Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 68 69 346 (5D, 7F) def2SVP 99 99 C1[X(C12H16BN4O2)] C1[X(C12H16BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 242.96499999999992 0 2 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:-1.9528,-1.3465,1.0768;-3.3322,-1.4402,1.112;-4.0484,-1.3621,-.0829;-3.3588,-1.1937,-1.2841;-1.9795,-1.1029,-1.2603;-1.3083,-1.3918,1.9573;-3.8359,-1.5704,2.0698;-5.1378,-1.431,-.0781;-3.8838,-1.1271,-2.237;-1.3562,-.9568,-2.1449;.2004,-1.0244,-.0955;-1.3034,-1.1808,-.0948;.9766,-1.1393,1.1049;.9246,-.7109,-1.2918;-1.0692,2.9809,.3586;-.8394,2.0878,1.4687;-.5143,2.6535,2.3545;-1.7726,1.5631,1.7326;-.0611,1.3206,1.2554;.0963,3.7793,.0527;-.1361,4.4982,-.7476;.4068,4.352,.9395;.9661,3.1686,-.2805;-1.5701,2.2911,-.8042;-2.4907,1.7394,-.5499;-1.8236,3.012,-1.5968;-.8364,1.5673,-1.2319;2.1458,-.623,-.8188;2.1782,-.8862,.6417;3.273,-.3492,-1.8318;3.0413,-.2398,-2.8707;3.318,-.9144,1.6769;3.1019,-1.1313,2.7021;4.4657,-.2537,-1.442;4.5027,-.6831,1.3211; /usr/local/CompChem/Gaussian/g16/g16 Output=4_adduct_TMA_2.log chk=4_adduct_TMA_2.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 12 12 12 12 12 1 1 1 1 1 11 14 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 1 1 1 1 1 3 2 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 0 -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 1 1 1 2 2 3 3 4 4 5 5 10 11 11 11 11 13 13 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 29 30 30 32 32 2 6 12 3 7 4 8 5 9 10 12 27 12 13 14 19 19 29 28 16 20 24 17 18 19 21 22 23 25 26 27 29 30 32 31 34 33 35 1.383 1.0922 1.3497 1.3953 1.0899 1.3952 1.0916 1.3825 1.0899 1.0919 1.3497 2.7341 1.5119 1.4341 1.4332 2.7188 2.6741 1.3124 1.3125 1.4432 1.4454 1.4419 1.1001 1.1026 1.1134 1.1006 1.1004 1.1138 1.103 1.1009 1.1158 1.4844 1.54 1.54 1.07 1.2584 1.07 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 12 12 12 13 14 1 1 5 11 19 11 16 16 20 15 15 15 17 17 18 11 13 15 15 15 21 21 22 15 15 15 25 25 26 10 14 14 29 13 13 28 28 28 31 29 29 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 16 16 16 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 28 28 28 29 29 29 30 30 30 32 32 32 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 27 13 14 19 14 19 5 11 11 29 29 28 20 24 24 17 18 19 18 19 19 16 16 21 22 23 22 23 23 25 26 27 26 27 27 24 29 30 30 28 32 32 31 34 34 33 35 35 124.4182 120.6844 114.8966 119.0965 119.4337 121.4696 119.3663 120.3223 120.3114 119.0913 121.4673 119.4406 124.3582 120.7178 114.9214 87.7923 121.9822 121.7154 89.618 116.2744 105.9435 121.0432 119.4508 119.4599 100.6435 101.4027 100.6059 112.1013 112.3062 111.9432 110.373 110.1083 112.9751 107.5826 107.581 108.0315 139.1739 156.329 110.1487 110.147 112.9624 107.801 107.7894 107.8189 110.0797 110.3231 113.0172 107.5343 108.2264 107.4694 127.0004 111.2815 117.1206 131.5118 111.1924 115.9058 132.9017 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 12 4 4 10 10 5 13 13 14 14 19 19 12 14 12 13 19 12 14 29 11 11 19 19 11 11 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 15 17 17 18 18 15 25 26 14 14 30 30 14 14 29 29 13 13 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 10 10 12 12 12 12 27 12 12 12 12 12 12 13 13 14 14 14 19 19 19 29 29 29 29 28 28 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 19 19 19 19 19 19 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 27 27 1 11 1 11 24 1 5 1 5 1 5 29 29 28 28 28 16 16 16 28 32 28 32 29 30 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 11 13 11 13 11 13 10 10 10 13 32 13 32 31 34 31 34 33 35 33 35 179.7102 -0.1328 0.0495 -179.7935 -0.033 177.4826 -179.7244 -2.2088 0.0901 -179.8364 179.9298 0.0033 -0.2432 -179.9099 179.6833 0.0166 -179.1061 0.2639 0.5675 179.9374 109.68 -69.7228 -0.1266 -177.642 179.2999 1.7845 -43.8095 4.4427 -178.0019 -173.5614 3.9939 -64.9713 112.5841 -177.6967 0.4099 177.6051 -0.5069 77.9107 -18.7766 104.2371 -179.9892 -0.1414 179.7784 -78.1509 101.7688 0.378 177.3934 56.2256 174.8532 -64.266 -176.722 -58.0944 62.7863 -175.8882 -57.1063 63.5211 56.8646 175.6465 -63.7261 56.1291 174.6484 -65.0098 -176.7339 -58.2146 62.1272 -77.6771 -128.5413 160.2508 109.3866 44.3768 -6.4874 137.4784 15.2956 -100.5635 -0.1683 179.9303 -176.6202 3.4784 0.0 -180.0 176.2852 -3.7148 0.0 180.0 179.8978 -0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 365 A 346 A 587 365 1366.7770746885 35 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 57 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00056 0.00168 0.00193 0.00290 0.00311 0.00547 0.00627 0.00875 0.00922 0.01101 0.01150 0.01379 0.01527 0.01646 0.01918 0.02140 0.02195 0.02220 0.02227 0.02249 0.02298 0.02323 0.02391 0.02603 0.02743 0.03411 0.03668 0.04958 0.06087 0.06219 0.07215 0.07548 0.07747 0.07940 0.08007 0.08691 0.10198 0.10486 0.11665 0.13253 0.13521 0.13981 0.15137 0.15616 0.15926 0.15950 0.16000 0.16005 0.16014 0.16025 0.16161 0.16576 0.17051 0.18404 0.20987 0.21708 0.22006 0.22254 0.22663 0.23103 0.23895 0.24500 0.26870 0.28248 0.28879 0.30222 0.32097 0.32154 0.32543 0.32818 0.33456 0.33551 0.33586 0.33629 0.33668 0.33680 0.34263 0.34373 0.34573 0.34624 0.34820 0.34822 0.36364 0.37271 0.37744 0.38941 0.39538 0.42920 0.43379 0.43608 0.47161 0.48645 0.52321 0.54061 0.55944 0.64669 0.80192 0.96643 -3.05892376e-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 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 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 2.61277 2.06391 2.55146 2.63732 2.05980 2.63706 2.06280 2.61299 2.05980 2.06376 2.55116 5.06820 2.85775 2.70545 2.70639 5.19071 4.97453 2.48975 2.48949 2.72674 2.73136 2.72803 2.08138 2.08329 2.10421 2.07989 2.07997 2.10465 2.08327 2.08143 2.10350 2.81312 2.80751 2.80708 2.11476 2.27308 2.11488 2.27299 2.17309 2.10750 2.00257 2.07928 2.08453 2.11937 2.08197 2.10057 2.10064 2.07926 2.11944 2.08447 2.17253 2.10754 2.00308 1.62734 2.12711 2.12599 1.43031 2.02804 2.01941 2.11081 2.08492 2.08604 1.76196 1.92888 1.76106 1.95588 1.98055 1.95526 1.92085 1.92146 1.98198 1.87602 1.86804 1.89183 2.43516 2.94887 1.92282 1.92281 1.97382 1.88101 1.87965 1.88073 1.92064 1.92008 1.98055 1.87546 1.89380 1.86976 2.26325 1.93704 2.08081 2.26087 1.93605 2.08398 2.26072 1.94895 2.19874 2.13399 1.94592 2.20212 2.13428 3.13051 -0.00661 -0.00222 -3.13934 0.00168 3.08589 -3.13187 -0.04766 0.00281 -3.13703 3.13983 -0.00000 -0.00286 -3.13974 3.13697 0.00010 -3.12937 0.00233 0.00760 3.13930 2.02068 -1.11155 -0.00174 -3.08590 3.13088 0.04671 -0.99897 0.00569 3.09072 -3.06475 0.02028 -1.05196 2.03307 -3.06313 0.01108 3.04597 -0.02829 1.35921 -1.06442 1.05645 1.13677 0.00975 -3.06392 -1.42612 1.78340 0.03203 -3.01773 1.06716 3.13199 -1.02647 -2.97996 -0.91514 1.20959 -3.05264 -0.97963 1.12614 0.98115 3.05416 -1.12325 0.91514 2.97832 -1.21055 -3.13166 -1.06849 1.02584 -0.92279 -0.48448 -3.04613 -2.60783 1.21837 1.65667 2.28881 0.14823 -1.87170 -0.02956 3.03529 3.00806 -0.21027 -0.28471 2.79868 2.96814 -0.23166 -0.21685 2.88067 3.00703 -0.17863 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 0.00002 0.00000 0.00003 0.00001 0.00008 0.00010 -0.00001 -0.00006 -0.00003 -0.00008 -0.00009 0.00000 0.00005 0.00002 0.00006 0.00018 0.00023 0.00001 0.00000 0.00001 0.00002 -0.00016 0.00032 0.00036 0.00152 -0.00002 -0.00007 -0.00025 -0.00030 -0.00003 -0.00008 0.00021 0.00021 0.00020 0.00023 0.00024 0.00022 0.00005 0.00005 0.00004 0.00003 0.00003 0.00002 0.00025 0.00025 0.00025 0.00026 0.00026 0.00026 -0.00044 -0.00165 -0.00045 -0.00166 -0.00045 -0.00167 -0.00002 -0.00003 -0.00002 0.00004 0.00009 0.00008 0.00014 0.00003 0.00003 -0.00003 -0.00003 0.00022 0.00025 0.00017 0.00019 2.61278 2.06391 2.55145 2.63731 2.05980 2.63707 2.06280 2.61298 2.05980 2.06376 2.55117 5.06881 2.85776 2.70543 2.70641 5.19110 4.97436 2.48977 2.48948 2.72674 2.73136 2.72802 2.08139 2.08329 2.10420 2.07989 2.07997 2.10465 2.08328 2.08143 2.10351 2.81312 2.80752 2.80708 2.11476 2.27307 2.11488 2.27299 2.17308 2.10750 2.00257 2.07927 2.08453 2.11937 2.08198 2.10057 2.10063 2.07926 2.11944 2.08447 2.17256 2.10754 2.00304 1.62722 2.12712 2.12598 1.43040 2.02805 2.01951 2.11082 2.08493 2.08603 1.76197 