Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 57 58 325 (5D, 7F) def2SVP 108 108 C1[X(C11H23BN3)] C1[X(C11H23BN3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 184.94879999999995 0 2 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.1213,.2827,.9504;-1.0654,-.6845,-.7253;-2.7864,-1.367,-.873;-3.704,-.2616,-1.0567;-3.5454,.5693,-.3394;-3.593,.1442,-2.0736;-4.7408,-.6154,-.9461;-1.4097,-1.0599,-1.1368;-.8442,-2.0261,-1.2673;-1.3349,-.5451,-2.1167;-2.9616,-2.0669,.3812;-2.3318,-2.97,.3879;-2.6773,-1.445,1.2612;-4.0104,-2.3819,.4945;-.2084,-.5255,1.8075;1.4806,.0225,.3384;2.1744,.7516,-.6268;3.3738,-1.0762,-.3171;3.3168,.0786,-1.0222;4.1078,-1.8763,-.327;3.9912,.4856,-1.7697;2.2664,-1.1064,.5091;1.6975,1.9849,-1.1881;.6982,1.8521,-1.6296;1.6278,2.7755,-.4308;2.3947,2.3121,-1.9729;1.9228,-2.1796,1.4052;1.7636,-1.796,2.4213;.9966,-2.682,1.0875;2.7429,-2.9174,1.4188;-.4223,1.7811,1.16;-1.3162,2.521,.1976;-1.8586,2.0412,1.5132;.2925,2.4189,1.6931;-1.625,1.9975,-.7085;-1.1895,3.6008,.0597;-2.0964,2.7936,2.2679;-2.54,1.1864,1.515; /usr/local/CompChem/Gaussian/g16/g16 Output=67_a_TMA.log chk=67_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 22 23 23 23 27 27 27 31 31 31 32 32 32 33 33 2 15 16 31 8 4 8 11 5 6 7 38 9 10 12 13 14 17 22 19 23 19 20 22 21 27 24 25 26 28 29 30 32 33 34 33 35 36 37 38 2.2697 1.2233 1.5133 1.6077 0.6549 1.4482 1.435 1.4469 1.1091 1.1005 1.1011 2.1978 1.1271 1.1094 1.1011 1.1144 1.1009 1.3944 1.386 1.3836 1.4365 1.3542 1.0858 1.3819 1.0859 1.4398 1.1005 1.097 1.0996 1.0977 1.1006 1.1032 1.5076 1.5018 1.0963 1.5017 1.091 1.0959 1.0919 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 22 22 22 28 28 29 1 1 1 32 33 31 31 33 33 35 31 31 32 32 37 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 32 32 32 32 32 33 33 33 33 33 38 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 38 3 9 10 9 10 10 12 13 14 13 14 14 17 22 22 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 34 34 35 36 35 36 36 37 38 37 38 38 33 95.4426 95.6114 108.4578 114.3242 115.6761 121.1095 114.9099 113.7322 112.2759 113.5247 109.5612 109.7905 107.8741 108.0826 107.8351 145.2322 120.7612 107.4841 104.6861 108.6177 109.0527 105.171 109.4377 112.5614 110.0604 107.8748 108.0331 108.7489 129.5685 126.8347 103.2359 110.7551 123.6499 125.4525 130.6968 107.2285 122.0736 107.4982 121.8202 130.681 111.2788 123.2603 125.4259 110.7745 111.723 108.8948 107.8322 108.9841 108.5702 110.5071 111.1913 109.1927 107.7376 109.2779 108.8931 125.0783 121.0292 112.6551 114.2979 114.1059 117.5472 119.6934 118.1678 117.8275 113.6375 119.3557 117.4566 117.6461 118.4482 113.7003 120.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 1 1 2 2 8 8 5 5 -1 -2 182.7885 estimate D2E/DX2|estimate D2E/DX2 190.2787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 22 22 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 20 20 16 16 16 18 18 18 1 1 34 34 1 1 34 34 35 35 36 36 31 32 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 38 17 17 17 17 22 22 22 22 19 19 19 19 23 23 23 23 23 23 19 19 19 19 22 22 22 22 27 27 27 27 27 27 32 32 32 32 33 33 33 33 33 33 33 33 38 38 38 3 9 10 3 9 10 3 9 10 17 22 17 22 17 22 32 33 34 32 33 34 32 33 34 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 38 38 38 33 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 35 36 35 36 37 38 37 38 37 38 37 38 5 5 5 50.9478 -68.2156 179.3909 165.8159 46.6526 -65.741 -67.9257 172.911 60.5174 83.2359 -88.683 -178.195 9.886 -32.2862 155.7948 -13.7068 59.2327 -160.6319 -119.455 -46.5155 93.6198 95.0664 168.0059 -51.8588 -65.3667 55.2925 173.541 65.9882 -173.3526 -55.104 72.0493 -163.2388 -49.1281 -59.9996 64.7123 178.823 172.19 -67.8708 53.6127 -55.177 64.7622 -173.7543 -12.5096 -134.1153 109.5363 121.8999 -172.8012 3.0664 0.5616 176.4293 173.0103 -4.9422 -0.5983 -178.5508 -0.3307 179.931 -176.1077 4.154 -56.1337 64.1116 -175.9742 119.1213 -120.6334 -0.7192 -179.6783 0.0285 -0.0532 179.6536 0.4239 178.3228 -179.9116 -2.0127 -55.3779 64.2174 -175.605 126.9636 -113.4411 6.7365 0.4732 -144.4136 146.9295 2.0427 137.8027 -6.4853 -1.8039 -146.0919 -143.0337 0.0837 -0.1952 142.9222 -86.8866 -17.6387 126.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 325 A 536 340 1034.2108851219 38 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 35 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00101 0.00359 0.00430 0.00502 0.00627 0.00873 0.01031 0.01088 0.01250 0.01339 0.01360 0.01535 0.01654 0.01690 0.01757 0.02023 0.02136 0.02166 0.02318 0.02435 0.02650 0.02738 0.03083 0.03110 0.03216 0.03933 0.04527 0.05304 0.05873 0.06136 0.06573 0.07244 0.07365 0.07538 0.07575 0.07583 0.07708 0.07729 0.08042 0.08832 0.09707 0.09916 0.10451 0.10964 0.11613 0.11882 0.12727 0.13776 0.14033 0.14872 0.15937 0.15978 0.15985 0.16003 0.16006 0.16023 0.16029 0.16063 0.16078 0.16101 0.16485 0.16582 0.16892 0.18829 0.22919 0.23091 0.23319 0.23858 0.24943 0.25087 0.26135 0.26211 0.31014 0.31579 0.31697 0.32008 0.32397 0.32762 0.33314 0.33403 0.33569 0.33580 0.33640 0.33720 0.33823 0.33880 0.33955 0.34009 0.34107 0.34417 0.34592 0.34683 0.35263 0.35308 0.35755 0.36250 0.39064 0.39580 0.40166 0.40707 0.41133 0.43932 0.45880 0.48690 0.49908 0.52523 0.64795 -7.03914295e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5.17128 2.29803 2.85621 2.98698 2.10417 2.72689 2.73080 2.72593 2.10424 2.08067 2.08140 5.33662 2.08223 2.08116 2.08229 2.10527 2.08116 2.62341 2.62410 2.60590 2.72316 2.56147 2.05251 2.60247 2.05243 2.72152 2.07665 2.08044 2.07408 2.07936 2.07815 2.07348 2.88231 2.85512 2.07046 2.82755 2.06633 2.06822 2.06649 2.06705 1.29155 1.43042 1.91733 2.02380 2.06169 2.19614 1.96194 1.95492 1.96529 1.97605 1.92272 1.92294 1.87983 1.87987 1.87922 3.14159 1.97788 1.88222 1.88211 1.92065 1.92069 1.87703 1.92229 1.97431 1.92361 1.88514 1.87718 1.87811 2.27471 2.19318 1.81502 1.92628 2.17925 2.17759 2.27247 1.87735 2.13336 1.87802 2.13245 2.27271 1.92808 2.16722 2.18788 1.92533 1.94311 1.90240 1.89248 1.90196 1.89797 1.93066 1.93446 1.90246 1.88514 1.90613 1.90464 2.08612 2.09134 2.06650 1.97005 1.98120 2.05687 2.06376 2.06883 2.05966 1.98897 2.07245 2.04345 2.05663 2.06037 1.99256 1.96429 2.98223 3.27530 0.49270 -1.57948 2.59100 2.58650 0.51433 -1.59838 -1.49323 2.71779 0.60508 1.85081 -1.26098 3.03356 -0.07823 -0.04683 3.12456 0.18680 1.39298 -2.33524 -1.24428 -0.03809 2.51687 1.83491 3.04110 -0.68712 -1.14340 0.96267 3.03350 1.08991 -3.08720 -1.01638 1.10597 -3.06831 -1.00283 -1.12186 0.98705 3.05253 3.07733 -1.09447 1.00886 -0.97433 1.13706 -3.04280 -2.10845 2.04453 0.02208 -2.58966 -3.12417 0.00521 -0.00753 3.12186 3.12412 -0.02049 0.00594 -3.13867 0.00647 -3.13926 -3.12294 0.01453 -0.84900 1.25290 -2.93665 2.27866 -1.90262 0.19102 3.13913 0.00212 -0.00254 -3.13956 -0.00223 -3.14076 3.13929 0.00075 -1.00131 1.08925 -3.09737 2.13682 -2.05581 0.04076 0.00851 -2.49829 2.56249 0.05568 2.50784 0.00168 -0.07395 -2.58011 -2.50183 0.00620 0.01792 2.52595 -1.25698 -0.03888 2.49158 0.00007 0.00003 0.00006 -0.00013 -0.00021 0.00038 0.00029 -0.00004 0.00007 0.00001 -0.00005 -0.00008 -0.00001 -0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00000 0.00010 0.00003 -0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00000 0.00006 0.00005 -0.00014 0.00005 -0.00001 -0.00003 -0.00007 -0.00001 0.00021 -0.00002 0.00006 -0.00001 0.00007 0.00002 -0.00009 0.00009 -0.00003 -0.00008 -0.00005 -0.00002 0.00007 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00925 -0.00925 -0.00925 0.00925 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 5.17127 2.29803 2.85621 2.98697 2.10417 2.72689 2.73080 2.72593 2.10424 2.08067 2.08140 5.33662 2.08223 2.08116 2.08229 2.10527 