Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 59 60 329 (5D, 7F) def2SVP 105 105 C1[X(C12H21BN3)] C1[X(C12H21BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 196.95949999999993 0 2 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:.9227,2.0627,.7457;.6897,3.2577,.6206;1.3185,1.8183,1.8857;1.7639,1.677,-.0686;4.34,-.5141,-.4405;3.7452,-1.7459,-.5805;3.7342,-2.1649,-1.5906;3.8735,-2.4387,.2576;4.4153,.0804,.8769;4.6335,-.6972,1.6229;5.2323,.8179,.9017;3.4812,.6006,1.1647;4.2689,.4199,-1.5371;5.0794,1.1611,-1.4472;4.3969,-.1108,-2.4928;3.306,.97,-1.5614;-.3619,1.153,.4776;-.3926,-.1923,.6559;-1.5785,1.5107,.006;-1.6245,-.7031,.2778;.731,-.9817,1.1239;-2.3894,.3941,-.1342;-1.9994,2.8523,-.3273;-2.1452,-1.9966,.2535;1.2874,-.397,1.8665;.354,-1.8994,1.5927;1.4177,-1.2391,.2994;-3.7016,.2488,-.5771;-2.2507,2.9147,-1.3962;-2.8813,3.1291,.2692;-1.1753,3.5363,-.1028;-3.4578,-2.1445,-.1898;-1.5531,-2.8597,.5607;-4.2241,-1.0412,-.5973;-4.2948,1.1075,-.8958;-3.899,-3.1424,-.2238;-5.2487,-1.1976,-.9396; /usr/local/CompChem/Gaussian/g16/g16 Output=e2_TMA_p.log chk=e2_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 5 6 6 9 9 9 13 13 13 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 28 28 32 32 34 2 3 4 17 12 16 6 9 13 7 8 10 11 12 14 15 16 18 19 20 21 22 23 22 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.2239 1.2312 1.2327 1.5968 2.3725 2.2597 1.375 1.4472 1.4423 1.0936 1.095 1.0995 1.1009 1.1073 1.102 1.1006 1.1092 1.3574 1.3529 1.3861 1.4507 1.3871 1.445 1.3996 1.3946 1.0967 1.0974 1.1035 1.3925 1.0998 1.1 1.0942 1.3934 1.0908 1.3919 1.0913 1.4038 1.0916 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 12 6 6 9 5 5 7 5 5 5 10 10 11 4 5 5 5 14 14 15 4 1 1 18 17 17 20 17 17 22 18 18 22 18 18 18 25 25 26 19 19 20 19 19 19 29 29 30 20 20 32 22 22 34 24 24 34 28 28 32 1 1 1 1 1 1 4 4 5 5 5 6 6 6 9 9 9 9 9 9 12 13 13 13 13 13 13 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 32 32 32 34 34 34 3 4 17 4 17 17 12 16 9 13 13 7 8 8 10 11 12 11 12 12 9 14 15 16 15 16 16 13 18 19 19 20 21 21 22 23 23 22 24 24 25 26 27 26 27 27 20 28 28 29 30 31 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 110.4638 111.5838 112.7017 109.279 107.5199 105.0615 107.0057 72.9942 118.8984 118.775 115.3813 116.2139 115.9843 117.7551 109.7217 109.5332 112.6894 108.1315 108.8599 107.7863 133.5192 109.7102 110.0102 112.3658 108.0413 107.8651 108.7299 137.1495 124.1061 129.1473 106.7113 110.4562 124.3422 125.154 110.3682 126.0022 123.6265 106.0853 132.719 121.1957 108.736 109.0709 111.5877 109.3208 108.3406 109.7498 106.3703 131.8406 121.7891 110.0879 109.9998 108.278 109.2372 109.6367 109.5863 117.1141 121.7551 121.1296 117.0716 121.5296 121.3988 121.5457 119.1894 119.2646 121.2825 119.322 119.3953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 1 1 4 4 16 16 12 12 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 3 17 2 2 3 3 4 4 1 16 12 9 9 13 13 6 6 6 13 13 13 6 6 6 9 9 9 5 10 11 5 14 15 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 23 23 17 17 17 22 22 22 18 18 24 24 18 18 22 22 19 19 20 20 20 20 33 33 22 22 35 35 24 24 36 36 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 4 4 4 17 17 17 17 17 17 12 12 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 34 34 34 34 34 34 34 34 12 12 12 18 19 18 19 18 19 9 9 13 7 8 7 8 10 11 12 10 11 12 14 15 16 14 15 16 4 4 4 4 4 4 20 21 20 21 22 23 22 23 22 24 22 24 25 26 27 25 26 27 20 28 20 28 29 30 31 29 30 31 19 28 19 28 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 28 37 28 37 126.2897 3.8311 -111.2811 -174.5427 7.9143 -52.5727 129.8842 63.7543 -113.7887 178.1114 -1.8886 0.8653 -178.5385 -33.7105 31.9501 176.778 38.8712 157.4233 -82.6007 -170.6158 -52.0638 67.9122 -158.2935 -39.5703 81.7206 51.1552 169.8783 -68.8308 -28.1082 -150.0683 92.8702 29.9313 -91.1196 151.9522 -177.0491 0.5524 0.9616 178.5631 177.2049 -2.1626 -0.6712 179.9613 -0.8756 179.1494 -178.4534 1.5716 36.0648 155.203 -83.3774 -146.684 -27.5457 93.8738 0.1384 -179.8673 179.5239 -0.4818 118.0567 -121.5162 -1.7864 -61.2312 59.1959 178.9257 0.4383 -179.5567 -179.5832 0.4219 179.5887 -0.8045 -0.3832 179.2235 179.8282 -0.0996 -0.1783 179.8939 0.1285 179.9222 -179.4808 0.3129 -0.0784 -179.8957 179.8495 0.0323 0.1025 179.9196 -179.6911 0.126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 345 A 329 A 547 345 1068.2754111130 37 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 108 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00034 0.00051 0.00120 0.00185 0.00189 0.00290 0.00386 0.00544 0.00862 0.00912 0.01173 0.01305 0.01580 0.01878 0.02077 0.02098 0.02130 0.02136 0.02187 0.02202 0.02245 0.02711 0.02836 0.03387 0.03922 0.04362 0.05841 0.06254 0.06601 0.06792 0.07295 0.07627 0.07688 0.07801 0.07951 0.08037 0.10325 0.11020 0.11494 0.11858 0.13060 0.13322 0.14770 0.15665 0.15868 0.15966 0.15989 0.15995 0.16025 0.16050 0.16062 0.16281 0.16364 0.16706 0.18104 0.19349 0.20701 0.21810 0.22045 0.22636 0.22873 0.22927 0.23146 0.24205 0.24515 0.24938 0.25695 0.26124 0.28014 0.30859 0.32734 0.33413 0.33468 0.33667 0.33717 0.33762 0.33981 0.33999 0.34153 0.34287 0.34308 0.34430 0.34613 0.34630 0.34639 0.34715 0.34765 0.35318 0.38052 0.38823 0.39325 0.39785 0.41583 0.43148 0.44293 0.44503 0.45945 0.46860 0.46958 0.47964 0.52669 0.53949 0.57077 1.45565 -3.93958588e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.32733 2.31262 2.33549 3.02321 4.63655 4.91531 2.60399 2.72617 2.72325 2.05920 2.06040 2.07763 2.09538 2.07955 2.09601 2.08016 2.07992 2.55406 2.56495 2.61924 2.73356 2.61649 2.73120 2.64207 2.63135 2.06772 2.07849 2.07896 2.63368 2.08020 2.07669 2.06933 2.63101 2.06015 2.63175 2.06144 2.65445 2.06273 2.06288 1.94461 1.90275 1.87871 1.94064 1.94748 1.84583 1.72047 0.96973 2.08430 2.08118 2.02952 2.06471 2.07102 2.10787 1.91439 1.96057 1.92082 1.88448 1.88246 1.89915 2.65556 1.96179 1.91760 1.91546 1.88576 1.88846 1.89322 2.55888 2.25612 2.16513 1.86099 1.92678 2.20952 2.14570 1.92851 2.18078 2.17219 1.85677 2.30395 2.12221 1.89207 1.92026 1.89977 1.91181 1.92136 1.91836 1.85119 2.30962 2.12209 1.92917 1.91387 1.89564 1.90766 1.90618 1.91120 2.04183 2.11967 2.12158 2.04091 2.12338 2.11887 2.11966 2.08220 2.08131 2.11966 2.08176 2.08176 2.69020 1.93781 2.94776 0.79711 -1.31974 -2.17058 1.02436 -0.03186 -3.12010 2.08056 -1.00768 1.33010 -0.60771 0.67345 -2.85276 -0.00716 -0.16594 2.67966 -0.62771 1.46814 -2.69611 2.95557 -1.23176 0.88718 -1.39287 0.70761 2.78789 1.30786 -2.87485 -0.79457 0.08819 -1.99972 2.24339 -0.21478 -2.36111 1.88041 -3.06460 0.02565 0.03086 3.12112 3.06901 -0.01200 -0.02948 -3.11050 -0.02066 3.09669 -3.11314 0.00421 -0.05478 2.03550 -2.14465 3.02947 -1.16343 0.93960 0.01689 -3.09858 3.09827 -0.01721 1.81116 -2.36769 -0.27976 -1.26160 0.84273 2.93066 0.00219 3.12112 -3.11825 0.00068 -3.11710 0.00843 -0.00282 3.12271 3.11421 -0.02026 0.00208 -3.13239 0.00223 3.13753 -3.12328 0.01201 -0.00266 -3.13972 3.13183 -0.00523 0.00052 3.13758 -3.13478 0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 2.32733 2.31262 2.33548 3.02321 4.63631 4.91804 2.60399 2.72617 2.72324 2.05920 2.06041 2.07763 2.09538 2.07954 2.09601 2.08015 2.07993 2.55406 2.56495 2.61924 2.73356 2.61649 2.73120 2.64206 2.63135 2.06772 2.07849 2.07896 2.63368 2.08020 2.07669 2.06933 2.63101 2.06015 2.63175 2.06144 2.65445 2.06273 2.06288 1.94460 1.90276 1.87869 1.94064 1.94748 1.84584 1.72058 0.96941 2.08431 2.08120 2.02954 2.06469 2.07100 2.10781 1.91439 1.96057 1.92082 1.88448 1.88247 1.89914 2.65623 1.96181 1.91760 1.91548 1.88576 1.88844 1.89320 2.55858 2.25611 2.16514 1.86099 1.92678 2.20953 2.14570 1.92851 2.18078 2.17218 1.85677 2.30395 2.12221 1.89207 1.92026 1.89977 1.91181 1.92137 1.91836 1.85119 2.30961 2.12210 1.92916 1.91388 1.89564 1.90766 1.90618 1.91120 2.04182 2.11967 2.12158 2.04091 2.12338 2.11887 2.11966 2.08220 2.08131 2.11966 2.08176 2.08176 2.68999 1.93733 2.94824 0.79759 -1.31926 -2.17056 1.02438 -0.03185 -3.12010 2.08057 -1.00768 1.32879 -0.60854 0.67287 -2.85262 -0.00742 -0.16568 2.67952 -0.62771 1.46816 -2.69611 2.95546 -1.23186 0.88706 -1.39296 0.70753 2.78780 1.30788 -2.87481 -0.79454 0.08921 -1.99871 2.24440 -0.21413 -2.36048 1.88106 -3.06462 0.02569 0.03085 3.12116 3.06903 -0.01204 -0.02947 -3.11054 -0.02065 3.09664 -3.11319 0.00411 -0.05490 2.03538 -2.14477 3.02941 -1.16349 0.93955 0.01688 -3.09855 3.09832 -0.01712 1.81148 -2.36737 -0.27944 -1.26135 0.84298 2.93092 0.00220 3.12109 -3.11820 0.00069 -3.11705 0.00847 -0.00282 3.12269 3.11416 -0.02031 0.00207 -3.13240 0.00222 3.13752 -3.12327 0.01203 -0.00266 -3.13972 3.13183 -0.00523 0.00053 3.13759 -3.13477 0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002148 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.085010e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 5 6 6 9 9 9 13 13 13 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 28 28 32 32 34 2 3 4 17 12 16 6 9 13 7 8 10 11 12 14 15 16 18 19 20 21 22 23 22 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.2316 1.2238 1.2359 1.5998 2.4536 2.6011 1.378 