Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 92 93 435 (5D, 7F) def2SVP 120 120 C1[X(C15H17BF3N2O4)] C1[X(C15H17BF3N2O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 339.9777095999998 0 2 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:-1.408,-.6615,1.3777;-1.5683,-1.5577,.3203;-.4368,-1.9966,-.3746;.8248,-1.5228,-.0289;1.0237,-.5887,1.0094;-.1374,-.1936,1.7032;-2.2766,-.3117,1.9402;-.5487,-2.7106,-1.1956;1.699,-1.877,-.5852;-.0375,.5207,2.5262;2.4757,.0223,1.403;-2.9244,-2.0067,-.1156;-2.9759,-3.3244,-.3801;-3.8777,-1.7621,.8018;-3.3349,-1.3947,-1.2471;3.5888,-.1202,.2163;5.4231,-1.4474,-.242;5.8865,-.2349,.0976;5.9914,-2.2965,-.6276;6.9204,.1165,.0545;4.014,-1.5206,-.063;4.8429,.6241,.4876;3.7855,-2.1326,.7239;4.9164,.9391,1.4548;2.3409,1.221,1.7042;-.4142,2.5406,.3508;.1914,3.0361,1.1098;-1.8338,2.3837,.6632;.3062,2.1571,-.8733;-2.3021,2.6486,1.7503;1.3034,2.738,-1.2335;-.2346,1.1337,-1.5279;-2.5725,1.9417,-.3599;-3.9309,1.6767,-.0846;-4.37,1.3264,-1.0249;-4.0297,.89,.6773;-4.4486,2.58,.2729;.509,.6285,-2.6189;-.0687,-.217,-3.0094;.6442,1.3973,-3.3949;1.4969,.2821,-2.2801;2.9042,-.586,2.4087; /usr/local/CompChem/Gaussian/g16/g16 Output=33_2COOMe_p.log chk=33_2COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 11 11 11 12 12 12 16 16 17 17 17 18 18 21 22 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 2 6 7 3 12 4 8 5 9 6 11 10 36 16 25 42 13 14 15 21 22 18 19 21 20 22 23 24 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3954 1.3927 1.0924 1.3984 1.4936 1.3913 1.0939 1.4108 1.095 1.409 1.6237 1.0944 2.4723 1.6333 1.2432 1.2512 1.3449 1.3454 1.3503 1.49 1.4833 1.3418 1.092 1.4224 1.0927 1.4068 1.0227 1.0199 1.0901 1.462 1.4712 1.213 1.337 1.209 1.3297 1.4136 1.4111 1.0954 1.0996 1.1009 1.0959 1.1007 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 5 5 16 16 25 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 27 27 28 26 26 30 26 26 31 29 28 33 33 33 35 35 36 7 32 32 32 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 6 6 7 7 2 2 7 7 2 6 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 1 5 5 25 25 42 42 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 27 27 29 29 27 27 28 28 26 30 26 31 29 29 29 28 28 28 33 35 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 26 26 26 26 26 26 26 26 28 28 29 29 32 32 32 33 33 33 34 34 34 2 2 2 2 6 6 6 6 7 7 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 36 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 33 33 32 32 38 38 38 34 34 34 36 36 36 3 12 3 12 5 10 5 10 36 36 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 1 10 1 10 16 25 42 16 25 42 34 21 22 21 22 21 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 30 33 30 33 31 32 31 32 34 34 38 38 39 40 41 35 36 37 7 7 7 1.5908 -175.7575 -179.4815 3.1702 -0.2239 179.0539 -179.1567 0.1211 -59.7755 119.1523 -1.2435 179.0875 176.1465 -3.5226 -137.5879 -16.7184 103.147 45.0813 165.9508 -74.1838 -0.5 -179.9342 179.1676 -0.2666 1.7874 -177.7964 -178.7741 1.6421 -1.4292 179.2929 178.1674 -1.1105 19.749 142.1228 -100.3479 -159.8141 -37.4402 80.089 -44.3058 -68.2517 170.7882 169.6899 48.7298 52.1879 -68.7722 -138.1694 -18.9966 -12.7734 106.3994 137.6579 13.0881 11.7521 -112.8177 -0.4591 176.8208 -179.2844 -2.0044 9.4517 -109.9464 -169.461 71.1409 -6.4122 117.8198 171.0643 -64.7036 -7.7851 171.2814 174.3585 -6.575 -25.6658 154.3341 152.2061 -27.794 175.3898 -5.545 -172.7148 7.2851 178.3037 -61.5726 59.4702 -179.8391 -61.2688 59.7338 2.7236 119.3974 -119.7828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 460 A 435 A 744 460 2331.3230325569 42 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 82 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00089 0.00112 0.00189 0.00375 0.00485 0.00697 0.00841 0.00961 0.01101 0.01166 0.01256 0.01395 0.01524 0.01730 0.01776 0.02027 0.02064 0.02105 0.02133 0.02172 0.02385 0.02449 0.02940 0.03206 0.03846 0.04031 0.04412 0.04560 0.05533 0.06108 0.06638 0.07394 0.07897 0.08925 0.09627 0.10133 0.10339 0.10709 0.11019 0.11828 0.13052 0.13489 0.14373 0.15334 0.15842 0.15914 0.15960 0.15991 0.16007 0.16022 0.16062 0.16103 0.16236 0.16539 0.17102 0.19420 0.20971 0.21209 0.21637 0.21871 0.22107 0.22300 0.22498 0.22924 0.23183 0.23665 0.24303 0.24507 0.24569 0.25008 0.25267 0.25513 0.25770 0.26180 0.27027 0.29375 0.31514 0.32668 0.33325 0.33387 0.33593 0.33635 0.33734 0.34157 0.34257 0.34296 0.34322 0.34387 0.34488 0.34536 0.34585 0.34812 0.35842 0.36379 0.39076 0.39591 0.41700 0.42418 0.43145 0.43341 0.43927 0.44073 0.44121 0.45419 0.46138 0.46782 0.47351 0.48578 0.54585 0.56014 0.57564 0.58494 0.59707 0.64999 0.66311 0.98685 0.99210 3.64383 8.92777 -3.03642051e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63146 2.63530 2.06218 2.63989 2.83657 2.63049 2.06542 2.65814 2.06822 2.65770 3.05548 2.06576 4.91241 3.03774 2.33148 2.33178 2.53257 2.52983 2.54086 2.54334 2.53620 2.56744 2.05045 2.60857 2.05085 2.60461 1.91316 1.95323 2.06074 2.78011 2.76285 2.28571 2.51329 2.31198 2.49083 2.68122 2.67694 2.06857 2.07832 2.07811 2.06722 2.07752 2.07617 2.09291 2.09378 2.09611 2.08130 2.11332 2.08853 2.09411 2.09159 2.09747 2.13517 2.06186 2.08604 2.02595 2.16008 2.09708 2.13617 2.07210 2.07477 2.35184 1.97969 1.93294 1.94786 1.83924 1.85948 1.89922 1.95775 1.96318 1.95000 1.86516 1.85297 1.86805 2.18652 2.26666 1.82757 2.29024 1.84561 2.14731 2.28383 1.86157 2.13778 1.94805 2.12181 2.21332 1.94194 2.15550 2.18573 1.99886 2.01734 2.26685 2.11888 2.00268 2.16150 2.12574 2.02128 2.13607 2.04153 2.03083 1.85094 1.93171 1.93561 1.92102 1.93093 1.89382 1.99132 1.84825 1.93094 1.92411 1.93337 1.92346 1.90347 0.03974 -3.11138 -3.13205 0.00001 -0.02071 3.10243 -3.13206 -0.00892 -1.55298 1.55835 -0.02577 3.12220 3.12521 -0.01000 -1.84543 0.25789 2.35939 1.28660 -2.89328 -0.79177 -0.00822 -3.13398 3.12697 0.00121 0.02673 -3.12849 -3.13092 -0.00295 -0.01226 -3.13537 -3.14076 0.01932 0.60235 2.66615 -1.49820 -2.55340 -0.48960 1.62924 0.47209 -2.55567 0.67280 1.61028 -1.44444 -0.40576 2.82271 -3.06396 0.07428 0.00873 -3.13621 3.06208 -0.08476 -0.00621 3.13013 0.00121 3.13802 -3.13304 0.00377 -0.00797 3.13719 3.14021 0.00218 0.00151 -3.13472 3.13882 0.00258 0.03827 -3.08727 -3.08473 0.07292 -0.00307 -3.13061 3.11977 -0.00777 3.07490 -0.05020 -3.09393 0.06181 3.08446 -1.10282 1.00409 -3.08313 -1.00001 1.10288 -0.48981 1.55056 -2.61743 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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0.00000 0.00003 0.00001 0.00001 0.00005 0.00005 0.00009 0.00006 0.00006 0.00005 0.00002 0.00002 0.00005 -0.00000 0.00005 -0.00000 -0.00007 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00000 -0.00001 0.00006 0.00004 0.00004 0.00010 0.00008 0.00009 -0.00008 0.00009 0.00008 0.00010 0.00009 0.00010 0.00009 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00007 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 -0.00004 0.00002 0.00001 0.00005 0.00006 0.00005 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00053 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 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 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-0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00010 0.00017 0.00021 -0.00008 -0.00007 -0.00019 -0.00019 -0.00011 -0.00006 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00061 0.00065 0.00061 -0.00108 -0.00105 -0.00106 2.63147 2.63529 2.06218 2.63989 2.83657 2.63049 2.06542 2.65813 2.06822 2.65771 3.05548 2.06576 4.91293 3.03775 2.33148 2.33177 2.53257 2.52983 2.54086 2.54334 2.53619 2.56744 2.05045 2.60857 2.05085 2.60461 1.91316 1.95323 2.06074 2.78011 2.76285 2.28571 2.51329 2.31199 2.49083 2.68122 2.67693 2.06857 2.07832 2.07812 2.06722 2.07752 2.07617 2.09290 2.09380 2.09609 2.08130 2.11332 2.08853 2.09411 2.09159 2.09747 2.13517 2.06185 2.08605 2.02595 2.16009 2.09707 2.13617 2.07211 2.07476 2.35166 1.97968 1.93293 1.94785 1.83925 1.85950 1.89923 1.95775 1.96317 1.95000 1.86515 1.85299 1.86806 2.18654 2.26664 1.82757 2.29023 1.84561 2.14731 2.28383 1.86156 2.13778 1.94805 2.12181 2.21332 1.94194 2.15549 2.18574 1.99887 2.01734 2.26684 2.11889 2.00267 2.16150 2.12575 2.02129 2.13606 2.04152 2.03085 1.85096 1.93169 1.93560 1.92105 1.93091 1.89380 1.99094 1.84825 1.93094 1.92410 1.93337 1.92346 1.90347 0.03972 -3.11146 -3.13206 -0.00005 -0.02069 3.10243 -3.13206 -0.00893 -1.55382 1.55753 -0.02577 3.12223 3.12527 -0.00992 -1.84501 0.25828 2.35979 1.28696 -2.89293 -0.79143 -0.00819 -3.13396 3.12698 0.00121 0.02669 -3.12846 -3.13094 -0.00291 -0.01224 -3.13534 -3.14080 0.01928 0.60207 2.66587 -1.49848 -2.55360 -0.48981 1.62903 0.47364 -2.55544 0.67302 1.61052 -1.44421 -0.40553 2.82292 -3.06396 0.07426 0.00873 -3.13623 3.06210 -0.08475 -0.00621 3.13012 0.00120 3.13801 -3.13303 0.00378 -0.00798 3.13720 3.14022 0.00221 0.00150 -3.13472 3.13881 0.00258 0.03833 -3.08718 -3.08456 0.07313 -0.00315 -3.13068 3.11957 -0.00796 3.07480 -0.05026 -3.09392 0.06182 3.08445 -1.10283 1.00408 -3.08252 -0.99936 1.10350 -0.49089 1.54951 -2.61848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001556 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.247899e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 11 11 11 12 12 12 16 16 17 17 17 18 18 21 22 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 2 6 7 3 12 4 8 5 9 6 11 10 36 16 25 42 13 14 15 21 22 18 19 21 20 22 23 24 