2.08116 2.62341 2.62410 2.60590 2.72316 2.56147 2.05251 2.60247 2.05243 2.72152 2.07665 2.08044 2.07408 2.07936 2.07815 2.07348 2.88231 2.85512 2.07046 2.82755 2.06633 2.06822 2.06649 2.06705 1.29155 1.43042 1.91733 2.02380 2.06169 2.19614 1.96194 1.95492 1.96529 1.97605 1.92272 1.92294 1.87983 1.87987 1.87922 3.14159 1.97788 1.88222 1.88211 1.92065 1.92069 1.87703 1.92229 1.97431 1.92361 1.88514 1.87718 1.87811 2.27471 2.19318 1.81502 1.92628 2.17925 2.17759 2.27247 1.87735 2.13336 1.87802 2.13245 2.27271 1.92808 2.16722 2.18788 1.92533 1.94311 1.90240 1.89248 1.90196 1.89797 1.93066 1.93446 1.90246 1.88514 1.90613 1.90464 2.08612 2.09134 2.06650 1.97005 1.98120 2.05687 2.06376 2.06883 2.05966 1.98897 2.07245 2.04345 2.05663 2.06037 1.99256 1.96429 2.98223 3.27530 0.49269 -1.57948 2.59100 2.58649 0.51432 -1.59838 -1.49323 2.71779 0.60508 1.85081 -1.26098 3.03356 -0.07823 -0.04683 3.12456 0.18680 1.39298 -2.33524 -1.24428 -0.03809 2.51688 1.83492 3.04111 -0.68712 -1.14340 0.96267 3.03350 1.08991 -3.08720 -1.01638 1.10597 -3.06831 -1.00283 -1.12186 0.98705 3.05253 3.07733 -1.09447 1.00886 -0.97433 1.13706 -3.04280 -2.11770 2.03527 0.01283 -2.58041 -3.12417 0.00521 -0.00753 3.12186 3.12412 -0.02049 0.00594 -3.13867 0.00647 -3.13926 -3.12294 0.01453 -0.84900 1.25290 -2.93665 2.27866 -1.90262 0.19102 3.13913 0.00212 -0.00254 -3.13956 -0.00223 -3.14076 3.13929 0.00075 -1.00131 1.08925 -3.09737 2.13682 -2.05581 0.04076 0.00851 -2.49829 2.56249 0.05568 2.50784 0.00168 -0.07395 -2.58010 -2.50183 0.00620 0.01792 2.52595 -1.25698 -0.03888 2.49158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000058 0.000018 0.000005 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.470525e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 22 23 23 23 27 27 27 31 31 31 32 32 32 33 33 2 15 16 31 8 4 8 11 5 6 7 38 9 10 12 13 14 17 22 19 23 19 20 22 21 27 24 25 26 28 29 30 32 33 34 33 35 36 37 38 2.7365 1.2161 1.5114 1.5806 1.1135 1.443 1.4451 1.4425 1.1135 1.101 1.1014 2.824 1.1019 1.1013 1.1019 1.1141 1.1013 1.3882 1.3886 1.379 1.441 1.3555 1.0861 1.3772 1.0861 1.4402 1.0989 1.1009 1.0976 1.1003 1.0997 1.0972 1.5253 1.5109 1.0956 1.4963 1.0935 1.0945 1.0935 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 22 22 22 28 28 29 1 1 1 32 33 31 31 33 33 35 31 31 32 32 37 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 32 32 32 32 32 33 33 33 33 33 38 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 38 3 9 10 9 10 10 12 13 14 13 14 14 17 22 22 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 34 34 35 36 35 36 36 37 38 37 38 38 33 74.0003 81.957 109.8552 115.9554 118.1262 125.8297 112.4106 112.0086 112.6026 113.2193 110.1635 110.1761 107.7061 107.7088 107.6715 179.9998 113.324 107.8431 107.8371 110.0452 110.0476 107.5461 110.1389 113.1196 110.215 108.0103 107.5546 107.6077 130.3311 125.6597 103.993 110.3677 124.8615 124.7668 130.2029 107.5643 122.2327 107.6026 122.1802 130.2167 110.4707 124.1727 125.3563 110.3131 111.3319 108.9997 108.4311 108.9743 108.7455 110.6186 110.8363 109.0027 108.0108 109.2131 109.1278 119.5257 119.8247 118.4019 112.8754 113.5141 117.8502 118.2445 118.5353 118.0097 113.9596 118.7426 117.0809 117.8364 118.0506 114.1652 112.5453 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A72 1 2 8 5 -1 170.8693 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 22 22 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 20 20 16 16 16 18 18 18 1 1 34 34 1 1 34 34 35 35 36 36 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 38 17 17 17 17 22 22 22 22 19 19 19 19 23 23 23 23 23 23 19 19 19 19 22 22 22 22 27 27 27 27 27 27 32 32 32 32 33 33 33 33 33 33 33 33 38 38 3 9 10 3 9 10 3 9 10 17 22 17 22 17 22 32 33 34 32 33 34 32 33 34 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 38 38 38 33 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 35 36 35 36 37 38 37 38 37 38 37 38 5 5 28.2294 -90.4973 148.4536 148.1954 29.4688 -91.5803 -85.5555 155.7178 34.6687 106.0438 -72.249 173.8103 -4.4825 -2.6831 179.0242 10.7026 79.8121 -133.7992 -71.292 -2.1825 144.2062 105.1328 174.2423 -39.369 -65.5119 55.1571 173.8066 62.4473 -176.8837 -58.2342 63.3673 -175.8014 -57.458 -64.2777 56.5536 174.897 176.3178 -62.7083 57.8035 -55.8252 65.1487 -174.3395 -120.805 117.1427 1.2652 -148.3765 -179.002 0.2988 -0.4315 178.8693 178.999 -1.1739 0.3402 -179.8327 0.3705 -179.8661 -178.931 0.8324 -48.6444 71.7858 -168.2574 130.5576 -109.0122 10.9446 179.8591 0.1214 -0.1457 -179.8834 -0.1278 -179.9525 179.8679 0.0432 -57.3706 62.4093 -177.4661 122.4308 -117.7892 2.3354 0.4878 -143.1417 146.8196 3.1901 143.6886 0.0964 -4.2369 -147.8291 -143.3445 0.3551 1.0267 144.7262 -72.0198 -2.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D2 -0.0318675240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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5.316488 5.340683 6.672297 1.510864 1.496277 0.000000 2.312213 4.491728 6.177070 5.834691 4.897514 5.979582 6.685612 5.542455 6.220690 5.736156 6.485479 7.062006 5.713161 7.260231 3.303283 3.086087 3.290627 5.208365 4.649817 6.277498 5.310794 4.440530 2.780553 2.471838 2.365289 3.794753 5.257591 5.109720 5.386858 6.272646 1.095639 2.196829 2.191810 0.000000 2.844548 2.730641 3.727707 3.049152 2.310400 2.940421 3.952237 3.371662 4.378675 3.311705 4.521989 5.307609 4.171457 5.179261 3.163091 3.862347 4.449127 5.879140 5.642903 6.835586 6.416976 4.920501 4.326431 3.433213 4.685887 5.185371 5.350074 5.528036 4.846296 6.373236 2.253953 1.093454 2.235536 3.106242 0.000000 3.592737 4.339530 5.556994 4.813539 4.029132 4.558884 5.628836 5.075154 6.010284 4.872847 6.323709 7.087333 5.867665 6.970324 4.282090 4.526009 4.722294 6.618313 6.048571 7.670088 6.643764 5.828278 4.051317 3.098363 4.122033 4.830586 6.529857 6.601085 6.259059 7.571312 2.259247 1.094455 2.230423 2.470121 1.834514 0.000000 3.589866 5.297222 6.246623 5.413593 4.339126 5.601718 5.943918 6.150348 7.066341 6.349579 6.517071 7.379466 5.751604 6.965617 3.885630 4.945544 5.553626 7.211654 6.903718 8.228938 7.672718 6.153816 5.181564 4.618858 4.827129 6.178870 6.517996 6.168319 6.360602 7.609690 2.251117 2.227722 1.093538 2.475342 3.121763 2.520942 0.000000 2.823066 4.082100 4.697513 3.937532 2.824019 4.399268 4.399510 4.842287 5.741586 5.252851 4.786308 5.687470 3.999399 5.172509 2.581444 4.330724 5.310254 6.524783 6.537770 7.441950 7.464874 5.285704 5.389558 4.844149 5.304549 6.451665 5.318256 4.982564 4.962770 6.401839 2.232466 2.230385 1.093835 3.097907 2.533007 3.124477 1.836201 0.000000 C11H23BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.4195,.8049,.9246;-1.1481,-.5491,-.8637;-3.2172,-1.1027,-.7432;-3.77,.2233,-.6078;-3.1666,.8851,.0538;-3.8387,.7083,-1.5939;-4.7877,.1698,-.19;-1.9399,-1.1008,-1.4191;-1.5898,-2.1349,-1.568;-2.0396,-.6376,-2.4133;-3.1762,-1.8026,.5175;-2.8115,-2.8316,.3685;-2.5191,-1.3098,1.2702;-4.1871,-1.8677,.9496;-.4551,.273,1.5811;1.481,-.1156,.3675;2.5317,.1465,-.5012;2.652,-2.0136,-.0668;3.2419,-1.0074,-.7573;2.9084,-3.0673,-.0069;4.1074,-1.0203,-1.4133;1.5824,-1.478,.6157;2.8292,1.4375,-1.0682;1.9193,1.8885,-1.4882;3.2396,2.1227,-.3105;3.5688,1.3139,-1.8696;.6883,-2.2129,1.4728;.6813,-1.7825,2.4855;-.3397,-2.1829,1.0835;1.0222,-3.2567,1.5264;.3128,2.36,.6622;-.754,2.8901,-.2904;-.8793,3.1296,1.1813;1.2363,2.9489,.6377;-1.4245,2.1656,-.7607;-.5005,3.7413,-.9299;-.7283,4.1489,1.5474;-1.6361,2.5635,1.7319; 0.6165291 0.3935788 0.2867362 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= 340 340 340 340 340 MxSgAt= 38 MxSgA2= 38. 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= 340 340 340 340 340 MxSgAt= 38 MxSgA2= 38. 