1.92888 1.76105 1.95588 1.98056 1.95527 1.92086 1.92146 1.98197 1.87602 1.86805 1.89182 2.43491 2.94870 1.92282 1.92280 1.97382 1.88101 1.87965 1.88072 1.92064 1.92007 1.98058 1.87547 1.89379 1.86974 2.26347 1.93705 2.08079 2.26090 1.93605 2.08395 2.26076 1.94891 2.19877 2.13399 1.94591 2.20214 2.13428 3.13053 -0.00659 -0.00221 -3.13932 0.00168 3.08594 -3.13188 -0.04762 0.00279 -3.13704 3.13981 -0.00002 -0.00285 -3.13973 3.13698 0.00010 -3.12935 0.00233 0.00763 3.13931 2.02076 -1.11145 -0.00174 -3.08596 3.13085 0.04663 -0.99906 0.00569 3.09077 -3.06473 0.02035 -1.05178 2.03330 -3.06312 0.01108 3.04598 -0.02826 1.35905 -1.06410 1.05681 1.13830 0.00972 -3.06399 -1.42637 1.78310 0.03200 -3.01781 1.06737 3.13220 -1.02627 -2.97973 -0.91490 1.20981 -3.05259 -0.97958 1.12618 0.98118 3.05419 -1.12323 0.91539 2.97857 -1.21030 -3.13140 -1.06822 1.02610 -0.92323 -0.48613 -3.04658 -2.60949 1.21791 1.65501 2.28879 0.14820 -1.87172 -0.02953 3.03538 3.00815 -0.21013 -0.28468 2.79871 2.96811 -0.23168 -0.21663 2.88092 3.00719 -0.17844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000968 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.059809e-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 1 1 1 2 2 3 3 4 4 5 5 10 11 11 11 11 13 13 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 29 30 30 32 32 2 6 12 3 7 4 8 5 9 10 12 27 12 13 14 19 19 29 28 16 20 24 17 18 19 21 22 23 25 26 27 29 30 32 31 34 33 35 1.3826 1.0922 1.3502 1.3956 1.09 1.3955 1.0916 1.3827 1.09 1.0921 1.35 2.682 1.5123 1.4317 1.4322 2.7468 2.6324 1.3175 1.3174 1.4429 1.4454 1.4436 1.1014 1.1024 1.1135 1.1006 1.1007 1.1137 1.1024 1.1014 1.1131 1.4886 1.4857 1.4854 1.1191 1.2029 1.1191 1.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 12 12 12 13 14 1 1 5 11 19 11 16 16 20 15 15 15 17 17 18 11 13 15 15 15 21 21 22 15 15 15 25 25 26 10 14 14 29 13 13 28 28 28 31 29 29 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 16 16 16 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 28 28 28 29 29 29 30 30 30 32 32 32 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 27 13 14 19 14 19 5 11 11 29 29 28 20 24 24 17 18 19 18 19 19 16 16 21 22 23 22 23 23 25 26 27 26 27 27 24 29 30 30 28 32 32 31 34 34 33 35 35 124.5089 120.7508 114.7385 119.1337 119.4349 121.4309 119.2883 120.3538 120.3578 119.1329 121.4352 119.4313 124.4767 120.7533 114.7678 93.2398 121.8744 121.8105 81.9508 116.1984 115.7038 120.9407 119.4569 119.5214 100.9531 110.5166 100.9014 112.0638 113.4771 112.0279 110.0567 110.0916 113.5591 107.4878 107.0306 108.3936 139.5242 168.9579 110.1693 110.1688 113.0913 107.7739 107.696 107.7579 110.0445 110.0127 113.477 107.4562 108.507 107.1291 129.6749 110.9843 119.2218 129.5383 110.9277 119.4032 129.5296 111.6667 125.9783 122.2687 111.4931 126.172 122.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 12 4 4 10 10 5 13 13 14 14 19 19 12 14 12 13 19 12 14 29 11 11 19 19 11 11 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 15 17 17 18 18 15 25 26 14 14 30 30 14 14 29 29 13 13 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 28 28 28 28 28 28 28 28 29 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 10 10 12 12 12 12 27 12 12 12 12 12 12 13 13 14 14 14 19 19 19 29 29 29 29 28 28 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 19 19 19 19 19 19 27 27 27 29 29 29 29 30 30 30 30 32 32 32 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 27 27 1 11 1 11 24 1 5 1 5 1 5 29 29 28 28 28 16 16 16 28 32 28 32 29 30 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 11 13 11 13 11 13 10 10 10 13 32 13 32 31 34 31 34 33 35 33 179.3648 -0.3785 -0.1273 -179.8707 0.0964 176.8083 -179.4429 -2.731 0.1609 -179.7383 179.899 -0.0003 -0.1639 -179.8936 179.7354 0.0057 -179.2998 0.1334 0.4354 179.8686 115.7762 -63.6873 -0.0994 -176.8092 179.3859 2.6761 -57.2368 0.326 177.0851 -175.597 1.1621 -60.2728 116.4863 -175.5044 0.6346 174.5211 -1.6206 77.8769 -60.9867 60.5301 65.1323 0.5584 -175.5496 -81.7106 102.1814 1.8352 -172.9033 61.1439 179.4496 -58.8123 -170.7393 -52.4336 69.3045 -174.9036 -56.1287 64.5233 56.2155 174.9903 -64.3576 52.4337 170.645 -69.3592 -179.4311 -61.2197 58.7761 -52.8719 -27.7587 -174.5306 -149.4174 69.8072 94.9204 131.1389 8.4929 -107.2404 -1.6939 173.9091 172.3494 -12.0476 -16.3126 160.3528 170.0617 -13.2729 -12.4249 165.0501 172.29 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0262828007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.96499999999992 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AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:-1.9645,-1.4061,1.141;-3.3377,-1.5478,1.2181;-4.0934,-1.4911,.0463;-3.4463,-1.2964,-1.1747;-2.0704,-1.1608,-1.1932;-1.2911,-1.4261,2.0007;-3.807,-1.6969,2.1905;-5.1793,-1.5963,.0845;-4.0022,-1.2448,-2.1108;-1.4776,-.9946,-2.0952;.1393,-.9937,-.0928;-1.3557,-1.2177,-.0493;.9368,-.9818,1.0961;.8229,-.6968,-1.3157;-.839,2.9176,.2415;-1.1416,2.1029,1.3933;-.9576,2.6726,2.3178;-2.2064,1.8177,1.3863;-.5296,1.1747,1.455;.5469,3.3271,.215;.7222,4.0189,-.6229;.8045,3.8549,1.1459;1.2526,2.473,.1023;-1.2521,2.3235,-1.0077;-2.3143,2.0332,-.9551;-1.1495,3.0547,-1.825;-.6548,1.4283,-1.2918;2.041,-.4656,-.8704;2.116,-.6616,.6033;3.0721,.045,-1.8103;2.7648,-.0961,-2.8771;3.2983,-.6314,1.5022;2.9962,-.6793,2.5787;4.0927,.6032,-1.5044;4.4508,-.6073,1.1587; 0.000000 1.382621 0.000000 2.395458 1.395610 0.000000 2.751427 2.408434 1.395472 0.000000 2.349438 2.751396 2.395427 1.382735 0.000000 1.092173 2.194422 3.417166 3.839880 3.298246 0.000000 2.140321 1.089999 2.173100 3.408106 3.840941 2.537523 0.000000 3.389286 2.163095 1.091585 2.163013 3.389305 4.338012 2.515661 0.000000 3.840970 3.408154 2.173020 1.089999 2.140385 4.928253 4.329474 2.515658 0.000000 3.298435 3.839807 3.416861 2.194141 1.092096 4.122813 4.928192 4.337685 2.537026 0.000000 2.473480 3.756937 4.264115 3.757489 2.474150 2.572083 4.613152 5.355516 4.613878 2.573769 0.000000 1.350177 2.375628 2.753052 2.375616 1.350014 2.061557 3.354928 3.844633 3.354859 2.061684 1.512258 0.000000 2.932518 4.313525 5.163840 4.946465 3.783675 2.445299 4.920687 6.229578 5.894755 4.001811 1.431663 2.573543 0.000000 3.782599 4.945167 5.162954 4.313410 2.932789 3.999940 5.893210 6.228610 4.920804 2.447181 1.432160 2.573177 2.431284 0.000000 4.557485 5.209335 5.483267 5.153776 4.495321 4.708223 5.822501 6.263999 5.732817 4.601538 4.045683 4.177582 4.369171 4.272095 0.000000 3.613043 4.263948 4.842010 4.843726 4.266643 3.584018 4.709417 5.630278 5.627590 4.677377 3.665790 3.626719 3.731395 4.363025 1.442927 0.000000 4.362892 4.968517 5.685971 5.843320 5.316044 4.124487 5.218055 6.405769 6.650506 5.761463 4.522830 4.571208 4.293712 5.265481 2.094098 1.101421 0.000000 3.242170 3.554515 4.037909 4.218235 3.942533 3.425998 3.944729 4.710379 4.983368 4.534505 3.948931 3.463831 4.219165 4.774953 2.095300 1.102428 1.777143 0.000000 2.969510 3.918322 4.668183 4.639899 3.852430 2.764382 4.419086 5.583538 5.534292 4.267204 2.746806 2.944247 2.632408 3.606717 2.146230 1.113501 1.780846 1.797199 0.000000 5.437648 6.313543 6.691499 6.265258 5.382758 5.400027 6.935401 7.552847 6.856110 5.302211 4.350922 4.934023 4.415344 4.314039 1.445372 2.395407 2.667143 3.351275 2.707304 0.000000 6.305582 7.131623 7.348337 6.777380 5.912048 6.370624 7.816617 8.176666 7.227751 5.669410 5.074131 5.662851 5.292235 4.767298 2.097022 3.348129 3.644488 4.178440 3.738234 1.100629 0.000000 5.945200 6.808218 7.333388 7.070362 6.236416 5.745540 7.292432 8.163776 7.727728 6.263459 5.048322 5.641402 4.838724 5.174665 2.097048 2.630178 2.424074 3.643311 3.009795 1.100672 1.778333 0.000000 5.145502 6.203436 6.655629 6.157809 5.091613 5.027694 6.881038 7.611070 6.806842 4.930270 3.646297 4.521830 3.608729 3.498928 2.142937 2.745169 3.135864 3.747441 2.586872 1.113730 1.788011 1.788751 0.000000 4.362873 4.928605 4.871909 4.236308 3.583899 4.807453 5.737600 5.655142 4.638244 3.499135 3.711738 3.670048 4.488020 3.677284 1.443609 2.413654 3.356725 2.626394 2.811880 2.395468 2.630589 3.348495 2.743670 0.000000 4.042893 4.312062 4.072943 3.523628 3.212125 4.663725 5.102627 4.739425 3.863990 3.341854 3.990721 3.508220 