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3925 1.3945 1.0913 1.397 1.501 1.392 1.093 1.4066 1.0945 1.4064 1.6169 1.0932 2.5995 1.6075 1.2338 1.2339 1.3402 1.3387 1.3446 1.3459 1.3421 1.3586 1.0851 1.3804 1.0853 1.3783 1.0124 1.0336 1.0905 1.4712 1.462 1.2095 1.33 1.2234 1.3181 1.4188 1.4166 1.0946 1.0998 1.0997 1.0939 1.0994 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 5 5 16 16 25 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 27 27 28 26 26 30 26 26 31 29 28 33 33 33 35 35 36 7 32 32 32 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 26 26 26 28 28 28 29 29 29 32 33 34 34 34 34 34 34 36 38 38 38 38 38 38 6 7 7 3 12 12 4 8 8 5 9 9 6 11 11 5 10 10 36 16 25 42 25 42 42 13 14 15 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 28 29 29 30 33 33 31 32 32 38 34 35 36 37 36 37 37 34 39 40 41 40 41 41 119.9146 119.9647 120.098 119.2497 121.0844 119.6637 119.9834 119.8395 120.1761 122.3363 118.1361 119.5214 116.0783 123.7633 120.1539 122.3934 118.7228 118.8755 134.7508 113.4279 110.7494 111.604 105.3808 106.5406 108.8175 112.1706 112.482 111.727 106.8658 106.1675 107.0316 125.2781 129.8699 104.7119 131.2209 105.7457 123.0321 130.8536 106.6599 122.4859 111.6152 121.5707 126.8138 111.2649 123.5011 125.2333 114.5264 115.5851 129.8808 121.4032 114.7453 123.8446 121.796 115.8111 122.3878 116.9709 116.3578 106.051 110.6786 110.9021 110.0663 110.634 108.508 114.0945 105.8969 110.6345 110.2433 110.7738 110.206 109.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 2 2 7 7 2 6 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 1 5 5 25 25 42 42 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 27 27 29 29 27 27 28 28 26 30 26 31 29 29 29 28 28 28 33 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 26 26 26 26 26 26 26 26 28 28 29 29 32 32 32 33 33 33 34 34 2 2 2 2 6 6 6 6 7 7 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 36 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 33 33 32 32 38 38 38 34 34 34 36 36 3 12 3 12 5 10 5 10 36 36 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 1 10 1 10 16 25 42 16 25 42 34 21 22 21 22 21 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 30 33 30 33 31 32 31 32 34 34 38 38 39 40 41 35 36 37 7 7 2.2771 -178.2689 -179.4533 0.0007 -1.1863 177.7561 -179.4536 -0.5111 -88.9795 89.2869 -1.4766 178.8891 179.0616 -0.5727 -105.7351 14.7757 135.1832 73.7166 -165.7725 -45.365 -0.471 -179.5635 179.1621 0.0695 1.5314 -179.2494 -179.3883 -0.169 -0.7026 -179.6435 -179.952 1.1071 34.5119 152.7591 -85.8403 -146.2991 -28.0519 93.3487 27.0488 -146.4289 38.5487 92.2621 -82.7604 -23.2482 161.7293 -175.5519 4.2561 0.5002 -179.6918 175.4444 -4.8564 -0.356 179.3432 0.0691 179.7951 -179.5102 0.2159 -0.4566 179.7477 179.9209 0.1252 0.0865 -179.6064 179.8409 0.148 2.1928 -176.8877 -176.7418 4.1778 -0.1759 -179.3706 178.7494 -0.4453 176.179 -2.876 -177.2693 3.5412 176.7264 -63.1871 57.53 -176.6504 -57.2964 63.1906 -28.0642 88.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0376062665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 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0.000000 4.793717 5.405021 6.476180 6.932709 6.478580 5.398277 4.159846 7.159894 7.888574 5.294989 7.478419 5.382003 6.536322 4.445274 5.659792 8.309205 10.211440 9.334946 11.273491 9.594604 9.616848 8.109363 10.159265 7.264956 7.051692 4.054847 4.772538 2.669885 4.902698 2.673596 6.092468 4.609195 2.080276 1.099688 1.804425 1.785138 0.000000 4.723554 3.925822 3.640574 4.220296 4.972506 5.165157 5.322211 3.490749 4.489225 6.004495 6.110300 4.093675 5.164146 4.707191 3.220077 5.990803 7.192362 6.018770 8.161774 5.904721 7.136931 5.170353 7.977323 4.210054 6.546220 3.661517 4.499043 4.397904 2.333849 5.599239 2.628085 1.418840 3.987598 5.206852 5.125364 5.862735 5.854370 0.000000 5.032621 4.122936 4.061385 4.908537 5.703150 5.722132 5.483951 3.785036 5.259900 6.572193 6.975902 3.881436 4.888297 4.382757 2.775921 6.983808 8.250879 7.096825 9.220028 6.981499 8.151082 6.228350 8.959691 5.275252 7.412677 4.368819 5.316211 4.812024 3.212449 6.017187 3.691109 2.014954 4.105564 5.118724 4.809235 5.827239 5.798248 1.093924 0.000000 5.656723 4.952244 4.558412 4.928484 5.627137 5.938674 6.266335 4.391198 5.038159 6.711931 6.562124 5.191504 6.256667 5.764227 4.297433 6.204146 7.112874 5.843891 8.022939 5.539813 7.257679 5.194478 8.169878 4.236771 6.941520 4.044894 4.759480 4.916749 2.669779 6.079021 2.648116 2.078734 4.638932 5.889705 5.860318 6.631764 6.390452 1.099379 1.805104 0.000000 4.544702 3.582935 2.953355 3.510241 4.492868 4.905798 5.308581 2.624711 3.625433 5.852583 5.635893 3.904114 4.803232 4.792551 3.105858 5.461090 6.625213 5.537541 7.572764 5.500635 6.545124 4.712179 7.352134 3.862906 6.258522 3.984983 4.693598 4.867010 2.624302 6.038018 2.611735 2.073376 4.579379 5.816310 5.766911 6.317525 6.568329 1.098660 1.798319 1.790133 0.000000 4.527363 5.051755 4.523910 3.260119 2.367713 3.267026 5.342608 5.339445 3.339005 3.345393 1.233924 6.527763 6.956572 7.197511 7.249969 2.288240 4.125275 4.490228 4.917334 5.536567 2.775676 3.566756 2.554247 4.042056 2.006701 5.205300 4.645912 5.989170 5.519540 6.122827 5.268135 6.486477 6.849638 7.782916 8.461650 7.405714 8.425494 7.129248 7.950091 7.633366 6.551073 0.000000 C15H17BF3N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:1.2758,-.4842,-1.597;1.458,-1.3988,-.5629;.34,-1.9898,.0306;-.939,-1.6392,-.3923;-1.1625,-.6894,-1.4054;-.0136,-.133,-1.9956;2.1412,-.0223,-2.0749;.4725,-2.7226,.8307;-1.7935,-2.1155,.0985;-.1344,.6145,-2.7841;-2.6323,-.2437,-1.9109;2.8333,-1.7665,-.0868;3.199,-2.9899,-.4936;3.7704,-.9158,-.5231;2.9082,-1.7803,1.2556;-3.7322,-.2225,-.7388;-5.7433,-.3184,.277;-4.8343,.1172,1.188;-6.8094,-.5015,.3619;-4.9503,.3905,2.2319;-5.0353,-.523,-.8902;-3.6181,.1647,.5411;-5.4041,-.8525,-1.7736;-2.7243,.4536,.9723;-2.6103,.9053,-2.3598;.0123,1.9643,.1893;-.918,2.276,-.2867;1.2307,2.4686,-.4628;-.1368,1.1319,1.382;1.1743,3.2023,-1.4227;-1.2368,.8136,1.8126;.9847,.7632,1.9683;2.3686,2.0385,.0748;3.5619,2.4355,-.5773;4.3788,1.9451,-.0385;3.5558,2.1125,-1.6286;3.6798,3.5285,-.5486;.8711,-.0942,3.093;1.8958,-.3298,3.3949;.3296,.4062,3.9085;.3358,-1.0133,2.8179;-3.0626,-1.0034,-2.7828; 0.3385550 0.1503943 0.1377735 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= 455 454 454 455 455 MxSgAt= 42 MxSgA2= 42. 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= 454 454 454 454 454 MxSgAt= 42 MxSgA2= 42. 1 0.7600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H B C F F F C C C H H N N H H H C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00262 -0.00241 0.00319 -0.00253 0.00333 0.00410 -0.00027 -0.00025 0.00012 0.00083 -0.00031 0.00039 -0.00014 -0.00005 -0.00037 0.00064 0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00014 -0.00001 -0.00001 0.00006 0.16265 -0.01233 -0.05337 -0.05205 0.04676 0.04464 0.00141 -0.00232 -0.00149 0.00002 0.00109 0.00086 -0.00065 0.00010 0.00043 0.00092 0.00021 2.94855 -2.71043 3.58471 -2.84598 3.74479 4.60702 -1.20682 -1.11330 0.52045 3.72374 -0.44301 0.44155 -0.58968 -0.21777 -1.56305 0.72166 0.01656 0.00555 0.00287 -0.00457 -0.00914 -0.04592 -0.04619 -0.03476 0.25406 182.85523 -55.11079 -60.00326 -58.51512 -28.34478 -27.06002 -0.85520 1.40588 -1.67605 0.07560 4.86034 3.86428 -0.72795 0.46595 1.92590 4.12107 0.92854 1.05212 -0.96715 1.27911 -1.01552 1.33623 1.64390 -0.43062 -0.39725 0.18571 1.32872 -0.15808 0.15756 -0.21041 -0.07771 -0.55774 0.25751 0.00591 0.00198 0.00102 -0.00163 -0.00326 -0.01639 -0.01648 -0.01240 0.09066 65.24729 -19.66490 -21.41065 -20.87965 -10.11412 -9.65569 -0.30516 0.50165 -0.59806 0.02697 1.73429 1.37887 -0.25975 0.16626 0.68721 1.47050 0.33133 0.98353 -0.90410 1.19573 -0.94932 1.24913 1.53674 -0.40255 -0.37136 0.17360 1.24211 -0.14777 0.14729 -0.19670 -0.07264 -0.52138 0.24072 0.00553 0.00185 0.00096 -0.00152 -0.00305 -0.01532 -0.01541 -0.01160 0.08475 60.99394 -18.38298 -20.01493 -19.51854 -9.45480 -9.02625 -0.28527 0.46895 -0.55907 0.02522 1.62124 1.28899 -0.24282 0.15542 0.64241 1.37464 0.30973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.011097 0.002649 -0.010701 0.002891 -0.009349 -0.004193 -0.000380 -0.002037 -0.000597 -0.004403 0.001514 -0.000097 0.000145 0.000003 -0.000462 0.001457 0.000463 0.000700 0.000251 0.000539 0.000509 0.001469 0.000243 0.001233 0.003721 -0.437858 -0.017732 0.039832 0.005626 -0.192510 0.064417 -0.042317 -0.027926 0.001548 0.002042 0.002459 0.004023 -0.002662 -0.001670 -0.001880 -0.000634 0.000554 0.011276 -0.000630 0.009933 -0.000040 0.011821 0.010414 0.002486 0.001916 0.001531 0.000485 0.000125 0.001062 0.000681 0.000748 0.001430 -0.000232 0.000001 -0.000239 0.000018 -0.000225 0.000383 -0.000618 0.000341 -0.000604 -0.002147 0.653552 0.006527 -0.050597 -0.012981 0.388503 0.163040 0.002086 0.055164 0.000727 -0.001230 -0.000747 -0.002395 -0.000589 0.000458 -0.001228 0.000666 0.000016 -0.000179 -0.002019 0.000768 -0.002851 -0.002471 -0.006222 -0.002106 0.000121 -0.000935 0.003918 -0.001638 -0.000965 -0.000826 -0.000751 -0.000968 -0.001225 -0.000464 -0.000460 -0.000269 -0.000314 -0.000892 -0.000850 -0.000584 -0.000629 -0.001575 -0.215694 0.011204 0.010765 0.007355 -0.195993 -0.227458 0.040231 -0.027238 -0.002276 -0.000812 -0.001712 -0.001628 0.003250 0.001212 0.003108 -0.000032 -0.000570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.001807 -0.001853 0.002089 0.000024 0.007266 0.000935 -0.001689 -0.000099 0.000890 0.001558 0.002688 -0.001164 -0.000151 -0.001425 -0.000793 0.001819 0.000569 0.000484 0.000393 0.000283 0.001008 0.000776 0.000888 0.000547 0.002743 0.211464 -0.022529 -0.004468 -0.020414 0.237907 0.345646 0.015154 0.011129 -0.001894 -0.001306 -0.002699 0.000157 0.000332 -0.000080 -0.000057 0.001556 0.001255 -0.000700 -0.000691 0.001748 -0.000930 0.003394 -0.000511 -0.002319 0.000223 -0.000001 0.001503 0.001250 0.000122 -0.000315 -0.000170 -0.000845 0.000050 -0.000106 -0.000022 -0.000076 -0.000011 -0.000251 0.000185 0.000045 0.000480 0.003382 0.104641 0.052960 -0.012712 -0.030120 0.073951 0.081775 0.019142 0.010488 0.001762 0.001586 0.000237 0.000977 0.000607 -0.000195 -0.000810 -0.001740 0.001017 0.015996 -0.006551 0.012482 -0.007134 0.014409 0.003439 0.002209 -0.001320 -0.000732 0.006376 0.001108 -0.000466 0.000373 -0.000138 -0.000420 0.000255 -0.000035 -0.000017 -0.000045 0.000006 -0.000042 -0.000155 0.000079 0.000195 0.001595 0.541528 -0.019057 -0.023958 -0.026178 0.218740 0.107134 0.042103 0.040879 0.000389 -0.000585 -0.000055 -0.000396 -0.002723 -0.002239 -0.001973 -0.002632 0.000850 -0.6118 -0.4824 0.6269 0.7891 -0.3164 0.5266 -0.0557 0.8168 0.5742 -0.0118 -0.0108 0.0226 -1.584 -1.455 3.039 -0.565 -0.519 1.084 -0.528 -0.485 1.014 1 C 13 0.1604 0.6682 0.7265 0.9333 0.1368 -0.332 -0.3212 0.7313 -0.6017 -0.0082 0.0026 0.0056 -1.1 0.352 0.748 -0.393 0.126 0.267 -0.367 0.117 0.25 2 C 13 0.9928 -0.0299 -0.1161 0.0777 -0.5772 0.8129 0.0913 0.8161 0.5707 -0.011 -0.0079 0.0189 -1.472 -1.064 2.536 -0.525 -0.38 0.905 -0.491 -0.355 0.846 3 C 13 0.0604 0.632 0.7726 0.9784 -0.1907 0.0795 0.1976 0.7511 -0.6299 -0.0088 0.0028 0.0059 -1.175 0.377 0.798 -0.419 0.135 0.285 -0.392 0.126 0.266 4 C 13 0.6714 -0.5187 0.5293 0.7008 0.2121 -0.6811 0.2411 0.8282 0.5059 -0.0123 -0.0104 0.0227 -1.649 -1.402 3.051 -0.588 -0.5 1.089 -0.55 -0.468 1.018 5 C 13 0.234 -0.1997 0.9515 0.9708 -0.0057 -0.2399 0.0534 0.9798 0.1925 -0.0071 -0.0041 0.0111 -0.949 -0.546 1.495 -0.338 -0.195 0.533 -0.316 -0.182 0.499 6 C 13 0.4887 -0.1679 0.8562 0.7431 0.5942 -0.3076 -0.4571 0.7866 0.4152 -0.0039 -8.0E-4 0.0046 -2.061 -0.411 2.472 -0.735 -0.147 0.882 -0.688 -0.137 0.825 7 H 1 0.994 -0.0113 -0.1085 0.101 0.4707 0.8765 -0.0412 0.8822 -0.4691 -0.0021 -6.0E-4 0.0026 -1.099 -0.3 1.399 -0.392 -0.107 0.499 -0.367 -0.1 0.467 8 H 1 -0.4802 0.3619 0.799 0.819 -0.1412 0.5562 0.3141 0.9215 -0.2286 -0.0013 -8.0E-4 0.002 -0.675 -0.401 1.076 -0.241 -0.143 0.384 -0.225 -0.134 0.359 9 H 1 0.8469 -0.4891 0.2086 0.5082 0.6295 -0.5877 0.1562 0.6038 0.7817 -0.0049 -0.0042 0.0091 -2.632 -2.247 4.878 -0.939 -0.802 1.741 -0.878 -0.749 1.627 10 H 1 0.0702 -0.4982 0.8642 0.6509 -0.6336 -0.4181 0.7559 0.5919 0.2798 -0.0022 -0.0019 0.0041 -0.372 -0.326 0.699 -0.133 -0.116 0.249 -0.124 -0.109 0.233 11 B 11 0.2957 0.3497 0.889 0.8063 0.4077 -0.4285 -0.5123 0.8435 -0.1614 -0.0011 -8.0E-4 0.0019 -0.149 -0.101 0.249 -0.053 -0.036 0.089 -0.05 -0.034 0.083 12 C 13 0.2404 -0.1917 0.9515 0.9176 0.3645 -0.1584 -0.3164 0.9113 0.2636 -0.001 1.0E-4 8.0E-4 -0.492 0.07 0.423 -0.176 0.025 0.151 -0.164 0.023 0.141 13 F 19 0.7121 0.5508 0.4353 -0.3458 -0.2645 0.9003 -0.611 0.7916 -0.0021 -0.0012 -6.0E-4 0.0018 -0.604 -0.324 0.929 -0.216 -0.116 0.331 -0.202 -0.108 0.31 14 F 19 0.6166 0.248 0.7472 0.7169 0.2153 -0.6631 -0.3253 0.9445 -0.0451 -0.0018 1.0E-4 0.0017 -0.906 0.041 0.865 -0.323 0.015 0.309 -0.302 0.014 0.289 15 F 19 -0.4285 0.7159 -0.5512 -0.3307 0.4435 0.833 0.8409 0.5392 0.0467 -0.0015 -0.0011 0.0026 -0.204 -0.149 0.352 -0.073 -0.053 0.126 -0.068 -0.05 0.118 16 C 13 0.225 -0.1958 0.9545 -0.5138 0.8085 0.2869 0.8279 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1 1 1 5 6 9 9 9 6 6 6 1 1 7 7 1 1 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 -0.000015007 -0.001177882 -0.001053718 0.006128224 0.002286200 0.000421169 -0.001954921 -0.001096850 -0.001007525 0.002745974 0.003077625 0.004711025 -0.005515517 -0.003962788 -0.002869747 0.005020255 0.001117408 0.001561889 0.000744470 -0.000073386 -0.000169697 0.000072952 0.000436208 0.000588539 -0.004091540 -0.001483889 -0.002101870 -0.000936281 -0.000110446 -0.000289246 -0.032689125 0.018409471 -0.008460542 -0.014416812 -0.004802316 -0.004437790 0.003357228 0.003426542 0.001649381 0.004981209 0.000409441 -0.000795008 0.004448121 0.000043283 0.003419646 0.084123484 -0.052509629 0.102315320 -0.011343322 -0.012376971 -0.000593731 0.005635245 0.013781555 0.000692956 -0.001519427 0.000917841 0.002424051 -0.002519972 -0.000603072 0.001223118 0.027116302 0.090895677 -0.016886159 -0.047293513 -0.070751111 -0.050549380 -0.021393232 -0.002971705 -0.011185356 -0.012436731 0.021783483 -0.006012683 0.004283420 -0.005386111 -0.001818336 0.001557304 0.000104178 -0.000690922 -0.000551643 0.001087911 0.000022479 -0.007160564 0.000744508 -0.000716539 -0.004490833 0.001755143 0.000480104 0.003620405 -0.001502582 -0.000996699 0.004012230 -0.002284644 0.000728255 0.001682919 -0.001088729 0.000449527 0.005331461 0.000248906 0.001683493 -0.003432034 0.000122391 -0.000198595 0.000076865 0.000288788 0.000232791 -0.000058538 0.000219630 0.000093416 0.000365756 -0.000467716 -0.000239010 -0.002291351 0.001162733 -0.000810976 0.000356021 0.000175189 -0.000197979 0.000224960 -0.000668137 0.000324944 0.000437617 -0.000026249 -0.000468308 0.007787942 0.000850103 -0.010472288 0.102315320 0.018595448 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7595 0.7607 0.7604 0.7602 0.7606 0.7591 0.7605 0.7601 0.7611 0.7603 0.7607 0.7597 0.7600 0.7597 0.7591 0.7587 0.7589 0.7589 0.7590 0.7590 0.7588 0.7588 0.7589 0.7589 0.7590 0.7592 0.7591 0.7590 0.7591 0.7591 0.7592 0.7594 0.7594 0.7596 0.7594 0.7594 0.7594 0.7593 0.7594 0.7594 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7592 0.7593 0.7593 0.7593 0.7592 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7592 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 0.7593 open 1 1 1 -1315.24860882775 -1315.24860972307 -0.000000895317 -1315.24860978042 -0.000000057357 -1315.24860978414 -0.000000003718 -1315.24860978592 -0.000000001778 -1315.24860978606 -0.000000000136 -1315.24860978608 -0.000000000020 -1315.24860979 7 0.7593 1.303795940596e+03 -7.837213777261e+03 2.839268201199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 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. 0.7593 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H B C F F F C C C H H N N H H H C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00390 -0.00248 0.00259 -0.00256 0.00412 0.00618 -0.00032 -0.00021 0.00011 -0.00011 -0.00043 0.00037 -0.00036 -0.00008 -0.00026 0.00016 0.00006 -0.00003 0.00000 0.00001 -0.00006 -0.00009 0.00000 -0.00004 0.00005 0.15821 -0.01195 -0.05220 -0.05002 0.04229 0.04392 0.00468 -0.00569 -0.00139 0.00002 0.00082 0.00077 -0.00214 0.00002 0.00111 0.00112 0.00036 4.38697 -2.78408 2.90977 -2.87285 4.63157 6.95191 -1.43199 -0.93404 0.48764 -0.48953 -0.61613 0.41846 -1.50641 -0.32407 -1.10168 0.18287 0.06444 -0.03419 0.00475 0.03450 -0.01984 -0.02995 0.00698 -0.18107 0.22399 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AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:-1.431,-.7792,1.21;-1.4218,-1.5018,.0197;-.2086,-1.9863,-.4754;.9765,-1.7184,.2037;1.0106,-.9576,1.3864;-.2317,-.5066,1.8673;-2.3731,-.4029,1.6119;-.1926,-2.5702,-1.3992;1.9103,-2.1065,-.2149;-.2578,.0939,2.7804;2.3683,-.6109,2.1931;-2.6929,-1.777,-.7297;-3.0896,-3.0508,-.6021;-3.7086,-1.0105,-.3138;-2.5501,-1.5598,-2.0489;3.6419,-.3929,1.2369;5.7922,-.3204,.5611;5.0317,.2687,-.3982;6.8622,-.4902,.6212;5.3079,.7168,-1.3473;4.9105,-.7198,1.5453;3.7264,.2089,.0402;5.14,-1.1976,2.4079;2.907,.571,-.4754;2.2463,.444,2.8212;.0441,1.935,.0965;.8776,2.1568,.7637;-1.2755,2.3244,.6174;.4036,1.3193,-1.18;-1.3924,2.8821,1.6843;1.5661,1.0756,-1.4733;-.5993,1.0611,-1.9953;-2.3011,1.9974,-.1638;-3.5931,2.2809,.343;-4.3003,1.8934,-.3973;-3.7488,1.7821,1.3108;-3.7314,3.363,.4818;-.285,.4092,-3.2157;-1.2416,.2329,-3.7162;.3685,1.0402,-3.8349;.2211,-.5455,-3.0174;2.6708,-1.5108,2.9813; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C15H17BF3N2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:-1.431,-.7792,1.21;-1.4218,-1.5018,.0197;-.2086,-1.9863,-.4754;.9765,-1.7184,.2037;1.0106,-.9576,1.3864;-.2317,-.5066,1.8673;-2.3731,-.4029,1.6119;-.1926,-2.5702,-1.3992;1.9103,-2.1065,-.2149;-.2578,.0939,2.7804;2.3683,-.6109,2.1931;-2.6929,-1.777,-.7297;-3.0896,-3.0508,-.6021;-3.7086,-1.0105,-.3138;-2.5501,-1.5598,-2.0489;3.6419,-.3929,1.2369;5.7922,-.3204,.5611;5.0317,.2687,-.3982;6.8622,-.4902,.6212;5.3079,.7168,-1.3473;4.9105,-.7198,1.5453;3.7264,.2089,.0402;5.14,-1.1976,2.4079;2.907,.571,-.4754;2.2463,.444,2.8212;.0441,1.935,.0965;.8776,2.1568,.7637;-1.2755,2.3244,.6174;.4036,1.3193,-1.18;-1.3924,2.8821,1.6843;1.5661,1.0756,-1.4733;-.5993,1.0611,-1.9953;-2.3011,1.9974,-.1638;-3.5931,2.2809,.343;-4.3003,1.8934,-.3973;-3.7488,1.7821,1.3108;-3.7314,3.363,.4818;-.285,.4092,-3.2157;-1.2416,.2329,-3.7162;.3685,1.0402,-3.8349;.2211,-.5455,-3.0174;2.6708,-1.5108,2.9813; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "33_2COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 11 11 11 12 12 12 16 16 17 17 17 18 18 21 22 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 2 6 7 3 12 4 8 5 9 6 11 10 36 16 25 42 13 14 15 21 22 18 19 21 20 22 23 24 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3925 