1 0.7573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H N C H H H C H H C H H H H C N C C H H N C H H H C H H H C C C H H H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 13 13 13 1 1 1 1 1 0.08434 0.00675 0.00018 0.00014 0.00012 -0.00000 0.00010 0.04753 -0.00015 -0.00004 0.00022 0.00000 0.00022 0.00017 -0.00588 -0.01241 0.05951 -0.00458 -0.00406 -0.00044 -0.00050 0.06265 -0.00809 0.00307 0.00307 0.00011 -0.00860 0.00233 0.00324 0.00010 -0.02649 0.02312 0.00099 0.00734 -0.00029 -0.00014 -0.00006 -0.00014 120.97113 30.15435 0.05730 0.15511 0.51556 -0.01722 0.44657 53.43136 -0.66488 -0.18862 0.24749 0.01522 0.99041 0.75852 -26.26204 -13.95619 19.22743 -5.14804 -4.56663 -1.97535 -2.22745 20.24232 -9.09499 13.73994 13.70663 0.47162 -9.66919 10.39440 14.49166 0.46701 -29.78208 25.99585 1.11701 32.81583 -1.30157 -0.64109 -0.27153 -0.63379 43.16551 10.75982 0.02045 0.05535 0.18397 -0.00614 0.15935 19.06564 -0.23724 -0.06730 0.08831 0.00543 0.35340 0.27066 -9.37095 -4.97992 6.86083 -1.83695 -1.62949 -0.70486 -0.79481 7.22296 -3.24532 4.90275 4.89086 0.16828 -3.45021 3.70898 5.17099 0.16664 -10.62699 9.27597 0.39858 11.70950 -0.46443 -0.22876 -0.09689 -0.22615 40.35163 10.05841 0.01911 0.05174 0.17197 -0.00574 0.14896 17.82278 -0.22178 -0.06292 0.08255 0.00508 0.33037 0.25302 -8.76007 -4.65529 6.41358 -1.71720 -1.52326 -0.65891 -0.74300 6.75211 -3.03376 4.58315 4.57204 0.15731 -3.22529 3.46720 4.83390 0.15578 -9.93423 8.67128 0.37260 10.94618 -0.43416 -0.21385 -0.09057 -0.21141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.008689 0.000858 0.003764 0.002191 0.003220 0.001313 0.001435 0.001259 -0.002203 -0.001298 0.001729 0.000590 0.002961 0.001264 -0.007762 -0.050799 -0.033496 -0.004558 0.000059 0.002007 0.001366 -0.069266 -0.003045 -0.002448 -0.002704 -0.002881 -0.003346 -0.003083 -0.002648 -0.002521 0.002361 0.013245 0.001454 -0.002289 0.000893 -0.001142 0.000463 0.003983 -0.094112 -0.004944 -0.000768 -0.001118 -0.001631 -0.001148 -0.000764 -0.004339 0.003264 -0.003727 -0.000713 0.001154 -0.000859 -0.000308 -0.005489 -0.028680 -0.064386 -0.007531 -0.007540 0.000597 -0.002795 -0.059095 0.005122 0.000993 0.006271 0.001917 0.005419 0.001185 0.006462 0.004488 -0.001798 0.000755 0.001064 0.006301 0.000246 0.003933 0.000421 -0.001898 0.102801 0.004086 -0.002996 -0.001073 -0.001589 -0.000165 -0.000671 0.003080 -0.001061 0.005025 -0.001016 -0.001744 -0.002103 -0.000956 0.013250 0.079480 0.097882 0.012089 0.007481 -0.002604 0.001429 0.128361 -0.002076 0.001455 -0.003567 0.000964 -0.002073 0.001898 -0.003814 -0.001967 -0.000563 -0.014001 -0.002518 -0.004012 -0.001139 -0.002791 -0.000884 -0.002085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.065791 0.012534 0.005299 0.000309 -0.000633 -0.000101 0.000272 0.015234 0.001869 0.001078 0.002577 0.002314 0.003196 0.001232 0.014845 0.032327 0.172902 0.002314 0.007831 -0.004799 0.001781 0.150601 -0.000544 -0.001363 0.000524 0.001548 -0.001371 -0.002045 0.000585 -0.002744 -0.000520 -0.018796 -0.003844 -0.002112 -0.003576 -0.002278 -0.001964 -0.002692 0.159864 0.017527 0.004232 0.001385 0.001082 0.001539 0.000573 0.020235 0.002188 0.004218 0.000673 0.000007 -0.001593 -0.000082 -0.002661 0.055924 0.239229 0.007216 0.010489 -0.000667 -0.004408 0.229292 -0.001711 0.000377 -0.000821 -0.001211 -0.000799 0.000448 -0.000708 0.001372 0.004235 -0.000022 -0.002626 -0.000132 0.004303 0.000132 -0.001449 -0.002637 0.094197 0.014749 0.002451 0.000349 0.000024 -0.000056 0.000076 0.016458 0.005254 0.000692 0.000299 0.000018 -0.000639 -0.000044 -0.014745 0.088474 0.221515 0.013608 0.013996 0.000626 -0.001592 0.237042 -0.005978 -0.006484 -0.002474 -0.004894 -0.005260 -0.006130 -0.003167 -0.003389 0.005461 -0.000121 0.001905 0.004481 -0.001627 -0.000828 0.001346 0.001333 -0.1089 0.946 -0.3053 0.8285 -0.0833 -0.5538 0.5494 0.3132 0.7747 -0.1321 -0.1222 0.2543 -22.614 -20.918 43.532 -8.069 -7.464 15.533 -7.543 -6.977 14.521 1 B 11 0.1905 0.703 -0.6852 0.7871 -0.5265 -0.3213 0.5866 0.4781 0.6537 -0.0159 -0.0147 0.0306 -8.495 -7.833 16.328 -3.031 -2.795 5.826 -2.834 -2.613 5.446 2 H 1 -0.4698 0.0782 0.8793 -0.4149 0.8597 -0.2981 0.7792 0.5049 0.3714 -0.005 -0.0042 0.0092 -0.194 -0.161 0.355 -0.069 -0.057 0.127 -0.065 -0.054 0.119 3 N 14 -0.2826 -0.3914 0.8757 -0.2289 0.9141 0.3347 0.9315 0.1058 0.3479 -0.0017 -0.0011 0.0027 -0.225 -0.143 0.368 -0.08 -0.051 0.131 -0.075 -0.048 0.123 4 C 13 -0.2357 -0.5654 0.7904 -0.0224 0.8163 0.5772 0.9716 -0.1183 0.2051 -0.0019 -0.0016 0.0035 -1.029 -0.852 1.881 -0.367 -0.304 0.671 -0.343 -0.284 0.628 5 H 1 0.184 0.9552 -0.232 -0.5005 0.2942 0.8142 0.846 -0.0337 0.5322 -0.0012 -0.0011 0.0023 -0.616 -0.603 1.219 -0.22 -0.215 0.435 -0.205 -0.201 0.407 6 H 1 -0.2036 -0.2858 0.9364 -0.1806 0.951 0.251 0.9622 0.118 0.2452 -8.0E-4 -8.0E-4 0.0016 -0.437 -0.424 0.861 -0.156 -0.151 0.307 -0.146 -0.142 0.287 7 H 1 -0.6041 -0.2392 0.7602 -0.5262 0.8361 -0.1551 0.5985 0.4937 0.6309 -0.0182 -0.017 0.0352 -2.439 -2.279 4.718 -0.87 -0.813 1.683 -0.814 -0.76 1.574 8 C 13 -0.3582 -0.4467 0.8199 0.8926 -0.4215 0.1603 0.2739 0.7892 0.5497 -0.0049 -0.0027 0.0076 -2.604 -1.436 4.04 -0.929 -0.513 1.442 -0.868 -0.479 1.348 9 H 1 -0.5588 0.8066 0.1927 0.6962 0.5826 -0.4194 0.4506 0.1002 0.8871 -0.0043 -0.0029 0.0072 -2.299 -1.567 3.866 -0.82 -0.559 1.38 -0.767 -0.523 1.29 10 H 1 -0.542 0.836 0.086 -0.0886 -0.1586 0.9833 0.8357 0.5253 0.1601 -0.0024 -0.0011 0.0035 -0.316 -0.151 0.467 -0.113 -0.054 0.167 -0.105 -0.05 0.156 11 C 13 0.0164 -0.0194 0.9997 0.7485 -0.6627 -0.0251 0.663 0.7486 0.0037 -0.0017 -0.0015 0.0032 -0.931 -0.778 1.709 -0.332 -0.278 0.61 -0.31 -0.26 0.57 12 H 1 -0.5143 0.656 -0.5524 -0.1127 0.5868 0.8019 0.8502 0.4747 -0.2278 -0.0028 -0.0023 0.0052 -1.508 -1.252 2.76 -0.538 -0.447 0.985 -0.503 -0.418 0.921 13 H 1 -0.4813 0.876 -0.0306 0.0134 0.0423 0.999 0.8765 0.4804 -0.0321 -0.001 -0.001 0.0019 -0.525 -0.512 1.036 -0.187 -0.183 0.37 -0.175 -0.171 0.346 14 H 1 -0.6417 0.7268 0.2447 0.7002 0.4251 0.5735 -0.3128 -0.5394 0.7818 -0.0236 -9.0E-4 0.0245 -12.571 -0.495 13.066 -4.486 -0.177 4.662 -4.193 -0.165 4.358 15 H 1 -0.1119 0.8832 -0.4554 0.9453 -0.0467 -0.3228 0.3064 0.4666 0.8297 -0.0784 -0.0715 0.1499 -10.519 -9.594 20.113 -3.753 -3.423 7.177 -3.509 -3.2 6.709 16 C 13 -0.5716 0.8097 -0.1329 -0.6256 -0.3252 0.7091 0.5309 0.4885 0.6925 -0.2228 -0.2148 0.4376 -8.593 -8.283 16.876 -3.066 -2.956 6.022 -2.866 -2.763 5.629 17 N 14 0.1436 0.866 -0.479 0.9495 -0.257 -0.18 0.2789 0.429 0.8592 -0.0147 -0.0066 0.0212 -1.969 -0.879 2.848 -0.703 -0.314 1.016 -0.657 -0.293 0.95 18 C 13 -0.1223 0.8762 -0.4661 0.8625 -0.1386 -0.4868 0.4911 0.4615 0.7388 -0.0161 -0.0071 0.0232 -2.157 -0.955 3.113 -0.77 -0.341 1.111 -0.72 -0.319 1.038 19 C 13 0.6499 0.7587 -0.0441 0.1066 -0.0336 0.9937 0.7525 -0.6506 -0.1028 -0.0035 -0.0027 0.0062 -1.894 -1.439 3.333 -0.676 -0.513 1.189 -0.632 -0.48 1.112 20 H 1 -0.3784 0.9248 -0.0401 0.6228 0.2864 0.7281 0.6848 0.2505 -0.6843 -0.0035 -0.003 0.0064 -1.843 -1.583 3.427 -0.658 -0.565 1.223 -0.615 -0.528 1.143 21 H 1 -0.512 -0.5192 0.6843 0.7152 -0.6989 0.0049 0.4757 0.4919 0.7292 -0.223 -0.2149 0.4379 -8.602 -8.287 16.888 -3.069 -2.957 6.026 -2.869 -2.764 5.633 22 N 14 0.4669 0.425 0.7755 0.8837 -0.2565 -0.3915 0.0325 0.8681 -0.4953 -0.0064 -0.0021 0.0085 -0.857 -0.286 1.142 -0.306 -0.102 0.408 -0.286 -0.095 0.381 23 C 13 0.2418 0.7136 0.6575 0.9631 -0.0943 -0.252 0.1178 -0.6942 0.7101 -0.0054 -0.0024 0.0079 -2.905 -1.288 4.192 -1.036 -0.459 1.496 -0.969 -0.43 1.398 24 H 1 0.3742 0.1915 0.9074 0.9245 -0.1539 -0.3487 0.0729 0.9693 -0.2347 -0.0044 -0.0025 0.0069 -2.362 -1.324 3.686 -0.843 -0.472 1.315 -0.788 -0.442 1.23 25 H 1 -0.4525 0.6625 0.597 0.8692 0.178 0.4613 0.1994 0.7276 -0.6564 -0.0036 -0.0032 0.0068 -1.894 -1.711 3.605 -0.676 -0.611 1.286 -0.632 -0.571 1.203 26 H 1 0.5194 0.42 0.7442 0.8513 -0.1782 -0.4935 -0.0746 0.8899 -0.4501 -0.0056 -0.0026 0.0082 -0.751 -0.348 1.1 -0.268 -0.124 0.392 -0.251 -0.116 0.367 27 C 13 0.5095 0.6705 0.5393 0.8461 -0.2765 -0.4556 0.1563 -0.6885 0.7082 -0.0053 -0.0027 0.008 -2.828 -1.417 4.245 -1.009 -0.506 1.515 -0.943 -0.473 1.416 28 H 1 0.2365 0.2508 0.9387 0.9687 -0.1355 -0.2079 0.0751 0.9585 -0.275 -0.0048 -0.0026 0.0074 -2.582 -1.375 3.957 -0.921 -0.491 1.412 -0.861 -0.459 1.32 29 H 1 0.7562 -0.0175 -0.6541 0.5772 0.4888 0.6542 -0.3082 0.8722 -0.3797 -0.0036 -0.0033 0.0069 -1.944 -1.755 3.699 -0.694 -0.626 1.32 -0.649 -0.585 1.234 30 H 1 -0.3201 -0.6547 0.6848 0.7135 -0.6421 -0.2804 0.6232 0.3989 0.6727 -0.0078 0.0012 0.0066 -1.042 0.156 0.886 -0.372 0.056 0.316 -0.348 0.052 0.295 31 C 13 0.0525 0.075 0.9958 0.5827 0.8075 -0.0915 0.811 -0.5851 0.0013 -0.014 -0.0128 0.0268 -1.88 -1.717 3.597 -0.671 -0.613 1.284 -0.627 -0.573 1.2 32 C 13 0.4472 0.003 0.8944 0.5667 0.7727 -0.286 0.6919 -0.6348 -0.3438 -0.0038 -0.0025 0.0063 -0.513 -0.33 0.843 -0.183 -0.118 0.301 -0.171 -0.11 0.281 33 C 13 -0.1879 -0.3696 0.91 0.9642 0.1071 0.2426 -0.1872 0.923 0.3363 -0.0058 -0.0026 0.0084 -3.097 -1.364 4.461 -1.105 -0.487 1.592 -1.033 -0.455 1.488 34 H 1 -0.6812 -0.2623 0.6835 0.2242 0.814 0.5358 0.697 -0.5182 0.4957 -0.0048 -0.0018 0.0066 -2.562 -0.966 3.528 -0.914 -0.345 1.259 -0.855 -0.322 1.177 35 H 1 0.1383 0.1641 0.9767 0.9253 0.3302 -0.1865 -0.3531 0.9295 -0.1062 -0.0029 -0.002 0.0049 -1.553 -1.057 2.611 -0.554 -0.377 0.932 -0.518 -0.353 0.871 36 H 1 0.4266 -0.1605 0.8901 0.6315 0.7574 -0.1661 0.6475 -0.6329 -0.4245 -0.0018 -0.0015 0.0033 -0.972 -0.807 1.778 -0.347 -0.288 0.635 -0.324 -0.269 0.593 37 H 1 1.56256347e+00 -1.46754260e-01 -5.09815875e-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 38 5 1 7 6 1 1 1 6 1 1 6 1 1 1 1 6 7 6 6 1 1 7 6 1 1 1 6 1 1 1 6 6 6 1 1 1 1 1 0.016601411 0.016164695 0.029094919 0.643265589 0.718470475 0.806985183 -0.006775745 -0.000458065 0.005489967 0.005545043 -0.003607458 0.002190973 -0.001725241 0.001789364 0.000362331 -0.000202965 0.000583737 -0.000602597 -0.000114288 0.000182794 0.000119568 -0.634606580 -0.730974402 -0.825812751 -0.007400283 0.013902460 0.001898700 -0.002477691 -0.006021926 0.002066086 0.001133610 0.006466410 -0.001173058 0.000205135 -0.000509662 0.000826072 -0.001696236 -0.002966188 0.000729128 -0.000140995 -0.000003690 0.000687772 -0.004518543 -0.002187833 -0.007671886 0.006678295 -0.003296530 -0.016119181 -0.001207829 -0.003979897 0.006107088 -0.004116980 0.000033273 0.002807953 -0.004320603 0.004055020 0.001141084 0.000290239 0.000160323 -0.000040681 0.000443774 -0.000204592 0.000021147 -0.001617038 -0.002479153 0.000661592 0.001559184 0.003408141 -0.005302842 0.000400280 -0.000273406 0.000138168 -0.000169279 0.000115068 0.001186106 -0.000968723 -0.000432587 0.000550061 0.003502628 -0.004589693 -0.000176222 0.000199533 0.000431965 0.001126474 -0.000300466 0.000178963 -0.000581138 -0.002571887 0.002666588 0.000006586 -0.000021464 -0.010085340 -0.004935514 -0.002462596 0.003001385 -0.000483827 -0.001805374 0.000632805 -0.000505107 0.000819985 0.001433138 0.000339248 -0.001728371 -0.000808477 -0.002200611 0.000516368 -0.001093428 0.000365447 0.000253897 0.000916179 0.000790460 -0.000465793 -0.000620456 -0.000086698 0.825812751 0.167617008 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7573 0.7573 0.7570 0.7569 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7570 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7569 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 0.7568 open 1 0 1 -621.416255795373 -621.416338255238 -0.000082459865 -621.416320008552 0.000018246686 -621.416320792603 -0.000000784051 -621.416320889851 -0.000000097249 -621.416320939462 -0.000000049611 -621.416320941955 -0.000000002493 -621.416320942965 -0.000000001010 -621.416320943150 -0.000000000185 -621.416320943233 -0.000000000083 -621.416320943254 -0.000000000020 -621.416320943259 -0.000000000005 -621.416320943 12 0.7568 6.139844008809e+02 -3.465108987386e+03 1.215812591563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572623978 LenY= 1572507937 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. 0.7568 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H N C H H H C H H C H H H H C N C C H H N C H H H C H H H C C C H H H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 13 13 13 1 1 1 1 1 0.04130 -0.00022 0.00157 -0.00015 0.00015 0.00001 0.00005 0.00990 -0.00004 -0.00000 -0.00000 -0.00000 0.00022 0.00011 -0.00597 -0.01890 0.06334 -0.00540 -0.00429 -0.00046 -0.00054 0.06232 -0.00914 0.00251 0.00387 0.00027 -0.00882 0.00276 0.00328 0.00008 -0.02307 0.04029 0.00273 0.00272 -0.00050 0.00021 0.00024 -0.00015 59.24158 -0.97226 0.50702 -0.17372 0.67130 0.06628 0.22636 11.13480 -0.18926 -0.00523 -0.00560 -0.01068 0.99984 0.51253 -26.67571 -21.24635 20.46546 -6.06885 -4.82224 -2.04639 -2.42895 20.13474 -10.27783 11.21930 17.28162 1.21520 -9.91501 12.34075 14.68030 0.36752 -25.93035 45.29361 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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)|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)|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) 0 2-A -621.4163209 0.756801 0. 0.750036 7.959E-9 9.749E-5 2.4303688,2.4693662,-4.899735,-0.913215,-4.2747187,-5.4513285 C01 [X(C11H23B1N3)] 1.4732491 -0.288543 -0.5145022 -0.000047530 0.000147582 0.000131496 -0.000054979 -0.000158657 -0.000260208 -0.000101421 -0.000273184 -0.000179232 -0.000387835 0.000202802 0.000036576 0.000054345 -0.000010462 0.000193309 0.000002996 -0.000008130 -0.000012896 0.000060554 0.000053524 0.000046636 0.000423924 0.000121780 0.000242579 -0.000003676 0.000007758 -0.000006406 -0.000024669 0.000003014 0.000010894 0.000100134 -0.000037613 -0.000068758 -0.000015997 0.000058414 0.000020215 -0.000019375 0.000007213 0.000015579 -0.000041966 0.000005319 0.000003531 -0.000046608 -0.000020923 -0.000019231 0.000041862 0.000098545 -0.000004486 -0.000066549 -0.000071075 0.000010851 0.000047512 -0.000072625 -0.000015502 0.000081735 0.000044480 0.000006015 0.000006767 0.000001115 -0.000024532 0.000012359 0.000004019 -0.000024104 -0.000099078 0.000009779 0.000035678 -0.000083761 -0.000013234 -0.000002672 0.000063707 -0.000005894 0.000011958 0.000015469 0.000024427 0.000004942 0.000018552 0.000012134 0.000000129 -0.000011409 0.000030668 0.000006608 0.000003167 0.000028505 -0.000005137 0.000004302 -0.000010127 -0.000003528 0.000047067 -0.000041321 -0.000000823 -0.000103522 -0.000067576 0.000032004 -0.000021261 0.000231509 -0.000069057 0.000188660 -0.000166340 -0.000156534 0.000057491 0.000019104 -0.000016329 -0.000011589 0.000005592 0.000049797 0.000002950 -0.000086210 -0.000005121 0.000102482 0.000017276 -0.000036748 -0.000194809 -0.000091185 0.000052504 184.94879999999995 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.188,.7722,1.0338;-.9858,-.7049,-.9483;-2.8271,-1.8057,-.9433;-3.7144,-.7073,-.6457;-3.3008,-.001,.1093;-3.9271,-.1327,-1.5606;-4.6731,-1.0873,-.2591;-1.6087,-1.3709,-1.5873;-.9956,-2.2436,-1.8639;-1.8456,-.8244,-2.5137;-2.5787,-2.629,.2149;-1.9528,-3.4929,-.061;-2.0664,-2.0816,1.0389;-3.5276,-3.0202,.6142;-.5002,-.0573,1.5968;1.449,.2533,.3818;2.3761,.9008,-.4235;3.0807,-1.1851,-.2749;3.3665,.0248,-.815;3.6124,-2.1293,-.3491;4.1928,.3321,-1.4494;1.9176,-1.0521,.4505;2.3057,2.2874,-.8095;1.3013,2.5284,-1.1847;2.5286,2.9514,.0398;3.0382,2.4744,-1.6052;1.2685,-2.107,1.1853;1.1623,-1.8321,2.2455;.2642,-2.3035,.7827;1.872,-3.0201,1.1077;-.3378,2.2617,.9763;-1.5232,2.6064,.0805;-1.6844,2.6066,1.5681;.3926,3.0753,1.0481;-1.9813,1.7969,-.4944;-1.5187,3.5712,-.4361;-1.8076,3.5713,2.0682;-2.2518,1.7902,2.0241; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 