1.4426 1.4411 1.0897 1.0903 1.0994 1.1088 1.1004 1.1092 1.1008 1.1006 1.3515 1.3573 1.386 1.4465 1.3846 1.4453 1.3981 1.3924 1.0942 1.0999 1.1001 1.3937 1.1008 1.0989 1.095 1.3923 1.0902 1.3927 1.0909 1.4047 1.0915 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 12 6 6 9 5 5 7 5 5 5 10 10 11 4 5 5 5 14 14 15 4 1 1 18 17 17 20 17 17 22 18 18 22 18 18 18 25 25 26 19 19 20 19 19 19 29 29 30 20 20 32 22 22 34 24 24 34 28 28 32 1 1 1 1 1 1 4 4 5 5 5 6 6 6 9 9 9 9 9 9 12 13 13 13 13 13 13 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 32 32 32 34 34 34 3 4 17 4 17 17 12 16 9 13 13 7 8 8 10 11 12 11 12 12 9 14 15 16 15 16 16 13 18 19 19 20 21 21 22 23 23 22 24 24 25 26 27 26 27 27 20 28 28 29 30 31 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 111.4181 109.0194 107.642 111.1905 111.5823 105.758 98.5758 55.5614 119.4216 119.2428 116.2828 118.2992 118.6609 120.7721 109.6863 112.3321 110.055 107.9728 107.8572 108.8133 152.1521 112.4025 109.8705 109.7477 108.0458 108.2008 108.4738 146.6131 129.2659 124.0527 106.6268 110.3962 126.5964 122.9397 110.4957 124.9493 124.4572 106.3853 132.0067 121.5939 108.4077 110.0227 108.8487 109.5388 110.0859 109.9139 106.0654 132.3313 121.587 110.5331 109.6565 108.6124 109.3011 109.2158 109.5038 116.988 121.448 121.5574 116.9357 121.6608 121.4022 121.4474 119.3012 119.2504 121.4477 119.276 119.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 1 4 16 12 -1 154.1372 -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 2 3 17 2 2 3 3 4 4 1 16 12 9 9 13 13 6 6 6 13 13 13 6 6 6 9 9 9 5 10 11 5 14 15 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 23 23 17 17 17 22 22 22 18 18 24 24 18 18 22 22 19 19 20 20 20 20 33 33 22 22 35 35 24 24 36 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 4 4 4 17 17 17 17 17 17 12 12 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 34 34 34 34 34 34 34 12 12 12 18 19 18 19 18 19 9 9 13 7 8 7 8 10 11 12 10 11 12 14 15 16 14 15 16 4 4 4 4 4 4 20 21 20 21 22 23 22 23 22 24 22 24 25 26 27 25 26 27 20 28 20 28 29 30 31 29 30 31 19 28 19 28 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 28 37 28 168.8943 45.6708 -75.6155 -124.3651 58.6916 -1.8252 -178.7686 119.2073 -57.736 76.2091 -34.8192 38.5857 -163.4509 -0.4102 -9.5075 153.5333 -35.9654 84.1184 -154.4756 169.3417 -70.5745 50.8315 -79.8055 40.543 159.7343 74.9349 -164.7166 -45.5253 5.0528 -114.5758 128.5368 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0268444955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 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0.000000 1.231571 0.000000 1.223787 2.028590 0.000000 1.235887 2.009040 2.029406 0.000000 4.012572 5.196442 4.093242 3.771972 0.000000 5.109144 6.269185 5.077173 5.054026 1.377970 0.000000 5.734820 6.824220 5.868712 5.670544 2.123653 1.089681 0.000000 5.675668 6.865810 5.418347 5.672669 2.128096 1.090317 1.895235 0.000000 3.807425 5.032522 3.579819 3.464909 1.442629 2.435778 3.404062 2.626759 0.000000 4.118975 5.328580 3.586268 4.051761 2.087712 2.588541 3.670406 2.387042 1.099435 0.000000 4.688374 5.882507 4.479408 4.131889 2.127514 2.948940 3.831773 2.994804 1.108829 1.786224 0.000000 2.907182 4.098546 2.738175 2.453559 2.093077 3.314055 4.204020 3.639706 1.100449 1.778131 1.796522 0.000000 4.075829 5.120477 4.545291 3.571805 1.441080 2.432211 2.621903 3.381683 2.449287 3.373128 2.846110 2.663302 0.000000 4.982328 6.011112 5.432805 4.289383 2.127270 2.914940 2.993222 3.740364 2.880645 3.876748 2.846243 3.208012 1.109161 0.000000 4.462481 5.391927 5.053036 4.142829 2.089679 2.611061 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7.078740 7.191688 5.846018 4.931963 5.684169 4.527167 4.252440 3.267509 4.199806 2.089271 4.010988 5.597637 2.748334 1.098935 5.145971 5.844029 6.038932 6.224829 3.007145 1.794185 0.000000 2.583740 2.275998 3.801613 2.501725 5.195520 6.292522 6.539968 7.156909 5.477972 6.123011 6.198365 4.672587 4.513119 5.265997 4.520252 3.569589 2.590796 3.881024 2.073217 4.273238 5.077928 3.368140 1.095041 5.622641 4.993723 5.678565 5.770460 4.181932 1.790065 1.791735 0.000000 6.155727 6.726739 6.616357 6.594350 4.896177 4.469252 3.871379 5.234315 6.186947 6.371743 7.020310 6.458791 4.848555 5.642103 3.921224 5.303520 4.565931 3.723984 4.112148 2.374213 4.481599 2.757188 5.221701 1.392271 5.509879 4.548952 4.366125 2.440046 5.457944 5.264560 6.124078 0.000000 5.553166 6.291165 5.610340 6.174402 4.195866 3.580204 3.415484 3.998069 5.206553 5.036367 6.134493 5.579987 4.782169 5.689964 4.240323 5.264962 4.163864 2.890527 4.391346 2.170578 2.925102 3.428414 5.790577 1.090186 4.014318 2.833032 2.626450 3.947708 6.164232 6.119478 6.425831 2.171556 0.000000 6.142261 6.576466 6.837418 6.447905 5.252564 5.109797 4.474872 6.033562 6.566602 6.953896 7.349459 6.693084 4.813680 5.537950 3.781304 5.113198 4.568919 4.115153 3.724716 2.757338 5.200564 2.374932 4.514503 2.439704 6.116999 5.391328 5.235305 1.392660 4.659785 4.375376 5.528273 1.404675 3.433908 0.000000 5.502528 5.694791 6.494713 5.596687 5.535608 5.906528 5.457879 6.953703 6.674681 7.298082 7.395268 6.500782 4.661072 5.317830 3.763976 4.546553 4.178431 4.401468 2.900297 3.431411 5.791974 2.174476 2.975765 3.948460 6.439247 6.169889 6.071562 1.090865 3.011111 2.590377 4.051376 3.433869 5.038506 2.170858 0.000000 7.177938 7.771834 7.560472 7.628032 5.620138 4.964965 4.259995 5.604446 6.927626 7.032365 7.713690 7.312275 5.667835 6.374334 4.739480 6.237308 5.601119 4.658139 5.201981 3.369458 5.217104 3.848534 6.304449 2.148818 6.286666 5.174591 4.971347 3.417855 6.508277 6.311502 7.214990 1.091550 2.497161 2.159396 4.322181 0.000000 7.157594 7.541818 7.898999 7.404734 6.161491 5.955035 5.198645 6.875542 7.518417 7.944679 8.236678 7.674842 5.616534 6.213032 4.536344 5.952063 5.605377 5.205202 4.660190 3.848768 6.282338 3.370322 5.256372 3.417746 7.207221 6.442615 6.277230 2.148961 5.305763 4.974732 6.311713 2.159736 4.323004 1.091630 2.494966 2.471859 0.000000 C12H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:-1.6911,2.4443,-.8839;-1.2529,3.5334,-1.2564;-2.5166,2.0018,-1.6715;-2.1746,2.57,.2465;-1.9782,-1.1405,.8958;-1.6097,-2.4387,.6171;-.7294,-2.844,1.1152;-2.338,-3.0994,.1462;-3.3051,-.6911,.5515;-3.6223,-1.1603,-.3908;-4.0521,-.9477,1.3298;-3.3076,.3993,.4031;-1.3266,-.4395,1.9731;-1.7347,-.7175,2.9663;-.2498,-.668,1.9709;-1.4531,.6458,1.841;-.4469,1.4527,-.7165;-.2342,.2439,-1.2824;.6026,1.6833,.1128;.9308,-.3222,-.789;-1.1018,-.4336,-2.2209;1.4707,.6047,.1077;.7566,2.853,.9477;1.5402,-1.5524,-1.0218;-2.0011,.1738,-2.3606;-.5886,-.5584,-3.1857;-1.3708,-1.4178,-1.8095;2.6451,.3418,.8106;.5269,2.6115,1.9968;1.7888,3.2237,.8779;.0659,3.6266,.5963;2.7151,-1.8176,-.3234;1.1079,-2.2805,-1.7084;3.2585,-.8865,.5771;3.0628,1.0606,1.5168;3.2223,-2.7723,-.4743;4.1796,-1.1328,1.1087; 0.6565125 0.4865225 0.3934397 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= 343 343 343 343 343 MxSgAt= 37 MxSgA2= 37. 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= 345 345 345 345 345 MxSgAt= 37 MxSgA2= 37. 1 0.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B H H H N C H H C H H H C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00153 0.00004 -0.00001 0.00049 0.09487 0.18572 -0.00519 -0.00479 -0.00681 0.00156 0.00111 0.00634 -0.00746 0.00115 0.00160 0.00637 0.00008 0.00068 -0.00008 0.00013 0.02555 0.00009 0.00004 0.00006 -0.00023 -0.00016 -0.00100 -0.00001 0.00001 0.00000 -0.00000 -0.00004 -0.00000 0.00005 0.00000 0.00000 -0.00000 2.19612 0.16603 -0.02871 2.17235 30.65259 208.78316 -23.18070 -21.41374 -7.65260 6.96490 4.97538 28.35719 -8.38593 5.13331 7.14759 28.49215 0.09387 0.21825 -0.02485 0.14221 28.71764 0.10383 0.04893 0.06350 -1.02234 -0.71006 -4.48090 -0.01642 0.03920 0.00459 -0.00442 -0.03940 -0.01930 0.05221 0.01107 0.00659 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0.056 -27.691 -2.177 29.869 -9.881 -0.777 10.658 -9.237 -0.726 9.963 7 H 1 -0.2657 0.7694 -0.5809 0.95 0.1065 -0.2935 0.164 0.6298 0.7592 -0.0519 -0.0039 0.0558 -27.668 -2.083 29.75 -9.873 -0.743 10.616 -9.229 -0.695 9.924 8 H 1 0.7947 0.5809 0.1759 -0.5826 0.6486 0.4898 0.1704 -0.4918 0.8539 -0.0144 -0.0071 0.0215 -1.939 -0.949 2.887 -0.692 -0.338 1.03 -0.647 -0.316 0.963 9 C 13 0.5026 0.8639 0.0332 0.819 -0.4635 -0.3383 0.2769 -0.1972 0.9404 -0.0073 -0.0059 0.0131 -3.876 -3.128 7.003 -1.383 -1.116 2.499 -1.293 -1.043 2.336 10 H 1 -0.2126 0.5961 0.7742 0.8908 0.4439 -0.0971 -0.4016 0.669 -0.6254 -0.0067 -0.0055 0.0122 -3.566 -2.928 6.494 -1.272 -1.045 2.317 -1.189 -0.977 2.166 11 H 1 0.6033 0.5179 0.6064 0.7878 -0.505 -0.3525 -0.1237 -0.6905 0.7127 -0.0061 -0.0052 0.0113 -3.255 -2.748 6.003 -1.161 -0.981 2.142 -1.086 -0.917 2.002 12 H 1 0.7956 0.4809 -0.3686 0.597 -0.5187 0.612 -0.1031 0.7069 0.6997 -0.0145 -0.0068 0.0213 -1.947 -0.911 2.858 -0.695 -0.325 1.02 -0.649 -0.304 0.953 13 C 13 0.3158 -0.3618 0.8771 0.8898 0.434 -0.1414 -0.3295 0.8251 0.459 -0.0067 -0.0054 0.0121 -3.58 -2.901 6.481 -1.277 -1.035 2.313 -1.194 -0.968 2.162 14 H 1 0.4703 0.8157 -0.3368 0.8663 -0.3539 