4.885420 4.174279 2.095301 2.625852 3.600186 2.353768 3.119400 3.351017 3.643266 4.178434 3.746204 1.102420 0.000000 5.418544 5.935665 5.730011 4.962917 4.360929 5.893545 6.764973 6.443394 5.167777 4.071637 4.588182 4.631306 5.401761 4.268871 2.094162 3.356129 4.164826 3.599997 3.831091 2.667063 2.424390 3.644777 3.134119 1.101446 1.776798 0.000000 3.958260 4.728091 4.705063 3.902581 2.952410 4.403765 5.641824 5.613674 4.361370 2.681975 2.816770 3.006006 3.747504 2.588367 2.145551 2.811099 3.830129 3.119609 2.761376 2.705580 3.009111 3.736377 2.583218 1.113126 1.798170 1.781696 0.000000 4.579779 5.870538 6.286753 5.558181 4.182197 4.502121 6.714529 7.370389 6.218226 3.763061 2.121366 3.574523 2.313659 1.317380 4.580124 4.674467 5.385635 5.324208 3.834888 4.218484 4.680919 4.925562 3.194218 4.317690 5.021929 4.845941 3.321355 0.000000 4.182567 5.559308 6.289337 5.873997 4.582845 3.761088 6.218791 7.373197 6.718617 4.506370 2.121864 3.575989 1.317519 2.314330 4.655549 4.344908 4.848022 5.044144 3.331144 4.303825 5.035173 4.734212 3.289681 4.780186 5.414612 5.511000 3.954267 1.488639 0.000000 6.015232 7.265892 7.559825 6.685258 5.317841 5.977093 8.146344 8.623735 7.197190 4.675640 3.553897 4.929547 3.749805 2.419437 5.268695 5.679198 6.339117 6.420579 4.991082 4.609913 4.766921 5.328839 3.586591 4.953209 5.804944 5.184626 4.008933 1.485670 2.690554 0.000000 6.342548 7.491249 7.584713 6.551125 5.229562 6.481732 8.451791 8.609903 6.906496 4.406472 3.930885 5.121819 4.462369 2.563193 5.638843 6.191317 6.964901 6.822989 5.588895 5.118527 5.117294 5.969753 4.214707 5.048267 5.833156 5.133874 4.065759 2.165004 3.585292 1.119083 0.000000 5.331721 6.704935 7.582630 7.286786 6.030545 4.684318 7.217644 8.649254 8.168688 5.990186 3.557282 4.940634 2.421587 3.751290 5.594860 5.215405 5.449237 6.026054 4.232833 4.989705 5.725131 5.145142 3.972615 5.978004 6.681239 6.666331 5.260709 2.690252 1.485444 3.388402 4.444009 0.000000 5.215748 6.536348 7.572056 7.481668 6.334788 4.390155 6.889888 8.596567 8.443361 6.477701 3.924003 5.112269 2.555532 4.459847 5.754124 5.125148 5.189994 5.892752 4.139023 5.257197 6.123271 5.235963 4.371488 6.318799 6.931589 7.107913 5.722995 3.585357 2.162689 4.449049 5.491793 1.119145 0.000000 6.908341 8.200569 8.590893 7.781631 6.418087 6.737190 9.019350 9.660835 8.325295 5.824985 4.491373 5.926015 4.385734 3.523802 5.720735 6.167937 6.663131 7.036360 5.518203 4.790516 4.878897 5.330065 3.760772 5.636717 6.587551 5.795933 4.823281 2.398707 3.154314 1.202860 2.033853 3.345898 4.418050 0.000000 6.464804 7.845222 8.661519 8.263365 6.954328 5.860782 8.393019 9.740091 9.085657 6.773742 4.506017 5.962068 3.534382 4.392270 6.422508 6.218874 6.430529 7.088772 5.297866 5.622361 6.203044 5.762503 4.564251 6.767952 7.563469 7.326354 6.017877 3.153466 2.400497 3.337861 4.403569 1.202815 2.034031 2.947178 0.000000 C12H16BN4O2(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 0 242.96499999999992 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:2.2656,-1.2109,-1.0312;3.647,-1.1717,-1.0744;4.3578,-.9527,.1066;3.6589,-.782,1.3023;2.2771,-.8308,1.2873;1.6235,-1.3661,-1.9009;4.1572,-1.3078,-2.0279;5.4486,-.9136,.0947;4.1785,-.6073,2.2444;1.6443,-.698,2.1674;.0943,-1.0189,.1378;1.6064,-1.043,.1351;-.6665,-1.1765,-1.0647;-.6543,-.7519,1.3292;.5543,2.965,-.3956;.9921,2.1383,-1.4943;.7584,2.6288,-2.4524;2.0848,1.9988,-1.4513;.5103,1.1347,-1.5156;-.8738,3.1863,-.418;-1.161,3.8917,.3766;-1.1747,3.625,-1.3816;-1.4629,2.2527,-.2712;1.0097,2.4982,.8924;2.102,2.3501,.8761;.7898,3.2512,1.6655;.529,1.5473,1.2147;-1.8802,-.7095,.8489;-1.8901,-.9912,-.6128;-2.994,-.2924,1.7393;-2.6988,-.3347,2.8179;-3.0421,-1.1668,-1.534;-2.7084,-1.2306,-2.6004;-4.0713,.1075,1.3835;-4.1962,-1.2789,-1.2142; 0.5309879 0.2478447 0.2169478 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= 363 363 363 363 363 MxSgAt= 35 MxSgA2= 35. 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= 363 363 363 363 363 MxSgAt= 35 MxSgA2= 35. 1 0.7666 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 C C C C C H H H H H B N N N N C H H H C H H H C H H H C C C H C H O O 13 13 13 13 13 1 1 1 1 1 11 14 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 13 1 17 17 0.01772 -0.01309 0.01794 -0.01314 0.01776 -0.00133 0.00062 -0.00144 0.00063 -0.00134 0.04108 -0.04087 -0.01320 -0.01402 0.00225 0.00227 0.00014 -0.00004 0.00014 0.00028 -0.00000 0.00000 0.00004 0.00042 0.00007 0.00010 0.00014 0.03649 0.03423 -0.02443 0.00003 -0.02355 0.00002 0.03153 0.02978 19.91931 -14.71142 20.17272 -14.77597 19.96378 -5.95888 2.78057 -6.42430 2.79520 -5.99561 58.92380 -13.20502 -4.26514 -4.53010 0.72556 2.55042 0.61908 -0.16762 0.62692 0.31620 -0.00575 0.00729 0.17963 0.47155 0.30532 0.43619 0.62813 41.02720 38.48644 -27.46789 0.15343 -26.47746 0.09793 -19.11330 -18.05346 7.10771 -5.24940 7.19813 -5.27243 7.12357 -2.12628 0.99218 -2.29235 0.99740 -2.13938 21.02548 -4.71188 -1.52191 -1.61645 0.25890 0.91005 0.22090 -0.05981 0.22370 0.11283 -0.00205 0.00260 0.06410 0.16826 0.10895 0.15564 0.22413 14.63953 13.73292 -9.80123 0.05475 -9.44782 0.03494 -6.82010 -6.44193 6.64437 -4.90720 6.72890 -4.92873 6.65920 -1.98767 0.92750 -2.14292 0.93238 -1.99992 19.65486 -4.40472 -1.42270 -1.51108 0.24202 0.85073 0.20650 -0.05591 0.20912 0.10547 -0.00192 0.00243 0.05992 0.15729 0.10185 0.14550 0.20952 13.68520 12.83769 -9.16230 0.05118 -8.83193 0.03266 -6.37551 -6.02199 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 -0.043571 0.025285 -0.046120 0.025271 -0.042711 0.000264 0.002706 0.007739 0.002655 0.000092 -0.092309 0.045933 -0.036429 -0.033235 0.002509 0.001726 -0.000626 0.000497 -0.001905 -0.000610 -0.000484 -0.000564 -0.001103 0.000665 0.000937 -0.000181 -0.000005 -0.130687 -0.122690 0.026422 0.001373 0.024808 0.001457 -0.163731 -0.152594 0.092240 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O 17 4.98831231e+00 -7.90291246e-01 7.47339075e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 1 1 1 1 1 5 7 7 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 1 6 1 8 8 -0.001059095 -0.000153232 0.000266016 0.000521320 0.000001676 -0.000011667 -0.000978848 -0.000058651 0.000035570 0.000328782 0.000061723 0.000017976 -0.000995357 -0.000072259 -0.000285404 0.000207634 0.000038697 -0.000284206 -0.000090738 0.000008820 0.000016777 0.000032439 -0.000004643 0.000030534 -0.000062842 -0.000003391 0.000019600 0.000290154 -0.000034271 0.000231667 -0.002955257 0.000131522 -0.000128487 0.001675955 0.000285418 -0.000001357 -0.009491893 0.000213569 -0.005798987 -0.007896172 -0.001665352 0.005052723 -0.000201443 0.000722638 -0.000033206 0.000303039 -0.000342480 -0.001113326 -0.000060809 0.000208147 0.000078626 0.000026441 0.000050914 -0.000081334 -0.000018834 -0.000311763 0.001312056 0.000010674 -0.000398655 0.000023066 -0.000075841 0.000085677 -0.000018250 0.000041132 0.000054508 0.000047076 -0.000010792 0.000007351 0.000091843 0.000296550 -0.000531595 -0.000241158 0.000161707 -0.000028106 -0.000013915 -0.000106335 0.000162291 0.000042356 -0.000233629 0.000087273 0.000245505 0.021818346 0.005079351 -0.039479356 0.019355703 -0.004384627 0.041339551 0.073988214 -0.001192844 0.090832107 -0.015487111 0.001328170 -0.024235744 0.075260228 0.026785470 -0.089955890 -0.015424264 -0.006478897 0.023426213 -0.069966356 -0.004413998 -0.033394721 -0.069202702 -0.015238449 0.031967749 0.090832107 0.021005343 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7642 0.7637 0.7631 0.7636 0.7636 0.7634 0.7636 0.7636 0.7635 0.7635 0.7635 0.7636 0.7637 0.7637 0.7638 0.7638 0.7639 0.7639 0.7639 0.7639 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7638 0.7639 0.7639 0.7638 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 open 1 1 1 -860.283775458135 -860.283776169508 -0.000000711373 -860.283776224373 -0.000000054865 -860.283776227555 -0.000000003182 -860.283776229860 -0.000000002305 -860.283776229981 -0.000000000121 -860.283776230024 -0.000000000043 -860.283776230020 0.000000000005 -860.283776230 8 0.7639 8.517558669393e+02 -4.771907769310e+03 1.673995917841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 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. 