108 C1[X(C11H23BN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.188,.7722,1.0338;-.9858,-.7049,-.9483;-2.8271,-1.8057,-.9433;-3.7144,-.7073,-.6457;-3.3008,-.001,.1093;-3.9271,-.1327,-1.5606;-4.6731,-1.0873,-.2591;-1.6087,-1.3709,-1.5873;-.9956,-2.2436,-1.8639;-1.8456,-.8244,-2.5137;-2.5787,-2.629,.2149;-1.9528,-3.4929,-.061;-2.0664,-2.0816,1.0389;-3.5276,-3.0202,.6142;-.5002,-.0573,1.5968;1.449,.2533,.3818;2.3761,.9008,-.4235;3.0807,-1.1851,-.2749;3.3665,.0248,-.815;3.6124,-2.1293,-.3491;4.1928,.3321,-1.4494;1.9176,-1.0521,.4505;2.3057,2.2874,-.8095;1.3013,2.5284,-1.1847;2.5286,2.9514,.0398;3.0382,2.4744,-1.6052;1.2685,-2.107,1.1853;1.1623,-1.8321,2.2455;.2642,-2.3035,.7827;1.872,-3.0201,1.1077;-.3378,2.2617,.9763;-1.5232,2.6064,.0805;-1.6844,2.6066,1.5681;.3926,3.0753,1.0481;-1.9813,1.7969,-.4944;-1.5187,3.5712,-.4361;-1.8076,3.5713,2.0682;-2.2518,1.7902,2.0241; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 0 0 0 1 1 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_a_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 3 3 4 4 4 5 8 8 11 11 11 16 16 17 17 18 18 18 19 22 23 23 23 27 27 27 31 31 31 32 32 32 33 33 2 15 16 31 8 4 8 11 5 6 7 38 9 10 12 13 14 17 22 19 23 19 20 22 21 27 24 25 26 28 29 30 32 33 34 33 35 36 37 38 2.7365 1.2161 1.5114 1.5806 1.1135 1.443 1.4451 1.4425 1.1135 1.101 1.1014 2.824 1.1019 1.1013 1.1019 1.1141 1.1013 1.3882 1.3886 1.379 1.441 1.3555 1.0861 1.3772 1.0861 1.4402 1.0989 1.1009 1.0976 1.1003 1.0997 1.0972 1.5253 1.5109 1.0956 1.4963 1.0935 1.0945 1.0935 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 2 2 15 15 16 4 4 8 3 3 3 5 5 6 4 2 2 2 3 3 9 3 3 3 12 12 13 1 1 17 16 16 19 19 19 20 17 17 18 16 16 18 17 17 17 24 24 25 22 22 22 28 28 29 1 1 1 32 33 31 31 33 33 35 31 31 32 32 37 5 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 5 8 8 8 8 8 8 11 11 11 11 11 11 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 32 32 32 32 32 33 33 33 33 33 38 15 16 31 16 31 31 8 11 11 5 6 7 6 7 7 38 3 9 10 9 10 10 12 13 14 13 14 14 17 22 22 19 23 23 20 22 22 18 21 21 18 27 27 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 34 34 35 36 35 36 36 37 38 37 38 38 33 74.0003 81.957 109.8552 115.9554 118.1262 125.8297 112.4106 112.0086 112.6026 113.2193 110.1635 110.1761 107.7061 107.7088 107.6715 179.9998 113.324 107.8431 107.8371 110.0452 110.0476 107.5461 110.1389 113.1196 110.215 108.0103 107.5546 107.6077 130.3311 125.6597 103.993 110.3677 124.8615 124.7668 130.2029 107.5643 122.2327 107.6026 122.1802 130.2167 110.4707 124.1727 125.3563 110.3131 111.3319 108.9997 108.4311 108.9743 108.7455 110.6186 110.8363 109.0027 108.0108 109.2131 109.1278 119.5257 119.8247 118.4019 112.8754 113.5141 117.8502 118.2445 118.5353 118.0097 113.9596 118.7426 117.0809 117.8364 118.0506 114.1652 112.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 1 1 2 2 8 8 5 5 -1 -2 170.8693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.6609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 16 16 16 31 31 31 2 2 15 15 31 31 2 2 2 15 15 15 16 16 16 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 6 7 4 1 1 22 22 1 1 17 17 16 16 23 23 16 16 16 19 19 19 20 20 22 22 19 19 20 20 16 16 16 18 18 18 1 1 34 34 1 1 34 34 35 35 36 36 31 32 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 38 17 17 17 17 22 22 22 22 19 19 19 19 23 23 23 23 23 23 19 19 19 19 22 22 22 22 27 27 27 27 27 27 32 32 32 32 33 33 33 33 33 33 33 33 38 38 38 3 9 10 3 9 10 3 9 10 17 22 17 22 17 22 32 33 34 32 33 34 32 33 34 5 6 7 5 6 7 2 9 10 2 9 10 12 13 14 12 13 14 38 38 38 33 19 23 19 23 18 27 18 27 18 21 18 21 24 25 26 24 25 26 17 21 17 21 16 27 16 27 28 29 30 28 29 30 35 36 35 36 37 38 37 38 37 38 37 38 5 5 5 28.2294 -90.4973 148.4536 148.1954 29.4688 -91.5803 -85.5555 155.7178 34.6687 106.0438 -72.249 173.8103 -4.4825 -2.6831 179.0242 10.7026 79.8121 -133.7992 -71.292 -2.1825 144.2062 105.1328 174.2423 -39.369 -65.5119 55.1571 173.8066 62.4473 -176.8837 -58.2342 63.3673 -175.8014 -57.458 -64.2777 56.5536 174.897 176.3178 -62.7083 57.8035 -55.8252 65.1487 -174.3395 -120.805 117.1427 1.2652 -148.3765 -179.002 0.2988 -0.4315 178.8693 178.999 -1.1739 0.3402 -179.8327 0.3705 -179.8661 -178.931 0.8324 -48.6444 71.7858 -168.2574 130.5576 -109.0122 10.9446 179.8591 0.1214 -0.1457 -179.8834 -0.1278 -179.9525 179.8679 0.0432 -57.3706 62.4093 -177.4661 122.4308 -117.7892 2.3354 0.4878 -143.1417 146.8196 3.1901 143.6886 0.0964 -4.2369 -147.8291 -143.3445 0.3551 1.0267 144.7262 -72.0198 -2.2276 142.757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00149 -0.00003 0.00030 0.00071 0.00156 0.00199 0.00275 0.00308 0.00395 0.00487 0.00540 0.00574 0.00668 0.00913 0.01113 0.01156 0.01329 0.01476 0.01527 0.01605 0.01686 0.01876 0.02317 0.02427 0.02769 0.03129 0.03303 0.03840 0.04445 0.04499 0.04627 0.05085 0.05168 0.05497 0.05888 0.05925 0.05961 0.06016 0.06038 0.06119 0.06249 0.06710 0.07164 0.07175 0.07563 0.08216 0.09063 0.10111 0.10258 0.10663 0.11252 0.12986 0.13067 0.13247 0.13362 0.14477 0.15297 0.15581 0.16183 0.17531 0.17595 0.17739 0.17900 0.18528 0.18939 0.20741 0.21188 0.21741 0.22680 0.23065 0.24520 0.25043 0.25579 0.27475 0.29151 0.29746 0.30326 0.30774 0.31101 0.33602 0.33768 0.33818 0.33907 0.33993 0.34083 0.34126 0.34195 0.34372 0.34628 0.34983 0.35112 0.35187 0.35261 0.35544 0.35779 0.36017 0.37517 0.37584 0.38123 0.38143 0.38565 0.39647 0.40529 0.42369 0.42765 0.46081 0.47374 0.56457 Angle between quadratic step and forces= 83.81 degrees. Linear search not attempted -- first point. 1 2 3 4 5 6 0.03483166 0.00370010 0.00281532 0.00164350 0.00033619 0.00000086 0.00449737 0.00194217 0.00050498 0.00009041 0.00005791 0.00005791 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5.17128 2.29803 2.85621 2.98698 2.10417 2.72689 2.73080 2.72593 2.10424 2.08067 2.08140 5.33662 2.08223 2.08116 2.08229 2.10527 2.08116 2.62341 2.62410 2.60590 2.72316 2.56147 2.05251 2.60247 2.05243 2.72152 2.07665 2.08044 2.07408 2.07936 2.07815 2.07348 2.88231 2.85512 2.07046 2.82755 2.06633 2.06822 2.06649 2.06705 1.29155 1.43042 1.91733 2.02380 2.06169 2.19614 1.96194 1.95492 1.96529 1.97605 1.92272 1.92294 1.87983 1.87987 1.87922 3.14159 1.97788 1.88222 1.88211 1.92065 1.92069 1.87703 1.92229 1.97431 1.92361 1.88514 1.87718 1.87811 2.27471 2.19318 1.81502 1.92628 2.17925 2.17759 2.27247 1.87735 2.13336 1.87802 2.13245 2.27271 1.92808 2.16722 2.18788 1.92533 1.94311 1.90240 1.89248 1.90196 1.89797 1.93066 1.93446 1.90246 1.88514 1.90613 1.90464 2.08612 2.09134 2.06650 1.97005 1.98120 2.05687 2.06376 2.06883 2.05966 1.98897 2.07245 2.04345 2.05663 2.06037 1.99256 1.96429 2.98223 3.27530 0.49270 -1.57948 2.59100 2.58650 0.51433 -1.59838 -1.49323 2.71779 0.60508 1.85081 -1.26098 3.03356 -0.07823 -0.04683 3.12456 0.18680 1.39298 -2.33524 -1.24428 -0.03809 2.51687 1.83491 3.04110 -0.68712 -1.14340 0.96267 3.03350 1.08991 -3.08720 -1.01638 1.10597 -3.06831 -1.00283 -1.12186 0.98705 3.05253 3.07733 -1.09447 1.00886 -0.97433 1.13706 -3.04280 -2.10845 2.04453 0.02208 -2.58966 -3.12417 0.00521 -0.00753 3.12186 3.12412 -0.02049 0.00594 -3.13867 0.00647 -3.13926 -3.12294 0.01453 -0.84900 1.25290 -2.93665 2.27866 -1.90262 0.19102 3.13913 0.00212 -0.00254 -3.13956 -0.00223 -3.14076 3.13929 0.00075 -1.00131 1.08925 -3.09737 2.13682 -2.05581 0.04076 0.00851 -2.49829 2.56249 0.05568 2.50784 0.00168 -0.07395 -2.58011 -2.50183 0.00620 0.01792 2.52595 -1.25698 -0.03888 2.49158 0.00007 0.00003 0.00006 -0.00013 -0.00021 0.00038 0.00029 -0.00004 