0.3526 -0.1684 0.4576 0.873 -0.0072 -0.0059 0.0131 -3.864 -3.143 7.007 -1.379 -1.121 2.5 -1.289 -1.048 2.337 15 H 1 -0.6243 -0.2716 0.7325 0.7569 -0.4424 0.4811 0.1934 0.8547 0.4817 -0.0063 -0.0052 0.0115 -3.379 -2.763 6.141 -1.206 -0.986 2.191 -1.127 -0.922 2.049 16 H 1 -0.5676 0.6286 -0.5318 0.0422 0.6672 0.7437 0.8223 0.3997 -0.4052 -0.002 -6.0E-4 0.0025 -0.263 -0.077 0.34 -0.094 -0.028 0.121 -0.088 -0.026 0.113 17 C 13 0.1544 0.1043 0.9825 -0.3887 0.9206 -0.0367 0.9083 0.3763 -0.1827 -0.0038 -0.002 0.0058 -0.146 -0.077 0.223 -0.052 -0.027 0.08 -0.049 -0.026 0.074 18 N 14 -0.4784 0.7188 -0.5045 -0.086 0.5334 0.8415 0.8739 0.4459 -0.1933 -9.0E-4 -5.0E-4 0.0014 -0.034 -0.019 0.053 -0.012 -0.007 0.019 -0.011 -0.006 0.018 19 N 14 -0.1128 0.975 0.1916 0.0715 -0.1844 0.9802 0.991 0.1242 -0.0489 -0.0012 -6.0E-4 0.0017 -0.158 -0.076 0.234 -0.056 -0.027 0.083 -0.053 -0.025 0.078 20 C 13 0.3755 0.7529 0.5404 -0.6235 0.6367 -0.4538 -0.6858 -0.1665 0.7085 -0.0142 -0.0129 0.027 -1.903 -1.726 3.629 -0.679 -0.616 1.295 -0.635 -0.576 1.211 21 C 13 -0.2896 0.9571 -0.0127 0.0847 0.0389 0.9956 0.9534 0.2872 -0.0924 -8.0E-4 -3.0E-4 0.001 -0.104 -0.034 0.138 -0.037 -0.012 0.049 -0.035 -0.011 0.046 22 C 13 -0.2432 0.3294 0.9123 -0.5451 0.7315 -0.4095 0.8023 0.5969 -0.0017 -4.0E-4 -4.0E-4 8.0E-4 -0.058 -0.055 0.114 -0.021 -0.02 0.041 -0.019 -0.018 0.038 23 C 13 0.149 0.9364 0.3178 0.1374 -0.3379 0.9311 0.9792 -0.095 -0.179 -9.0E-4 -7.0E-4 0.0015 -0.118 -0.089 0.207 -0.042 -0.032 0.074 -0.04 -0.03 0.069 24 C 13 0.2274 0.8212 0.5233 0.8338 -0.4418 0.331 -0.5031 -0.3611 0.7852 -0.0043 -0.0017 0.006 -2.291 -0.919 3.209 -0.817 -0.328 1.145 -0.764 -0.306 1.071 25 H 1 0.5967 -0.1406 0.7901 0.2796 0.9593 -0.0405 0.7522 -0.2451 -0.6117 -0.0034 -0.0021 0.0055 -1.836 -1.107 2.943 -0.655 -0.395 1.05 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0.9413 -0.2816 -0.1861 -9.0E-4 -9.0E-4 0.0018 -0.504 -0.479 0.984 -0.18 -0.171 0.351 -0.168 -0.16 0.328 33 H 1 -0.0412 0.9939 0.1025 0.1525 -0.0951 0.9837 0.9874 0.0562 -0.1477 -4.0E-4 -1.0E-4 5.0E-4 -0.06 -0.013 0.073 -0.021 -0.005 0.026 -0.02 -0.004 0.024 34 C 13 -0.1145 0.1645 0.9797 -0.2734 0.9429 -0.1903 0.9551 0.2896 0.063 -3.0E-4 -3.0E-4 5.0E-4 -0.141 -0.134 0.275 -0.05 -0.048 0.098 -0.047 -0.045 0.092 35 H 1 0.1332 0.4795 0.8674 0.185 0.8478 -0.4971 0.9737 -0.2267 -0.0242 -3.0E-4 -3.0E-4 7.0E-4 -0.175 -0.173 0.348 -0.063 -0.062 0.124 -0.059 -0.058 0.116 36 H 1 1.55831084e+00 -8.04417547e-01 3.95211643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 5 1 1 1 7 6 1 1 6 1 1 1 6 1 1 1 6 7 7 6 6 6 6 6 1 1 1 6 1 1 1 6 1 6 1 1 1 0.000298650 0.000543972 0.000679489 -0.000959241 -0.000324031 -0.000999425 0.000638647 -0.000862124 0.000308712 0.000023404 0.000393529 0.000303913 0.001066527 0.003640567 0.001924794 -0.001576812 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0.000255149 0.000004749 0.000164582 -0.000001708 -0.000141530 -0.000107321 -0.000070048 0.000136530 -0.000211586 0.000057128 0.000030170 -0.000012189 0.000013524 -0.000006289 -0.000107046 0.000029543 0.003640567 0.000804622 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7537 0.7537 0.7537 0.7537 0.7537 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7539 0.7540 0.7540 0.7540 0.7540 0.7541 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7542 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 0.7541 open 1 0 1 -658.302630114425 -658.302704071619 -0.000073957194 -658.302709100818 -0.000005029199 -658.302638221905 0.000070878913 -658.302639203195 -0.000000981290 -658.302639218303 -0.000000015108 -658.302639261666 -0.000000043363 -658.302639262481 -0.000000000815 -658.302639262782 -0.000000000301 -658.302639262854 -0.000000000072 -658.302639262867 -0.000000000014 -658.302639262882 -0.000000000015 -658.302639262885 -0.000000000003 -658.302639263 13 0.7541 6.506150481914e+02 -3.848849271785e+03 1.376149447081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617088 LenY= 1572497622 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7541 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B H H H N C H H C H H H C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 -0.00004 0.00006 0.00000 0.00007 0.12076 0.15999 -0.01002 -0.00883 -0.00664 0.00156 0.00645 0.00105 0.00033 0.00642 0.00238 0.00016 0.00069 -0.00012 -0.00049 0.00007 0.00421 0.00037 0.00004 0.00248 0.00003 -0.00009 -0.00039 0.00012 -0.00001 -0.00001 -0.00000 0.00042 0.00027 -0.00006 -0.00002 -0.00004 -0.00000 -0.06395 0.28596 0.01573 0.30331 39.01687 179.85503 -44.78296 -39.47003 -7.46171 6.96731 28.83380 4.68721 0.36584 28.69615 10.63360 0.71887 0.77682 -0.03880 -0.15946 0.07958 4.73159 0.41897 0.04973 2.78811 0.11875 -0.41383 -1.73479 0.13532 -0.06458 -0.03602 -0.01077 0.46885 1.18894 -0.06691 -0.06717 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1.46141639e+00 -1.13941172e+00 6.16954378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7145 -2.8961 1.5681 4.9643 -99.6763 -106.8490 -96.4616 10.2201 1.5421 11.3106 1.3193 -5.8534 4.5340 10.2201 1.5421 11.3106 24.4864 -40.1831 3.4900 48.6508 -34.3031 20.5409 3.5201 -11.8054 18.6258 -7.8520 -2265.4787 -1704.6815 -850.4489 70.7328 33.7316 114.2904 113.3876 -5.5093 51.2253 -687.3356 -538.2784 -439.2761 39.6808 -17.8357 32.2810 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -658.3026393 0.754101 0. 0.750012 7.716E-9 1.446E-6 3.0466531,-2.2721625,-0.7744906,-4.389444,2.05076,-10.6958137 C01 [X(C12H21B1N3)] -0.9831117 -1.1925753 -1.1941043 0.000000188 0.000000819 -0.000006924 -0.000002081 0.000000522 -0.000000828 -0.000000914 0.000001675 0.000000667 0.000000578 0.000002027 0.000001216 -0.000001045 0.000003484 0.000001543 0.000000684 -0.000001394 0.000003046 0.000001044 -0.000000942 0.000001625 0.000000570 -0.000000150 0.000001046 0.000001318 0.000000559 -0.000000009 -0.000000325 0.000001098 0.000001443 0.000000013 0.000000185 0.000001090 -0.000001495 0.000000125 -0.000000380 0.000001920 -0.000000413 0.000002863 -0.000000315 -0.000001051 -0.000000649 0.000000378 -0.000001194 0.000000133 -0.000000262 -0.000001213 -0.000003119 -0.000002187 0.000001400 0.000000487 0.000000862 -0.000001760 0.000000467 0.000001411 -0.000001624 -0.000001872 0.000000783 0.000001304 0.000001441 -0.000000678 0.000001749 -0.000000580 -0.000002271 -0.000001904 -0.000000764 -0.000001360 0.000001014 -0.000001313 -0.000000262 -0.000000058 0.000000696 -0.000000320 0.000002022 -0.000000245 -0.000000472 0.000001757 0.000000845 -0.000000045 0.000001950 0.000001454 0.000001528 -0.000000096 -0.000000276 -0.000000185 -0.000000925 -0.000001721 -0.000000123 -0.000000945 -0.000002474 -0.000000407 -0.000000070 -0.000002074 0.000000598 -0.000000417 0.000000508 0.000000488 0.000000275 0.000001518 0.000000308 -0.000002507 0.000000175 0.000000253 -0.000001992 -0.000000966 0.000000987 -0.000001215 0.000001664 0.000000837 -0.000002094 0.000000266 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:.9668,2.3833,1.7689;.2089,3.2315,2.2411;1.7024,1.914,2.627;1.6192,2.8924,.8509;2.4757,-.4822,-.6003;2.3904,-1.8535,-.7063;1.7541,-2.2728,-1.4853;3.1505,-2.464,-.2182;3.5553,.1043,.1558;3.7844,-.5278,1.0257;4.4817,.2091,-.4445;3.2596,1.0966,.5282;1.899,.341,-1.6329;2.552,.4178,-2.5262;.9333,-.0804,-1.9517;1.7255,1.3565,-1.2455;.064,1.2531,1.0854;.0475,-.0797,1.3088;-.8235,1.4905,.0863;-.8202,-.7064,.4281;.8508,-.803,2.27;-1.3824,.304,-.3577;-1.0918,2.7876,-.4921;-1.1416,-2.047,.2322;1.5266,-.0945,2.7584;.203,-1.2733,3.0243;1.4302,-1.574,1.7405;-2.292,.0176,-1.374;-.6059,2.8798,-1.4755;-2.1761,2.9233,-.6085;-.6969,3.5578,.1787;-2.052,-2.337,-.7804;-.6886,-2.8345,.8349;-2.6178,-1.3222,-1.5699;-2.725,.8042,-1.9935;-2.328,-3.376,-.9692;-3.3253,-1.59,-2.357; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 105 C1[X(C12H21BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:.9668,2.3833,1.7689;.2089,3.2315,2.2411;1.7024,1.914,2.627;1.6192,2.8924,.8509;2.4757,-.4822,-.6003;2.3904,-1.8535,-.7063;1.7541,-2.2728,-1.4853;3.1505,-2.464,-.2182;3.5553,.1043,.1558;3.7844,-.5278,1.0257;4.4817,.2091,-.4445;3.2596,1.0966,.5282;1.899,.341,-1.6329;2.552,.4178,-2.5262;.9333,-.0804,-1.9517;1.7255,1.3565,-1.2455;.064,1.2531,1.0854;.0475,-.0797,1.3088;-.8235,1.4905,.0863;-.8202,-.7064,.4281;.8508,-.803,2.27;-1.3824,.304,-.3577;-1.0918,2.7876,-.4921;-1.1416,-2.047,.2322;1.5266,-.0945,2.7584;.203,-1.2733,3.0243;1.4302,-1.574,1.7405;-2.292,.0176,-1.374;-.6059,2.8798,-1.4755;-2.1761,2.9233,-.6085;-.6969,3.5578,.1787;-2.052,-2.337,-.7804;-.6886,-2.8345,.8349;-2.6178,-1.3222,-1.5699;-2.725,.8042,-1.9935;-2.328,-3.376,-.9692;-3.3253,-1.59,-2.3569; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 5 6 6 9 9 9 13 13 13 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 28 28 32 32 34 2 3 4 17 12 16 6 9 13 7 8 10 11 12 14 15 16 18 19 20 21 22 23 22 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.2316 1.2238 1.2359 1.5998 2.4536 2.6011 1.378 1.4426 1.4411 1.0897 1.0903 1.0994 1.1088 1.1004 1.1092 1.1008 1.1006 1.3515 1.3573 1.386 1.4465 1.3846 1.4453 1.3981 1.3924 1.0942 1.0999 1.1001 1.3937 