -0.001054 -0.000548 0.004280 -0.000318 -0.000478 -0.001006 -0.000150 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 0.078437 -0.030049 0.099638 -0.040509 0.076091 0.008953 -0.016691 0.017188 -0.000520 -0.006395 -0.008225 -0.001447 -0.001313 0.010343 0.010099 0.002763 -0.005780 0.025482 0.000554 0.000512 0.001059 0.002864 0.001645 0.001472 0.006485 0.001165 -0.000421 0.000059 -0.000698 -0.000256 -0.001461 -0.000116 -0.000354 -0.000358 -0.000648 0.003068 0.000795 0.000884 0.001063 0.000623 -0.146559 0.067664 -0.205784 0.061815 -0.158670 -0.013376 0.000629 0.010368 0.004942 0.000448 -0.008960 0.002896 0.011263 -0.028759 -0.040049 0.003002 -0.002104 -0.070194 0.000244 -0.001494 -0.000289 -0.004555 -0.000564 -0.001455 -0.013817 -0.000504 -0.001078 -0.001130 -0.001444 -0.001551 0.003473 -0.000034 -0.000002 0.000158 -0.000120 -0.001173 0.000499 0.000677 0.000516 0.001089 -0.191489 0.077298 -0.259073 0.076501 -0.184716 -0.016057 -0.016814 0.004923 0.001021 0.001321 0.006155 0.004708 0.008427 -0.027188 -0.031234 -0.000078 -0.000878 -0.078986 -0.000697 -0.002762 -0.002608 -0.004773 -0.000533 -0.000971 -0.012504 -0.001040 -0.000382 -0.000153 0.000719 -0.000825 0.003175 0.000469 0.000613 0.000219 0.001017 0.000203 0.000512 0.000643 0.000377 0.000808 -0.6322 0.7622 0.139 0.7011 0.4865 0.5214 -0.3298 -0.4271 0.8419 -0.1819 -0.1742 0.3561 -24.415 -23.371 47.787 -8.712 -8.339 17.052 -8.144 -7.796 15.94 1 C 13 -0.3357 -0.4249 0.8407 -0.1984 0.9044 0.3778 0.9208 0.04 0.3879 -0.1501 0.0655 0.0846 -20.14 8.79 11.35 -7.186 3.136 4.05 -6.718 2.932 3.786 2 C 13 0.2357 0.8263 0.5116 0.91 -0.3724 0.1823 -0.3412 -0.4226 0.8397 -0.2475 -0.2322 0.4797 -33.216 -31.156 64.372 -11.852 -11.117 22.969 -11.08 -10.392 21.472 3 C 13 -0.3449 -0.4168 0.841 0.6186 0.5729 0.5376 0.706 -0.7057 -0.0603 -0.1503 0.0656 0.0846 -20.166 8.808 11.358 -7.196 3.143 4.053 -6.727 2.938 3.789 4 C 13 0.8889 0.1341 0.438 -0.2945 0.8996 0.3223 -0.3509 -0.4155 0.8392 -0.1814 -0.1735 0.3549 -24.344 -23.281 47.625 -8.687 -8.307 16.994 -8.12 -7.766 15.886 5 C 13 0.9066 -0.3751 0.1933 0.208 0.7958 0.5688 -0.3671 -0.4755 0.7995 -0.0172 -0.0129 0.0301 -0.662 -0.499 1.161 -0.236 -0.178 0.414 -0.221 -0.166 0.387 6 N 14 0.235 0.826 0.5123 -0.3414 -0.4233 0.8392 0.9101 -0.3721 0.1825 -0.0331 0.002 0.0311 -17.659 1.041 16.619 -6.301 0.371 5.93 -5.891 0.347 5.543 7 H 1 -0.6442 0.7545 0.1253 -0.3253 -0.4186 0.8479 0.6922 0.5054 0.5151 -0.0199 -0.0026 0.0225 -10.61 -1.41 12.02 -3.786 -0.503 4.289 -3.539 -0.47 4.01 8 H 1 -0.3352 -0.4492 0.8282 -0.1599 0.8934 0.4198 0.9285 -0.0082 0.3713 -0.0059 -0.0031 0.009 -3.154 -1.636 4.79 -1.125 -0.584 1.709 -1.052 -0.546 1.598 9 H 1 -0.3399 -0.4173 0.8428 0.5892 0.604 0.5367 0.733 -0.679 -0.0405 -0.0059 -0.0031 0.009 -3.144 -1.642 4.786 -1.122 -0.586 1.708 -1.049 -0.548 1.596 10 H 1 0.8926 0.1236 0.4335 -0.3549 -0.4004 0.8448 -0.278 0.908 0.3135 -0.02 -0.0025 0.0225 -10.672 -1.313 11.985 -3.808 -0.469 4.276 -3.56 -0.438 3.998 11 H 1 -0.1918 -0.244 0.9506 0.9667 0.1204 0.2259 -0.1696 0.9623 0.2128 -0.0125 0.0042 0.0083 -1.676 0.564 1.112 -0.598 0.201 0.397 -0.559 0.188 0.371 12 C 13 -0.3781 -0.2793 0.8826 -0.6217 0.7831 -0.0185 0.686 0.5557 0.4697 -0.0211 0.0082 0.0129 -2.825 1.1 1.725 -1.008 0.393 0.616 -0.942 0.367 0.575 13 C 13 -0.1356 0.955 0.2639 0.933 0.0335 0.3584 -0.3334 -0.2949 0.8955 -0.0365 -0.0303 0.0668 -4.895 -4.065 8.96 -1.747 -1.451 3.197 -1.633 -1.356 2.989 14 C 13 0.653 0.5905 0.4742 -0.6574 0.7528 -0.0321 -0.376 -0.2908 0.8798 -0.0426 -0.0362 0.0788 -5.722 -4.859 10.581 -2.042 -1.734 3.775 -1.909 -1.621 3.529 15 C 13 -0.3037 0.9357 0.1795 -0.3291 -0.2798 0.9019 0.8942 0.2148 0.3929 -0.0056 -0.0011 0.0067 -2.967 -0.613 3.581 -1.059 -0.219 1.278 -0.99 -0.205 1.194 16 H 1 0.7398 0.478 0.4736 -0.3673 -0.3028 0.8794 -0.5638 0.8245 0.0484 -0.0064 -0.001 0.0074 -3.392 -0.535 3.926 -1.21 -0.191 1.401 -1.131 -0.178 1.31 17 H 1 0.2586 0.8641 0.4318 0.9129 -0.3648 0.1833 -0.3159 -0.3467 0.8831 -0.088 -0.0802 0.1682 -15.067 -13.737 28.804 -5.376 -4.902 10.278 -5.026 -4.582 9.608 18 B 11 -0.123 0.2117 0.9696 0.8868 -0.415 0.2032 0.4454 0.8848 -0.1367 -0.0022 5.0E-4 0.0017 -0.294 0.065 0.229 -0.105 0.023 0.082 -0.098 0.022 0.077 19 C 13 0.2042 0.8184 0.5372 0.9329 -0.329 0.1466 -0.2967 -0.4712 0.8306 -0.0028 -0.0013 0.0041 -1.483 -0.702 2.185 -0.529 -0.251 0.78 -0.495 -0.234 0.729 20 H 1 -0.416 0.6053 0.6787 0.8847 0.0966 0.4561 0.2105 0.7901 -0.5757 -0.0023 -0.0013 0.0035 -1.222 -0.669 1.891 -0.436 -0.239 0.675 -0.407 -0.223 0.631 21 H 1 0.8948 -0.3522 0.2744 0.1453 0.8108 0.567 -0.4223 -0.4675 0.7766 -0.0049 -0.0042 0.0091 -0.662 -0.564 1.226 -0.236 -0.201 0.438 -0.221 -0.188 0.409 22 C 13 0.7214 -0.3163 0.616 -0.4379 0.4809 0.7596 0.5365 0.8178 -0.2084 -0.0014 -0.0011 0.0025 -0.765 -0.566 1.331 -0.273 -0.202 0.475 -0.255 -0.189 0.444 23 H 1 0.38 0.1667 0.9099 -0.5563 0.8271 0.0808 0.739 0.5368 -0.407 -0.0019 -0.001 0.0029 -0.249 -0.133 0.383 -0.089 -0.048 0.137 -0.083 -0.045 0.128 24 C 13 