1.3945 1.0913 1.397 1.501 1.392 1.093 1.4066 1.0945 1.4064 1.6169 1.0932 2.5995 1.6075 1.2338 1.2339 1.3402 1.3387 1.3446 1.3459 1.3421 1.3586 1.0851 1.3804 1.0853 1.3783 1.0124 1.0336 1.0905 1.4712 1.462 1.2095 1.33 1.2234 1.3181 1.4188 1.4166 1.0946 1.0998 1.0997 1.0939 1.0994 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 5 5 16 16 25 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 27 27 28 26 26 30 26 26 31 29 28 33 33 33 35 35 36 7 32 32 32 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 26 26 26 28 28 28 29 29 29 32 33 34 34 34 34 34 34 36 38 38 38 38 38 38 6 7 7 3 12 12 4 8 8 5 9 9 6 11 11 5 10 10 36 16 25 42 25 42 42 13 14 15 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 28 29 29 30 33 33 31 32 32 38 34 35 36 37 36 37 37 34 39 40 41 40 41 41 119.9146 119.9647 120.098 119.2497 121.0844 119.6637 119.9834 119.8395 120.1761 122.3363 118.1361 119.5214 116.0783 123.7633 120.1539 122.3934 118.7228 118.8755 134.7508 113.4279 110.7494 111.604 105.3808 106.5406 108.8175 112.1706 112.482 111.727 106.8658 106.1675 107.0316 125.2781 129.8699 104.7119 131.2209 105.7457 123.0321 130.8536 106.6599 122.4859 111.6152 121.5707 126.8138 111.2649 123.5011 125.2333 114.5264 115.5851 129.8808 121.4032 114.7453 123.8446 121.796 115.8111 122.3878 116.9709 116.3578 106.051 110.6786 110.9021 110.0663 110.634 108.508 114.0945 105.8969 110.6345 110.2433 110.7738 110.206 109.0607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 6 6 7 7 2 2 7 7 2 6 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 1 5 5 25 25 42 42 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 27 27 29 29 27 27 28 28 26 30 26 31 29 29 29 28 28 28 33 35 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 26 26 26 26 26 26 26 26 28 28 29 29 32 32 32 33 33 33 34 34 34 2 2 2 2 6 6 6 6 7 7 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 36 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 33 33 32 32 38 38 38 34 34 34 36 36 36 3 12 3 12 5 10 5 10 36 36 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 1 10 1 10 16 25 42 16 25 42 34 21 22 21 22 21 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 30 33 30 33 31 32 31 32 34 34 38 38 39 40 41 35 36 37 7 7 7 2.2771 -178.2689 -179.4533 0.0007 -1.1863 177.7561 -179.4536 -0.5111 -88.9795 89.2869 -1.4766 178.8891 179.0616 -0.5727 -105.7351 14.7757 135.1832 73.7166 -165.7725 -45.365 -0.471 -179.5635 179.1621 0.0695 1.5314 -179.2494 -179.3883 -0.169 -0.7026 -179.6435 -179.952 1.1071 34.5119 152.7591 -85.8403 -146.2991 -28.0519 93.3487 27.0488 -146.4289 38.5487 92.2621 -82.7604 -23.2482 161.7293 -175.5519 4.2561 0.5002 -179.6918 175.4444 -4.8564 -0.356 179.3432 0.0691 179.7951 -179.5102 0.2159 -0.4566 179.7477 179.9209 0.1252 0.0865 -179.6064 179.8409 0.148 2.1928 -176.8877 -176.7418 4.1778 -0.1759 -179.3706 178.7494 -0.4453 176.179 -2.876 -177.2693 3.5412 176.7264 -63.1871 57.53 -176.6504 -57.2964 63.1906 -28.0642 88.8403 -149.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00079 0.00103 0.00142 0.00340 0.00412 0.00585 0.00788 0.00896 0.00974 0.01070 0.01228 0.01287 0.01409 0.01602 0.01780 0.01870 0.01988 0.02181 0.02303 0.02384 0.02573 0.02792 0.02981 0.03289 0.03359 0.03762 0.04320 0.04557 0.05610 0.05710 0.06229 0.06620 0.07042 0.07364 0.07654 0.08157 0.08393 0.09092 0.09696 0.09923 0.10506 0.10755 0.10827 0.11167 0.11283 0.11697 0.11973 0.12549 0.13400 0.13527 0.14091 0.14176 0.14848 0.15906 0.15983 0.18045 0.18483 0.18723 0.19011 0.19169 0.19327 0.19394 0.20452 0.20615 0.20700 0.20910 0.20999 0.23266 0.23849 0.24381 0.24768 0.25031 0.25889 0.26093 0.27145 0.28049 0.28249 0.29717 0.30735 0.34120 0.34458 0.34598 0.34952 0.35247 0.35416 0.35832 0.36055 0.36213 0.36273 0.36298 0.36940 0.37319 0.37370 0.37942 0.38141 0.38395 0.38442 0.38548 0.40437 0.41196 0.42486 0.42950 0.44528 0.45236 0.46797 0.47688 0.48382 0.48513 0.48966 0.49489 0.52543 0.54072 0.55744 0.60087 0.60190 0.84924 0.90467 2.48433 8.17114 Angle between quadratic step and forces= 81.97 degrees. 1 2 0.00038019 0.00000057 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.63146 2.63530 2.06218 2.63989 2.83657 2.63049 2.06542 2.65814 2.06822 2.65770 3.05548 2.06576 4.91241 3.03774 2.33148 2.33178 2.53257 2.52983 2.54086 2.54334 2.53620 2.56744 2.05045 2.60857 2.05085 2.60461 1.91316 1.95323 2.06074 2.78011 2.76285 2.28571 2.51329 2.31198 2.49083 2.68122 2.67694 2.06857 2.07832 2.07811 2.06722 2.07752 2.07617 2.09291 2.09378 2.09611 2.08130 2.11332 2.08853 2.09411 2.09159 2.09747 2.13517 2.06186 2.08604 2.02595 2.16008 2.09708 2.13617 2.07210 2.07477 2.35184 1.97969 1.93294 1.94786 1.83924 1.85948 1.89922 1.95775 1.96318 1.95000 1.86516 1.85297 1.86805 2.18652 2.26666 1.82757 2.29024 1.84561 2.14731 2.28383 1.86157 2.13778 1.94805 2.12181 2.21332 1.94194 2.15550 2.18573 1.99886 2.01734 2.26685 2.11888 2.00268 2.16150 2.12574 2.02128 2.13607 2.04153 2.03083 1.85094 1.93171 1.93561 1.92102 1.93093 1.89382 1.99132 1.84825 1.93094 1.92411 1.93337 1.92346 1.90347 0.03974 -3.11138 -3.13205 0.00001 -0.02071 3.10243 -3.13206 -0.00892 -1.55298 1.55835 -0.02577 3.12220 3.12521 -0.01000 -1.84543 0.25789 2.35939 1.28660 -2.89328 -0.79177 -0.00822 -3.13398 3.12697 0.00121 0.02673 -3.12849 -3.13092 -0.00295 -0.01226 -3.13537 -3.14076 0.01932 0.60235 2.66615 -1.49820 -2.55340 -0.48960 1.62924 0.47209 -2.55567 0.67280 1.61028 -1.44444 -0.40576 2.82271 -3.06396 0.07428 0.00873 -3.13621 3.06208 -0.08476 -0.00621 3.13013 0.00121 3.13802 -3.13304 0.00377 -0.00797 3.13719 3.14021 0.00218 0.00151 -3.13472 3.13882 0.00258 0.03827 -3.08727 -3.08473 0.07292 -0.00307 -3.13061 3.11977 -0.00777 3.07490 -0.05020 -3.09393 0.06181 3.08446 -1.10282 1.00409 -3.08313 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0.00066 0.00062 -0.00084 -0.00082 -0.00080 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00094 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00008 0.00001 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00011 -0.00008 -0.00016 0.00002 -0.00001 0.00007 0.00004 -0.00044 -0.00049 0.00000 0.00002 0.00008 0.00010 0.00058 0.00055 0.00056 0.00050 0.00047 0.00048 0.00004 0.00002 0.00002 -0.00000 -0.00005 0.00001 -0.00003 0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00041 -0.00043 -0.00043 -0.00035 -0.00037 -0.00038 0.00095 0.00042 0.00045 0.00045 0.00048 0.00044 0.00046 0.00002 -0.00001 -0.00000 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00017 -0.00011 -0.00021 -0.00015 -0.00015 -0.00016 -0.00011 -0.00011 -0.00033 -0.00027 0.00005 0.00004 -0.00008 -0.00007 -0.00008 0.00063 0.00066 0.00062 -0.00084 -0.00082 -0.00080 2.63147 2.63529 2.06218 2.63988 2.83657 2.63049 2.06542 2.65813 2.06822 2.65771 3.05548 2.06576 4.91147 3.03774 2.33149 2.33177 2.53257 2.52984 2.54085 2.54333 2.53620 2.56744 2.05045 2.60857 2.05085 2.60461 1.91316 1.95323 2.06074 2.78011 2.76285 2.28571 2.51329 2.31198 2.49084 2.68122 2.67693 2.06857 2.07832 2.07811 2.06722 2.07752 2.07617 2.09290 2.09380 2.09609 2.08130 2.11332 2.08852 2.09411 2.09159 2.09747 2.13517 2.06185 2.08606 2.02595 2.16009 2.09707 2.13618 2.07211 2.07476 2.35179 1.97967 1.93293 1.94786 1.83924 1.85952 1.89922 1.95775 1.96318 1.95001 1.86514 1.85299 1.86806 2.18657 2.26660 1.82757 2.29024 1.84561 2.14731 2.28383 1.86156 2.13779 1.94805 2.12181 2.21331 1.94194 2.15548 2.18575 1.99887 2.01733 2.26685 2.11889 2.00268 2.16150 2.12575 2.02128 2.13607 2.04153 2.03083 1.85097 1.93163 1.93561 1.92106 1.93091 1.89383 1.99140 1.84826 1.93094 1.92411 1.93337 1.92345 1.90346 0.03971 -3.11149 -3.13213 -0.00015 -0.02068 3.10242 -3.13199 -0.00888 -1.55343 1.55786 -0.02577 3.12223 3.12530 -0.00989 -1.84485 0.25844 2.35995 1.28709 -2.89281 -0.79129 -0.00818 -3.13396 3.12699 0.00121 0.02668 -3.12849 -3.13094 -0.00292 -0.01225 -3.13533 -3.14079 0.01932 0.60194 2.66572 -1.49863 -2.55375 -0.48997 1.62886 0.47304 -2.55524 0.67325 1.61072 -1.44397 -0.40532 2.82317 -3.06394 0.07427 0.00873 -3.13625 3.06207 -0.08480 -0.00621 3.13011 0.00121 3.13801 -3.13303 0.00377 -0.00797 3.13722 3.14022 0.00223 0.00150 -3.13470 3.13880 0.00259 0.03810 -3.08738 -3.08494 0.07276 -0.00322 -3.13077 3.11966 -0.00789 3.07458 -0.05046 -3.09389 0.06185 3.08438 -1.10290 1.00401 -3.08250 -0.99935 1.10351 -0.49065 1.54974 -2.61823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001673 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.217375e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 7 11 11 11 12 12 12 16 16 17 17 17 18 18 21 22 26 26 26 28 28 29 29 32 33 34 34 34 38 38 38 2 6 7 3 12 4 8 5 9 6 11 10 36 16 25 42 13 14 15 21 22 18 19 21 20 22 23 24 27 28 29 30 33 31 32 38 34 35 36 37 39 40 41 1.3925 1.3945 1.0913 1.397 1.501 1.392 1.093 1.4066 1.0945 1.4064 1.6169 1.0932 2.5995 1.6075 1.2338 1.2339 1.3402 1.3387 1.3446 1.3459 1.3421 1.3586 1.0851 1.3804 1.0853 1.3783 1.0124 1.0336 1.0905 1.4712 1.462 1.2095 1.33 1.2234 1.3181 1.4188 1.4166 1.0946 1.0998 1.0997 1.0939 1.0994 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 5 5 5 16 16 25 2 2 2 13 13 14 11 11 21 18 18 19 17 17 20 16 16 17 16 16 18 27 27 28 26 26 30 26 26 31 29 28 33 33 33 35 35 36 7 32 32 32 39 39 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 26 26 26 28 28 28 29 29 29 32 33 34 34 34 34 34 34 36 38 38 38 38 38 38 6 7 7 3 12 12 4 8 8 5 9 9 6 11 11 5 10 10 36 16 25 42 25 42 42 13 14 15 14 15 15 21 22 22 19 21 21 20 22 22 17 23 23 18 24 24 28 29 29 30 33 33 31 32 32 38 34 35 36 37 36 37 37 34 39 40 41 40 41 41 119.9146 119.9647 120.098 119.2497 121.0844 119.6637 119.9834 119.8395 120.1761 122.3363 118.1361 119.5214 116.0783 123.7633 120.1539 122.3934 118.7228 118.8755 134.7508 113.4279 110.7494 111.604 105.3808 106.5406 108.8175 112.1706 112.482 111.727 106.8658 106.1675 107.0316 125.2781 129.8699 104.7119 131.2209 105.7457 123.0321 130.8536 106.6599 122.4859 111.6152 121.5707 126.8138 111.2649 123.5011 125.2333 114.5264 115.5851 129.8808 121.4032 114.7453 123.8446 121.796 115.8111 122.3878 116.9709 116.3578 106.051 110.6786 110.9021 110.0663 110.634 108.508 114.0945 105.8969 110.6345 110.2433 110.7738 110.206 109.