0.00007 0.00001 -0.00005 -0.00008 -0.00001 -0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00000 0.00010 0.00003 -0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00000 0.00006 0.00005 -0.00014 0.00005 -0.00001 -0.00003 -0.00007 -0.00001 0.00021 -0.00002 0.00006 -0.00001 0.00007 0.00002 -0.00009 0.00009 -0.00003 -0.00008 -0.00005 -0.00002 0.00007 0.00001 -0.00002 0.00001 0.00018 0.00015 -0.00004 -0.00004 -0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00005 0.00008 -0.00003 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00008 -0.00001 -0.00005 -0.00003 0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00001 -0.00013 0.00009 -0.00010 0.00009 0.00001 0.00004 -0.00008 -0.00001 0.00003 -0.00001 -0.00001 0.00008 0.00003 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00005 0.00002 0.00002 0.00006 0.00004 0.00008 0.00004 0.00008 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00006 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0.6165291 0.3935788 0.2867362 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= 340 340 340 340 340 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -621.416320943273 -621.416320943 1 0.7568 6.139843991508e+02 -3.465108990372e+03 1.215812596278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572623978 LenY= 1572507937 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. 0.7568 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11486 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.08D-14 1.00D-09 XBig12= 1.41D+02 3.83D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.08D-14 1.00D-09 XBig12= 1.08D+01 6.00D-01. 114 vectors produced by pass 2 Test12= 3.08D-14 1.00D-09 XBig12= 3.20D-01 9.57D-02. 114 vectors produced by pass 3 Test12= 3.08D-14 1.00D-09 XBig12= 5.54D-03 1.24D-02. 114 vectors produced by pass 4 Test12= 3.08D-14 1.00D-09 XBig12= 5.43D-05 7.20D-04. 114 vectors produced by pass 5 Test12= 3.08D-14 1.00D-09 XBig12= 4.52D-07 5.12D-05. 112 vectors produced by pass 6 Test12= 3.08D-14 1.00D-09 XBig12= 4.27D-09 4.65D-06. 47 vectors produced by pass 7 Test12= 3.08D-14 1.00D-09 XBig12= 4.06D-11 5.83D-07. 3 vectors produced by pass 8 Test12= 3.08D-14 1.00D-09 XBig12= 3.10D-13 4.27D-08. 3 vectors produced by pass 9 Test12= 3.08D-14 1.00D-09 XBig12= 2.36D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 849 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.821 -18.134 176.292 -20.200 -2.411 132.516 167.706 -9.915 175.915 -18.089 -3.462 151.622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H N C H H H C H H C H H H H C N C C H H N C H H H C H H H C C C H H H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 13 13 13 1 1 1 1 1 0.04130 -0.00022 0.00157 -0.00015 0.00015 0.00001 0.00005 0.00990 -0.00004 -0.00000 -0.00000 -0.00000 0.00022 0.00011 -0.00597 -0.01890 0.06334 -0.00540 -0.00429 -0.00046 -0.00054 0.06232 -0.00914 0.00251 0.00387 0.00027 -0.00882 0.00276 0.00328 0.00008 -0.02307 0.04029 0.00273 0.00272 -0.00050 0.00021 0.00024 -0.00015 59.24151 -0.97231 0.50702 -0.17375 0.67134 0.06629 0.22637 11.13484 -0.18927 -0.00524 -0.00559 -0.01068 0.99983 0.51253 -26.67569 -21.24625 20.46547 -6.06850 -4.82259 -2.04650 -2.42883 20.13475 -10.27783 11.21931 17.28162 1.21520 -9.91504 12.34076 14.68032 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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)|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) 0 2-A -621.4163209 0.756801 0. 0.750036 2.382E-9 9.749E-5 0.3364787 0.3547292 -621.0615917 -621.0606475 -621.1292599 2.4303674,2.4693651,-4.8997325,-0.9132148,-4.2747169,-5.4513285 C01 [X(C11H23B1N3)] 1.4732487 -0.288543 -0.5145023 0.2431278 -0.1247723 -0.1788612 -0.2568291 0.5935503 -0.042143 -0.0559388 -0.1739807 -0.0994446 -0.0907219 -0.0455572 0.0433194 -0.1196588 -0.0595029 -0.0229657 -0.0902876 -0.0973638 -0.0679917 -0.7178059 -0.0634715 -0.0446073 -0.0975023 -0.6611784 -0.0433468 -0.0632574 -0.0440246 -0.6298631 0.396995 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AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.188,.7722,1.0338;-.9858,-.7049,-.9483;-2.8271,-1.8057,-.9433;-3.7144,-.7073,-.6457;-3.3008,-.001,.1093;-3.9271,-.1327,-1.5606;-4.6731,-1.0873,-.2591;-1.6087,-1.3709,-1.5873;-.9956,-2.2436,-1.8639;-1.8456,-.8244,-2.5137;-2.5787,-2.629,.2149;-1.9528,-3.4929,-.061;-2.0664,-2.0816,1.0389;-3.5276,-3.0202,.6142;-.5002,-.0573,1.5968;1.449,.2533,.3818;2.3761,.9008,-.4235;3.0807,-1.1851,-.2749;3.3665,.0248,-.815;3.6124,-2.1293,-.3491;4.1928,.3321,-1.4494;1.9176,-1.0521,.4505;2.3057,2.2874,-.8095;1.3013,2.5284,-1.1847;2.5286,2.9514,.0398;3.0382,2.4744,-1.6052;1.2685,-2.107,1.1853;1.1623,-1.8321,2.2455;.2642,-2.3035,.7827;1.872,-3.0201,1.1077;-.3378,2.2617,.9763;-1.5232,2.6064,.0805;-1.6844,2.6066,1.5681;.3926,3.0753,1.0481;-1.9813,1.7969,-.4944;-1.5187,3.5712,-.4361;-1.8076,3.5713,2.0682;-2.2518,1.7902,2.0241; Gaussian 16 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C11H23BN3)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.188,.7722,1.0338;-.9858,-.7049,-.9483;-2.8271,-1.8057,-.9433;-3.7144,-.7073,-.6457;-3.3008,-.001,.1093;-3.9271,-.1327,-1.5606;-4.6731,-1.0873,-.2591;-1.6087,-1.3709,-1.5873;-.9956,-2.2436,-1.8639;-1.8456,-.8244,-2.5137;-2.5787,-2.629,.2149;-1.9528,-3.4929,-.061;-2.0664,-2.0816,1.0389;-3.5276,-3.0202,.6142;-.5002,-.0573,1.5968;1.449,.2533,.3818;2.3761,.9008,-.4235;3.0807,-1.1851,-.2749;3.3665,.0248,-.815;3.6124,-2.1293,-.3491;4.1928,.3321,-1.4494;1.9176,-1.0521,.4505;2.3057,2.2874,-.8095;1.3013,2.5284,-1.1847;2.5286,2.9514,.0398;3.0382,2.4744,-1.6052;1.2685,-2.107,1.1853;1.1623,-1.8321,2.2455;.2642,-2.3035,.7827;1.872,-3.0201,1.1077;-.3378,2.2617,.9763;-1.5232,2.6064,.0805;-1.6844,2.6066,1.5681;.3926,3.0753,1.0481;-1.9813,1.7969,-.4944;-1.5187,3.5712,-.4361;-1.8076,3.5713,2.0682;-2.2518,1.7902,2.0241; chk=67_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 11 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12 14 12 12 1 1 14 12 1 1 1 12 1 1 1 12 12 12 1 1 1 1 1 11.0093053 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 0 1 1 1 0 1 1 0 1 1 1 1 0 2 0 0 1 1 2 0 1 1 1 0 1 1 1 0 0 0 1 1 1 1 1 2.7500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "67_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 885 A 787 A 787 1156 885 58 57 1013.9255302513 38 38 38 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 -0.0298562516 0.000000 2.736521 0.000000 4.432344 2.145283 0.000000 4.498692 2.745296 1.443008 0.000000 3.691092 2.640661 2.142232 1.113514 0.000000 4.948089 3.058360 2.095208 1.101044 1.788286 0.000000 5.362844 3.770618 2.095659 1.101429 1.788627 1.778120 0.000000 3.832917 1.113478 1.445079 2.400104 2.760030 2.628412 3.351831 0.000000 4.346560 1.790480 2.096165 3.352020 3.773130 3.625147 4.175717 1.101866 0.000000 4.389708 1.789955 2.095763 2.644814 3.110512 2.391537 3.625851 1.101300 1.777255 0.000000 4.460208 2.755406 1.442500 2.392315 2.727376 3.346876 2.643411 2.402371 2.641270 3.352391 0.000000 4.896193 3.081424 2.095117 3.347325 3.746872 4.175815 3.636722 2.636473 2.393293 3.625984 1.101903 0.000000 3.636849 2.648017 2.141016 2.728073 2.591619 3.743984 3.077016 2.758899 3.098312 3.774908 1.114061 1.792883 0.000000 5.325788 3.776589 2.095603 2.640473 3.069524 3.636912 2.410586 3.353931 3.627047 4.175401 1.101301 1.777382 1.787813 0.000000 1.216063 2.670743 3.863098 3.972674 3.171584 4.660268 4.681704 3.618392 4.123320 4.392571 3.583746 4.081824 2.619511 4.348437 0.000000 1.511442 2.935233 4.927531 5.351519 4.764360 5.729232 6.299858 3.983089 4.153723 4.516622 4.955563 5.079571 4.271008 5.961188 2.317791 0.000000 2.632049 3.762420 5.887991 6.303045 5.772631 6.487729 7.326009 