1.1008 1.0989 1.095 1.3923 1.0902 1.3927 1.0909 1.4047 1.0915 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 12 6 6 9 5 5 7 5 5 5 10 10 11 4 5 5 5 14 14 15 4 1 1 18 17 17 20 17 17 22 18 18 22 18 18 18 25 25 26 19 19 20 19 19 19 29 29 30 20 20 32 22 22 34 24 24 34 28 28 32 1 1 1 1 1 1 4 4 5 5 5 6 6 6 9 9 9 9 9 9 12 13 13 13 13 13 13 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 32 32 32 34 34 34 3 4 17 4 17 17 12 16 9 13 13 7 8 8 10 11 12 11 12 12 9 14 15 16 15 16 16 13 18 19 19 20 21 21 22 23 23 22 24 24 25 26 27 26 27 27 20 28 28 29 30 31 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 111.4181 109.0194 107.642 111.1905 111.5823 105.758 98.5758 55.5614 119.4216 119.2428 116.2828 118.2992 118.6609 120.7721 109.6863 112.3321 110.055 107.9728 107.8572 108.8133 152.1521 112.4025 109.8705 109.7477 108.0458 108.2008 108.4738 146.6131 129.2659 124.0527 106.6268 110.3962 126.5964 122.9397 110.4957 124.9493 124.4572 106.3853 132.0067 121.5939 108.4077 110.0227 108.8487 109.5388 110.0859 109.9139 106.0654 132.3313 121.587 110.5331 109.6565 108.6124 109.3011 109.2158 109.5038 116.988 121.448 121.5574 116.9357 121.6608 121.4022 121.4474 119.3012 119.2504 121.4477 119.276 119.2758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 1 1 4 4 16 16 12 12 -1 -2 154.1372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 111.0283 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 3 17 2 2 3 3 4 4 1 16 12 9 9 13 13 6 6 6 13 13 13 6 6 6 9 9 9 5 10 11 5 14 15 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 23 23 17 17 17 22 22 22 18 18 24 24 18 18 22 22 19 19 20 20 20 20 33 33 22 22 35 35 24 24 36 36 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 4 4 4 17 17 17 17 17 17 12 12 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 34 34 34 34 34 34 34 34 12 12 12 18 19 18 19 18 19 9 9 13 7 8 7 8 10 11 12 10 11 12 14 15 16 14 15 16 4 4 4 4 4 4 20 21 20 21 22 23 22 23 22 24 22 24 25 26 27 25 26 27 20 28 20 28 29 30 31 29 30 31 19 28 19 28 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 28 37 28 37 168.8943 45.6708 -75.6155 -124.3651 58.6916 -1.8252 -178.7686 119.2073 -57.736 76.2091 -34.8192 38.5857 -163.4509 -0.4102 -9.5075 153.5333 -35.9654 84.1184 -154.4756 169.3417 -70.5745 50.8315 -79.8055 40.543 159.7343 74.9349 -164.7166 -45.5253 5.0528 -114.5758 128.5368 -12.306 -135.2819 107.7395 -175.5889 1.4696 1.7684 178.8269 175.8415 -0.6877 -1.6891 -178.2183 -1.1836 177.4271 -178.3697 0.241 -3.1389 116.6257 -122.8792 173.5756 -66.6599 53.8353 0.9679 -177.5358 177.5177 -0.9859 103.772 -135.6585 -16.029 -72.2845 48.285 167.9145 0.1256 178.8271 -178.6624 0.039 -178.5965 0.4832 -0.1614 178.9183 178.431 -1.1611 0.1191 -179.473 0.1276 179.7669 -178.951 0.6883 -0.1524 -179.8927 179.4408 -0.2996 0.0299 179.7702 -179.6096 0.1307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00040 0.00047 0.00083 0.00153 0.00163 0.00179 0.00384 0.00442 0.00518 0.00789 0.00821 0.00848 0.01209 0.01362 0.01741 0.01790 0.01971 0.02107 0.02386 0.02521 0.02780 0.03027 0.03192 0.03384 0.03431 0.03667 0.03717 0.04356 0.05235 0.05421 0.05522 0.05948 0.05995 0.06052 0.06140 0.06870 0.07222 0.08476 0.09811 0.10528 0.10678 0.10989 0.11046 0.11190 0.11953 0.12020 0.12237 0.13032 0.13377 0.13445 0.13887 0.14862 0.15032 0.17390 0.17781 0.17983 0.18401 0.18560 0.19328 0.19436 0.19470 0.19525 0.19999 0.20346 0.21048 0.21325 0.21839 0.23090 0.26241 0.29344 0.30236 0.30754 0.31424 0.31725 0.33936 0.34024 0.34244 0.34304 0.34437 0.34635 0.34674 0.35746 0.36066 0.36483 0.36501 0.36623 0.36777 0.36910 0.37043 0.37175 0.37359 0.38096 0.39103 0.39193 0.41368 0.43546 0.43798 0.46379 0.47370 0.49654 0.49805 0.52728 0.55331 0.90800 Angle between quadratic step and forces= 80.56 degrees. 1 2 0.00036030 0.00000031 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.32733 2.31262 2.33549 3.02321 4.63655 4.91531 2.60399 2.72617 2.72325 2.05920 2.06040 2.07763 2.09538 2.07955 2.09601 2.08016 2.07992 2.55406 2.56495 2.61924 2.73356 2.61649 2.73120 2.64207 2.63135 2.06772 2.07849 2.07896 2.63368 2.08020 2.07669 2.06933 2.63101 2.06015 2.63175 2.06144 2.65445 2.06273 2.06288 1.94461 1.90275 1.87871 1.94064 1.94748 1.84583 1.72047 0.96973 2.08430 2.08118 2.02952 2.06471 2.07102 2.10787 1.91439 1.96057 1.92082 1.88448 1.88246 1.89915 2.65556 1.96179 1.91760 1.91546 1.88576 1.88846 1.89322 2.55888 2.25612 2.16513 1.86099 1.92678 2.20952 2.14570 1.92851 2.18078 2.17219 1.85677 2.30395 2.12221 1.89207 1.92026 1.89977 1.91181 1.92136 1.91836 1.85119 2.30962 2.12209 1.92917 1.91387 1.89564 1.90766 1.90618 1.91120 2.04183 2.11967 2.12158 2.04091 2.12338 2.11887 2.11966 2.08220 2.08131 2.11966 2.08176 2.08176 2.69020 1.93781 2.94776 0.79711 -1.31974 -2.17058 1.02436 -0.03186 -3.12010 2.08056 -1.00768 1.33010 -0.60771 0.67345 -2.85276 -0.00716 -0.16594 2.67966 -0.62771 1.46814 -2.69611 2.95557 -1.23176 0.88718 -1.39287 0.70761 2.78789 1.30786 -2.87485 -0.79457 0.08819 -1.99972 2.24339 -0.21478 -2.36111 1.88041 -3.06460 0.02565 0.03086 3.12112 3.06901 -0.01200 -0.02948 -3.11050 -0.02066 3.09669 -3.11314 0.00421 -0.05478 2.03550 -2.14465 3.02947 -1.16343 0.93960 0.01689 -3.09858 3.09827 -0.01721 1.81116 -2.36769 -0.27976 -1.26160 0.84273 2.93066 0.00219 3.12112 -3.11825 0.00068 -3.11710 0.00843 -0.00282 3.12271 3.11421 -0.02026 0.00208 -3.13239 0.00223 3.13753 -3.12328 0.01201 -0.00266 -3.13972 3.13183 -0.00523 0.00052 3.13758 -3.13478 0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00007 -0.00002 -0.00024 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00056 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00024 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00026 -0.00042 0.00035 0.00038 0.00034 0.00012 0.00007 0.00005 -0.00000 0.00009 0.00004 -0.00086 -0.00045 -0.00054 0.00014 -0.00031 0.00023 -0.00021 0.00004 0.00004 0.00005 -0.00005 -0.00005 -0.00004 -0.00006 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00056 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00024 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00026 -0.00042 0.00035 0.00038 0.00034 0.00012 0.00007 0.00005 -0.00000 0.00009 0.00004 -0.00086 -0.00045 -0.00054 0.00014 -0.00031 0.00023 -0.00021 0.00004 0.00004 0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00058 0.00059 0.00059 0.00055 0.00053 0.00056 -0.00006 -0.00002 -0.00002 0.00002 0.00006 -0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00003 -0.00006 -0.00014 -0.00015 -0.00014 -0.00010 -0.00010 -0.00009 -0.00001 0.00002 0.00006 0.00008 -0.00006 -0.00006 -0.00005 -0.00013 -0.00013 -0.00013 -0.00000 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 2.32734 2.31263 2.33548 3.02321 4.63641 4.91758 2.60399 2.72617 2.72324 2.05920 2.06041 2.07763 2.09538 2.07955 2.09601 2.08016 2.07992 2.55406 2.56495 2.61924 2.73356 2.61649 2.73121 2.64207 2.63135 2.06772 2.07849 2.07896 2.63368 2.08020 2.07669 2.06933 2.63101 2.06015 2.63175 2.06143 2.65445 2.06273 2.06288 1.94458 1.90276 1.87866 1.94065 1.94747 1.84589 1.72045 0.96948 2.08430 2.08119 2.02954 2.06468 2.07100 2.10781 1.91438 1.96057 1.92082 1.88449 1.88245 1.89915 2.65612 1.96180 1.91760 1.91549 1.88575 1.88844 1.89321 2.55864 2.25611 2.16513 1.86099 1.92677 2.20952 2.14571 1.92851 2.18077 2.17220 1.85678 2.30395 2.12221 1.89206 1.92026 1.89977 1.91181 1.92136 1.91837 1.85119 2.30962 2.12210 1.92917 1.91386 1.89564 1.90766 1.90617 1.91121 2.04183 2.11966 2.12158 2.04091 2.12338 2.11887 2.11966 2.08220 2.08132 2.11966 2.08176 2.08176 2.68994 1.93739 2.94811 0.79749 -1.31940 -2.17046 1.02443 -0.03181 -3.12010 2.08065 -1.00764 1.32924 -0.60816 0.67291 -2.85262 -0.00747 -0.16570 2.67945 -0.62768 1.46819 -2.69606 2.95552 -1.23180 0.88714 -1.39293 0.70755 2.78783 1.30789 -2.87482 -0.79454 0.08877 -1.99913 2.24398 -0.21423 -2.36058 1.88097 -3.06467 0.02563 0.03085 3.12114 3.06907 -0.01201 -0.02946 -3.11055 -0.02065 3.09667 -3.11317 0.00415 -0.05493 2.03535 -2.14478 3.02937 -1.16354 0.93951 0.01688 -3.09856 3.09832 -0.01712 1.81111 -2.36774 -0.27981 -1.26173 0.84260 2.93053 0.00219 3.12110 -3.11822 0.00068 -3.11706 0.00846 -0.00282 3.12270 3.11418 -0.02029 0.00208 -3.13239 0.00223 3.13753 -3.12328 0.01202 -0.00266 -3.13972 3.13182 -0.00523 0.00053 3.13758 -3.13478 0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001831 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.504461e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 5 6 6 9 9 9 13 13 13 17 17 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 28 28 32 32 34 2 3 4 17 12 16 6 9 13 7 8 10 11 12 14 15 16 18 19 20 21 22 23 22 24 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.2316 1.2238 1.2359 1.5998 2.4536 2.6011 1.378 1.4426 1.4411 1.0897 1.0903 1.0994 1.1088 1.1004 1.1092 1.1008 1.1006 1.3515 1.3573 1.386 1.4465 1.3846 1.4453 1.3981 1.3924 1.0942 1.0999 1.1001 1.3937 1.1008 1.0989 1.095 1.3923 1.0902 1.3927 1.0909 1.4047 1.0915 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 4 1 12 6 6 9 5 5 7 5 5 5 10 10 11 4 5 5 5 14 14 15 4 1 1 18 17 17 20 17 17 22 18 18 22 18 18 18 25 25 26 19 19 20 19 19 19 29 29 30 20 20 32 22 22 34 24 24 34 28 28 32 1 1 1 1 1 1 4 4 5 5 5 6 6 6 9 9 9 9 9 9 12 13 13 13 13 13 13 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 28 28 28 32 32 32 34 34 34 3 4 17 4 17 17 12 16 9 13 13 7 8 8 10 11 12 11 12 12 9 14 15 16 15 16 16 13 18 19 19 20 21 21 22 23 23 22 24 24 25 26 27 26 27 27 20 28 28 29 30 31 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 111.4181 109.0194 107.642 111.1905 111.5823 105.758 98.5758 55.5614 119.4216 119.2428 116.2828 118.2992 118.6609 120.7721 109.6863 112.3321 110.055 107.9728 107.8572 108.8133 152.1521 112.4025 109.8705 109.7477 108.0458 108.2008 108.4738 146.6131 129.2659 124.0527 106.6268 110.3962 126.5964 122.9397 110.4957 124.9493 124.4572 106.3853 132.0067 121.5939 108.4077 110.0227 108.8487 109.5388 110.0859 109.9139 106.0654 132.3313 121.587 110.5331 109.6565 108.6124 109.3011 109.2158 109.5038 116.988 121.448 121.5574 116.9357 121.6608 121.4022 121.4474 119.3012 119.2504 121.4477 119.276 119.