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 2 2 7 7 2 6 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 11 11 4 4 4 6 6 6 1 5 5 25 25 42 42 11 11 22 22 11 11 21 21 19 19 21 21 18 18 19 19 17 17 20 20 27 27 29 29 27 27 28 28 26 30 26 31 29 29 29 28 28 28 33 35 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 26 26 26 26 26 26 26 26 28 28 29 29 32 32 32 33 33 33 34 34 2 2 2 2 6 6 6 6 7 7 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 36 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 28 28 28 28 29 29 29 29 33 33 32 32 38 38 38 34 34 34 36 36 3 12 3 12 5 10 5 10 36 36 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 11 6 11 1 10 1 10 16 25 42 16 25 42 34 21 22 21 22 21 22 17 23 17 23 18 24 18 24 20 22 20 22 16 23 16 23 16 24 16 24 30 33 30 33 31 32 31 32 34 34 38 38 39 40 41 35 36 37 7 7 2.2771 -178.2689 -179.4533 0.0007 -1.1863 177.7561 -179.4536 -0.5111 -88.9795 89.2869 -1.4766 178.8891 179.0616 -0.5727 -105.7351 14.7757 135.1832 73.7166 -165.7725 -45.365 -0.471 -179.5635 179.1621 0.0695 1.5314 -179.2494 -179.3883 -0.169 -0.7026 -179.6435 -179.952 1.1071 34.5119 152.7591 -85.8403 -146.2991 -28.0519 93.3487 27.0488 -146.4289 38.5487 92.2621 -82.7604 -23.2482 161.7293 -175.5519 4.2561 0.5002 -179.6918 175.4444 -4.8564 -0.356 179.3432 0.0691 179.7951 -179.5102 0.2159 -0.4566 179.7477 179.9209 0.1252 0.0865 -179.6064 179.8409 0.148 2.1928 -176.8877 -176.7418 4.1778 -0.1759 -179.3706 178.7494 -0.4453 176.179 -2.876 -177.2693 3.5412 176.7264 -63.1871 57.53 -176.6504 -57.2964 63.1906 -28.0642 88.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 460 A 435 A 435 744 460 93 92 2378.9392453144 42 42 42 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 -0.0382196348 0.000000 1.392507 0.000000 2.406576 1.396971 0.000000 2.773212 2.415114 1.391993 0.000000 2.454405 2.842617 2.451711 1.406628 0.000000 1.394540 2.412614 2.770998 2.386595 1.406393 0.000000 1.091257 2.155894 3.398378 3.864433 3.436300 2.159141 0.000000 3.398382 2.159992 1.092975 2.159108 3.436187 3.863957 4.303334 0.000000 3.867327 3.394647 2.138297 1.094454 2.166471 3.388746 4.958583 2.457580 0.000000 2.145913 3.394544 3.863925 3.383383 2.158188 1.093154 2.467181 4.956888 4.302839 0.000000 3.927998 4.458933 3.956382 2.668509 1.616889 2.622369 4.781449 4.827123 2.871387 2.781732 0.000000 2.520037 1.501049 2.506042 3.786807 4.343428 3.796903 2.733784 2.707252 4.643670 4.663829 5.959746 0.000000 3.345879 2.359556 3.073933 4.354091 5.014676 4.553990 3.525103 3.042864 5.103016 5.417526 6.599580 1.340180 0.000000 2.750079 2.362665 3.637054 4.766514 5.016380 4.135240 2.420920 3.996677 5.725686 4.764646 6.585794 1.338731 2.151593 0.000000 3.532938 2.356958 2.853079 4.187645 4.984143 4.671270 3.843297 2.645916 4.853598 5.595644 6.563892 1.344563 2.146493 2.157427 0.000000 5.087653 5.324709 4.505290 3.150964 2.695406 3.926228 6.026774 5.137389 2.835926 4.222257 1.607503 6.775980 7.467234 7.537661 7.106227 0.000000 7.266772 7.330144 6.313481 5.027217 4.893988 6.166706 8.233131 6.687469 4.342979 6.457534 3.804077 8.705534 9.364552 9.565964 8.828485 2.255135 0.000000 6.741698 6.705006 5.705465 4.555799 4.567059 5.782483 7.702198 6.029462 3.926599 6.173606 3.818701 7.997834 8.775888 8.833835 7.971908 2.245601 1.358630 0.000000 8.319092 8.367223 7.310154 6.026958 5.919942 7.202542 9.288781 7.627514 5.275703 7.463114 4.762437 9.735640 10.348536 10.624868 9.842007 3.280061 1.085053 2.228471 0.000000 7.361334 7.216577 6.204725 5.205386 5.361256 6.520511 8.307156 6.407927 4.560297 6.957224 4.789398 8.403182 9.234014 9.238410 8.211075 3.268743 2.225459 1.085264 2.783547 0.000000 6.350633 6.560279 5.647385 4.274705 3.910417 5.156695 7.290879 6.175382 3.744634 5.375810 2.625737 8.006630 8.605027 8.822143 8.323702 1.345877 1.380397 2.183861 2.171581 3.254081 0.000000 5.379845 5.424999 4.535321 3.361958 3.247815 4.417741 6.328417 5.015319 2.953663 4.836905 2.674194 6.763468 7.582587 7.542625 6.847354 1.342097 2.195292 1.378302 3.264954 2.164326 2.128394 0.000000 6.692369 6.989515 6.127269 4.739619 4.260666 5.442856 7.596880 6.694346 4.258644 5.562636 2.841258 8.457862 8.956600 9.259620 8.895570 2.064721 2.145990 3.167975 2.580421 4.218364 1.012399 3.095546 0.000000 4.845716 4.824917 4.030732 3.070663 3.065751 4.062083 5.760650 4.508623 2.868791 4.565487 2.967771 6.077591 7.006585 6.803903 6.065921 2.097833 3.192748 2.147511 4.239421 2.558475 3.124666 1.033606 4.053070 0.000000 4.196935 5.008924 4.774963 3.624789 2.355844 2.820221 4.849611 5.731034 3.979394 2.528756 1.233768 6.475929 7.239047 6.885066 7.123022 2.271193 4.273866 4.260765 5.198025 5.179225 3.175003 3.159083 3.352482 3.364521 0.000000 3.283609 3.737133 3.970801 3.772013 3.311320 3.028721 3.688541 4.752846 4.462429 3.268707 4.034774 4.685380 5.930068 4.788148 4.852335 4.434430 6.192278 5.281847 7.255645 5.592515 5.729731 4.067186 6.412823 3.222392 3.807505 0.000000 3.761442 4.384772 4.458759 3.916690 3.178797 3.089020 4.223629 5.307340 4.494424 3.100318 3.453348 5.518520 6.687529 5.676766 5.785520 3.790312 5.507404 4.708696 6.545450 5.114444 5.015053 3.526103 5.667762 2.858072 3.006739 1.090494 0.000000 3.163456 3.875388 4.573246 4.646198 4.072973 3.265961 3.103591 5.403377 5.520436 3.269543 4.937255 4.543729 5.802650 4.231802 4.880578 5.652349 7.546640 6.711100 8.610773 7.055905 6.956732 5.461475 7.534563 4.664986 4.560283 1.471172 2.164592 0.000000 3.671639 3.567916 3.434870 3.386795 3.484034 3.608785 4.297809 3.941042 3.864899 4.198065 4.354643 4.402150 5.624446 4.805057 4.215265 4.388523 5.895518 4.809778 6.944936 4.943938 5.647765 3.709777 6.452947 2.706137 4.491183 1.462038 2.168818 2.657102 0.000000 3.692049 4.689398 5.455892 5.382235 4.539409 3.586623 3.429055 6.377689 6.277021 3.203594 5.157804 5.406119 6.580814 4.950642 5.916645 6.022502 7.945879 7.241296 8.980080 7.666378 7.260901 6.004262 7.735634 5.337632 4.525178 2.341311 2.554703 1.209546 3.724513 0.000000 4.429737 4.218978 3.677085 3.311568 3.552481 4.110376 5.217526 4.048516 3.439149 4.731248 4.114627 5.179798 6.281878 5.789559 4.921339 3.716236 4.893657 3.717144 5.906578 3.761013 4.849811 2.776440 5.744882 1.745972 4.393664 2.349326 2.578217 3.742385 1.223450 4.689007 0.000000 3.788371 3.362297 3.427720 3.878718 4.254679 4.184799 4.278069 3.702295 4.416045 4.884638 5.398578 3.747002 5.005009 4.097135 3.267597 5.527108 7.021090 5.906507 8.057751 5.952562 6.787179 4.856034 7.578212 3.852847 5.628214 2.356492 3.315698 2.979816 1.318091 4.181447 2.227505 0.000000 3.217646 3.612618 4.510526 4.968351 4.701226 3.831109 2.986583 5.180208 5.880468 4.057896 5.844715 3.836651 5.128140 3.324243 4.033449 6.557002 8.449800 7.537431 9.527342 7.806184 7.893750 6.290492 8.496507 5.408826 5.656981 2.360342 3.315032 1.329977 2.967786 2.241364 4.185646 2.669659 0.000000 3.845847 4.373583 5.507589 6.074179 5.724555 4.625253 3.209587 6.175129 7.060345 4.674249 6.879242 4.292766 5.438179 3.358223 4.643247 7.764947 9.741650 8.887435 10.819948 9.194108 9.097388 7.613163 9.624521 6.770906 6.604135 3.661921 4.492190 2.334188 4.383863 2.646433 5.600867 3.989821 1.416574 0.000000 4.237835 4.470760 5.639191 6.422770 6.286133 5.238552 3.608906 6.148310 7.389518 5.447779 7.579724 4.020778 5.094456 2.964748 4.209030 8.424803 10.376885 9.472431 11.459587 9.726494 9.769491 8.213236 10.321986 7.328060 7.437584 4.372556 5.313007 3.219405 4.803080 3.710280 6.020140 4.116333 2.015539 1.094638 0.000000 3.455823 4.226839 5.470289 5.983977 5.492123 4.232974 2.599534 6.239655 7.033823 4.146955 6.627514 4.236259 5.239345 3.230978 4.887976 7.704491 9.798679 9.072413 10.873503 9.498618 9.016598 7.743884 9.438925 6.996904 6.325594 3.985440 4.673669 2.625247 4.864217 2.627159 6.041413 4.622695 2.077631 1.099802 1.798311 0.000000 4.793717 5.405021 6.476180 6.932709 6.478580 5.398277 4.159846 7.159894 7.888574 5.294989 7.478419 5.382003 6.536322 4.445274 5.659792 8.309205 10.211440 9.334946 11.273491 9.594604 9.616848 8.109363 10.159265 7.264956 7.051692 4.054847 4.772538 2.669885 4.902698 2.673596 6.092468 4.609195 2.080276 1.099688 1.804425 1.785138 0.000000 4.723554 3.925822 3.640574 4.220296 4.972506 5.165157 5.322211 3.490749 4.489225 6.004495 6.110300 4.093675 5.164146 4.707191 3.220077 5.990803 7.192362 6.018770 8.161774 5.904721 7.136931 5.170353 7.977323 4.210054 6.546220 3.661517 4.499043 4.397904 2.333849 5.599239 2.628085 1.418840 3.987598 5.206852 5.125364 5.862735 5.854370 0.000000 5.032621 4.122936 4.061385 4.908537 5.703150 5.722132 5.483951 3.785036 5.259900 6.572193 6.975902 3.881436 4.888297 4.382757 2.775921 6.983808 8.250879 7.096825 9.220028 6.981499 8.151082 6.228350 8.959691 5.275252 7.412677 4.368819 5.316211 4.812024 3.212449 6.017187 3.691109 2.014954 4.105564 5.118724 4.809235 5.827239 