0.7639 (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 C C C C C H H H H H B N N N N C H H H C H H H C H H H C C C H C H O O 13 13 13 13 13 1 1 1 1 1 11 14 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 13 1 17 17 0.01661 -0.01245 0.01699 -0.01246 0.01664 -0.00126 0.00059 -0.00136 0.00059 -0.00126 0.03997 -0.03974 -0.01281 -0.01314 0.00186 0.00192 0.00012 0.00002 0.00003 0.00121 -0.00001 -0.00001 0.00000 0.00136 0.00004 0.00011 0.00008 0.03331 0.03348 -0.02044 -0.00002 -0.02047 -0.00006 0.02780 0.02795 18.66902 -14.00030 19.10300 -14.01174 18.70720 -5.63708 2.64618 -6.07198 2.64648 -5.63927 57.33419 -12.83896 -4.13765 -4.24716 0.59985 2.16289 0.53602 0.09623 0.14914 1.36053 -0.03367 -0.04799 0.00998 1.53052 0.15676 0.47562 0.35582 37.45128 37.63246 -22.98255 -0.10109 -23.00834 -0.28250 -16.85306 -16.94097 6.66157 -4.99565 6.81643 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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)|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)|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) 0 2-A -860.2837762 0.763871 0. 0.750172 9.829E-9 3.728E-6 -3.7420797,-0.6252499,4.3673296,9.4519485,0.6550334,0.2858083 C01 [X(C12H16B1N4O2)] -4.9315849 -1.1460942 0.09558 0.000006828 0.000001873 -0.000007780 -0.000006017 -0.000000608 -0.000001996 0.000000426 -0.000001092 0.000005966 0.000006704 0.000001509 -0.000001896 -0.000009619 -0.000003114 -0.000009600 -0.000001066 -0.000000329 0.000000784 0.000000241 0.000000843 -0.000000047 0.000000099 -0.000000307 -0.000001274 -0.000000256 -0.000001140 -0.000000144 0.000002224 -0.000000368 0.000003502 0.000002559 -0.000003426 0.000011093 0.000001097 0.000002486 0.000010481 -0.000012371 -0.000002252 0.000000255 0.000003514 0.000003032 -0.000010803 0.000000094 -0.000000739 0.000003439 0.000005323 0.000000521 0.000000557 -0.000001836 0.000000119 0.000000731 -0.000001841 -0.000002618 -0.000000136 -0.000000998 0.000000116 -0.000002535 -0.000002142 0.000003370 -0.000001778 0.000000394 0.000000420 0.000000381 0.000000245 -0.000000658 0.000000089 0.000002050 0.000001076 -0.000000384 -0.000000988 0.000000201 -0.000000432 -0.000000622 0.000001520 -0.000000919 0.000002946 -0.000001323 -0.000000313 -0.000002676 -0.000001992 -0.000001262 -0.000002464 -0.000003096 0.000004111 0.000009623 0.000003616 -0.000003482 0.000003179 -0.000001246 0.000005018 -0.000000474 0.000000339 -0.000000426 -0.000008854 0.000002393 0.000001183 0.000002906 -0.000000334 0.000000181 -0.000001374 0.000001788 -0.000005194 0.000003146 -0.000000580 0.000002626 242.96499999999992 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:-1.9645,-1.4061,1.141;-3.3377,-1.5478,1.2181;-4.0935,-1.4911,.0463;-3.4463,-1.2964,-1.1747;-2.0704,-1.1608,-1.1932;-1.2911,-1.4261,2.0007;-3.807,-1.6969,2.1905;-5.1793,-1.5963,.0845;-4.0022,-1.2448,-2.1108;-1.4776,-.9946,-2.0952;.1393,-.9937,-.0928;-1.3557,-1.2177,-.0493;.9368,-.9818,1.0961;.8229,-.6968,-1.3157;-.839,2.9176,.2415;-1.1416,2.1029,1.3933;-.9576,2.6726,2.3178;-2.2064,1.8177,1.3863;-.5296,1.1747,1.455;.5469,3.3271,.215;.7222,4.0189,-.6229;.8045,3.8549,1.1459;1.2526,2.473,.1023;-1.2521,2.3235,-1.0077;-2.3143,2.0332,-.9551;-1.1495,3.0547,-1.825;-.6548,1.4283,-1.2918;2.041,-.4656,-.8704;2.116,-.6616,.6033;3.0721,.045,-1.8103;2.7648,-.0961,-2.8771;3.2983,-.6314,1.5022;2.9962,-.6793,2.5787;4.0927,.6032,-1.5044;4.4508,-.6073,1.1587; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 99 C1[X(C12H16BN4O2)] 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 0 242.96499999999992 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:-1.9645,-1.4061,1.141;-3.3377,-1.5478,1.2181;-4.0934,-1.4911,.0463;-3.4463,-1.2964,-1.1747;-2.0704,-1.1608,-1.1932;-1.2911,-1.4261,2.0007;-3.807,-1.6969,2.1905;-5.1793,-1.5963,.0845;-4.0022,-1.2448,-2.1108;-1.4776,-.9946,-2.0952;.1393,-.9937,-.0928;-1.3557,-1.2177,-.0493;.9368,-.9818,1.0961;.8229,-.6968,-1.3157;-.839,2.9176,.2415;-1.1416,2.1029,1.3933;-.9576,2.6726,2.3178;-2.2064,1.8177,1.3863;-.5296,1.1747,1.455;.5469,3.3271,.215;.7222,4.0189,-.6229;.8045,3.8549,1.1459;1.2526,2.473,.1023;-1.2521,2.3235,-1.0077;-2.3143,2.0332,-.9551;-1.1495,3.0547,-1.825;-.6548,1.4283,-1.2918;2.041,-.4656,-.8704;2.116,-.6616,.6033;3.0721,.045,-1.8103;2.7648,-.0961,-2.8771;3.2983,-.6314,1.5022;2.9962,-.6793,2.5787;4.0927,.6032,-1.5044;4.4508,-.6073,1.1587; 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 12 12 12 12 12 1 1 1 1 1 11 14 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 1 1 1 1 1 3 2 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_TMA_2.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 1 1 1 2 2 3 3 4 4 5 5 10 11 11 11 11 13 13 14 15 15 15 16 16 16 20 20 20 24 24 24 28 28 29 30 30 32 32 2 6 12 3 7 4 8 5 9 10 12 27 12 13 14 19 19 29 28 16 20 24 17 18 19 21 22 23 25 26 27 29 30 32 31 34 33 35 1.3826 1.0922 1.3502 1.3956 1.09 1.3955 1.0916 1.3827 1.09 1.0921 1.35 2.682 1.5123 1.4317 1.4322 2.7468 2.6324 1.3175 1.3174 1.4429 1.4454 1.4436 1.1014 1.1024 1.1135 1.1006 1.1007 1.1137 1.1024 1.1014 1.1131 1.4886 1.4857 1.4854 1.1191 1.2029 1.1191 1.2028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 5 12 12 12 13 14 1 1 5 11 19 11 16 16 20 15 15 15 17 17 18 11 13 15 15 15 21 21 22 15 15 15 25 25 26 10 14 14 29 13 13 28 28 28 31 29 29 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 12 12 12 13 13 14 15 15 15 16 16 16 16 16 16 19 19 20 20 20 20 20 20 24 24 24 24 24 24 27 28 28 28 29 29 29 30 30 30 32 32 32 6 12 12 3 7 7 4 8 8 5 9 9 10 12 12 27 13 14 19 14 19 5 11 11 29 29 28 20 24 24 17 18 19 18 19 19 16 16 21 22 23 22 23 23 25 26 27 26 27 27 24 29 30 30 28 32 32 31 34 34 33 35 35 124.5089 120.7508 114.7385 119.1337 119.4349 121.4309 119.2883 120.3538 120.3578 119.1329 121.4352 119.4313 124.4767 120.7533 114.7678 93.2398 121.8744 121.8105 81.9508 116.1984 115.7038 120.9407 119.4569 119.5214 100.9531 110.5166 100.9014 112.0638 113.4771 112.0279 110.0567 110.0916 113.5591 107.4878 107.0306 108.3936 139.5242 168.9579 110.1693 110.1688 113.0913 107.7739 107.696 107.7579 110.0445 110.0127 113.477 107.4562 108.507 107.1291 129.6749 110.9843 119.2218 129.5383 110.9277 119.4032 129.5296 111.6667 125.9783 122.2687 111.4931 126.172 122.2854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 12 4 4 10 10 5 13 13 14 14 19 19 12 14 12 13 19 12 14 29 11 11 19 19 11 11 20 20 20 24 24 24 16 16 16 24 24 24 16 16 16 20 20 20 15 15 17 17 18 18 15 25 26 14 14 30 30 14 14 29 29 13 13 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 10 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 10 10 12 12 12 12 27 12 12 12 12 12 12 13 13 14 14 14 19 19 19 29 29 29 29 28 28 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 19 19 19 19 19 19 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 3 7 3 7 5 11 5 11 4 8 4 8 5 9 5 9 10 12 10 12 27 27 1 11 1 11 24 1 5 1 5 1 5 29 29 28 28 28 16 16 16 28 32 28 32 29 30 17 18 19 17 18 19 21 22 23 21 22 23 25 26 27 25 26 27 11 13 11 13 11 13 10 10 10 13 32 13 32 31 34 31 34 33 35 33 35 179.3648 -0.3785 -0.1273 -179.8707 0.0964 176.8083 -179.4429 -2.731 0.1609 -179.7383 179.899 -0.0003 -0.1639 -179.8936 179.7354 0.0057 -179.2998 0.1334 0.4354 179.8686 115.7762 -63.6873 -0.0994 -176.8092 179.3859 2.6761 -57.2368 0.326 177.0851 -175.597 1.1621 -60.2728 116.4863 -175.5044 0.6346 174.5211 -1.6206 77.8769 -60.9867 60.5301 65.1323 0.5584 -175.5496 -81.7106 102.1814 1.8352 -172.9033 61.1439 179.4496 -58.8123 -170.7393 -52.4336 69.3045 -174.9036 -56.1287 64.5233 56.2155 174.9903 -64.3576 52.4337 170.645 -69.3592 -179.4311 -61.2197 58.7761 -52.8719 -27.7587 -174.5306 -149.4174 69.8072 94.9204 131.1389 8.4929 -107.2404 -1.6939 173.9091 172.3494 -12.0476 -16.3126 160.3528 170.0617 -13.2729 -12.4249 165.0501 172.29 -10.235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00057 0.00143 0.00167 0.00197 0.00280 0.00360 0.00391 0.00487 0.00503 0.00796 0.00846 0.00981 0.01078 0.01423 0.01587 0.01626 0.01723 0.01876 0.02198 0.02425 0.02488 0.02596 0.02827 0.02919 0.03097 0.03156 0.03329 0.04247 0.04798 0.05299 0.06078 0.06179 0.06462 0.07076 0.07496 0.07537 0.08311 0.09530 0.09575 0.10582 0.10859 0.11028 0.11772 0.12131 0.12518 0.12793 0.13129 0.13489 0.13667 0.14367 0.15362 0.15882 0.15938 0.17083 0.18201 0.18906 0.19010 0.19229 0.20229 0.20570 0.20862 0.20959 0.21712 0.25689 0.27594 0.28924 0.29174 0.29518 0.30683 0.30726 0.30753 0.30883 0.31967 0.33335 0.33542 0.33865 0.34008 0.34075 0.34244 0.34352 0.35519 0.35833 0.36645 0.36780 0.36908 0.37140 0.37198 0.37762 0.39327 0.43848 0.44855 0.46810 0.50150 0.51312 0.55102 0.61501 0.91733 0.93059 Angle between quadratic step and forces= 81.64 degrees. 