4.732180 4.830080 5.016767 6.116896 6.178589 5.546964 7.162663 3.643153 1.388248 0.000000 3.729757 4.149727 5.977810 6.821906 6.501718 7.202038 7.754419 4.873159 4.501254 5.423170 5.861186 5.541472 5.387262 6.915712 4.194986 2.272100 2.206675 0.000000 3.752256 4.415077 6.459766 7.120633 6.731083 7.333306 8.135202 5.224718 5.027291 5.547366 6.591590 6.421702 6.114809 7.670934 4.557985 2.271871 1.378984 1.355469 0.000000 4.696506 4.850842 6.474927 7.469321 7.247809 7.892853 8.351199 5.419233 4.851865 6.014762 6.236760 5.737042 5.846161 7.259487 4.999293 3.300131 3.273419 1.086143 2.217577 0.000000 4.732682 5.305126 7.355661 8.015573 7.661198 8.133951 9.057374 6.047899 5.807320 6.239632 7.575689 7.370671 7.155102 8.666049 5.608524 3.299700 2.162530 2.217662 1.086101 2.757845 0.000000 2.580656 3.241439 5.002319 5.748018 5.334094 6.249014 6.628902 4.085267 3.906765 4.795840 4.770647 4.604275 4.156768 5.792254 2.854733 1.388613 2.188091 1.377166 2.204663 2.161456 3.271388 0.000000 3.190294 4.450482 6.566326 6.725722 6.124773 6.728140 7.771417 5.413888 5.704309 5.460832 7.005486 7.218470 6.451327 8.013984 4.377343 2.508142 1.441033 3.597824 2.498897 4.628836 2.791759 3.590293 0.000000 3.040588 3.967495 5.990530 5.993050 5.408419 5.878648 7.044407 4.882074 5.339333 4.786528 6.603897 6.935974 6.126803 7.572373 4.203349 2.766222 2.093720 4.217094 3.266452 5.266225 3.640725 3.984161 1.098915 0.000000 3.348894 5.166818 7.230506 7.268444 6.534745 7.331345 8.262285 6.200563 6.559835 6.317524 7.566740 7.849956 6.887899 8.524489 4.544266 2.926147 2.107799 4.184977 3.161874 5.209493 3.442106 4.070587 1.100920 1.784556 0.000000 4.240878 5.170285 7.291022 7.525968 7.017768 7.437319 8.600105 6.031597 6.212646 5.963151 7.804243 7.931137 7.335194 8.844504 5.402102 3.377435 2.076302 3.893987 2.594707 4.806351 2.438636 4.232906 1.097553 1.787893 1.786972 0.000000 3.078982 3.405875 4.625592 5.490076 5.145014 6.199350 6.199098 4.062984 3.800351 5.002526 4.001934 3.721689 3.338258 4.915531 2.738390 2.499781 3.586300 2.503206 3.598259 2.801541 4.630566 1.440168 4.936127 5.206213 5.337313 5.648671 0.000000 3.033136 4.010622 5.107298 5.779798 5.275894 6.578428 6.393700 4.752000 4.659711 5.719479 4.330532 4.216838 3.455818 5.105602 2.516855 2.811451 4.008166 3.232820 4.203974 3.580943 5.245937 2.097841 5.254578 5.549724 5.441837 6.073928 1.100349 0.000000 3.086854 2.667251 3.575359 4.518538 4.296940 5.269732 5.190494 3.161419 2.931780 4.183896 2.917286 2.653610 2.355145 3.862572 2.508433 2.846291 4.022708 3.209663 4.195008 3.538588 5.230910 2.100032 5.270546 5.319133 5.769999 6.018719 1.099711 1.780008 0.000000 4.150013 4.213547 5.269052 6.295289 6.071956 7.006126 6.959992 4.700892 4.201968 5.635234 4.556174 4.027198 4.049253 5.422016 3.826787 3.379446 4.239347 2.596142 3.898997 2.438245 4.812720 2.075351 5.659780 6.030470 6.101640 6.237730 1.097237 1.791459 1.789992 0.000000 1.580639 3.595163 5.140608 4.779894 3.827675 5.005209 5.615855 4.624196 5.366309 4.896737 5.433282 6.066293 4.675098 6.181007 2.406138 2.753155 3.343098 5.013145 4.683382 6.053187 5.489407 4.042839 3.190223 2.725320 3.093320 4.255144 4.659334 4.540989 4.608786 5.726927 0.000000 2.683478 3.508851 4.713265 4.038431 3.155796 3.996788 4.866311 4.313624 5.251771 4.313271 5.342365 6.116000 4.815643 5.996732 3.231237 3.802858 4.285676 5.974685 5.601372 6.998900 6.339210 5.035892 3.943855 3.095865 4.066649 4.864671 5.588355 5.621293 5.272030 6.651246 1.525255 0.000000 2.675181 4.217432 5.203971 4.472513 3.397101 4.724571 5.090788 5.077646 5.981427 5.334684 5.481072 6.318990 4.733393 5.997339 2.915441 4.094379 4.833608 6.362371 6.152786 7.359372 6.987185 5.254507 4.655740 4.061816 4.494908 5.691247 5.575332 5.316488 5.340683 6.672297 1.510864 1.496277 0.000000 2.312213 4.491728 6.177070 5.834691 4.897514 5.979582 6.685612 5.542455 6.220690 5.736156 6.485479 7.062006 5.713161 7.260231 3.303283 3.086087 3.290627 5.208365 4.649817 6.277498 5.310794 4.440530 2.780553 2.471838 2.365289 3.794753 5.257591 5.109720 5.386858 6.272646 1.095639 2.196829 2.191810 0.000000 2.844548 2.730641 3.727707 3.049152 2.310400 2.940421 3.952237 3.371662 4.378675 3.311705 4.521989 5.307609 4.171457 5.179261 3.163091 3.862347 4.449127 5.879140 5.642903 6.835586 6.416976 4.920501 4.326431 3.433213 4.685887 5.185371 5.350074 5.528036 4.846296 6.373236 2.253953 1.093454 2.235536 3.106242 0.000000 3.592737 4.339530 5.556994 4.813539 4.029132 4.558884 5.628836 5.075154 6.010284 4.872847 6.323709 7.087333 5.867665 6.970324 4.282090 4.526009 4.722294 6.618313 6.048571 7.670088 6.643764 5.828278 4.051317 3.098363 4.122033 4.830586 6.529857 6.601085 6.259059 7.571312 2.259247 1.094455 2.230423 2.470121 1.834514 0.000000 3.589866 5.297222 6.246623 5.413593 4.339126 5.601718 5.943918 6.150348 7.066341 6.349579 6.517071 7.379466 5.751604 6.965617 3.885630 4.945544 5.553626 7.211654 6.903718 8.228938 7.672718 6.153816 5.181564 4.618858 4.827129 6.178870 6.517996 6.168319 6.360602 7.609690 2.251117 2.227722 1.093538 2.475342 3.121763 2.520942 0.000000 2.823066 4.082100 4.697513 3.937532 2.824019 4.399268 4.399510 4.842287 5.741586 5.252851 4.786308 5.687470 3.999399 5.172509 2.581444 4.330724 5.310254 6.524783 6.537770 7.441950 7.464874 5.285704 5.389558 4.844149 5.304549 6.451665 5.318256 4.982564 4.962770 6.401839 2.232466 2.230385 1.093835 3.097907 2.533007 3.124477 1.836201 0.000000 C11H23BN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:23,27,32,33,19,18,31,16,1,17,22;4,8,11,3/E:(1,2)(3,4)(5,6)(10,11);(1,2,3)/CRV:5.3,6.3,8.3;/rA:38nBHNCHHHCHHCHHHHC3NC3C3HHNCHHHCHHHCCCHHHHH/rB:;;s3;s4;s4;s4;s2s3;s8;s8;s3;s11;s11;s11;s1;s1;s16;;s17s18;s18;s19;s16s18;s17;s23;s23;s23;s22;s27;s27;s27;s1;s31;s31s32;s31;s32;s32;s33;s33;/rC:.4195,.8049,.9246;-1.1481,-.5491,-.8637;-3.2172,-1.1027,-.7432;-3.77,.2233,-.6078;-3.1666,.8851,.0538;-3.8387,.7083,-1.5939;-4.7877,.1698,-.19;-1.9399,-1.1008,-1.4191;-1.5898,-2.1349,-1.568;-2.0396,-.6376,-2.4133;-3.1762,-1.8026,.5175;-2.8115,-2.8316,.3685;-2.5191,-1.3098,1.2702;-4.1871,-1.8677,.9496;-.4551,.273,1.5811;1.481,-.1156,.3675;2.5317,.1465,-.5012;2.652,-2.0136,-.0668;3.2419,-1.0074,-.7573;2.9084,-3.0673,-.0069;4.1074,-1.0203,-1.4133;1.5824,-1.478,.6157;2.8292,1.4375,-1.0682;1.9193,1.8885,-1.4882;3.2396,2.1227,-.3105;3.5688,1.3139,-1.8696;.6883,-2.2129,1.4728;.6813,-1.7825,2.4855;-.3397,-2.1829,1.0835;1.0222,-3.2567,1.5264;.3128,2.36,.6622;-.754,2.8901,-.2904;-.8793,3.1296,1.1813;1.2363,2.9489,.6377;-1.4245,2.1656,-.7607;-.5005,3.7413,-.9299;-.7283,4.1489,1.5474;-1.6361,2.5635,1.7319; 0.6165291 0.3935788 0.2867362 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= 879 879 879 879 879 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -621.764972688842 -621.922663574429 -0.157690885587 -622.086455388294 -0.163791813865 -622.086724938207 -0.000269549914 -622.086784688488 -0.000059750281 -622.086792567298 -0.000007878810 -622.086793022544 -0.000000455246 -622.086793093882 -0.000000071338 -622.086793109780 -0.000000015898 -622.086793113574 -0.000000003794 -622.086793114822 -0.000000001248 -622.086793115161 -0.000000000339 -622.086793115227 -0.000000000066 -622.086793115268 -0.000000000042 -622.086793115263 0.000000000005 -622.086793115 15 0.7573 6.183621409381e+02 -3.470730986037e+03 1.216386377984e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571278312 LenY= 1570494202 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. 