5.798248 1.093924 0.000000 5.656723 4.952244 4.558412 4.928484 5.627137 5.938674 6.266335 4.391198 5.038159 6.711931 6.562124 5.191504 6.256667 5.764227 4.297433 6.204146 7.112874 5.843891 8.022939 5.539813 7.257679 5.194478 8.169878 4.236771 6.941520 4.044894 4.759480 4.916749 2.669779 6.079021 2.648116 2.078734 4.638932 5.889705 5.860318 6.631764 6.390452 1.099379 1.805104 0.000000 4.544702 3.582935 2.953355 3.510241 4.492868 4.905798 5.308581 2.624711 3.625433 5.852583 5.635893 3.904114 4.803232 4.792551 3.105858 5.461090 6.625213 5.537541 7.572764 5.500635 6.545124 4.712179 7.352134 3.862906 6.258522 3.984983 4.693598 4.867010 2.624302 6.038018 2.611735 2.073376 4.579379 5.816310 5.766911 6.317525 6.568329 1.098660 1.798319 1.790133 0.000000 4.527363 5.051755 4.523910 3.260119 2.367713 3.267026 5.342608 5.339445 3.339005 3.345393 1.233924 6.527763 6.956572 7.197511 7.249969 2.288240 4.125275 4.490228 4.917334 5.536567 2.775676 3.566756 2.554247 4.042056 2.006701 5.205300 4.645912 5.989170 5.519540 6.122827 5.268135 6.486477 6.849638 7.782916 8.461650 7.405714 8.425494 7.129248 7.950091 7.633366 6.551073 0.000000 C15H17BF3N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:1.2758,-.4842,-1.597;1.458,-1.3988,-.5629;.34,-1.9898,.0306;-.939,-1.6392,-.3923;-1.1625,-.6894,-1.4054;-.0136,-.133,-1.9956;2.1412,-.0223,-2.0749;.4725,-2.7226,.8307;-1.7935,-2.1155,.0985;-.1344,.6145,-2.7841;-2.6323,-.2437,-1.9109;2.8333,-1.7665,-.0868;3.199,-2.9899,-.4936;3.7704,-.9158,-.5231;2.9082,-1.7803,1.2556;-3.7322,-.2225,-.7388;-5.7433,-.3184,.277;-4.8343,.1172,1.188;-6.8094,-.5015,.3619;-4.9503,.3905,2.2319;-5.0353,-.523,-.8902;-3.6181,.1647,.5411;-5.4041,-.8525,-1.7736;-2.7243,.4536,.9723;-2.6103,.9053,-2.3598;.0123,1.9643,.1893;-.918,2.276,-.2867;1.2307,2.4686,-.4628;-.1368,1.1319,1.382;1.1743,3.2023,-1.4227;-1.2368,.8136,1.8126;.9847,.7632,1.9683;2.3686,2.0385,.0748;3.5619,2.4355,-.5773;4.3788,1.9451,-.0385;3.5558,2.1125,-1.6286;3.6798,3.5285,-.5486;.8711,-.0942,3.093;1.8958,-.3298,3.3949;.3296,.4062,3.9085;.3358,-1.0133,2.8179;-3.0626,-1.0034,-2.7828; 0.3385550 0.1503943 0.1377735 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= 455 455 455 455 455 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1315.24860978609 -1315.24860979 1 0.7593 1.303795940931e+03 -7.837213763671e+03 2.839268187275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 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. 0.7593 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12727 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 2.15D+02 4.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 2.97D+01 7.68D-01. 126 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.47D-01 2.41D-01. 126 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.44D-02 1.42D-02. 126 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 2.20D-04 2.09D-03. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.13D-06 1.60D-04. 126 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.71D-08 1.16D-05. 75 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 1.54D-10 1.22D-06. 16 vectors produced by pass 8 Test12= 6.34D-14 1.00D-09 XBig12= 1.41D-12 6.69D-08. 3 vectors produced by pass 9 Test12= 6.34D-14 1.00D-09 XBig12= 1.44D-14 9.17D-09. 1 vectors produced by pass 10 Test12= 6.34D-14 1.00D-09 XBig12= 2.88D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 977 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.72 Bohr**3. 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AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:-1.431,-.7792,1.21;-1.4218,-1.5018,.0197;-.2086,-1.9863,-.4754;.9765,-1.7184,.2037;1.0106,-.9576,1.3864;-.2317,-.5066,1.8673;-2.3731,-.4029,1.6119;-.1926,-2.5702,-1.3992;1.9103,-2.1065,-.2149;-.2578,.0939,2.7804;2.3683,-.6109,2.1931;-2.6929,-1.777,-.7297;-3.0896,-3.0508,-.6021;-3.7086,-1.0105,-.3138;-2.5501,-1.5598,-2.0489;3.6419,-.3929,1.2369;5.7922,-.3204,.5611;5.0317,.2687,-.3982;6.8622,-.4902,.6212;5.3079,.7168,-1.3473;4.9105,-.7198,1.5453;3.7264,.2089,.0402;5.14,-1.1976,2.4079;2.907,.571,-.4754;2.2463,.444,2.8212;.0441,1.935,.0965;.8776,2.1568,.7637;-1.2755,2.3244,.6174;.4036,1.3193,-1.18;-1.3924,2.8821,1.6843;1.5661,1.0756,-1.4733;-.5993,1.0611,-1.9953;-2.3011,1.9974,-.1638;-3.5931,2.2809,.343;-4.3003,1.8934,-.3973;-3.7488,1.7821,1.3108;-3.7314,3.363,.4818;-.285,.4092,-3.2157;-1.2416,.2329,-3.7162;.3685,1.0402,-3.8349;.2211,-.5455,-3.0174;2.6708,-1.5108,2.9813; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C15H17BF3N2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:-1.431,-.7792,1.21;-1.4218,-1.5018,.0197;-.2086,-1.9863,-.4754;.9765,-1.7184,.2037;1.0106,-.9576,1.3864;-.2317,-.5066,1.8673;-2.3731,-.4029,1.6119;-.1926,-2.5702,-1.3992;1.9103,-2.1065,-.2149;-.2578,.0939,2.7804;2.3683,-.6109,2.1931;-2.6929,-1.777,-.7297;-3.0896,-3.0508,-.6021;-3.7086,-1.0105,-.3138;-2.5501,-1.5598,-2.0489;3.6419,-.3929,1.2369;5.7922,-.3204,.5611;5.0317,.2687,-.3982;6.8622,-.4902,.6212;5.3079,.7168,-1.3473;4.9105,-.7198,1.5453;3.7264,.2089,.0402;5.14,-1.1976,2.4079;2.907,.571,-.4754;2.2463,.444,2.8212;.0441,1.935,.0965;.8776,2.1568,.7637;-1.2755,2.3244,.6174;.4036,1.3193,-1.18;-1.3924,2.8821,1.6843;1.5661,1.0756,-1.4733;-.5993,1.0611,-1.9953;-2.3011,1.9974,-.1638;-3.5931,2.2809,.343;-4.3003,1.8934,-.3973;-3.7488,1.7821,1.3108;-3.7314,3.363,.4818;-.285,.4092,-3.2157;-1.2416,.2329,-3.7162;.3685,1.0402,-3.8349;.2211,-.5455,-3.0174;2.6708,-1.5108,2.9813; chk=33_2COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 1 1 1 1 11 12 19 19 19 12 12 12 1 1 14 14 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3 0 1 1 1 0 0 0 1 1 2 2 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "33_2COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1155 A 1013 A 1013 1564 1155 93 92 2378.9392453144 42 42 42 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 -0.0382196348 0.000000 1.392507 0.000000 2.406576 1.396971 0.000000 2.773212 2.415114 1.391993 0.000000 2.454405 2.842617 2.451711 1.406628 0.000000 1.394540 2.412614 2.770998 2.386595 1.406393 0.000000 1.091257 2.155894 3.398378 3.864433 3.436300 2.159141 0.000000 3.398382 2.159992 1.092975 2.159108 3.436187 3.863957 4.303334 0.000000 3.867327 3.394647 2.138297 1.094454 2.166471 3.388746 4.958583 2.457580 0.000000 2.145913 3.394544 3.863925 3.383383 2.158188 1.093154 2.467181 4.956888 4.302839 0.000000 3.927998 4.458933 3.956382 2.668509 1.616889 2.622369 4.781449 4.827123 2.871387 2.781732 0.000000 2.520037 1.501049 2.506042 3.786807 4.343428 3.796903 2.733784 2.707252 4.643670 4.663829 5.959746 0.000000 3.345879 2.359556 3.073933 4.354091 5.014676 4.553990 3.525103 3.042864 5.103016 5.417526 6.599580 1.340180 0.000000 2.750079 2.362665 3.637054 4.766514 5.016380 4.135240 2.420920 3.996677 5.725686 4.764646 6.585794 1.338731 2.151593 0.000000 3.532938 2.356958 2.853079 4.187645 4.984143 4.671270 3.843297 2.645916 4.853598 5.595644 6.563892 1.344563 2.146493 2.157427 0.000000 5.087653 5.324709 4.505290 3.150964 2.695406 3.926228 6.026774 5.137389 2.835926 4.222257 1.607503 6.775980 7.467234 7.537661 7.106227 0.000000 7.266772 7.330144 6.313481 5.027217 4.893988 6.166706 8.233131 6.687469 4.342979 6.457534 3.804077 8.705534 9.364552 9.565964 8.828485 2.255135 0.000000 6.741698 6.705006 5.705465 4.555799 4.567059 5.782483 7.702198 6.029462 3.926599 6.173606 3.818701 7.997834 8.775888 8.833835 7.971908 2.245601 1.358630 0.000000 8.319092 8.367223 7.310154 6.026958 5.919942 7.202542 9.288781 7.627514 5.275703 7.463114 4.762437 9.735640 10.348536 10.624868 9.842007 3.280061 1.085053 2.228471 0.000000 7.361334 7.216577 6.204725 5.205386 5.361256 6.520511 8.307156 6.407927 4.560297 6.957224 4.789398 8.403182 9.234014 9.238410 8.211075 3.268743 2.225459 1.085264 2.783547 0.000000 6.350633 6.560279 5.647385 4.274705 3.910417 5.156695 7.290879 6.175382 3.744634 5.375810 2.625737 8.006630 8.605027 8.822143 8.323702 1.345877 1.380397 2.183861 2.171581 3.254081 0.000000 5.379845 5.424999 4.535321 3.361958 3.247815 4.417741 6.328417 5.015319 2.953663 4.836905 2.674194 6.763468 7.582587 7.542625 6.847354 1.342097 2.195292 1.378302 3.264954 2.164326 2.128394 0.000000 6.692369 6.989515 6.127269 4.739619 4.260666 5.442856 7.596880 6.694346 4.258644 5.562636 2.841258 8.457862 8.956600 9.259620 8.895570 2.064721 2.145990 3.167975 2.580421 4.218364 1.012399 3.095546 0.000000 4.845716 4.824917 4.030732 3.070663 3.065751 4.062083 5.760650 4.508623 2.868791 4.565487 2.967771 6.077591 7.006585 6.803903 6.065921 2.097833 3.192748 2.147511 4.239421 2.558475 3.124666 1.033606 4.053070 0.000000 4.196935 5.008924 4.774963 3.624789 2.355844 2.820221 4.849611 5.731034 3.979394 2.528756 1.233768 6.475929 7.239047 6.885066 7.123022 2.271193 4.273866 4.260765 5.198025 5.179225 3.175003 3.159083 3.352482 3.364521 0.000000 3.283609 3.737133 3.970801 3.772013 3.311320 3.028721 3.688541 4.752846 4.462429 3.268707 4.034774 4.685380 5.930068 4.788148 4.852335 4.434430 6.192278 5.281847 7.255645 5.592515 5.729731 4.067186 6.412823 3.222392 3.807505 0.000000 3.761442 4.384772 4.458759 3.916690 3.178797 3.089020 4.223629 5.307340 4.494424 3.100318 3.453348 5.518520 6.687529 5.676766 5.785520 3.790312 5.507404 4.708696 6.545450 5.114444 5.015053 3.526103 5.667762 2.858072 3.006739 1.090494 0.000000 3.163456 3.875388 4.573246 4.646198 4.072973 3.265961 3.103591 5.403377 5.520436 3.269543 4.937255 4.543729 