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 1 4 16 12 -1 154.1372 -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 2 3 17 2 2 3 3 4 4 1 16 12 9 9 13 13 6 6 6 13 13 13 6 6 6 9 9 9 5 10 11 5 14 15 1 1 19 19 1 1 18 18 17 17 21 21 17 17 17 20 20 20 17 17 23 23 17 17 17 22 22 22 18 18 24 24 18 18 22 22 19 19 20 20 20 20 33 33 22 22 35 35 24 24 36 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 4 4 4 17 17 17 17 17 17 12 12 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 24 24 24 24 28 28 28 28 32 32 32 32 34 34 34 34 34 34 34 12 12 12 18 19 18 19 18 19 9 9 13 7 8 7 8 10 11 12 10 11 12 14 15 16 14 15 16 4 4 4 4 4 4 20 21 20 21 22 23 22 23 22 24 22 24 25 26 27 25 26 27 20 28 20 28 29 30 31 29 30 31 19 28 19 28 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 28 37 28 168.8943 45.6708 -75.6155 -124.3651 58.6916 -1.8252 -178.7686 119.2073 -57.736 76.2091 -34.8192 38.5857 -163.4509 -0.4102 -9.5075 153.5333 -35.9654 84.1184 -154.4756 169.3417 -70.5745 50.8315 -79.8055 40.543 159.7343 74.9349 -164.7166 -45.5253 5.0528 -114.5758 128.5368 -12.306 -135.2819 107.7395 -175.5889 1.4696 1.7684 178.8269 175.8415 -0.6877 -1.6891 -178.2183 -1.1836 177.4271 -178.3697 0.241 -3.1389 116.6257 -122.8792 173.5756 -66.6599 53.8353 0.9679 -177.5358 177.5177 -0.9859 103.772 -135.6585 -16.029 -72.2845 48.285 167.9145 0.1256 178.8271 -178.6624 0.039 -178.5965 0.4832 -0.1614 178.9183 178.431 -1.1611 0.1191 -179.473 0.1276 179.7669 -178.951 0.6883 -0.1524 -179.8927 179.4408 -0.2996 0.0299 179.7702 -179.6096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 345 A 329 A 329 547 345 60 59 1163.8165079705 37 37 37 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 -0.0343707203 0.000000 1.231571 0.000000 1.223787 2.028590 0.000000 1.235887 2.009040 2.029406 0.000000 4.012572 5.196442 4.093242 3.771972 0.000000 5.109144 6.269185 5.077173 5.054026 1.377970 0.000000 5.734820 6.824220 5.868712 5.670544 2.123653 1.089681 0.000000 5.675668 6.865810 5.418347 5.672669 2.128096 1.090317 1.895235 0.000000 3.807425 5.032522 3.579819 3.464909 1.442629 2.435778 3.404062 2.626759 0.000000 4.118975 5.328580 3.586268 4.051761 2.087712 2.588541 3.670406 2.387042 1.099435 0.000000 4.688374 5.882507 4.479408 4.131889 2.127514 2.948940 3.831773 2.994804 1.108829 1.786224 0.000000 2.907182 4.098546 2.738175 2.453559 2.093077 3.314055 4.204020 3.639706 1.100449 1.778131 1.796522 0.000000 4.075829 5.120477 4.545291 3.571805 1.441080 2.432211 2.621903 3.381683 2.449287 3.373128 2.846110 2.663302 0.000000 4.982328 6.011112 5.432805 4.289383 2.127270 2.914940 2.993222 3.740364 2.880645 3.876748 2.846243 3.208012 1.109161 0.000000 4.462481 5.391927 5.053036 4.142829 2.089679 2.611061 2.386952 3.688135 3.369048 4.146540 3.866088 3.598256 1.100772 1.788400 0.000000 3.273612 4.239331 3.912461 2.601068 2.088052 3.322115 3.637246 4.205006 2.622949 3.598340 3.091099 2.359516 1.100645 1.790051 1.786319 0.000000 1.599814 2.295743 2.344651 2.271724 3.416010 4.274735 4.679402 5.004284 3.791224 4.125162 4.790277 3.247606 3.404189 4.464457 3.429000 2.864320 0.000000 2.668919 3.443714 2.907044 3.393133 3.114919 3.563179 3.940689 4.200614 3.697061 3.774352 4.777012 3.508705 3.501275 4.607323 3.378705 3.376818 1.351549 0.000000 2.614103 2.956388 3.607586 2.918384 3.904838 4.705265 4.824525 5.614578 4.593557 5.117554 5.483551 4.125856 3.418933 4.401092 3.115702 2.879083 1.357314 2.172282 0.000000 3.812731 4.455636 4.250206 4.368127 3.459814 3.593089 3.569517 4.390065 4.458256 4.646614 5.450618 4.461570 3.569128 4.622038 3.021603 3.679241 2.248006 1.386042 2.223339 0.000000 3.227564 4.085364 2.869592 4.032406 3.313813 3.511719 4.132571 3.773351 3.550676 3.198433 4.644993 3.527707 4.200034 5.233354 4.283889 4.217494 2.500056 1.446538 3.582245 2.488776 0.000000 3.790029 4.225621 4.584317 4.143663 3.944857 4.360089 4.212970 5.313060 4.968368 5.413127 5.865525 4.791830 3.520654 4.493836 2.837454 3.399229 2.252868 2.229165 1.384586 1.398121 3.621873 0.000000 3.084327 3.059234 4.277719 3.027223 4.840490 5.806105 5.890056 6.756563 5.405143 6.088761 6.141256 4.778624 4.028928 4.799015 3.802258 3.248530 2.485699 3.572453 1.445290 3.623325 4.929026 2.504072 0.000000 5.141407 5.807047 5.432511 5.692321 4.028188 3.659691 3.374319 4.335738 5.166711 5.215675 6.096679 5.416739 4.292604 5.227515 3.597532 4.689092 3.615568 2.538346 3.554761 1.392450 3.109636 2.435880 4.888789 0.000000 2.726129 3.614659 2.020378 3.545195 3.511680 3.980559 4.775546 4.136669 3.305913 2.878904 4.368475 3.065271 4.428590 5.407523 4.747365 4.263364 2.598890 2.071073 3.895581 3.363311 1.094192 4.281517 5.072248 4.160929 0.000000 3.940786 4.572338 3.544613 4.907321 4.350646 4.363355 4.872507 4.540811 4.622104 4.168514 5.704110 4.603210 5.212680 6.259846 5.168842 5.240686 3.187716 2.095650 4.162258 2.847531 1.099891 4.054605 5.525576 3.194141 1.792211 0.000000 3.984395 4.983410 3.609087 4.558028 2.786445 2.643352 3.316495 2.754663 3.137548 2.673572 4.155173 3.456702 3.907319 4.840545 4.013741 4.194181 3.207523 2.081113 4.148096 2.745717 1.100136 3.979977 5.510709 3.018734 1.798435 1.801208 0.000000 5.108257 5.445450 5.963168 5.339722 4.855863 5.086396 4.650708 6.092191 6.044754 6.555848 6.839882 5.966892 4.211408 4.995175 3.278106 4.236680 3.623010 3.560950 2.541336 2.436876 4.881592 1.393685 3.145049 2.857622 5.627740 5.218923 5.107658 0.000000 3.639492 3.821059 4.805331 3.219247 4.643887 5.654503 5.667350 6.651905 5.261234 6.094504 5.837793 4.705013 3.570014 4.139757 3.370325 2.794452 3.106924 4.115590 2.101588 4.065796 5.451077 2.913226 1.100795 5.241836 5.596423 6.176638 5.858729 3.323497 0.000000 3.977571 3.728683 5.150654 4.066316 5.765143 6.609084 6.573779 7.586037 6.432742 7.078740 7.191688 5.846018 4.931963 5.684169 4.527167 4.252440 3.267509 4.199806 2.089271 4.010988 5.597637 2.748334 1.098935 5.145971 5.844029 6.038932 6.224829 3.007145 1.794185 0.000000 2.583740 2.275998 3.801613 2.501725 5.195520 6.292522 6.539968 7.156909 5.477972 6.123011 6.198365 4.672587 4.513119 5.265997 4.520252 3.569589 2.590796 3.881024 2.073217 4.273238 5.077928 3.368140 1.095041 5.622641 4.993723 5.678565 5.770460 4.181932 1.790065 1.791735 0.000000 6.155727 6.726739 6.616357 6.594350 4.896177 4.469252 3.871379 5.234315 6.186947 6.371743 7.020310 6.458791 4.848555 5.642103 3.921224 5.303520 4.565931 3.723984 4.112148 2.374213 4.481599 2.757188 5.221701 1.392271 5.509879 4.548952 4.366125 2.440046 5.457944 5.264560 6.124078 0.000000 5.553166 6.291165 5.610340 6.174402 4.195866 3.580204 3.415484 3.998069 5.206553 5.036367 6.134493 5.579987 4.782169 5.689964 4.240323 5.264962 4.163864 2.890527 4.391346 2.170578 2.925102 3.428414 5.790577 1.090186 4.014318 2.833032 2.626450 3.947708 6.164232 6.119478 6.425831 2.171556 0.000000 6.142261 6.576466 6.837418 6.447905 5.252564 5.109797 4.474872 6.033562 6.566602 6.953896 7.349459 6.693084 4.813680 5.537950 3.781304 5.113198 4.568919 4.115153 3.724716 2.757338 5.200564 2.374932 4.514503 2.439704 6.116999 5.391328 5.235305 1.392660 4.659785 4.375376 5.528273 1.404675 3.433908 0.000000 5.502528 5.694791 6.494713 5.596687 5.535608 5.906528 5.457879 6.953703 6.674681 7.298082 7.395268 6.500782 4.661072 5.317830 3.763976 4.546553 4.178431 4.401468 2.900297 3.431411 5.791974 2.174476 2.975765 3.948460 6.439247 6.169889 6.071562 1.090865 3.011111 2.590377 4.051376 3.433869 5.038506 2.170858 0.000000 7.177938 7.771834 7.560472 7.628032 5.620138 4.964965 4.259995 5.604446 6.927626 7.032365 7.713690 7.312275 5.667835 6.374334 4.739480 6.237308 5.601119 4.658139 5.201981 3.369458 5.217104 3.848534 6.304449 2.148818 6.286666 5.174591 4.971347 3.417855 6.508277 6.311502 7.214990 1.091550 2.497161 2.159396 4.322181 0.000000 7.157594 7.541818 7.898999 7.404734 6.161491 5.955035 5.198645 6.875542 7.518417 7.944679 8.236678 7.674842 5.616534 6.213032 4.536344 5.952063 5.605377 5.205202 4.660190 3.848768 6.282338 3.370322 5.256372 3.417746 7.207221 6.442615 6.277230 2.148961 5.305763 4.974732 6.311713 2.159736 4.323004 1.091630 2.494966 2.471859 0.000000 C12H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:-1.6911,2.4443,-.8839;-1.2529,3.5334,-1.2564;-2.5166,2.0018,-1.6715;-2.1746,2.57,.2465;-1.9782,-1.1405,.8958;-1.6097,-2.4387,.6171;-.7294,-2.844,1.1152;-2.338,-3.0994,.1462;-3.3051,-.6911,.5515;-3.6223,-1.1603,-.3908;-4.0521,-.9477,1.3298;-3.3076,.3993,.4031;-1.3266,-.4395,1.9731;-1.7347,-.7175,2.9663;-.2498,-.668,1.9709;-1.4531,.6458,1.841;-.4469,1.4527,-.7165;-.2342,.2439,-1.2824;.6026,1.6833,.1128;.9308,-.3222,-.789;-1.1018,-.4336,-2.2209;1.4707,.6047,.1077;.7566,2.853,.9477;1.5402,-1.5524,-1.0218;-2.0011,.1738,-2.3606;-.5886,-.5584,-3.1857;-1.3708,-1.4178,-1.8095;2.6451,.3418,.8106;.5269,2.6115,1.9968;1.7888,3.2237,.8779;.0659,3.6266,.5963;2.7151,-1.8176,-.3234;1.1079,-2.2805,-1.7084;3.2585,-.8865,.5771;3.0628,1.0606,1.5168;3.2223,-2.7723,-.4743;4.1796,-1.1328,1.1087; 0.6565125 0.4865225 0.3934397 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= 345 345 345 345 345 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -658.302639262882 -658.302639263 1 0.7541 6.506150476334e+02 -3.848849275252e+03 1.376149451106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572617088 LenY= 1572497622 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. 