1 2 0.00064592 0.00000027 0.00000012 0.00000004 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 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 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 2.61277 2.06391 2.55146 2.63732 2.05980 2.63706 2.06280 2.61299 2.05980 2.06376 2.55116 5.06820 2.85775 2.70545 2.70639 5.19071 4.97453 2.48975 2.48949 2.72674 2.73136 2.72803 2.08138 2.08329 2.10421 2.07989 2.07997 2.10465 2.08327 2.08143 2.10350 2.81312 2.80751 2.80708 2.11476 2.27308 2.11488 2.27299 2.17309 2.10750 2.00257 2.07928 2.08453 2.11937 2.08197 2.10057 2.10064 2.07926 2.11944 2.08447 2.17253 2.10754 2.00308 1.62734 2.12711 2.12599 1.43031 2.02804 2.01941 2.11081 2.08492 2.08604 1.76196 1.92888 1.76106 1.95588 1.98055 1.95526 1.92085 1.92146 1.98198 1.87602 1.86804 1.89183 2.43516 2.94887 1.92282 1.92281 1.97382 1.88101 1.87965 1.88073 1.92064 1.92008 1.98055 1.87546 1.89380 1.86976 2.26325 1.93704 2.08081 2.26087 1.93605 2.08398 2.26072 1.94895 2.19874 2.13399 1.94592 2.20212 2.13428 3.13051 -0.00661 -0.00222 -3.13934 0.00168 3.08589 -3.13187 -0.04766 0.00281 -3.13703 3.13983 -0.00000 -0.00286 -3.13974 3.13697 0.00010 -3.12937 0.00233 0.00760 3.13930 2.02068 -1.11155 -0.00174 -3.08590 3.13088 0.04671 -0.99897 0.00569 3.09072 -3.06475 0.02028 -1.05196 2.03307 -3.06313 0.01108 3.04597 -0.02829 1.35921 -1.06442 1.05645 1.13677 0.00975 -3.06392 -1.42612 1.78340 0.03203 -3.01773 1.06716 3.13199 -1.02647 -2.97996 -0.91514 1.20959 -3.05264 -0.97963 1.12614 0.98115 3.05416 -1.12325 0.91514 2.97832 -1.21055 -3.13166 -1.06849 1.02584 -0.92279 -0.48448 -3.04613 -2.60783 1.21837 1.65667 2.28881 0.14823 -1.87170 -0.02956 3.03529 3.00806 -0.21027 -0.28471 2.79868 2.96814 -0.23166 -0.21685 2.88067 3.00703 -0.17863 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00155 0.00000 -0.00003 0.00003 0.00020 -0.00177 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00004 -0.00064 0.00001 -0.00003 0.00035 0.00001 0.00029 0.00000 0.00002 -0.00002 -0.00000 -0.00010 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00025 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00048 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00017 0.00018 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00009 0.00011 0.00065 0.00067 0.00015 0.00004 -0.00012 -0.00002 -0.00076 0.00080 0.00098 0.00266 -0.00005 -0.00012 -0.00077 -0.00084 -0.00001 -0.00005 0.00007 0.00005 0.00001 0.00009 0.00008 0.00003 0.00019 0.00019 0.00017 0.00020 0.00019 0.00018 0.00049 0.00051 0.00048 0.00051 0.00053 0.00051 -0.00055 -0.00241 -0.00060 -0.00246 -0.00060 -0.00246 0.00045 0.00042 0.00043 0.00004 0.00012 0.00007 0.00015 0.00002 -0.00001 -0.00002 -0.00004 0.00022 0.00024 0.00013 0.00015 0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00155 0.00000 -0.00003 0.00003 0.00020 -0.00177 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00004 -0.00064 0.00001 -0.00003 0.00035 0.00001 0.00029 0.00000 0.00002 -0.00002 -0.00000 -0.00010 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00025 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00048 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00017 0.00018 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00009 0.00011 0.00065 0.00067 0.00015 0.00004 -0.00012 -0.00002 -0.00076 0.00080 0.00098 0.00266 -0.00005 -0.00012 -0.00077 -0.00084 -0.00001 -0.00005 0.00007 0.00005 0.00001 0.00009 0.00008 0.00003 0.00019 0.00019 0.00017 0.00020 0.00019 0.00018 0.00049 0.00051 0.00048 0.00051 0.00053 0.00051 -0.00055 -0.00241 -0.00060 -0.00246 -0.00060 -0.00246 0.00045 0.00042 0.00043 0.00004 0.00012 0.00007 0.00015 0.00002 -0.00001 -0.00002 -0.00004 0.00022 0.00024 0.00013 0.00015 2.61279 2.06391 2.55144 2.63730 2.05980 2.63708 2.06280 2.61297 2.05980 2.06376 2.55118 5.06975 2.85776 2.70542 2.70642 5.19091 4.97276 2.48978 2.48948 2.72675 2.73136 2.72802 2.08139 2.08330 2.10420 2.07989 2.07997 2.10465 2.08328 2.08143 2.10352 2.81311 2.80753 2.80707 2.11477 2.27307 2.11487 2.27300 2.17307 2.10750 2.00258 2.07927 2.08453 2.11938 2.08197 2.10058 2.10063 2.07926 2.11943 2.08448 2.17257 2.10754 2.00304 1.62670 2.12712 2.12597 1.43066 2.02805 2.01970 2.11081 2.08494 2.08602 1.76196 1.92878 1.76105 1.95590 1.98052 1.95528 1.92087 1.92145 1.98197 1.87600 1.86808 1.89181 2.43491 2.94887 1.92283 1.92280 1.97384 1.88101 1.87965 1.88071 1.92065 1.92007 1.98058 1.87548 1.89379 1.86972 2.26374 1.93705 2.08075 2.26092 1.93605 2.08397 2.26074 1.94891 2.19879 2.13398 1.94593 2.20213 2.13426 3.13053 -0.00658 -0.00220 -3.13931 0.00167 3.08589 -3.13189 -0.04767 0.00280 -3.13704 3.13981 -0.00002 -0.00286 -3.13975 3.13697 0.00009 -3.12935 0.00234 0.00763 3.13932 2.02084 -1.11137 -0.00174 -3.08592 3.13086 0.04667 -0.99901 0.00568 3.09072 -3.06465 0.02039 -1.05131 2.03374 -3.06298 0.01112 3.04585 -0.02831 1.35845 -1.06362 1.05743 1.13943 0.00970 -3.06404 -1.42688 1.78256 0.03202 -3.01778 1.06723 3.13204 -1.02646 -2.97988 -0.91506 1.20962 -3.05245 -0.97944 1.12632 0.98135 3.05435 -1.12307 0.91563 2.97883 -1.21006 -3.13115 -1.06795 1.02634 -0.92334 -0.48689 -3.04673 -2.61028 1.21777 1.65422 2.28925 0.14865 -1.87127 -0.02953 3.03541 3.00814 -0.21012 -0.28469 2.79868 2.96812 -0.23170 -0.21664 2.88091 3.00716 -0.17848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002204 0.000646 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.316638e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 346 A 346 587 365 69 68 1385.8993990908 35 35 35 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 -0.0271907916 0.000000 1.382621 0.000000 2.395458 1.395610 0.000000 2.751427 2.408434 1.395472 0.000000 2.349438 2.751396 2.395427 1.382735 0.000000 1.092173 2.194422 3.417166 3.839880 3.298246 0.000000 2.140321 1.089999 2.173100 3.408106 3.840941 2.537523 0.000000 3.389286 2.163095 1.091585 2.163013 3.389305 4.338012 2.515661 0.000000 3.840970 3.408154 2.173020 1.089999 2.140385 4.928253 4.329474 2.515658 0.000000 3.298435 3.839807 3.416861 2.194141 1.092096 4.122813 4.928192 4.337685 2.537026 0.000000 2.473480 3.756937 4.264115 3.757489 2.474150 2.572083 4.613152 5.355516 4.613878 2.573769 0.000000 1.350177 2.375628 2.753052 2.375616 1.350014 2.061557 3.354928 3.844633 3.354859 2.061684 1.512258 0.000000 2.932518 4.313525 5.163840 4.946465 3.783675 2.445299 4.920687 6.229578 5.894755 4.001811 1.431663 2.573543 0.000000 3.782599 4.945167 5.162954 4.313410 2.932789 3.999940 5.893210 6.228610 4.920804 2.447181 1.432160 2.573177 2.431284 0.000000 4.557485 5.209335 5.483267 5.153776 4.495321 4.708223 5.822501 6.263999 5.732817 4.601538 4.045683 4.177582 4.369171 4.272095 0.000000 3.613043 4.263948 4.842010 4.843726 4.266643 3.584018 4.709417 5.630278 5.627590 4.677377 3.665790 3.626719 3.731395 4.363025 1.442927 0.000000 4.362892 4.968517 5.685971 5.843320 5.316044 4.124487 5.218055 6.405769 6.650506 5.761463 4.522830 4.571208 4.293712 5.265481 2.094098 1.101421 0.000000 3.242170 3.554515 4.037909 4.218235 3.942533 3.425998 3.944729 4.710379 4.983368 4.534505 3.948931 3.463831 4.219165 4.774953 2.095300 1.102428 1.777143 0.000000 2.969510 3.918322 4.668183 4.639899 3.852430 2.764382 4.419086 5.583538 5.534292 4.267204 2.746806 2.944247 2.632408 3.606717 2.146230 1.113501 1.780846 1.797199 0.000000 5.437648 6.313543 6.691499 6.265258 5.382758 5.400027 6.935401 7.552847 6.856110 5.302211 4.350922 4.934023 4.415344 4.314039 1.445372 2.395407 2.667143 3.351275 2.707304 0.000000 6.305582 7.131623 7.348337 6.777380 5.912048 6.370624 7.816617 8.176666 7.227751 5.669410 5.074131 5.662851 5.292235 4.767298 2.097022 3.348129 3.644488 4.178440 3.738234 1.100629 