5.802650 4.231802 4.880578 5.652349 7.546640 6.711100 8.610773 7.055905 6.956732 5.461475 7.534563 4.664986 4.560283 1.471172 2.164592 0.000000 3.671639 3.567916 3.434870 3.386795 3.484034 3.608785 4.297809 3.941042 3.864899 4.198065 4.354643 4.402150 5.624446 4.805057 4.215265 4.388523 5.895518 4.809778 6.944936 4.943938 5.647765 3.709777 6.452947 2.706137 4.491183 1.462038 2.168818 2.657102 0.000000 3.692049 4.689398 5.455892 5.382235 4.539409 3.586623 3.429055 6.377689 6.277021 3.203594 5.157804 5.406119 6.580814 4.950642 5.916645 6.022502 7.945879 7.241296 8.980080 7.666378 7.260901 6.004262 7.735634 5.337632 4.525178 2.341311 2.554703 1.209546 3.724513 0.000000 4.429737 4.218978 3.677085 3.311568 3.552481 4.110376 5.217526 4.048516 3.439149 4.731248 4.114627 5.179798 6.281878 5.789559 4.921339 3.716236 4.893657 3.717144 5.906578 3.761013 4.849811 2.776440 5.744882 1.745972 4.393664 2.349326 2.578217 3.742385 1.223450 4.689007 0.000000 3.788371 3.362297 3.427720 3.878718 4.254679 4.184799 4.278069 3.702295 4.416045 4.884638 5.398578 3.747002 5.005009 4.097135 3.267597 5.527108 7.021090 5.906507 8.057751 5.952562 6.787179 4.856034 7.578212 3.852847 5.628214 2.356492 3.315698 2.979816 1.318091 4.181447 2.227505 0.000000 3.217646 3.612618 4.510526 4.968351 4.701226 3.831109 2.986583 5.180208 5.880468 4.057896 5.844715 3.836651 5.128140 3.324243 4.033449 6.557002 8.449800 7.537431 9.527342 7.806184 7.893750 6.290492 8.496507 5.408826 5.656981 2.360342 3.315032 1.329977 2.967786 2.241364 4.185646 2.669659 0.000000 3.845847 4.373583 5.507589 6.074179 5.724555 4.625253 3.209587 6.175129 7.060345 4.674249 6.879242 4.292766 5.438179 3.358223 4.643247 7.764947 9.741650 8.887435 10.819948 9.194108 9.097388 7.613163 9.624521 6.770906 6.604135 3.661921 4.492190 2.334188 4.383863 2.646433 5.600867 3.989821 1.416574 0.000000 4.237835 4.470760 5.639191 6.422770 6.286133 5.238552 3.608906 6.148310 7.389518 5.447779 7.579724 4.020778 5.094456 2.964748 4.209030 8.424803 10.376885 9.472431 11.459587 9.726494 9.769491 8.213236 10.321986 7.328060 7.437584 4.372556 5.313007 3.219405 4.803080 3.710280 6.020140 4.116333 2.015539 1.094638 0.000000 3.455823 4.226839 5.470289 5.983977 5.492123 4.232974 2.599534 6.239655 7.033823 4.146955 6.627514 4.236259 5.239345 3.230978 4.887976 7.704491 9.798679 9.072413 10.873503 9.498618 9.016598 7.743884 9.438925 6.996904 6.325594 3.985440 4.673669 2.625247 4.864217 2.627159 6.041413 4.622695 2.077631 1.099802 1.798311 0.000000 4.793717 5.405021 6.476180 6.932709 6.478580 5.398277 4.159846 7.159894 7.888574 5.294989 7.478419 5.382003 6.536322 4.445274 5.659792 8.309205 10.211440 9.334946 11.273491 9.594604 9.616848 8.109363 10.159265 7.264956 7.051692 4.054847 4.772538 2.669885 4.902698 2.673596 6.092468 4.609195 2.080276 1.099688 1.804425 1.785138 0.000000 4.723554 3.925822 3.640574 4.220296 4.972506 5.165157 5.322211 3.490749 4.489225 6.004495 6.110300 4.093675 5.164146 4.707191 3.220077 5.990803 7.192362 6.018770 8.161774 5.904721 7.136931 5.170353 7.977323 4.210054 6.546220 3.661517 4.499043 4.397904 2.333849 5.599239 2.628085 1.418840 3.987598 5.206852 5.125364 5.862735 5.854370 0.000000 5.032621 4.122936 4.061385 4.908537 5.703150 5.722132 5.483951 3.785036 5.259900 6.572193 6.975902 3.881436 4.888297 4.382757 2.775921 6.983808 8.250879 7.096825 9.220028 6.981499 8.151082 6.228350 8.959691 5.275252 7.412677 4.368819 5.316211 4.812024 3.212449 6.017187 3.691109 2.014954 4.105564 5.118724 4.809235 5.827239 5.798248 1.093924 0.000000 5.656723 4.952244 4.558412 4.928484 5.627137 5.938674 6.266335 4.391198 5.038159 6.711931 6.562124 5.191504 6.256667 5.764227 4.297433 6.204146 7.112874 5.843891 8.022939 5.539813 7.257679 5.194478 8.169878 4.236771 6.941520 4.044894 4.759480 4.916749 2.669779 6.079021 2.648116 2.078734 4.638932 5.889705 5.860318 6.631764 6.390452 1.099379 1.805104 0.000000 4.544702 3.582935 2.953355 3.510241 4.492868 4.905798 5.308581 2.624711 3.625433 5.852583 5.635893 3.904114 4.803232 4.792551 3.105858 5.461090 6.625213 5.537541 7.572764 5.500635 6.545124 4.712179 7.352134 3.862906 6.258522 3.984983 4.693598 4.867010 2.624302 6.038018 2.611735 2.073376 4.579379 5.816310 5.766911 6.317525 6.568329 1.098660 1.798319 1.790133 0.000000 4.527363 5.051755 4.523910 3.260119 2.367713 3.267026 5.342608 5.339445 3.339005 3.345393 1.233924 6.527763 6.956572 7.197511 7.249969 2.288240 4.125275 4.490228 4.917334 5.536567 2.775676 3.566756 2.554247 4.042056 2.006701 5.205300 4.645912 5.989170 5.519540 6.122827 5.268135 6.486477 6.849638 7.782916 8.461650 7.405714 8.425494 7.129248 7.950091 7.633366 6.551073 0.000000 C15H17BF3N2O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.9777095999998 AuxInfo=1/0/N:1,3,6,4,17,18,2,5,16,12,11,13,14,15,21,22;34,38,26,28,29,30,31,33,32/E:(1,2)(3,4)(5,6)(12,13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.4;3.3,4.3,5.3,6.1,7.1/rA:42nC3C3C3C3C3C3HHHHB4CFFFC3C3C3HHNNHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s6;s5;s2;s12;s12;s12;s11;;s17;s17;s18;s16s17;s16s18;s21;s22;s11;;s26;s26;s26;s28;s29;s29;s28;s33;s34;s34;s34;s32;s38;s38;s38;s11;/rC:1.2758,-.4842,-1.597;1.458,-1.3988,-.5629;.34,-1.9898,.0306;-.939,-1.6392,-.3923;-1.1625,-.6894,-1.4054;-.0136,-.133,-1.9956;2.1412,-.0223,-2.0749;.4725,-2.7226,.8307;-1.7935,-2.1155,.0985;-.1344,.6145,-2.7841;-2.6323,-.2437,-1.9109;2.8333,-1.7665,-.0868;3.199,-2.9899,-.4936;3.7704,-.9158,-.5231;2.9082,-1.7803,1.2556;-3.7322,-.2225,-.7388;-5.7433,-.3184,.277;-4.8343,.1172,1.188;-6.8094,-.5015,.3619;-4.9503,.3905,2.2319;-5.0353,-.523,-.8902;-3.6181,.1647,.5411;-5.4041,-.8525,-1.7736;-2.7243,.4536,.9723;-2.6103,.9053,-2.3598;.0123,1.9643,.1893;-.918,2.276,-.2867;1.2307,2.4686,-.4628;-.1368,1.1319,1.382;1.1743,3.2023,-1.4227;-1.2368,.8136,1.8126;.9847,.7632,1.9683;2.3686,2.0385,.0748;3.5619,2.4355,-.5773;4.3788,1.9451,-.0385;3.5558,2.1125,-1.6286;3.6798,3.5285,-.5486;.8711,-.0942,3.093;1.8958,-.3298,3.3949;.3296,.4062,3.9085;.3358,-1.0133,2.8179;-3.0626,-1.0034,-2.7828; 0.3385550 0.1503943 0.1377735 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= 1123 1123 1123 1123 1123 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1316.06245333694 -1316.22551940146 -0.163066064528 -1316.72783830517 -0.502318903710 -1316.72884847550 -0.001010170331 -1316.72889477618 -0.000046300680 -1316.72892833991 -0.000033563721 -1316.72892980623 -0.000001466323 -1316.72893024332 -0.000000437092 -1316.72893035788 -0.000000114561 -1316.72893042927 -0.000000071390 -1316.72893045351 -0.000000024238 -1316.72893045872 -0.000000005209 -1316.72893045926 -0.000000000536 -1316.72893045933 -0.000000000073 -1316.72893046 14 0.7590 1.310767843600e+03 -7.846693306974e+03 2.840295507235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570171336 LenY= 1568836156 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. 0.7590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C H H H H B C F F F C C C H H N N H H H C H C C O O O O C H H H C H H H H 13 13 13 13 13 13 1 1 1 1 11 13 19 19 19 13 13 13 1 1 14 14 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00134 -0.00132 0.00093 -0.00135 0.00183 0.00369 -0.00033 -0.00021 0.00011 -0.00013 -0.00030 0.00029 -0.00026 -0.00005 -0.00017 0.00012 0.00004 -0.00002 0.00000 0.00001 -0.00005 -0.00015 0.00000 -0.00004 0.00006 0.05392 -0.01177 -0.03579 -0.03595 0.01214 0.01405 -0.00137 -0.00637 -0.00113 0.00001 0.00095 0.00090 -0.00163 0.00001 0.00124 0.00126 0.00040 1.50749 -1.47843 1.04393 -1.51306 2.05651 4.14845 -1.48850 -0.95354 0.48095 -0.58755 -0.43226 0.32950 -1.10569 -0.22880 -0.69931 0.13544 0.04397 -0.02389 0.00694 0.03622 -0.01669 -0.04986 0.00514 -0.17828 0.29020 60.61261 -52.59250 -40.24016 -40.41260 -7.35768 -8.51751 0.83044 3.86087 -1.27363 0.03466 4.25422 4.04084 -1.83150 0.04715 5.55146 5.64602 1.80076 0.53791 -0.52754 0.37250 -0.53990 0.73381 1.48027 -0.53113 -0.34025 0.17161 -0.20965 -0.15424 0.11757 -0.39454 -0.08164 -0.24953 0.04833 0.01569 -0.00853 0.00248 0.01293 -0.00595 -0.01779 0.00183 -0.06362 0.10355 21.62808 -18.76631 -14.35869 -14.42022 -2.62540 -3.03926 0.29632 1.37766 -0.45446 0.01237 1.51801 1.44187 -0.65353 0.01682 1.98090 2.01464 0.64256 0.50285 -0.49315 0.34822 -0.50470 0.68598 1.38377 -0.49651 -0.31807 0.16043 -0.19599 -0.14419 0.10991 -0.36882 -0.07632 -0.23326 0.04518 0.01467 -0.00797 0.00232 0.01208 -0.00557 -0.01663 0.00171 -0.05947 0.09680 20.21819 -17.54297 -13.42267 -13.48019 -2.45426 -2.84114 0.27700 1.28785 -0.42484 0.01156 1.41906 1.34788 -0.61092 0.01573 1.85177 1.88331 0.60067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.012689 0.002934 -0.010748 0.002229 -0.011374 -0.015403 0.001012 -0.002383 -0.001025 -0.004775 0.001206 0.000331 -0.000491 0.001070 0.000541 0.001922 0.000930 0.001790 0.000659 0.001438 0.001072 0.003699 0.000660 0.007472 0.001249 -0.479745 0.029741 0.027795 0.006350 -0.259240 -0.242610 -0.080672 -0.022621 0.002486 0.003020 0.003043 0.003109 -0.002182 -0.000544 -0.001602 -0.001631 0.000346 0.010025 0.000098 0.009378 0.001371 0.011586 0.004978 -0.000426 0.002867 0.002300 -0.001581 -0.000839 0.000921 0.000460 0.000163 0.000615 -0.000855 -0.000253 -0.000874 -0.000278 -0.000774 -0.000536 -0.002081 -0.000307 -0.003927 -0.001846 0.475145 -0.012281 -0.023576 -0.017088 0.222722 0.271258 0.073184 0.027582 -0.000928 -0.001525 -0.002222 -0.001106 0.000744 -0.000387 -0.001876 0.001579 -0.000309 0.002664 -0.003032 