0.7541 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 1.67D+02 4.55D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 1.79D+01 4.69D-01. 111 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 4.20D-01 9.75D-02. 111 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 5.41D-03 1.01D-02. 111 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 6.01D-05 7.59D-04. 111 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 6.44D-07 8.17D-05. 110 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 6.43D-09 6.01D-06. 50 vectors produced by pass 7 Test12= 3.21D-14 1.00D-09 XBig12= 4.63D-11 4.70D-07. 3 vectors produced by pass 8 Test12= 3.21D-14 1.00D-09 XBig12= 3.45D-13 4.50D-08. 3 vectors produced by pass 9 Test12= 3.21D-14 1.00D-09 XBig12= 4.22D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 832 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.097 -25.853 177.392 21.012 14.297 138.381 189.643 -25.205 198.669 26.787 21.356 161.440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B H H H N C H H C H H H C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 -0.00004 0.00006 0.00000 0.00007 0.12076 0.15999 -0.01002 -0.00883 -0.00664 0.00156 0.00645 0.00105 0.00033 0.00642 0.00238 0.00016 0.00069 -0.00012 -0.00049 0.00007 0.00421 0.00037 0.00004 0.00248 0.00003 -0.00009 -0.00039 0.00012 -0.00001 -0.00001 -0.00000 0.00042 0.00027 -0.00006 -0.00002 -0.00004 -0.00000 -0.06396 0.28598 0.01573 0.30332 39.01694 179.85489 -44.78291 -39.46996 -7.46171 6.96731 28.83381 4.68720 0.36583 28.69616 10.63362 0.71888 0.77680 -0.03878 -0.15946 0.07934 4.73155 0.41919 0.04973 2.78838 0.11876 -0.41382 -1.73476 0.13506 -0.06458 -0.03602 -0.01077 0.46859 1.18886 -0.06664 -0.06710 -0.16441 -0.00547 -0.02282 0.10204 0.00561 0.10823 13.92221 64.17670 -15.97965 -14.08386 -2.66252 2.48611 10.28862 1.67251 0.13054 10.23950 3.79434 0.25652 0.27718 -0.01384 -0.05690 0.02831 1.68834 0.14958 0.01774 0.99496 0.04238 -0.14766 -0.61900 0.04819 -0.02304 -0.01285 -0.00384 0.16720 0.42421 -0.02378 -0.02394 -0.05867 -0.00195 -0.02133 0.09539 0.00525 0.10118 13.01465 59.99313 -14.93797 -13.16576 -2.48896 2.32405 9.61792 1.56348 0.12203 9.57201 3.54699 0.23979 0.25911 -0.01293 -0.05319 0.02647 1.57828 0.13983 0.01659 0.93010 0.03961 -0.13803 -0.57865 0.04505 -0.02154 -0.01201 -0.00359 0.15630 0.39656 -0.02223 -0.02238 -0.05484 -0.00183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.001369 -0.000734 -0.001266 -0.001535 -0.093906 -0.140577 0.033306 0.003746 0.012305 0.008042 0.008285 0.001646 -0.004859 -0.005661 0.001873 -0.005565 -0.001819 -0.000137 -0.000060 0.001914 -0.007254 0.001183 -0.000296 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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)|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) 0 2-A -658.3026393 0.754101 0. 0.750012 2.356E-9 1.444E-6 0.3165171 0.3354923 -657.967147 -657.9662028 -658.0339324 3.0466522,-2.2721634,-0.7744887,-4.3894466,2.0507576,-10.695815 C01 [X(C12H21B1N3)] -0.9831117 -1.1925751 -1.1941042 0.1955058 -0.099112 0.0248832 -0.1602465 -0.0565477 -0.1481748 0.0312199 -0.0085882 0.2369111 -0.2426734 0.153296 0.066713 0.0775425 -0.2563284 -0.1228895 -0.0056239 -0.1543818 -0.1610828 -0.2184452 0.0142901 -0.1539896 0.0786014 -0.1713249 0.0965448 -0.1509971 0.0263119 -0.2474578 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-0.036585 -0.0317786 -0.0435112 -0.05611 -0.0203529 -0.0373901 -0.0231761 0.0878773 0.0389479 -0.0286765 -0.0907372 -0.0302882 0.06089 -0.023586 -0.0981357 -0.0254681 0.0209021 157.7854262|16.3046762|189.1343923|33.4926484|7.5351385|149.9506328 0.000000186 0.000000826 -0.000006915 -0.000002080 0.000000523 -0.000000827 -0.000000909 0.000001672 0.000000672 0.000000583 0.000002032 0.000001209 -0.000001065 0.000003445 0.000001512 0.000000677 -0.000001366 0.000003056 0.000001060 -0.000000934 0.000001630 0.000000566 -0.000000146 0.000001040 0.000001309 0.000000543 -0.000000014 -0.000000321 0.000001095 0.000001449 0.000000025 0.000000187 0.000001084 -0.000001498 0.000000145 -0.000000372 0.000001910 -0.000000426 0.000002870 -0.000000318 -0.000001051 -0.000000643 0.000000401 -0.000001184 0.000000140 -0.000000262 -0.000001215 -0.000003121 -0.000002224 0.000001402 0.000000453 0.000000844 -0.000001784 0.000000447 0.000001408 -0.000001645 -0.000001875 0.000000764 0.000001324 0.000001417 -0.000000673 0.000001750 -0.000000573 -0.000002240 -0.000001916 -0.000000733 -0.000001359 0.000001004 -0.000001302 -0.000000243 -0.000000027 0.000000715 -0.000000322 0.000002018 -0.000000244 -0.000000469 0.000001760 0.000000841 -0.000000047 0.000001953 0.000001455 0.000001549 -0.000000064 -0.000000258 -0.000000190 -0.000000924 -0.000001715 -0.000000108 -0.000000945 -0.000002473 -0.000000411 -0.000000075 -0.000002081 0.000000604 -0.000000430 0.000000519 0.000000487 0.000000273 0.000001516 0.000000307 -0.000002501 0.000000174 0.000000252 -0.000001994 -0.000000967 0.000000983 -0.000001225 0.000001661 0.000000823 -0.000002100 0.000000252 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:.9668,2.3833,1.7689;.2089,3.2315,2.2411;1.7024,1.914,2.627;1.6192,2.8924,.8509;2.4757,-.4822,-.6003;2.3904,-1.8535,-.7063;1.7541,-2.2728,-1.4853;3.1505,-2.464,-.2182;3.5553,.1043,.1558;3.7844,-.5278,1.0257;4.4817,.2091,-.4445;3.2596,1.0966,.5282;1.899,.341,-1.6329;2.552,.4178,-2.5262;.9333,-.0804,-1.9517;1.7255,1.3565,-1.2455;.064,1.2531,1.0854;.0475,-.0797,1.3088;-.8235,1.4905,.0863;-.8202,-.7064,.4281;.8508,-.803,2.27;-1.3824,.304,-.3577;-1.0918,2.7876,-.4921;-1.1416,-2.047,.2322;1.5266,-.0945,2.7584;.203,-1.2733,3.0243;1.4302,-1.574,1.7405;-2.292,.0176,-1.374;-.6059,2.8798,-1.4755;-2.1761,2.9233,-.6085;-.6969,3.5578,.1787;-2.052,-2.337,-.7804;-.6886,-2.8345,.8349;-2.6178,-1.3222,-1.5699;-2.725,.8042,-1.9935;-2.328,-3.376,-.9692;-3.3253,-1.59,-2.357; Gaussian 16 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C12H21BN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:.9668,2.3833,1.7689;.2089,3.2315,2.2411;1.7024,1.914,2.627;1.6192,2.8924,.8509;2.4757,-.4822,-.6003;2.3904,-1.8535,-.7063;1.7541,-2.2728,-1.4853;3.1505,-2.464,-.2182;3.5553,.1043,.1558;3.7844,-.5278,1.0257;4.4817,.2091,-.4445;3.2596,1.0966,.5282;1.899,.341,-1.6329;2.552,.4178,-2.5262;.9333,-.0804,-1.9517;1.7255,1.3565,-1.2455;.064,1.2531,1.0854;.0475,-.0797,1.3088;-.8235,1.4905,.0863;-.8202,-.7064,.4281;.8508,-.803,2.27;-1.3824,.304,-.3577;-1.0918,2.7876,-.4921;-1.1416,-2.047,.2322;1.5266,-.0945,2.7584;.203,-1.2733,3.0243;1.4302,-1.574,1.7405;-2.292,.0176,-1.374;-.6059,2.8798,-1.4755;-2.1761,2.9233,-.6085;-.6969,3.5578,.1787;-2.052,-2.337,-.7804;-.6886,-2.8345,.8349;-2.6178,-1.3222,-1.5699;-2.725,.8042,-1.9935;-2.328,-3.376,-.9692;-3.3253,-1.59,-2.3569; chk=e2_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 891 A 790 A 790 1173 891 60 59 1163.8165079705 37 37 37 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 -0.0343707203 0.000000 1.231571 0.000000 1.223787 2.028590 0.000000 1.235887 2.009040 2.029406 0.000000 4.012572 5.196442 4.093242 3.771972 0.000000 5.109144 6.269185 5.077173 5.054026 1.377970 0.000000 5.734820 6.824220 5.868712 5.670544 2.123653 1.089681 0.000000 5.675668 6.865810 5.418347 5.672669 2.128096 1.090317 1.895235 0.000000 3.807425 5.032522 3.579819 3.464909 1.442629 2.435778 3.404062 2.626759 0.000000 4.118975 5.328580 3.586268 4.051761 2.087712 2.588541 3.670406 2.387042 1.099435 0.000000 4.688374 5.882507 4.479408 4.131889 2.127514 2.948940 3.831773 2.994804 1.108829 1.786224 0.000000 2.907182 4.098546 2.738175 2.453559 2.093077 3.314055 4.204020 3.639706 1.100449 1.778131 1.796522 0.000000 4.075829 5.120477 4.545291 3.571805 1.441080 2.432211 2.621903 3.381683 2.449287 3.373128 2.846110 2.663302 0.000000 4.982328 6.011112 5.432805 4.289383 2.127270 2.914940 2.993222 3.740364 2.880645 