0.000000 5.945200 6.808218 7.333388 7.070362 6.236416 5.745540 7.292432 8.163776 7.727728 6.263459 5.048322 5.641402 4.838724 5.174665 2.097048 2.630178 2.424074 3.643311 3.009795 1.100672 1.778333 0.000000 5.145502 6.203436 6.655629 6.157809 5.091613 5.027694 6.881038 7.611070 6.806842 4.930270 3.646297 4.521830 3.608729 3.498928 2.142937 2.745169 3.135864 3.747441 2.586872 1.113730 1.788011 1.788751 0.000000 4.362873 4.928605 4.871909 4.236308 3.583899 4.807453 5.737600 5.655142 4.638244 3.499135 3.711738 3.670048 4.488020 3.677284 1.443609 2.413654 3.356725 2.626394 2.811880 2.395468 2.630589 3.348495 2.743670 0.000000 4.042893 4.312062 4.072943 3.523628 3.212125 4.663725 5.102627 4.739425 3.863990 3.341854 3.990721 3.508220 4.885420 4.174279 2.095301 2.625852 3.600186 2.353768 3.119400 3.351017 3.643266 4.178434 3.746204 1.102420 0.000000 5.418544 5.935665 5.730011 4.962917 4.360929 5.893545 6.764973 6.443394 5.167777 4.071637 4.588182 4.631306 5.401761 4.268871 2.094162 3.356129 4.164826 3.599997 3.831091 2.667063 2.424390 3.644777 3.134119 1.101446 1.776798 0.000000 3.958260 4.728091 4.705063 3.902581 2.952410 4.403765 5.641824 5.613674 4.361370 2.681975 2.816770 3.006006 3.747504 2.588367 2.145551 2.811099 3.830129 3.119609 2.761376 2.705580 3.009111 3.736377 2.583218 1.113126 1.798170 1.781696 0.000000 4.579779 5.870538 6.286753 5.558181 4.182197 4.502121 6.714529 7.370389 6.218226 3.763061 2.121366 3.574523 2.313659 1.317380 4.580124 4.674467 5.385635 5.324208 3.834888 4.218484 4.680919 4.925562 3.194218 4.317690 5.021929 4.845941 3.321355 0.000000 4.182567 5.559308 6.289337 5.873997 4.582845 3.761088 6.218791 7.373197 6.718617 4.506370 2.121864 3.575989 1.317519 2.314330 4.655549 4.344908 4.848022 5.044144 3.331144 4.303825 5.035173 4.734212 3.289681 4.780186 5.414612 5.511000 3.954267 1.488639 0.000000 6.015232 7.265892 7.559825 6.685258 5.317841 5.977093 8.146344 8.623735 7.197190 4.675640 3.553897 4.929547 3.749805 2.419437 5.268695 5.679198 6.339117 6.420579 4.991082 4.609913 4.766921 5.328839 3.586591 4.953209 5.804944 5.184626 4.008933 1.485670 2.690554 0.000000 6.342548 7.491249 7.584713 6.551125 5.229562 6.481732 8.451791 8.609903 6.906496 4.406472 3.930885 5.121819 4.462369 2.563193 5.638843 6.191317 6.964901 6.822989 5.588895 5.118527 5.117294 5.969753 4.214707 5.048267 5.833156 5.133874 4.065759 2.165004 3.585292 1.119083 0.000000 5.331721 6.704935 7.582630 7.286786 6.030545 4.684318 7.217644 8.649254 8.168688 5.990186 3.557282 4.940634 2.421587 3.751290 5.594860 5.215405 5.449237 6.026054 4.232833 4.989705 5.725131 5.145142 3.972615 5.978004 6.681239 6.666331 5.260709 2.690252 1.485444 3.388402 4.444009 0.000000 5.215748 6.536348 7.572056 7.481668 6.334788 4.390155 6.889888 8.596567 8.443361 6.477701 3.924003 5.112269 2.555532 4.459847 5.754124 5.125148 5.189994 5.892752 4.139023 5.257197 6.123271 5.235963 4.371488 6.318799 6.931589 7.107913 5.722995 3.585357 2.162689 4.449049 5.491793 1.119145 0.000000 6.908341 8.200569 8.590893 7.781631 6.418087 6.737190 9.019350 9.660835 8.325295 5.824985 4.491373 5.926015 4.385734 3.523802 5.720735 6.167937 6.663131 7.036360 5.518203 4.790516 4.878897 5.330065 3.760772 5.636717 6.587551 5.795933 4.823281 2.398707 3.154314 1.202860 2.033853 3.345898 4.418050 0.000000 6.464804 7.845222 8.661519 8.263365 6.954328 5.860782 8.393019 9.740091 9.085657 6.773742 4.506017 5.962068 3.534382 4.392270 6.422508 6.218874 6.430529 7.088772 5.297866 5.622361 6.203044 5.762503 4.564251 6.767952 7.563469 7.326354 6.017877 3.153466 2.400497 3.337861 4.403569 1.202815 2.034031 2.947178 0.000000 C12H16BN4O2(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 0 242.96499999999992 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:2.2656,-1.2109,-1.0312;3.647,-1.1717,-1.0744;4.3578,-.9527,.1066;3.6589,-.782,1.3023;2.2771,-.8308,1.2873;1.6235,-1.3661,-1.9009;4.1572,-1.3078,-2.0279;5.4486,-.9136,.0947;4.1785,-.6073,2.2444;1.6443,-.698,2.1674;.0943,-1.0189,.1378;1.6064,-1.043,.1351;-.6665,-1.1765,-1.0647;-.6543,-.7519,1.3292;.5543,2.965,-.3956;.9921,2.1383,-1.4943;.7584,2.6288,-2.4524;2.0848,1.9988,-1.4513;.5103,1.1347,-1.5156;-.8738,3.1863,-.418;-1.161,3.8917,.3766;-1.1747,3.625,-1.3816;-1.4629,2.2527,-.2712;1.0097,2.4982,.8924;2.102,2.3501,.8761;.7898,3.2512,1.6655;.529,1.5473,1.2147;-1.8802,-.7095,.8489;-1.8901,-.9912,-.6128;-2.994,-.2924,1.7393;-2.6988,-.3347,2.8179;-3.0421,-1.1668,-1.534;-2.7084,-1.2306,-2.6004;-4.0713,.1075,1.3835;-4.1962,-1.2789,-1.2142; 0.5309879 0.2478447 0.2169478 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= 363 363 363 363 363 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -860.283776230031 -860.283776230 1 0.7639 8.517558654529e+02 -4.771907768595e+03 1.673995918612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572588416 LenY= 1572454750 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. 0.7639 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10543 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 3.41D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 4.70D+01 2.07D+00. 105 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 2.28D+00 3.49D-01. 105 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 6.07D-02 5.01D-02. 105 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 9.46D-04 6.03D-03. 105 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 1.14D-05 5.98D-04. 105 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.10D-07 3.27D-05. 74 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 1.14D-09 2.22D-06. 29 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 1.01D-11 2.20D-07. 3 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 9.73D-14 2.97D-08. 1 vectors produced by pass 10 Test12= 3.80D-14 1.00D-09 XBig12= 1.01D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.66D-15 Solved reduced A of dimension 842 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.355 -9.190 114.041 1.300 10.765 166.300 284.429 -6.937 126.369 0.795 11.587 196.396 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 C C C C C H H H H H B N N N N C H H H C H H H C H H H C C C H C H O O 13 13 13 13 13 1 1 1 1 1 11 14 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 13 1 17 17 0.01661 -0.01245 0.01699 -0.01246 0.01664 -0.00126 0.00059 -0.00136 0.00059 -0.00126 0.03997 -0.03974 -0.01281 -0.01314 0.00186 0.00192 0.00012 0.00002 0.00003 0.00121 -0.00001 -0.00001 0.00000 0.00136 0.00004 0.00011 0.00008 0.03331 0.03348 -0.02044 -0.00002 -0.02047 -0.00006 0.02780 0.02795 18.66899 -14.00027 19.10296 -14.01171 18.70716 -5.63708 2.64617 -6.07196 2.64647 -5.63926 57.33418 -12.83895 -4.13771 -4.24710 0.59985 2.16288 0.53602 0.09623 0.14914 1.36053 -0.03367 -0.04799 0.00997 1.53052 0.15676 0.47562 0.35581 37.45114 37.63263 -22.98265 -0.10106 -23.00840 -0.28245 -16.85315 -16.94099 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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) 0 2-A -860.2837762 0.763871 0. 0.750172 4.325E-9 3.722E-6 0.279619 0.2995477 -859.9842286 -859.9832844 -860.0574554 -3.7420821,-0.6252511,4.3673332,9.4519472,0.6550344,0.2858113 C01[X(C12H16B1N4O2)] -4.9315845 -1.1460943 0.0955781 -0.1828259 -0.0675972 0.2138814 -0.0513161 0.0839424 0.0372532 0.3194006 0.053693 0.0037776 0.0250188 0.0655391 -0.3181262 0.0259419 -0.0935905 -0.0350784 -0.1507143 -0.0369823 -0.0279373 -0.1666428 -0.043631 0.0125782 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Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C12H16BN4O2)] 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 0 242.96499999999992 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chk=4_adduct_TMA_2.