0.001370 -0.003600 -0.000212 0.010425 -0.000586 -0.000483 -0.001275 0.006356 -0.000367 -0.001252 0.000031 -0.001233 -0.001156 -0.001067 -0.000678 -0.000916 -0.000381 -0.000663 -0.000536 -0.001618 -0.000352 -0.003545 0.000597 0.004600 -0.017460 -0.004219 0.010738 0.036518 -0.028648 0.007488 -0.004961 -0.001557 -0.001495 -0.000821 -0.002002 0.001439 0.000930 0.003478 0.000052 -0.000037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.007767 -0.002231 -0.000963 0.001864 0.006300 0.000685 -0.001213 -0.000628 0.001476 0.000443 0.001846 -0.001868 0.000390 -0.001533 -0.000958 0.001508 0.000579 0.000887 0.000327 0.000562 0.000757 0.001271 0.000529 0.004019 0.000843 -0.032551 -0.032200 0.008713 0.003479 -0.004872 -0.027783 -0.014308 0.008218 0.000190 -0.000153 -0.000461 0.001825 -0.001443 -0.001320 -0.000432 -0.000697 0.000964 -0.006364 -0.000077 -0.000349 0.000287 0.003564 0.000172 -0.003756 0.000111 0.000307 0.001045 0.002132 -0.000087 -0.000736 -0.000016 -0.000173 0.000768 0.000064 -0.000287 0.000010 -0.000729 0.000417 0.001258 0.000414 0.001310 0.003046 -0.021322 0.043669 -0.008751 -0.005155 -0.002221 -0.022773 -0.003478 0.002624 0.000120 0.000021 -0.001985 -0.000199 0.001592 0.001903 0.000747 0.000714 0.001119 0.022736 -0.005937 0.012091 -0.005858 0.019013 0.024131 0.002613 -0.000859 0.000178 0.002328 0.001607 -0.000028 0.000639 0.000066 0.000129 0.000672 0.000032 -0.000039 0.000005 -0.000182 0.000264 -0.000409 0.000204 -0.000285 0.000859 0.683002 0.008124 -0.041962 -0.030012 0.366760 0.340158 0.103576 0.046675 0.001773 -0.000040 -0.000067 -0.000498 -0.001325 -0.001954 -0.002022 -0.003189 0.000916 -0.1021 -0.6615 0.7429 0.9699 0.0996 0.222 -0.2208 0.7433 0.6315 -0.0167 -0.0149 0.0316 -2.242 -2.005 4.247 -0.8 -0.716 1.515 -0.748 -0.669 1.417 1 C 13 0.1343 0.6194 0.7735 0.8321 0.3534 -0.4275 -0.5381 0.701 -0.468 -0.0078 0.002 0.0058 -1.047 0.272 0.775 -0.373 0.097 0.276 -0.349 0.091 0.258 2 C 13 0.9961 0.0751 -0.0461 0.0813 -0.581 0.8098 -0.0341 0.8104 0.5849 -0.0108 -0.0073 0.0181 -1.45 -0.985 2.435 -0.517 -0.351 0.869 -0.484 -0.329 0.812 3 C 13 -0.1294 0.559 0.819 0.9185 -0.2438 0.3114 0.3737 0.7925 -0.4819 -0.0076 0.0018 0.0058 -1.026 0.246 0.78 -0.366 0.088 0.278 -0.342 0.082 0.26 4 C 13 0.4056 -0.5988 0.6906 0.8952 0.1079 -0.4323 0.1844 0.7936 0.5799 -0.0146 -0.0123 0.0269 -1.96 -1.655 3.615 -0.699 -0.591 1.29 -0.654 -0.552 1.206 5 C 13 -0.2927 0.7154 -0.6345 0.9561 0.2104 -0.2039 0.0123 0.6663 0.7456 -0.0167 -0.0153 0.032 -2.241 -2.052 4.293 -0.8 -0.732 1.532 -0.748 -0.684 1.432 6 C 13 0.477 -0.3935 0.7859 0.5755 0.8157 0.0591 0.6642 -0.4241 -0.6156 -0.0042 -0.0011 0.0053 -2.227 -0.583 2.81 -0.795 -0.208 1.003 -0.743 -0.194 0.937 7 H 1 0.9932 0.1163 -0.0053 -0.0219 0.2311 0.9727 -0.1143 0.966 -0.2321 -0.0025 -7.0E-4 0.0031 -1.311 -0.368 1.679 -0.468 -0.131 0.599 -0.437 -0.123 0.56 8 H 1 0.8326 -0.2856 -0.4745 0.423 -0.2249 0.8778 0.3574 0.9316 0.0664 -0.0017 -0.0012 0.0029 -0.911 -0.626 1.536 -0.325 -0.223 0.548 -0.304 -0.209 0.512 9 H 1 0.9939 -0.0796 -0.0759 0.0565 0.9617 -0.2684 0.0943 0.2625 0.9603 -0.0049 -0.0022 0.0071 -2.609 -1.176 3.786 -0.931 -0.42 1.351 -0.87 -0.392 1.263 10 H 1 -0.0034 0.7586 -0.6515 0.6955 -0.4663 -0.5467 0.7186 0.455 0.526 -0.0022 -0.0017 0.0039 -0.381 -0.292 0.674 -0.136 -0.104 0.24 -0.127 -0.098 0.225 11 B 11 0.5606 0.4709 0.6811 -0.5133 -0.4478 0.7321 -0.6498 0.7601 0.0093 -0.0013 -0.0012 0.0025 -0.18 -0.158 0.338 -0.064 -0.056 0.121 -0.06 -0.053 0.113 12 C 13 0.721 -0.374 0.5833 0.6821 0.531 -0.5027 -0.1217 0.7604 0.638 -0.0013 4.0E-4 9.0E-4 -0.647 0.178 0.469 -0.231 0.064 0.167 -0.216 0.059 0.156 13 F 19 -0.0869 -0.1413 0.9862 0.5924 0.7886 0.1651 0.801 -0.5985 -0.0152 -0.0012 -0.001 0.0022 -0.623 -0.49 1.113 -0.222 -0.175 0.397 -0.208 -0.163 0.371 14 F 19 0.0863 -0.0254 0.9959 0.7165 0.6961 -0.0444 -0.6922 0.7175 0.0782 -0.0012 -4.0E-4 0.0016 -0.59 -0.19 0.78 -0.21 -0.068 0.278 -0.197 -0.063 0.26 15 F 19 -0.2109 0.7979 -0.5646 -0.4232 0.4461 0.7886 0.8811 0.4053 0.2436 -0.0017 -0.0011 0.0028 -0.232 -0.147 0.379 -0.083 -0.053 0.135 -0.077 -0.049 0.127 16 C 13 -0.024 -0.043 0.9988 -0.3789 0.9249 0.0307 0.9251 0.3777 0.0385 -7.0E-4 -5.0E-4 0.0012 -0.091 -0.066 0.157 -0.033 -0.023 0.056 -0.03 -0.022 0.052 17 C 13 -0.301 0.9297 -0.2123 0.0271 0.2309 0.9726 0.9532 0.287 -0.0947 -0.0012 -9.0E-4 0.0021 -0.155 -0.125 0.28 -0.055 -0.045 0.1 -0.052 -0.042 0.093 18 C 13 0.2101 -0.6898 0.6928 -0.2143 0.6589 0.7211 0.9539 0.3 0.0094 -4.0E-4 -4.0E-4 8.0E-4 -0.205 -0.202 0.407 -0.073 -0.072 0.145 -0.068 -0.067 0.136 19 H 1 -0.1296 0.9422 0.3089 0.3438 -0.2494 0.9053 0.93 0.2235 -0.2916 -9.0E-4 -9.0E-4 0.0018 -0.486 -0.475 0.961 -0.173 -0.17 0.343 -0.162 -0.158 0.321 20 H 1 -0.2682 0.8909 -0.3665 -0.3427 0.2673 0.9006 0.9004 0.3671 0.2336 -9.0E-4 -6.0E-4 0.0015 -0.034 -0.024 0.057 -0.012 -0.008 0.02 -0.011 -0.008 0.019 21 N 14 -0.2622 0.7887 0.5561 -0.053 -0.5872 0.8077 0.9636 0.1823 0.1957 -0.0028 -0.0014 0.0042 -0.108 -0.054 0.162 -0.038 -0.019 0.058 -0.036 -0.018 0.054 22 N 14 -0.2588 0.8884 -0.3793 -0.4251 0.2478 0.8705 0.8674 0.3865 0.3136 -5.0E-4 -5.0E-4 0.001 -0.293 -0.265 0.558 -0.104 -0.094 0.199 -0.098 -0.088 0.186 23 H 1 -0.3105 0.8853 0.3463 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2.40403 2.41224 2.42717 2.43477 2.44099 2.44673 2.46028 2.46367 2.47262 2.47613 2.48949 2.49360 2.49473 2.49938 2.51666 2.52369 2.52951 2.53743 2.55964 2.56433 2.58984 2.60023 2.60107 2.61278 2.62304 2.62821 2.63354 2.64198 2.64959 2.65327 2.65476 2.66399 2.66885 2.67454 2.68975 2.70769 2.72703 2.74603 2.75112 2.76755 2.77897 2.78493 2.80143 2.80574 2.80867 2.81241 2.82130 2.83228 2.84257 2.84694 2.85041 2.86280 2.86865 2.87551 2.87804 2.88122 2.88960 2.89292 2.89737 2.90560 2.91465 2.92010 2.92712 2.93782 2.94620 2.95268 2.95412 2.96149 2.96948 2.97201 2.97814 2.98325 2.99137 2.99892 3.00919 3.01355 3.01644 3.02207 3.02303 3.03407 3.03598 3.04268 3.04497 3.04853 3.05529 3.06165 3.06581 3.07021 3.08044 3.08528 3.08954 3.10200 3.10583 3.10801 3.11705 3.11874 3.12270 3.12753 3.13781 3.14185 3.14237 3.15180 3.15756 3.16483 3.16922 3.17175 3.18494 3.18748 3.19478 3.20016 3.20214 3.20842 3.20923 3.21734 3.22333 3.23357 3.23993 3.24419 3.25467 3.25661 3.26036 3.26743 3.28129 3.28284 3.28694 3.29058 3.30436 3.30712 3.30987 3.31610 3.32062 3.33217 3.33611 3.34084 3.34623 3.35598 3.35859 3.36583 3.37404 3.37677 3.38144 3.38688 3.38948 3.39967 3.40154 3.40576 3.41278 3.41590 3.42364 3.42585 3.43030 3.43959 3.44781 3.45478 3.45765 3.46926 3.47256 3.47797 3.48009 3.48545 3.48686 3.48981 3.49769 3.50771 3.51104 3.51656 3.51900 3.52796 3.53505 3.54430 3.54738 3.55864 3.56021 3.56243 3.57000 3.58100 3.58315 3.59211 3.60223 3.60425 3.60812 3.61549 3.61992 3.62921 3.63246 3.63931 3.64199 3.65201 3.65895 3.66475 3.67287 3.67871 3.69105 3.69466 3.70645 3.71889 3.72420 3.73509 3.73911 3.74500 3.75372 3.75671 3.76707 3.77025 3.77655 3.78049 3.78596 3.79727 3.80494 3.80820 3.82091 3.82373 3.82554 3.83751 3.83859 3.84993 3.85038 3.86422 3.86807 3.87446 3.88122 3.88301 3.89863 3.90260 3.91358 3.91609 3.92902 3.93681 3.94600 3.95156 3.95576 3.96181 3.96749 3.97394 3.97885 3.99043 3.99516 3.99873 4.00761 4.01223 4.02184 4.02756 4.03550 4.04180 4.05044 4.06289 4.06601 4.07580 4.08077 4.08408 4.08838 4.09268 4.09979 4.10059 4.10578 4.11635 4.12760 4.13738 4.14202 4.15411 4.15452 4.16376 4.16854 4.17875 4.18728 4.19308 4.20300 4.21205 4.21652 4.22411 4.23089 4.23823 4.23942 4.25052 4.26347 4.26498 4.26867 4.28778 4.29519 4.30279 4.30333 4.31255 4.32092 4.32469 4.33116 4.33818 4.34410 4.34649 4.35745 4.35933 4.36229 4.37429 4.37632 4.37863 4.39680 4.40528 4.41473 4.41946 4.43537 4.44190 4.45244 4.45710 4.47230 4.47424 4.47877 4.48644 4.49766 4.51558 4.52875 4.54048 4.55281 4.57036 4.57535 4.58275 4.59796 4.60077 4.61191 4.61463 4.62764 4.63093 4.63511 4.65692 4.67074 4.68104 4.69138 4.70741 4.71194 4.73250 4.74196 4.75783 4.76239 4.78503 4.79292 4.80038 4.80851 4.81916 4.82957 4.83364 4.84394 4.84818 4.85727 4.87898 4.88199 4.89076 4.89580 4.90257 4.91655 4.92654 4.94039 4.95026 4.98211 4.98730 5.00703 5.02193 5.02939 5.03619 5.04007 5.04398 5.05284 5.06527 5.08005 5.08359 5.09307 5.10316 5.10828 5.12198 5.12915 5.13230 5.15239 5.16313 5.17233 5.18109 5.19214 5.19445 5.20204 5.21032 5.22024 5.24930 5.27027 5.27663 5.28334 5.28902 5.29541 5.30017 5.31165 5.32509 5.33157 5.34607 5.35337 5.35931 5.40780 5.42190 5.42314 5.44504 5.45139 5.45500 5.46774 5.47047 5.48721 5.49141 5.50237 5.50715 5.52025 5.52105 5.55230 5.57129 5.58134 5.58749 5.60848 5.61461 5.62366 5.63549 5.63781 5.67299 5.68809 5.69476 5.70027 5.70691 5.71567 5.73650 5.75592 5.78414 5.79018 5.80126 5.82078 5.82726 5.83908 5.87829 5.89094 5.90037 5.92243 5.95342 5.96505 6.05112 6.10952 6.15515 6.18765 6.24116 6.25930 6.26900 6.28644 6.28854 6.35608 6.36105 6.38010 6.45177 6.46202 6.47235 6.48737 6.55408 6.59057 6.61669 6.66485 6.73839 6.76533 6.83080 6.84883 6.85910 6.88165 6.89947 6.91391 6.92826 6.93752 6.94071 6.94674 6.95321 6.95520 6.95920 6.96094 6.96867 6.97277 6.99817 7.04209 7.05653 7.07100 7.07989 7.08332 7.10489 7.15870 7.16522 7.18117 7.18773 7.22517 7.23531 7.30656 7.43749 7.46130 7.47010 7.50834 7.53482 7.56559 7.59022 7.60178 7.63996 7.69547 7.72163 8.39562 8.41858 8.42468 8.57291 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1316.7289305 S2=0.758989 S2-1=0. 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