3.876748 2.846243 3.208012 1.109161 0.000000 4.462481 5.391927 5.053036 4.142829 2.089679 2.611061 2.386952 3.688135 3.369048 4.146540 3.866088 3.598256 1.100772 1.788400 0.000000 3.273612 4.239331 3.912461 2.601068 2.088052 3.322115 3.637246 4.205006 2.622949 3.598340 3.091099 2.359516 1.100645 1.790051 1.786319 0.000000 1.599814 2.295743 2.344651 2.271724 3.416010 4.274735 4.679402 5.004284 3.791224 4.125162 4.790277 3.247606 3.404189 4.464457 3.429000 2.864320 0.000000 2.668919 3.443714 2.907044 3.393133 3.114919 3.563179 3.940689 4.200614 3.697061 3.774352 4.777012 3.508705 3.501275 4.607323 3.378705 3.376818 1.351549 0.000000 2.614103 2.956388 3.607586 2.918384 3.904838 4.705265 4.824525 5.614578 4.593557 5.117554 5.483551 4.125856 3.418933 4.401092 3.115702 2.879083 1.357314 2.172282 0.000000 3.812731 4.455636 4.250206 4.368127 3.459814 3.593089 3.569517 4.390065 4.458256 4.646614 5.450618 4.461570 3.569128 4.622038 3.021603 3.679241 2.248006 1.386042 2.223339 0.000000 3.227564 4.085364 2.869592 4.032406 3.313813 3.511719 4.132571 3.773351 3.550676 3.198433 4.644993 3.527707 4.200034 5.233354 4.283889 4.217494 2.500056 1.446538 3.582245 2.488776 0.000000 3.790029 4.225621 4.584317 4.143663 3.944857 4.360089 4.212970 5.313060 4.968368 5.413127 5.865525 4.791830 3.520654 4.493836 2.837454 3.399229 2.252868 2.229165 1.384586 1.398121 3.621873 0.000000 3.084327 3.059234 4.277719 3.027223 4.840490 5.806105 5.890056 6.756563 5.405143 6.088761 6.141256 4.778624 4.028928 4.799015 3.802258 3.248530 2.485699 3.572453 1.445290 3.623325 4.929026 2.504072 0.000000 5.141407 5.807047 5.432511 5.692321 4.028188 3.659691 3.374319 4.335738 5.166711 5.215675 6.096679 5.416739 4.292604 5.227515 3.597532 4.689092 3.615568 2.538346 3.554761 1.392450 3.109636 2.435880 4.888789 0.000000 2.726129 3.614659 2.020378 3.545195 3.511680 3.980559 4.775546 4.136669 3.305913 2.878904 4.368475 3.065271 4.428590 5.407523 4.747365 4.263364 2.598890 2.071073 3.895581 3.363311 1.094192 4.281517 5.072248 4.160929 0.000000 3.940786 4.572338 3.544613 4.907321 4.350646 4.363355 4.872507 4.540811 4.622104 4.168514 5.704110 4.603210 5.212680 6.259846 5.168842 5.240686 3.187716 2.095650 4.162258 2.847531 1.099891 4.054605 5.525576 3.194141 1.792211 0.000000 3.984395 4.983410 3.609087 4.558028 2.786445 2.643352 3.316495 2.754663 3.137548 2.673572 4.155173 3.456702 3.907319 4.840545 4.013741 4.194181 3.207523 2.081113 4.148096 2.745717 1.100136 3.979977 5.510709 3.018734 1.798435 1.801208 0.000000 5.108257 5.445450 5.963168 5.339722 4.855863 5.086396 4.650708 6.092191 6.044754 6.555848 6.839882 5.966892 4.211408 4.995175 3.278106 4.236680 3.623010 3.560950 2.541336 2.436876 4.881592 1.393685 3.145049 2.857622 5.627740 5.218923 5.107658 0.000000 3.639492 3.821059 4.805331 3.219247 4.643887 5.654503 5.667350 6.651905 5.261234 6.094504 5.837793 4.705013 3.570014 4.139757 3.370325 2.794452 3.106924 4.115590 2.101588 4.065796 5.451077 2.913226 1.100795 5.241836 5.596423 6.176638 5.858729 3.323497 0.000000 3.977571 3.728683 5.150654 4.066316 5.765143 6.609084 6.573779 7.586037 6.432742 7.078740 7.191688 5.846018 4.931963 5.684169 4.527167 4.252440 3.267509 4.199806 2.089271 4.010988 5.597637 2.748334 1.098935 5.145971 5.844029 6.038932 6.224829 3.007145 1.794185 0.000000 2.583740 2.275998 3.801613 2.501725 5.195520 6.292522 6.539968 7.156909 5.477972 6.123011 6.198365 4.672587 4.513119 5.265997 4.520252 3.569589 2.590796 3.881024 2.073217 4.273238 5.077928 3.368140 1.095041 5.622641 4.993723 5.678565 5.770460 4.181932 1.790065 1.791735 0.000000 6.155727 6.726739 6.616357 6.594350 4.896177 4.469252 3.871379 5.234315 6.186947 6.371743 7.020310 6.458791 4.848555 5.642103 3.921224 5.303520 4.565931 3.723984 4.112148 2.374213 4.481599 2.757188 5.221701 1.392271 5.509879 4.548952 4.366125 2.440046 5.457944 5.264560 6.124078 0.000000 5.553166 6.291165 5.610340 6.174402 4.195866 3.580204 3.415484 3.998069 5.206553 5.036367 6.134493 5.579987 4.782169 5.689964 4.240323 5.264962 4.163864 2.890527 4.391346 2.170578 2.925102 3.428414 5.790577 1.090186 4.014318 2.833032 2.626450 3.947708 6.164232 6.119478 6.425831 2.171556 0.000000 6.142261 6.576466 6.837418 6.447905 5.252564 5.109797 4.474872 6.033562 6.566602 6.953896 7.349459 6.693084 4.813680 5.537950 3.781304 5.113198 4.568919 4.115153 3.724716 2.757338 5.200564 2.374932 4.514503 2.439704 6.116999 5.391328 5.235305 1.392660 4.659785 4.375376 5.528273 1.404675 3.433908 0.000000 5.502528 5.694791 6.494713 5.596687 5.535608 5.906528 5.457879 6.953703 6.674681 7.298082 7.395268 6.500782 4.661072 5.317830 3.763976 4.546553 4.178431 4.401468 2.900297 3.431411 5.791974 2.174476 2.975765 3.948460 6.439247 6.169889 6.071562 1.090865 3.011111 2.590377 4.051376 3.433869 5.038506 2.170858 0.000000 7.177938 7.771834 7.560472 7.628032 5.620138 4.964965 4.259995 5.604446 6.927626 7.032365 7.713690 7.312275 5.667835 6.374334 4.739480 6.237308 5.601119 4.658139 5.201981 3.369458 5.217104 3.848534 6.304449 2.148818 6.286666 5.174591 4.971347 3.417855 6.508277 6.311502 7.214990 1.091550 2.497161 2.159396 4.322181 0.000000 7.157594 7.541818 7.898999 7.404734 6.161491 5.955035 5.198645 6.875542 7.518417 7.944679 8.236678 7.674842 5.616534 6.213032 4.536344 5.952063 5.605377 5.205202 4.660190 3.848768 6.282338 3.370322 5.256372 3.417746 7.207221 6.442615 6.277230 2.148961 5.305763 4.974732 6.311713 2.159736 4.323004 1.091630 2.494966 2.471859 0.000000 C12H21BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.95949999999993 AuxInfo=1/0/N:21,23,32,34,24,28,20,22,17,1,18,19;6,9,13,5/E:(1,2)(3,4)(5,6)(7,8)(11,12);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3/rA:37nB4HHHNC3HHCHHHCHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;s1;;s5;s6;s6;s5;s9;s9;s9;s5;s13;s13;s13;s1;s17;s17;s18;s18;s19s20;s19;s20;s21;s21;s21;s22;s23;s23;s23;s24;s24;s28s32;s28;s32;s34;/rC:-1.6911,2.4443,-.8839;-1.2529,3.5334,-1.2564;-2.5166,2.0018,-1.6715;-2.1746,2.57,.2465;-1.9782,-1.1405,.8958;-1.6097,-2.4387,.6171;-.7294,-2.844,1.1152;-2.338,-3.0994,.1462;-3.3051,-.6911,.5515;-3.6223,-1.1603,-.3908;-4.0521,-.9477,1.3298;-3.3076,.3993,.4031;-1.3266,-.4395,1.9731;-1.7347,-.7175,2.9663;-.2498,-.668,1.9709;-1.4531,.6458,1.841;-.4469,1.4527,-.7165;-.2342,.2439,-1.2824;.6026,1.6833,.1128;.9308,-.3222,-.789;-1.1018,-.4336,-2.2209;1.4707,.6047,.1077;.7566,2.853,.9477;1.5402,-1.5524,-1.0218;-2.0011,.1738,-2.3606;-.5886,-.5584,-3.1857;-1.3708,-1.4178,-1.8095;2.6451,.3418,.8106;.5269,2.6115,1.9968;1.7888,3.2237,.8779;.0659,3.6266,.5963;2.7151,-1.8176,-.3234;1.1079,-2.2805,-1.7084;3.2585,-.8865,.5771;3.0628,1.0606,1.5168;3.2223,-2.7723,-.4743;4.1796,-1.1328,1.1087; 0.6565125 0.4865225 0.3934397 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= 886 886 886 886 886 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -658.666790430233 -658.834012166821 -0.167221736587 -659.007273211780 -0.173261044959 -659.007519228823 -0.000246017043 -659.007594950435 -0.000075721613 -659.007608092406 -0.000013141971 -659.007609148917 -0.000001056511 -659.007609437051 -0.000000288135 -659.007609526753 -0.000000089701 -659.007609547629 -0.000000020876 -659.007609551541 -0.000000003912 -659.007609552331 -0.000000000790 -659.007609552437 -0.000000000106 -659.007609552457 -0.000000000020 -659.007609552 14 0.7548 6.551388722809e+02 -3.854759437058e+03 1.376830817975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571256944 LenY= 1570462172 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. 0.7548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B H H H N C H H C H H H C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 -0.00004 0.00007 0.00000 0.00007 0.07417 0.06887 -0.00983 -0.00855 -0.00335 0.00150 0.00676 0.00103 0.00252 0.00671 0.00236 0.00012 0.00024 0.00000 -0.00032 -0.00003 0.00349 0.00008 0.00004 0.00206 0.00002 -0.00009 -0.00038 0.00002 -0.00002 -0.00001 -0.00000 0.00013 0.00025 -0.00005 -0.00002 -0.00004 -0.00000 -0.05611 0.29811 0.02120 0.30016 23.96614 77.42474 -43.93767 -38.20524 -3.76518 6.68601 30.23188 4.61566 2.83396 29.97230 10.55707 0.53242 0.27454 0.00051 -0.10337 -0.03019 3.92046 0.09016 0.04234 2.31095 0.10867 -0.39371 -1.67715 0.02492 -0.07615 -0.04293 -0.01295 0.14654 1.12518 -0.05858 -0.08350 -0.16685 -0.00748 -0.02002 0.10637 0.00756 0.10710 8.55171 27.62707 -15.67805 -13.63258 -1.34351 2.38574 10.78749 1.64698 1.01123 10.69486 3.76702 0.18998 0.09796 0.00018 -0.03688 -0.01077 1.39892 0.03217 0.01511 0.82460 0.03878 -0.14049 -0.59845 0.00889 -0.02717 -0.01532 -0.00462 0.05229 0.40149 -0.02090 -0.02980 -0.05953 -0.00267 -0.01872 0.09944 0.00707 0.10012 7.99424 25.82611 -14.65603 -12.74390 -1.25593 2.23021 10.08427 1.53962 0.94531 9.99768 3.52146 0.17760 0.09158 0.00017 -0.03448 -0.01007 1.30773 0.03007 0.01412 0.77085 0.03625 -0.13133 -0.55944 0.00831 -0.02540 -0.01432 -0.00432 0.04888 0.37532 -0.01954 -0.02785 -0.05565 -0.00249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.001345 -0.000735 -0.001254 -0.001528 -0.101556 -0.145051 0.032907 0.001476 0.012559 0.007781 