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 12 12 12 12 12 1 1 1 1 1 11 14 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 1 1 1 1 1 3 2 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_TMA_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 924 A 813 A 813 1241 924 69 68 1385.8993990908 35 35 35 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 -0.0271907916 0.000000 1.382621 0.000000 2.395458 1.395610 0.000000 2.751427 2.408434 1.395472 0.000000 2.349438 2.751396 2.395427 1.382735 0.000000 1.092173 2.194422 3.417166 3.839880 3.298246 0.000000 2.140321 1.089999 2.173100 3.408106 3.840941 2.537523 0.000000 3.389286 2.163095 1.091585 2.163013 3.389305 4.338012 2.515661 0.000000 3.840970 3.408154 2.173020 1.089999 2.140385 4.928253 4.329474 2.515658 0.000000 3.298435 3.839807 3.416861 2.194141 1.092096 4.122813 4.928192 4.337685 2.537026 0.000000 2.473480 3.756937 4.264115 3.757489 2.474150 2.572083 4.613152 5.355516 4.613878 2.573769 0.000000 1.350177 2.375628 2.753052 2.375616 1.350014 2.061557 3.354928 3.844633 3.354859 2.061684 1.512258 0.000000 2.932518 4.313525 5.163840 4.946465 3.783675 2.445299 4.920687 6.229578 5.894755 4.001811 1.431663 2.573543 0.000000 3.782599 4.945167 5.162954 4.313410 2.932789 3.999940 5.893210 6.228610 4.920804 2.447181 1.432160 2.573177 2.431284 0.000000 4.557485 5.209335 5.483267 5.153776 4.495321 4.708223 5.822501 6.263999 5.732817 4.601538 4.045683 4.177582 4.369171 4.272095 0.000000 3.613043 4.263948 4.842010 4.843726 4.266643 3.584018 4.709417 5.630278 5.627590 4.677377 3.665790 3.626719 3.731395 4.363025 1.442927 0.000000 4.362892 4.968517 5.685971 5.843320 5.316044 4.124487 5.218055 6.405769 6.650506 5.761463 4.522830 4.571208 4.293712 5.265481 2.094098 1.101421 0.000000 3.242170 3.554515 4.037909 4.218235 3.942533 3.425998 3.944729 4.710379 4.983368 4.534505 3.948931 3.463831 4.219165 4.774953 2.095300 1.102428 1.777143 0.000000 2.969510 3.918322 4.668183 4.639899 3.852430 2.764382 4.419086 5.583538 5.534292 4.267204 2.746806 2.944247 2.632408 3.606717 2.146230 1.113501 1.780846 1.797199 0.000000 5.437648 6.313543 6.691499 6.265258 5.382758 5.400027 6.935401 7.552847 6.856110 5.302211 4.350922 4.934023 4.415344 4.314039 1.445372 2.395407 2.667143 3.351275 2.707304 0.000000 6.305582 7.131623 7.348337 6.777380 5.912048 6.370624 7.816617 8.176666 7.227751 5.669410 5.074131 5.662851 5.292235 4.767298 2.097022 3.348129 3.644488 4.178440 3.738234 1.100629 0.000000 5.945200 6.808218 7.333388 7.070362 6.236416 5.745540 7.292432 8.163776 7.727728 6.263459 5.048322 5.641402 4.838724 5.174665 2.097048 2.630178 2.424074 3.643311 3.009795 1.100672 1.778333 0.000000 5.145502 6.203436 6.655629 6.157809 5.091613 5.027694 6.881038 7.611070 6.806842 4.930270 3.646297 4.521830 3.608729 3.498928 2.142937 2.745169 3.135864 3.747441 2.586872 1.113730 1.788011 1.788751 0.000000 4.362873 4.928605 4.871909 4.236308 3.583899 4.807453 5.737600 5.655142 4.638244 3.499135 3.711738 3.670048 4.488020 3.677284 1.443609 2.413654 3.356725 2.626394 2.811880 2.395468 2.630589 3.348495 2.743670 0.000000 4.042893 4.312062 4.072943 3.523628 3.212125 4.663725 5.102627 4.739425 3.863990 3.341854 3.990721 3.508220 4.885420 4.174279 2.095301 2.625852 3.600186 2.353768 3.119400 3.351017 3.643266 4.178434 3.746204 1.102420 0.000000 5.418544 5.935665 5.730011 4.962917 4.360929 5.893545 6.764973 6.443394 5.167777 4.071637 4.588182 4.631306 5.401761 4.268871 2.094162 3.356129 4.164826 3.599997 3.831091 2.667063 2.424390 3.644777 3.134119 1.101446 1.776798 0.000000 3.958260 4.728091 4.705063 3.902581 2.952410 4.403765 5.641824 5.613674 4.361370 2.681975 2.816770 3.006006 3.747504 2.588367 2.145551 2.811099 3.830129 3.119609 2.761376 2.705580 3.009111 3.736377 2.583218 1.113126 1.798170 1.781696 0.000000 4.579779 5.870538 6.286753 5.558181 4.182197 4.502121 6.714529 7.370389 6.218226 3.763061 2.121366 3.574523 2.313659 1.317380 4.580124 4.674467 5.385635 5.324208 3.834888 4.218484 4.680919 4.925562 3.194218 4.317690 5.021929 4.845941 3.321355 0.000000 4.182567 5.559308 6.289337 5.873997 4.582845 3.761088 6.218791 7.373197 6.718617 4.506370 2.121864 3.575989 1.317519 2.314330 4.655549 4.344908 4.848022 5.044144 3.331144 4.303825 5.035173 4.734212 3.289681 4.780186 5.414612 5.511000 3.954267 1.488639 0.000000 6.015232 7.265892 7.559825 6.685258 5.317841 5.977093 8.146344 8.623735 7.197190 4.675640 3.553897 4.929547 3.749805 2.419437 5.268695 5.679198 6.339117 6.420579 4.991082 4.609913 4.766921 5.328839 3.586591 4.953209 5.804944 5.184626 4.008933 1.485670 2.690554 0.000000 6.342548 7.491249 7.584713 6.551125 5.229562 6.481732 8.451791 8.609903 6.906496 4.406472 3.930885 5.121819 4.462369 2.563193 5.638843 6.191317 6.964901 6.822989 5.588895 5.118527 5.117294 5.969753 4.214707 5.048267 5.833156 5.133874 4.065759 2.165004 3.585292 1.119083 0.000000 5.331721 6.704935 7.582630 7.286786 6.030545 4.684318 7.217644 8.649254 8.168688 5.990186 3.557282 4.940634 2.421587 3.751290 5.594860 5.215405 5.449237 6.026054 4.232833 4.989705 5.725131 5.145142 3.972615 5.978004 6.681239 6.666331 5.260709 2.690252 1.485444 3.388402 4.444009 0.000000 5.215748 6.536348 7.572056 7.481668 6.334788 4.390155 6.889888 8.596567 8.443361 6.477701 3.924003 5.112269 2.555532 4.459847 5.754124 5.125148 5.189994 5.892752 4.139023 5.257197 6.123271 5.235963 4.371488 6.318799 6.931589 7.107913 5.722995 3.585357 2.162689 4.449049 5.491793 1.119145 0.000000 6.908341 8.200569 8.590893 7.781631 6.418087 6.737190 9.019350 9.660835 8.325295 5.824985 4.491373 5.926015 4.385734 3.523802 5.720735 6.167937 6.663131 7.036360 5.518203 4.790516 4.878897 5.330065 3.760772 5.636717 6.587551 5.795933 4.823281 2.398707 3.154314 1.202860 2.033853 3.345898 4.418050 0.000000 6.464804 7.845222 8.661519 8.263365 6.954328 5.860782 8.393019 9.740091 9.085657 6.773742 4.506017 5.962068 3.534382 4.392270 6.422508 6.218874 6.430529 7.088772 5.297866 5.622361 6.203044 5.762503 4.564251 6.767952 7.563469 7.326354 6.017877 3.153466 2.400497 3.337861 4.403569 1.202815 2.034031 2.947178 0.000000 C12H16BN4O2(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 0 242.96499999999992 AuxInfo=1/0/N:3,2,4,1,5,30,32,28,29,11,14,13,12,34,35;16,20,24,15/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;/rA:35nC3C3C3C3C3HHHHHBNN2N2NCHHHCHHHCHHHC3C3C3HC3HO1O1/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s1s5s11;s11;s11;;s15;s16;s16;s16;s15;s20;s20;s20;s15;s24;s24;s24;s14;s13s28;s28;s30;s29;s32;s30;s32;/rC:2.2656,-1.2109,-1.0312;3.647,-1.1717,-1.0744;4.3578,-.9527,.1066;3.6589,-.782,1.3023;2.2771,-.8308,1.2873;1.6235,-1.3661,-1.9009;4.1572,-1.3078,-2.0279;5.4486,-.9136,.0947;4.1785,-.6073,2.2444;1.6443,-.698,2.1674;.0943,-1.0189,.1378;1.6064,-1.043,.1351;-.6665,-1.1765,-1.0647;-.6543,-.7519,1.3292;.5543,2.965,-.3956;.9921,2.1383,-1.4943;.7584,2.6288,-2.4524;2.0848,1.9988,-1.4513;.5103,1.1347,-1.5156;-.8738,3.1863,-.418;-1.161,3.8917,.3766;-1.1747,3.625,-1.3816;-1.4629,2.2527,-.2712;1.0097,2.4982,.8924;2.102,2.3501,.8761;.7898,3.2512,1.6655;.529,1.5473,1.2147;-1.8802,-.7095,.8489;-1.8901,-.9912,-.6128;-2.994,-.2924,1.7393;-2.6988,-.3347,2.8179;-3.0421,-1.1668,-1.534;-2.7084,-1.2306,-2.6004;-4.0713,.1075,1.3835;-4.1962,-1.2789,-1.2142; 0.5309879 0.2478447 0.2169478 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= 914 914 914 914 914 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -860.788665836933 -860.895970897088 -0.107305060154 -861.227819779957 -0.331848882869 -861.228714125589 -0.000894345632 -861.228767550515 -0.000053424926 -861.228782087110 -0.000014536594 -861.228784190962 -0.000002103853 -861.228785248362 -0.000001057399 -861.228785819332 -0.000000570970 -861.228786230015 -0.000000410683 -861.228786358412 -0.000000128397 -861.228786402086 -0.000000043674 -861.228786420274 -0.000000018188 -861.228786423741 -0.000000003467 -861.228786424835 -0.000000001094 -861.228786424907 -0.000000000071 -861.228786425 16 0.7631 8.568627337329e+02 -4.778694646732e+03 1.674730918275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571136642 LenY= 1570281942 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. 