0.7573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B H N C H H H C H H C H H H H C N C C H H N C H H H C H H H C C C H H H H H 11 1 14 13 1 1 1 13 1 1 13 1 1 1 1 13 14 13 13 1 1 14 13 1 1 1 13 1 1 1 13 13 13 1 1 1 1 1 0.00714 -0.00026 0.00084 -0.00015 0.00016 0.00001 0.00005 0.00726 -0.00004 0.00001 -0.00006 -0.00000 0.00024 0.00012 -0.00653 -0.02485 0.02871 -0.00582 -0.00535 -0.00048 -0.00058 0.02802 -0.00622 0.00252 0.00390 0.00027 -0.00589 0.00273 0.00332 0.00008 -0.01634 0.03081 0.00194 0.00298 -0.00054 0.00026 0.00026 -0.00014 10.24610 -1.15532 0.27102 -0.16682 0.72471 0.05288 0.23830 8.15669 -0.19112 0.04788 -0.06502 -0.01818 1.05256 0.54322 -29.17186 -27.93267 9.27514 -6.53958 -6.01781 -2.14834 -2.59874 9.05239 -6.99586 11.28234 17.44966 1.20517 -6.62675 12.20787 14.83333 0.37955 -18.36488 34.63732 2.18151 13.30647 -2.42756 1.14989 1.15444 -0.63260 3.65606 -0.41225 0.09671 -0.05952 0.25859 0.01887 0.08503 2.91051 -0.06820 0.01709 -0.02320 -0.00649 0.37558 0.19383 -10.40925 -9.96707 3.30960 -2.33348 -2.14730 -0.76658 -0.92730 3.23012 -2.49630 4.02582 6.22647 0.43003 -2.36459 4.35607 5.29290 0.13543 -6.55304 12.35946 0.77842 4.74808 -0.86621 0.41031 0.41193 -0.22573 3.41773 -0.38537 0.09040 -0.05564 0.24174 0.01764 0.07949 2.72078 -0.06375 0.01597 -0.02169 -0.00606 0.35110 0.18120 -9.73069 -9.31734 3.09386 -2.18137 -2.00733 -0.71661 -0.86685 3.01955 -2.33357 3.76338 5.82058 0.40200 -2.21045 4.07211 4.94787 0.12660 -6.12586 11.55377 0.72767 4.43856 -0.80975 0.38356 0.38508 -0.21101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.011756 0.004697 0.005444 0.001782 0.003377 0.001284 0.001365 0.006662 0.000108 0.000063 0.001833 0.000894 0.002524 0.001118 0.011256 0.013303 0.032502 0.000164 0.004129 -0.002114 0.002983 0.008346 -0.001654 -0.003149 0.000216 -0.000112 -0.001883 -0.003615 0.000665 -0.003211 0.000252 0.022206 0.004102 -0.002712 0.003901 -0.001975 -0.000948 0.001313 -0.116698 -0.003324 -0.002327 -0.000522 -0.001583 -0.000772 -0.000657 -0.003508 0.000938 -0.001473 -0.001048 0.000208 -0.000866 -0.000458 -0.018297 -0.078281 -0.220371 -0.008651 -0.013866 0.004913 -0.003683 -0.209424 0.003796 0.002238 0.003233 -0.000827 0.004002 0.002040 0.003190 0.004936 0.001380 0.006917 0.003250 0.007008 -0.000519 0.003601 0.002423 0.000316 0.128454 -0.001374 -0.003117 -0.001260 -0.001794 -0.000513 -0.000707 -0.003155 -0.001046 0.001410 -0.000785 -0.001102 -0.001658 -0.000660 0.007041 0.064978 0.187870 0.008488 0.009736 -0.002799 0.000699 0.201078 -0.002141 0.000912 -0.003449 0.000939 -0.002119 0.001576 -0.003855 -0.001725 -0.001633 -0.029123 -0.007352 -0.004296 -0.003382 -0.001625 -0.001475 -0.001629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 0.026518 0.007724 0.006066 0.000385 -0.000445 -0.000217 -0.000003 0.010914 0.001280 0.000785 0.001257 0.001465 0.002112 0.000775 0.011836 0.018828 0.089361 -0.000861 0.000194 -0.002904 -0.000963 0.084148 0.003390 0.000866 0.004407 0.002978 0.003334 0.001171 0.004784 0.002053 -0.002157 -0.042353 -0.009780 0.001067 -0.001376 -0.001451 -0.001403 -0.003409 0.164392 0.010253 0.005737 0.000888 0.000678 0.001025 0.000176 0.011823 0.001853 0.002431 0.000726 0.000085 -0.000913 -0.000264 -0.007843 0.114566 0.343255 0.012732 0.018747 0.000179 -0.004214 0.336631 -0.004459 -0.002452 -0.002167 -0.003602 -0.004123 -0.003221 -0.002266 -0.000699 0.004108 0.005576 -0.002781 -0.001069 0.005379 -0.000271 -0.000472 -0.002165 0.050310 0.006473 0.003075 0.000508 0.000112 -0.000090 0.000047 0.007361 0.001806 0.000133 -0.000219 0.000000 -0.000411 -0.000126 -0.004088 0.029846 0.111255 0.006804 0.007080 0.000113 0.000715 0.113816 -0.004450 -0.005552 -0.001682 -0.003570 -0.004027 -0.005344 -0.002037 -0.003771 0.003798 -0.004551 0.002336 -0.000934 -0.001068 -0.004560 0.001433 0.001328 0.3774 0.8334 -0.4037 0.7504 -0.5307 -0.394 0.5427 0.1542 0.8257 -0.1291 -0.1168 0.2459 -22.097 -20.004 42.102 -7.885 -7.138 15.023 -7.371 -6.673 14.044 1 B 11 -0.39 -0.3971 0.8308 -0.5813 0.8059 0.1123 0.7142 0.4391 0.5451 -0.0093 -0.008 0.0173 -4.951 -4.265 9.216 -1.767 -1.522 3.289 -1.652 -1.423 3.074 2 H 1 -0.4195 -0.065 0.9054 -0.4228 0.8966 -0.1315 0.8033 0.438 0.4037 -0.006 -0.0056 0.0116 -0.231 -0.217 0.449 -0.083 -0.078 0.16 -0.077 -0.073 0.15 3 N 14 -0.1985 -0.3467 0.9167 -0.2701 0.9185 0.2889 0.9422 0.1902 0.276 -0.0016 -5.0E-4 0.0021 -0.221 -0.064 0.285 -0.079 -0.023 0.102 -0.074 -0.021 0.095 4 C 13 -0.1491 -0.4356 0.8877 0.02 0.8962 0.4432 0.9886 -0.0838 0.1249 -0.002 -0.0015 0.0035 -1.047 -0.82 1.867 -0.374 -0.293 0.666 -0.349 -0.274 0.623 5 H 1 -0.4157 -0.0424 0.9085 0.066 0.9949 0.0766 0.9071 -0.0918 0.4108 -0.001 -8.0E-4 0.0018 -0.521 -0.423 0.945 -0.186 -0.151 0.337 -0.174 -0.141 0.315 6 H 1 -0.0741 -0.4649 0.8822 -0.0396 0.8853 0.4632 0.9965 6.0E-4 0.084 -7.0E-4 -6.0E-4 0.0014 -0.399 -0.337 0.736 -0.142 -0.12 0.263 -0.133 -0.113 0.245 7 H 1 -0.5193 -0.079 0.8509 -0.4354 0.8813 -0.1839 0.7354 0.466 0.492 -0.0111 -0.0104 0.0215 -1.483 -1.4 2.884 -0.529 -0.5 1.029 -0.495 -0.467 0.962 8 C 13 -0.4531 -0.2694 0.8498 0.702 -0.6954 0.1539 0.5495 0.6663 0.5042 -0.0026 -8.0E-4 0.0034 -1.39 -0.402 1.793 -0.496 -0.144 0.64 -0.464 -0.134 0.598 9 H 1 0.6613 -0.6213 -0.4203 0.4348 0.7741 -0.4601 0.6112 0.1215 0.7821 -0.0022 -0.0011 0.0033 -1.184 -0.593 1.777 -0.423 -0.212 0.634 -0.395 -0.198 0.593 10 H 1 -0.3748 0.8048 0.4602 -0.002 -0.4971 0.8677 0.9271 0.3243 0.1879 -0.0018 -7.0E-4 0.0024 -0.236 -0.089 0.325 -0.084 -0.032 0.116 -0.079 -0.03 0.108 11 C 13 -0.2032 0.2239 0.9532 -0.5871 0.7512 -0.3017 0.7836 0.6209 0.0212 -0.0011 -9.0E-4 0.0021 -0.598 -0.5 1.098 -0.213 -0.178 0.392 -0.199 -0.167 0.366 12 H 1 -0.4597 0.7678 -0.4462 -0.049 0.4798 0.876 0.8867 0.4245 -0.1829 -0.0019 -0.0018 0.0037 -1.009 -0.978 1.987 -0.36 -0.349 0.709 -0.337 -0.326 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4.24824 4.25874 4.26477 4.26489 4.28129 4.28495 4.30050 4.30504 4.31184 4.31695 4.31777 4.32848 4.33624 4.34088 4.34657 4.35070 4.35512 4.36442 4.36887 4.37698 4.38099 4.39067 4.39481 4.41667 4.42386 4.43017 4.43642 4.44690 4.45550 4.47092 4.48238 4.48498 4.50167 4.50626 4.53160 4.53543 4.54487 4.56578 4.57045 4.58115 4.59764 4.60943 4.62950 4.65574 4.67159 4.68299 4.70076 4.71447 4.72478 4.73704 4.74572 4.75075 4.75708 4.76247 4.76963 4.79127 4.81173 4.81886 4.84007 4.86025 4.86987 4.89473 4.90515 4.92788 4.93333 4.93850 4.94261 4.95164 4.96805 4.97079 4.98529 4.99685 5.02143 5.03144 5.04455 5.06590 5.06996 5.07252 5.07473 5.08330 5.08779 5.08952 5.09927 5.10177 5.11089 5.11679 5.12190 5.14347 5.15224 5.16233 5.16550 5.17467 5.21405 5.22914 5.23322 5.23689 5.23863 5.25627 5.25846 5.26670 5.27365 5.27722 5.28221 5.30311 5.30738 5.31788 5.32985 5.33935 5.34887 5.36108 5.36551 5.39624 5.40940 5.41630 5.41845 5.42014 5.42571 5.43625 5.44465 5.45267 5.46121 5.46475 5.47081 5.47629 5.48764 5.49760 5.50083 5.51630 5.52446 5.54429 5.54898 5.55965 5.56813 5.57293 5.58806 5.59295 5.61262 5.61661 5.62745 5.64637 5.66083 5.66641 5.67742 5.71474 5.71688 5.72138 5.72403 5.73662 5.74526 5.75689 5.76639 5.77760 5.79689 5.81225 5.82526 5.82711 5.83461 5.84802 5.86346 5.88187 5.93058 5.94803 5.95980 6.04776 6.05930 6.09112 6.09888 6.10441 6.14680 6.23189 6.23843 6.29221 6.32245 6.73833 15.89158 22.98008 23.29710 23.47359 23.54708 23.66867 23.69801 23.72007 23.73154 23.76029 23.77118 23.84107 32.93146 33.23780 33.33253 2-A. 3.3428 -1.8117 -1.1199 3.9636 -90.2151 -90.0055 -96.9156 -2.0211 -7.3381 -6.4753 2.1636 2.3732 -4.5369 -2.0211 -7.3381 -6.4753 43.4903 -32.4281 -13.2237 28.0960 5.0163 -11.1889 6.6382 -4.3303 3.8207 3.5665 -3083.7720 -1884.7648 -633.0529 -37.2348 -149.0819 -9.8124 -32.1255 -8.1504 -29.8108 -847.7941 -625.6951 -435.9903 -33.4526 -10.1165 -7.3150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 AIMARA 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-622.0867931 S2=0.757254 S2-1=0. 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