0.008122 0.001498 -0.004455 -0.005517 0.002021 -0.005553 -0.001773 0.000165 -0.000038 0.001849 -0.007678 0.001140 -0.000289 0.005192 -0.002174 -0.001845 -0.010406 0.001310 -0.000393 -0.000038 -0.000506 0.002106 0.002760 0.001714 0.000700 0.002026 0.001258 0.002333 0.001242 0.001518 0.003001 -0.171244 -0.327293 -0.039099 -0.015641 -0.001728 -0.004754 -0.002940 0.003443 0.003897 -0.001346 -0.001850 0.007171 0.001959 -0.000242 0.002081 -0.000054 0.006600 -0.000173 0.001169 -0.001794 0.000070 -0.001075 -0.001306 -0.000709 0.001122 0.000606 0.001203 -0.002223 -0.003238 -0.000971 -0.000095 -0.000924 -0.000613 -0.000988 -0.000507 -0.000264 -0.001473 0.272800 0.472345 0.006192 0.014166 -0.010830 -0.003027 -0.005182 -0.004941 0.000558 0.006863 -0.000171 -0.001618 -0.000186 0.000077 -0.002043 -0.001795 0.001078 -0.000967 -0.000880 -0.003398 0.002104 0.002920 0.011712 -0.000601 -0.000729 -0.000567 -0.000697 0.000117 0.000478 -0.000743 -0.000606 -0.001102 -0.000645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.000009 0.000133 -0.000716 -0.000485 0.218389 0.162933 -0.023114 0.049984 -0.009787 -0.004924 -0.005040 -0.008973 0.007746 0.000417 0.006299 0.003543 0.003484 0.003987 0.001641 0.003905 0.003613 0.003668 0.001068 0.002504 -0.000917 0.000374 0.000331 0.001826 0.001056 0.000784 0.000632 0.001104 0.000147 0.000644 0.001014 -0.000528 0.000268 -0.000085 -0.000067 0.000387 -0.000021 -0.410955 -0.494631 0.015388 0.011909 0.008606 0.007404 -0.001904 0.001556 0.013768 0.001791 0.007707 0.001150 -0.003539 -0.005674 0.000720 -0.002941 -0.002915 -0.002080 0.000081 -0.002165 0.000651 -0.001670 -0.001346 -0.000659 0.000316 0.000043 -0.000006 -0.002243 -0.004578 0.000009 0.000296 -0.000649 0.000207 -0.001380 -0.000675 -0.001750 -0.000416 -0.342866 -0.293342 -0.031573 0.015496 -0.000536 -0.002466 0.001348 -0.002569 0.015094 0.006743 0.005385 0.007428 -0.003961 -0.004130 0.000415 -0.002403 -0.009194 -0.001805 0.000178 0.000176 -0.003622 -0.001853 -0.010168 -0.000530 0.000648 0.000084 0.000020 -0.001621 0.000327 0.000087 0.000272 0.000032 0.000032 0.4186 0.3067 0.8548 0.9081 -0.1464 -0.3922 0.0048 0.9405 -0.3398 -0.0015 -0.0013 0.0028 -0.261 -0.224 0.485 -0.093 -0.08 0.173 -0.087 -0.075 0.162 1 B 11 0.7715 0.1565 0.6167 -0.6327 0.2898 0.7181 0.0663 0.9442 -0.3225 -8.0E-4 -7.0E-4 0.0015 -0.406 -0.384 0.791 -0.145 -0.137 0.282 -0.135 -0.128 0.264 2 H 1 0.8994 0.3625 0.2444 -0.3895 0.4105 0.8245 -0.1986 0.8367 -0.5104 -0.0014 -0.0013 0.0028 -0.767 -0.703 1.47 -0.274 -0.251 0.525 -0.256 -0.235 0.49 3 H 1 0.8492 0.1351 0.5104 -0.5177 0.0234 0.8552 -0.1036 0.9906 -0.0898 -0.0016 -0.0015 0.0031 -0.863 -0.785 1.648 -0.308 -0.28 0.588 -0.288 -0.262 0.55 4 H 1 0.7926 0.1511 0.5908 -0.3604 0.8976 0.2539 -0.4919 -0.4142 0.7658 -0.3662 -0.3559 0.7222 -14.125 -13.727 27.852 -5.04 -4.898 9.938 -4.712 -4.579 9.29 5 N 14 -0.1736 0.9603 0.2186 0.8674 0.044 0.4956 -0.4663 -0.2756 0.8406 -0.4235 -0.4194 0.8429 -56.832 -56.28 113.112 -20.279 -20.082 40.361 -18.957 -18.773 37.73 6 C 13 0.1606 0.8992 0.4069 -0.5985 -0.239 0.7646 0.7848 -0.3663 0.4998 -0.0575 0.004 0.0535 -30.686 2.143 28.543 -10.95 0.765 10.185 -10.236 0.715 9.521 7 H 1 -0.6348 0.7703 -0.0606 -0.3765 -0.2398 0.8949 0.6748 0.5908 0.4422 -0.058 0.005 0.053 -30.971 2.67 28.302 -11.051 0.953 10.099 -10.331 0.89 9.44 8 H 1 -0.3778 -0.2556 0.8899 0.2982 0.8764 0.3783 0.8766 -0.4082 0.2549 -0.0143 -0.0053 0.0196 -1.923 -0.71 2.633 -0.686 -0.253 0.939 -0.641 -0.237 0.878 9 C 13 -0.4739 -0.0847 0.8765 0.22 0.9524 0.211 0.8526 -0.2928 0.4327 -0.0068 -0.0064 0.0132 -3.624 -3.435 7.059 -1.293 -1.226 2.519 -1.209 -1.146 2.354 10 H 1 -0.071 -0.5186 0.852 0.3833 0.7744 0.5033 0.9209 -0.3624 -0.1438 -0.0058 -0.0046 0.0104 -3.118 -2.432 5.55 -1.113 -0.868 1.98 -1.04 -0.811 1.851 11 H 1 0.647 0.6626 0.3773 -0.3917 -0.1357 0.91 -0.6542 0.7366 -0.1717 -0.0068 -0.0052 0.012 -3.619 -2.789 6.408 -1.291 -0.995 2.287 -1.207 -0.93 2.138 12 H 1 -0.6116 -0.3001 0.732 -0.6448 0.7252 -0.2414 0.4584 0.6197 0.6371 -0.0171 -0.008 0.0251 -2.299 -1.075 3.374 -0.82 -0.384 1.204 -0.767 -0.359 1.126 13 C 13 0.8578 0.3965 -0.3271 -0.5026 0.78 -0.3727 0.1074 0.4841 0.8684 -0.006 -0.0048 0.0108 -3.205 -2.58 5.785 -1.144 -0.921 2.064 -1.069 -0.861 1.93 14 H 1 -0.6918 0.1013 0.7149 -0.2858 0.8709 -0.3999 0.6631 0.481 0.5735 -0.0069 -0.0064 0.0133 -3.663 -3.409 7.073 -1.307 -1.217 2.524 -1.222 -1.137 2.359 15 H 1 0.7876 -0.4318 0.4397 -0.5822 -0.2875 0.7605 0.202 0.8549 0.4778 -0.0069 -0.0053 0.0122 -3.657 -2.831 6.488 -1.305 -1.01 2.315 -1.22 -0.944 2.164 16 H 1 0.8156 -0.0874 0.5719 -0.342 0.7244 0.5985 0.4666 0.6838 -0.561 -0.0046 -0.003 0.0076 -0.621 -0.397 1.018 -0.222 -0.142 0.363 -0.207 -0.132 0.34 17 C 13 0.6848 0.0511 0.7269 -0.4068 0.8545 0.3232 -0.6046 -0.517 0.606 -0.0056 -0.0037 0.0093 -0.214 -0.143 0.357 -0.077 -0.051 0.127 -0.072 -0.048 0.119 18 N 14 -0.328 0.0337 0.9441 0.8096 -0.505 0.2993 0.4868 0.8625 0.1384 -0.0023 -8.0E-4 0.0031 -0.088 -0.031 0.119 -0.031 -0.011 0.042 -0.029 -0.01 0.04 19 N 14 0.2166 0.3797 0.8994 -0.6647 0.7321 -0.149 0.715 0.5656 -0.411 -0.0035 -0.0031 0.0066 -0.472 -0.417 0.89 -0.168 -0.149 0.317 -0.157 -0.139 0.297 20 C 13 0.9768 -0.1278 0.1718 -0.0599 0.6073 0.7922 0.2055 0.7841 -0.5856 -0.0087 -0.0057 0.0144 -1.162 -0.772 1.934 -0.415 -0.275 0.69 -0.388 -0.257 0.645 21 C 13 -0.6302 0.7755 0.0392 0.3309 0.2225 0.917 0.7024 0.5909 -0.3969 -0.0032 -0.0022 0.0054 -0.435 -0.289 0.725 -0.155 -0.103 0.259 -0.145 -0.097 0.242 22 C 13 0.1839 -0.1782 0.9667 0.8658 -0.4363 -0.2451 0.4654 0.882 0.074 -9.0E-4 -9.0E-4 0.0017 -0.12 -0.114 0.235 -0.043 -0.041 0.084 -0.04 -0.038 0.078 23 C 13 0.3015 -0.375 0.8766 -0.1714 0.8831 0.4367 0.938 0.2819 -0.2019 -0.0042 -0.0022 0.0064 -0.566 -0.294 0.86 -0.202 -0.105 0.307 -0.189 -0.098 0.287 24 C 13 0.5171 0.7231 0.4579 0.843 -0.3378 -0.4186 0.1481 -0.6025 0.7842 -0.0029 -0.0021 0.005 -1.537 -1.136 2.673 -0.548 -0.405 0.954 -0.513 -0.379 0.892 25 H 1 0.893 0.2584 0.3685 -0.3579 0.9042 0.2333 -0.273 -0.3402 0.8999 -0.0024 -0.0017 0.0041 -1.294 -0.908 2.202 -0.462 -0.324 0.786 -0.432 -0.303 0.734 26 H 1 0.9941 0.0624 0.0888 -0.0972 0.8757 0.473 -0.0482 -0.4789 0.8766 -0.0105 -0.0068 0.0173 -5.605 -3.647 9.252 -2.0 -1.301 3.301 -1.87 -1.217 3.086 27 H 1 -0.484 0.8671 0.1177 0.2777 0.0247 0.9603 0.8298 0.4975 -0.2528 -0.0018 -8.0E-4 0.0026 -0.242 -0.108 0.35 -0.086 -0.039 0.125 -0.081 -0.036 0.117 28 C 13 0.6133 -0.5036 0.6085 -0.6569 0.1027 0.747 0.4387 0.8578 0.2678 -9.0E-4 -9.0E-4 0.0019 -0.505 -0.489 0.994 -0.18 -0.175 0.355 -0.168 -0.163 0.332 29 H 1 0.4396 -0.349 0.8276 0.7058 -0.4357 -0.5586 0.5555 0.8297 0.0548 -6.0E-4 -6.0E-4 0.0011 -0.309 -0.297 0.606 -0.11 -0.106 0.216 -0.103 -0.099 0.202 30 H 1 0.8447 -0.2826 0.4546 -0.434 0.1353 0.8907 0.3132 0.9497 0.0083 -7.0E-4 -7.0E-4 0.0014 -0.385 -0.369 0.753 -0.137 -0.131 0.269 -0.128 -0.123 0.251 31 H 1 0.0107 0.8872 0.4613 0.622 -0.3671 0.6916 0.7829 0.2796 -0.5558 -0.0031 -0.001 0.0041 -0.41 -0.14 0.549 -0.146 -0.05 0.196 -0.137 -0.047 0.183 32 C 13 -0.3848 0.7736 -0.5034 0.481 0.6336 0.606 0.7877 -0.009 -0.6159 -0.0035 -0.0028 0.0063 -1.88 -1.501 3.381 -0.671 -0.536 1.207 -0.627 -0.501 1.128 33 H 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO02 NSF 2025-06-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-659.0076096 S2=0.754755 S2-1=0. S2A=0.750015 RMSD=5.964e-09 Dipole=-0.9781696,-1.1435346,-1.1303728 Quadrupole=2.972791,-2.2937448,-0.6790462,-4.1202625,2.2674089,-10.632105 PG=C01 [X(C12H21B1N3)] 0 0.9667734133 2.3832812355 1.768872101 0 0.2089057506 3.231478918 2.2410634258 0 1.7023613627 1.9139591959 2.6269519653 0 1.6191639831 2.8924028036 0.8509407427 0 2.4756737109 -0.4822372843 -0.6002539823 0 2.3903822676 -1.8534681282 -0.7063346491 0 1.7541134397 -2.2727614464 -1.4852826235 0 3.1504593433 -2.4640227071 -0.2181789198 0 3.5553071036 0.1042688997 0.1557746255 0 3.7844170578 -0.5278187448 1.0256777214 0 4.4817001359 0.2090722228 -0.4444866556 0 3.2596181579 1.0966497063 0.5282478074 0 1.8989661861 0.3409693065 -1.6329447065 0 2.5519547841 0.4178301189 -2.5262175364 0 0.9333038947 -0.0804426972 -1.9517035073 0 1.7254805323 1.3564602562 -1.2455160227 0 0.0639877291 1.2531365908 1.0853836059 0 0.0474696959 -0.0797151135 1.3088090889 0 -0.823546468 1.4904784879 0.086257115 0 -0.8201534643 -0.7064159137 0.4281339853 0 0.8508366053 -0.8030334292 2.2699982991 0 -1.3824137235 0.3040448663 -0.3577255169 0 -1.0918201123 2.7875677381 -0.4920606272 0 -1.1416104177 -2.0470141488 0.2322298467 0 1.5265699899 -0.0944579091 2.7584254873 0 0.2030421749 -1.273268644 3.0243197737 0 1.4301604124 -1.573974332 1.7405336282 0 -2.2920157314 0.0175560824 -1.3740455897 0 -0.6059336343 2.8798050107 -1.4755011513 0 -2.1761102851 2.9233040341 -0.6084638098 0 -0.6968776567 3.5577556713 0.1787187541 0 -2.0520193296 -2.3369829874 -0.7804366048 0 -0.6886011988 -2.8344814005 0.8348776674 0 -2.6178183306 -1.3222195289 -1.5698903371 0 -2.724994916 0.804213936 -1.993467931 0 -2.3280418763 -3.376047654 -0.9692151506 0 -3.3252555865 -1.5900340118 -2.3569503188