0.7631 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 C C C C C H H H H H B N N N N C H H H C H H H C H H H C C C H C H O O 13 13 13 13 13 1 1 1 1 1 11 14 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 13 1 17 17 0.00575 -0.00591 0.00580 -0.00591 0.00575 -0.00115 0.00053 -0.00124 0.00053 -0.00115 0.01010 -0.02269 -0.00923 -0.00943 0.00137 0.00115 0.00013 0.00002 0.00008 0.00099 -0.00001 -0.00001 -0.00002 0.00084 0.00003 0.00012 0.00009 0.00641 0.00665 -0.01322 -0.00009 -0.01323 -0.00012 0.00886 0.00882 6.46346 -6.64305 6.51888 -6.64729 6.46767 -5.12163 2.35618 -5.55797 2.35728 -5.13339 14.48750 -7.33124 -2.98077 -3.04808 0.44361 1.29664 0.58984 0.09031 0.34955 1.10933 -0.05583 -0.06664 -0.09985 0.93931 0.15125 0.52296 0.39824 7.20816 7.48107 -14.86262 -0.38510 -14.86893 -0.55299 -5.37173 -5.34600 2.30632 -2.37041 2.32610 -2.37192 2.30782 -1.82752 0.84074 -1.98322 0.84114 -1.83172 5.16950 -2.61597 -1.06361 -1.08763 0.15829 0.46267 0.21047 0.03222 0.12473 0.39584 -0.01992 -0.02378 -0.03563 0.33517 0.05397 0.18661 0.14210 2.57205 2.66943 -5.30335 -0.13741 -5.30560 -0.19732 -1.91677 -1.90759 2.15598 -2.21588 2.17446 -2.21730 2.15738 -1.70839 0.78594 -1.85394 0.78630 -1.71232 4.83251 -2.44544 -0.99428 -1.01673 0.14797 0.43251 0.19675 0.03012 0.11660 0.37003 -0.01862 -0.02223 -0.03331 0.31332 0.05045 0.17444 0.13284 2.40438 2.49541 -4.95764 -0.12846 -4.95974 -0.18446 -1.79182 -1.78323 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 -0.039290 0.023158 -0.042751 0.023157 -0.039393 0.000622 0.002523 0.006759 0.002501 0.000568 -0.099686 0.046389 -0.050716 -0.045421 -0.001230 -0.001485 -0.000724 0.000477 -0.002019 -0.001466 -0.000864 -0.000892 -0.002153 -0.001271 0.000393 -0.000672 -0.001785 -0.135156 -0.143058 0.016831 -0.000848 0.022524 -0.000531 -0.060830 -0.142687 0.080758 -0.040713 0.087509 -0.040759 0.080308 -0.003025 -0.001630 -0.000329 -0.001671 -0.003167 0.190285 -0.093572 0.096631 0.089904 0.004184 0.005301 0.000654 0.000764 0.003251 0.003576 0.002022 0.001720 0.005614 0.004962 0.001239 0.001384 0.004987 0.264165 0.271811 -0.030029 -0.003365 -0.035821 -0.003869 0.215526 0.295439 -0.041468 0.017556 -0.044759 0.017602 -0.040915 0.002402 -0.000894 -0.006431 -0.000830 0.002598 -0.090599 0.047183 -0.045915 -0.044483 -0.002954 -0.003816 0.000070 -0.001242 -0.001232 -0.002110 -0.001158 -0.000827 -0.003461 -0.003691 -0.001632 -0.000712 -0.003202 -0.129009 -0.128754 0.013199 0.004213 0.013297 0.004400 -0.154696 -0.152752 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 -0.004678 0.002401 -0.005076 0.002124 -0.004169 -0.000078 0.000231 0.000193 -0.000088 -0.000252 0.013028 0.002179 0.014325 0.033361 0.003124 0.004966 0.000763 0.001407 0.003638 0.000396 0.000029 0.000016 0.000447 0.004407 0.001521 0.000796 0.003743 0.063761 0.029137 -0.017031 -0.001489 0.003635 0.000845 0.194381 -0.098617 -0.000017 0.000383 0.000805 -0.001164 0.001412 0.000438 0.000940 -0.000099 -0.000999 -0.000389 -0.002187 -0.000300 -0.011641 0.004491 -0.000411 -0.001078 -0.000334 -0.000756 -0.002427 -0.000061 -0.000062 0.000026 -0.000122 -0.000305 0.000351 0.000139 0.001332 -0.016458 -0.001171 -0.001131 -0.003877 0.002444 0.004054 -0.030921 0.017262 -0.019499 0.009826 -0.022236 0.009804 -0.021374 0.001206 0.000195 -0.001027 0.000070 0.000713 -0.050190 0.023747 -0.019803 -0.018940 -0.000938 -0.002222 -0.001600 -0.001196 -0.005265 -0.000752 0.000212 -0.001021 -0.001166 -0.000420 0.000503 0.001143 0.003248 -0.076699 -0.078477 0.004027 0.001850 0.004671 0.001234 -0.060377 -0.080651 0.1415 0.1573 0.9774 0.9892 0.0149 -0.1456 -0.0375 0.9874 -0.1535 -0.0446 -0.0394 0.084 -5.986 -5.281 11.267 -2.136 -1.885 4.021 -1.997 -1.762 3.758 1 C 13 -0.0352 0.9863 -0.1614 -0.1789 0.1527 0.9719 0.9832 0.0631 0.1711 -0.0424 0.019 0.0234 -5.691 2.553 3.137 -2.031 0.911 1.119 -1.898 0.852 1.046 2 C 13 0.0045 0.1616 0.9868 0.9993 0.0371 -0.0107 -0.0383 0.9862 -0.1613 -0.0484 -0.0429 0.0913 -6.494 -5.763 12.258 -2.317 -2.056 4.374 -2.166 -1.922 4.089 3 C 13 -0.0348 0.9862 -0.1617 0.1888 0.1654 0.968 0.9814 0.0032 -0.192 -0.0424 0.0191 0.0234 -5.695 2.556 3.139 -2.032 0.912 1.12 -1.9 0.853 1.047 4 C 13 -0.1331 0.1628 0.9776 0.9905 0.0569 0.1254 -0.0352 0.985 -0.1688 -0.0447 -0.0395 0.0841 -5.994 -5.294 11.288 -2.139 -1.889 4.028 -1.999 -1.766 3.765 5 C 13 0.0431 0.9767 -0.2103 0.9806 -0.0817 -0.1784 0.1914 0.1985 0.9612 -0.0033 5.0E-4 0.0027 -1.754 0.293 1.461 -0.626 0.105 0.521 -0.585 0.098 0.487 6 H 1 9.0E-4 0.9702 -0.2422 -0.2579 0.2343 0.9373 0.9662 0.0616 0.2505 -0.0017 -0.0011 0.0028 -0.895 -0.589 1.484 -0.32 -0.21 0.53 -0.299 -0.196 0.495 7 H 1 0.005 0.1615 0.9869 -0.0298 0.9865 -0.1613 0.9995 0.0286 -0.0097 -0.0066 -2.0E-4 0.0068 -3.521 -0.089 3.61 -1.256 -0.032 1.288 -1.175 -0.03 1.204 8 H 1 0.0015 0.9967 -0.0811 0.268 0.0777 0.9603 0.9634 -0.0232 -0.267 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2.66698 2.67652 2.68575 2.68817 2.69376 2.70373 2.70888 2.72090 2.73203 2.74337 2.75043 2.76227 2.76660 2.77464 2.78020 2.78641 2.78930 2.79702 2.81864 2.83056 2.83589 2.84125 2.86049 2.86454 2.86938 2.87446 2.88890 2.89312 2.90496 2.91346 2.92318 2.93639 2.94027 2.94424 2.94682 2.95855 2.96639 2.97100 2.97555 2.98361 2.98565 2.98921 2.99987 3.00605 3.00988 3.01467 3.01704 3.02086 3.03517 3.03847 3.04186 3.04971 3.05589 3.06139 3.06696 3.07321 3.08130 3.09331 3.09834 3.10842 3.11663 3.11925 3.13046 3.13164 3.14227 3.14802 3.15952 3.16055 3.17095 3.17318 3.17975 3.18989 3.19589 3.20284 3.20876 3.22035 3.22128 3.23577 3.24051 3.24346 3.25508 3.26130 3.27139 3.27212 3.27851 3.28582 3.29557 3.30566 3.31072 3.31590 3.31854 3.33143 3.33475 3.34904 3.35170 3.35847 3.36562 3.38100 3.39277 3.39855 3.40052 3.42089 3.42313 3.43335 3.43634 3.44685 3.45179 3.45697 3.45987 3.47227 3.47562 3.48065 3.49166 3.50405 3.50979 3.51646 3.52139 3.52256 3.53062 3.53460 3.53772 3.53778 3.54921 3.55650 3.56327 3.57161 3.58911 3.59299 3.60956 3.61427 3.62306 3.62852 3.63525 3.63861 3.64081 3.64658 3.66695 3.67545 3.68628 3.69841 3.70136 3.71372 3.71713 3.72081 3.73995 3.74966 3.75851 3.76623 3.77153 3.77590 3.80015 3.80301 3.81416 3.83006 3.83889 3.84266 3.84890 3.85910 3.86532 3.86637 3.87713 3.88201 3.88743 3.89467 3.90677 3.91696 3.92517 3.94005 3.94213 3.94930 3.95535 3.95750 3.96328 3.96868 3.97727 3.99285 3.99787 4.00289 4.00615 4.01443 4.03003 4.04487 4.04990 4.05499 4.06982 4.07959 4.09069 4.11163 4.11784 4.12627 4.13887 4.14063 4.15432 4.15829 4.16949 4.17422 4.18406 4.20214 4.21143 4.21436 4.22522 4.23597 4.24307 4.25700 4.25910 4.26724 4.27061 4.27460 4.29215 4.29545 4.30821 4.31191 4.31924 4.32347 4.33283 4.34706 4.34813 4.37080 4.39496 4.39671 4.40544 4.41691 4.42047 4.42910 4.43985 4.44735 4.46256 4.46649 4.47079 4.47856 4.48208 4.48451 4.48855 4.53728 4.55093 4.55287 4.56166 4.60473 4.63858 4.64776 4.66258 4.66784 4.67294 4.67540 4.69248 4.70204 4.70394 4.72051 4.72845 4.74495 4.75047 4.75310 4.76068 4.76718 4.77253 4.77638 4.79571 4.80494 4.81056 4.86088 4.87478 4.89916 4.91136 4.92065 4.93005 4.94135 4.96435 4.96982 4.98044 4.98674 5.00502 5.02150 5.04083 5.04992 5.05152 5.06316 5.06542 5.08159 5.08259 5.09088 5.09469 5.09707 5.10774 5.12222 5.12506 5.13135 5.15094 5.16418 5.17056 5.17843 5.19131 5.19876 5.21256 5.21657 5.22545 5.23543 5.25036 5.25511 5.26348 5.26692 5.28102 5.29059 5.29506 5.30494 5.31792 5.33052 5.33478 5.33745 5.34193 5.34376 5.35655 5.36520 5.37013 5.39270 5.40357 5.40637 5.41258 5.42194 5.43038 5.46282 5.47256 5.47838 5.50045 5.50312 5.50859 5.54404 5.55597 5.57156 5.58491 5.61266 5.63027 5.66809 5.67190 5.67946 5.70339 5.71042 5.71550 5.72445 5.74042 5.74791 5.76321 5.77259 5.78271 5.79997 5.80264 5.81593 5.82547 5.85774 5.86273 5.86720 5.91741 5.92284 5.94964 5.96064 6.01461 6.07494 6.08624 6.09242 6.10782 6.12364 6.22199 6.22621 6.26644 6.27471 6.28285 6.35604 6.47886 6.49009 6.49430 6.54231 6.66023 6.66528 6.85594 6.91111 6.91333 6.93188 7.01087 7.17884 7.18871 7.20890 7.24566 16.30692 23.02098 23.17524 23.18597 23.21235 23.26960 23.40800 23.48299 23.57092 23.72692 23.72776 23.75906 23.83965 32.51022 32.59388 32.92890 33.05499 43.96743 44.05392 2-A. 13.1836 -1.1585 0.1511 13.2352 -114.7090 -116.7974 -106.3809 -13.0326 1.4175 -0.1606 -2.0799 -4.1683 6.2482 -13.0326 1.4175 -0.1606 282.5353 -11.1858 -1.2700 -15.2774 -11.9272 3.1870 20.2156 1.7521 4.2755 14.9124 -4516.4921 -1900.0441 -968.3356 -193.3806 10.1309 -39.6938 27.4568 6.4582 3.4036 -1056.1716 -833.3203 -454.3286 -23.7546 -10.4067 -17.5960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-861.2287864 S2=0.763094 S2-1=0. 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