0.1567 0.8497 0.5035 0.8779 -0.3534 0.3231 -0.4525 -0.3914 0.8013 -0.0136 -0.0121 0.0257 0.985 0.874 -1.859 0.352 0.312 -0.663 0.329 0.292 -0.62 25 O 17 -0.1165 0.5731 0.8112 0.7155 -0.5181 0.4687 0.6889 0.635 -0.3496 -0.0015 -5.0E-4 0.002 0.111 0.035 -0.146 0.039 0.013 -0.052 0.037 0.012 -0.049 26 O 17 0.2181 0.9668 0.1335 0.8936 -0.2528 0.3709 -0.3923 -0.0384 0.919 -0.0024 -2.0E-4 0.0026 -0.322 -0.028 0.35 -0.115 -0.01 0.125 -0.107 -0.009 0.117 27 C 13 0.2609 0.888 0.3787 0.608 -0.4558 0.65 0.7498 0.0607 -0.6589 -9.0E-4 -7.0E-4 0.0016 -0.467 -0.367 0.834 -0.167 -0.131 0.298 -0.156 -0.122 0.278 28 H 1 0.3482 0.9347 -0.0716 0.7283 -0.2216 0.6484 -0.5902 0.2779 0.7579 -0.0014 -9.0E-4 0.0023 -0.759 -0.489 1.248 -0.271 -0.175 0.445 -0.253 -0.163 0.416 29 H 1 0.2336 0.9012 0.365 0.6397 -0.4252 0.6403 0.7323 0.0839 -0.6758 -0.0023 -3.0E-4 0.0025 -1.217 -0.134 1.351 -0.434 -0.048 0.482 -0.406 -0.045 0.451 30 H 1 -0.4662 -0.2429 0.8507 0.8812 -0.0423 0.4709 -0.0784 0.9691 0.2338 -0.0079 0.0011 0.0069 0.575 -0.078 -0.497 0.205 -0.028 -0.177 0.192 -0.026 -0.166 31 O 17 -0.0044 -0.2807 0.9598 0.9975 0.0666 0.024 -0.0707 0.9575 0.2797 -6.0E-4 -6.0E-4 0.0012 -0.08 -0.074 0.155 -0.029 -0.027 0.055 -0.027 -0.025 0.052 32 C 13 -0.3403 -0.318 0.8849 0.9252 0.0547 0.3754 -0.1677 0.9465 0.2756 -9.0E-4 -6.0E-4 0.0015 -0.468 -0.306 0.774 -0.167 -0.109 0.276 -0.156 -0.102 0.258 33 H 1 -0.3351 -0.1175 0.9348 0.93 0.1176 0.3481 -0.1508 0.9861 0.0699 -0.0011 -6.0E-4 0.0017 -0.607 -0.297 0.905 -0.217 -0.106 0.323 -0.203 -0.099 0.302 34 H 1 -0.318 -0.4932 0.8097 0.9022 0.105 0.4183 -0.2913 0.8635 0.4116 -0.0011 -6.0E-4 0.0017 -0.598 -0.294 0.892 -0.213 -0.105 0.318 -0.199 -0.098 0.297 35 H 1 -0.6654 0.7402 -0.0969 0.7151 0.6692 0.2019 -0.2143 -0.065 0.9746 -0.0053 8.0E-4 0.0045 0.385 -0.058 -0.327 0.137 -0.021 -0.117 0.129 -0.019 -0.109 36 O 17 -0.2756 0.7066 -0.6517 0.7021 -0.3152 -0.6386 0.6566 0.6335 0.4092 -7.0E-4 -6.0E-4 0.0013 -0.089 -0.082 0.171 -0.032 -0.029 0.061 -0.03 -0.027 0.057 37 C 13 -0.2989 -0.2917 0.9086 -0.6895 0.7242 0.0057 0.6597 0.6248 0.4176 -9.0E-4 -6.0E-4 0.0016 -0.484 -0.345 0.829 -0.173 -0.123 0.296 -0.161 -0.115 0.276 38 H 1 -0.1846 -0.1286 0.9744 -0.5934 0.8049 -0.0062 0.7834 0.5794 0.2248 -0.0012 -6.0E-4 0.0018 -0.615 -0.325 0.94 -0.22 -0.116 0.336 -0.205 -0.108 0.314 39 H 1 PT15992.600S 2025-06-28T06:56:16.000 -19.29164 -19.27847 -19.27410 -19.22773 -14.49536 -10.40886 -10.33305 -10.32916 -10.32896 -10.32792 -10.32159 -10.30675 -10.30510 -10.30178 -10.30137 -10.30086 -10.30018 -10.29896 -10.27082 -10.26798 -6.84301 -1.20901 -1.16627 -1.16088 -1.11497 -1.07436 -0.91952 -0.90755 -0.89547 -0.87591 -0.82237 -0.81437 -0.80461 -0.75531 -0.75415 -0.73560 -0.71787 -0.68725 -0.65156 -0.64866 -0.62404 -0.61913 -0.59633 -0.58283 -0.58127 -0.57776 -0.57086 -0.56466 -0.55404 -0.55260 -0.54552 -0.53938 -0.52956 -0.52819 -0.52240 -0.51407 -0.50475 -0.48132 -0.47747 -0.46441 -0.45790 -0.45099 -0.44422 -0.43819 -0.43527 -0.43180 -0.41554 -0.40627 -0.40211 -0.38535 -0.37622 -0.37462 -0.36011 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-963.513535 S2=0.790679 S2-1=0. S2A=0.751179 RMSD=4.583e-09 Dipole=-0.6208321,-0.6808729,0.0629132 Quadrupole=4.8846168,2.9938812,-7.878498,-6.3027138,-3.7672803,-4.0228463 PG=C01 [X(C15H19B1N1O4)] 0 -2.2836371858 0.544927062 -0.7478557068 0 -3.6276261806 0.4301408724 -0.5063692114 0 -4.195404789 -0.8065157223 -0.147476899 0 -3.3292903938 -1.9131189689 -0.0585948753 0 -1.9892325925 -1.7811131172 -0.3120250652 0 -1.4278376839 -0.5522822332 -0.6588026233 0 -5.2630677404 -0.9052287639 0.0486085859 0 -1.8018311533 1.4846453146 -1.0136067306 0 -4.2452690337 1.3253889379 -0.5968929472 0 -3.7080123898 -2.9004352082 0.2110976284 0 -1.2866693328 -2.6119406325 -0.263363914 0 0.7940250107 0.8957630658 -1.2164120932 0 1.0624311573 -1.5640720096 -1.0008793484 0 2.0726413181 0.5142137563 -1.4508744697 0 2.2271555482 -0.9648476756 -1.3474417823 0 2.9206880382 1.1671411641 -1.6627883594 0 3.185133232 -1.4538944863 -1.5336985511 0 -0.0249143612 -0.4202577274 -0.906061355 0 -1.5259490054 1.2866692113 2.2362528874 0 -1.4110774285 0.2109505469 2.3891661199 0 -2.5353663941 1.7006575018 2.2801634332 0 -0.4724367433 2.0648526261 1.9886256321 0 -0.5722510124 3.1404144361 1.8284082475 0 0.9298219121 1.5817414467 1.933960205 0 1.0329553629 0.2532999005 2.0490428963 0 1.8827151419 2.3125254162 1.8153432559 0 2.3471993208 -0.278431394 2.046644729 0 2.8929415718 0.0407768231 2.9473119703 0 2.2340141649 -1.3679726088 2.0326735664 0 2.8947317072 0.0535554797 1.154570722 0 0.822774625 -2.8847968547 -0.8087735413 0 1.9001524231 -3.756934607 -1.0005542522 0 1.5378777742 -4.7750385104 -0.8104379746 0 2.2878816928 -3.6943879558 -2.0332981322 0 2.7291918257 -3.5304185904 -0.3053117286 0 0.2847950344 2.1492705397 -1.1759245099 0 1.1920071729 3.2083847439 -1.3441420068 0 0.6174473538 4.1404706328 -1.2739203947 0 1.9596529049 3.191193251 -0.5523124395 0 1.6823191278 3.1583723373 -2.3327559676