Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 14-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 68 69 361 (5D, 7F) def2SVP 108 108 C1[X(C14H19BN3O)] C1[X(C14H19BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 236.98029999999997 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.6872,-.1797,1.252;-1.8267,-1.2211,-.4274;-3.1757,-1.657,-.9162;-4.107,-.6815,-.1533;-3.3118,-.2367,1.0939;-3.2812,-1.5968,-2.0073;-3.3575,-2.7041,-.6332;-5.0734,-1.1274,.0947;-3.5655,-.8225,2.002;-1.9801,-.4571,.6539;-.6057,-1.4439,-.7737;.1607,-.8066,.2143;-4.3144,.2022,-.7893;-3.4968,.8216,1.344;1.5075,-.7897,.1261;2.319,-.7307,1.2792;2.1396,-.8291,-1.1377;3.7061,-.7091,1.16;1.8568,-.765,2.26;3.5157,-.8072,-1.2399;1.5077,-.8807,-2.0239;4.3226,-.7474,-.0951;4.3182,-.6918,2.0642;3.9893,-.8363,-2.2284;5.4109,-.7318,-.1816;-.4544,.5051,2.4775;.7645,1.1441,2.6658;-1.3741,1.5124,2.7215;.042,3.1772,.4665;.4472,2.9371,1.8022;.7174,2.3466,-.216;1.8008,2.2614,-.0365;-1.1965,2.7456,.632;-.9368,1.9733,-1.8003;-1.3088,3.0093,-1.7539;-.9933,1.5887,-2.8152;-1.5177,1.3308,-1.1135;.4342,1.9493,-1.4229; /usr/local/CompChem/Gaussian/g16/g16 Output=39_OMe_a.log chk=39_OMe_a.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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 1 0 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 27 29 29 29 31 31 34 34 34 34 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 30 31 33 32 38 35 36 37 38 1.4513 1.4794 1.423 1.4996 1.3328 1.2886 1.5494 1.0978 1.0999 1.5447 1.0928 1.1083 1.11 1.4197 1.1031 1.4034 1.3499 1.4112 1.4136 1.3924 1.0848 1.3801 1.0897 1.3989 1.092 1.4018 1.0965 1.0918 1.3891 1.3856 2.0152 1.4163 1.2696 1.322 1.1014 1.3018 1.1017 1.0868 1.1055 1.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 26 30 30 31 27 29 29 32 35 35 35 36 36 37 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 29 29 29 30 31 31 31 34 34 34 34 34 34 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 30 31 33 33 29 32 38 38 36 37 38 37 38 38 34 98.0802 126.3398 135.5798 109.1182 135.6085 115.2259 101.377 113.2329 109.9692 113.3947 111.9277 106.9755 105.6267 112.7312 109.3862 112.9254 109.2729 106.8615 113.0099 100.8337 111.9016 112.7046 106.4099 112.1225 109.9593 132.7061 116.641 104.4628 111.9134 127.7639 120.3013 121.3872 120.2804 118.3324 120.23 119.5041 120.1554 120.7719 117.9757 121.252 121.0289 119.1927 119.7534 120.9405 119.8007 119.2588 118.6962 120.6654 120.6384 118.7936 113.1374 102.952 102.3016 104.1158 95.4262 110.6157 126.8711 119.0903 125.6166 109.9676 110.7676 110.0563 109.2811 110.3168 106.972 109.3832 116.7782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 28 26 31 33 30 30 33 33 29 32 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 29 29 29 29 29 29 31 31 34 34 34 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 30 30 30 31 31 31 31 38 38 38 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 30 30 29 27 27 32 38 32 38 34 34 31 31 31 5.7845 175.6451 -174.3289 -4.4683 -4.3891 173.9117 175.7414 -5.9578 -155.0632 -34.2007 24.7764 145.6389 15.1551 136.9677 -103.4261 -167.5718 -45.7593 73.8469 172.0254 0.347 -5.8662 -177.5446 -174.4782 2.6735 -23.8941 -147.655 93.6067 -145.594 90.6451 -28.0932 93.2693 -30.4916 -149.2298 -96.6462 23.8995 143.2522 26.9922 147.5378 -93.1095 145.7768 -93.6775 25.6752 174.9758 -15.6924 -64.2613 105.0704 55.7825 -134.8858 1.4675 -176.9767 30.698 -149.1932 -151.1279 28.9809 -179.744 4.0724 0.1493 -176.0344 179.7528 -0.4631 -0.1417 179.6424 -0.1064 -178.2821 176.0523 -2.1235 0.0896 -179.87 -179.6873 0.3531 0.0502 -179.905 178.2158 -1.7394 -0.0417 179.9136 179.9181 -0.1266 85.3624 -40.5453 -56.7363 -41.418 71.4483 -48.0248 160.4201 -149.4905 58.9544 -27.5244 178.7615 61.5546 -178.4773 -58.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 380 A 361 A 608 380 1455.8300694603 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 62 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00260 0.00502 0.00637 0.00784 0.00836 0.01027 0.01289 0.01476 0.01872 0.01891 0.02059 0.02069 0.02097 0.02149 0.02166 0.02192 0.02239 0.02264 0.02405 0.02542 0.02647 0.03037 0.03185 0.03457 0.03563 0.04054 0.04474 0.04938 0.05181 0.05504 0.05760 0.05932 0.06860 0.07214 0.07621 0.08117 0.08563 0.09297 0.10051 0.10649 0.10892 0.14384 0.15082 0.15585 0.15703 0.15956 0.15985 0.16002 0.16017 0.16053 0.16072 0.16180 0.16237 0.16596 0.17143 0.18659 0.21776 0.22007 0.22088 0.22629 0.23616 0.23639 0.24256 0.24838 0.26479 0.26931 0.27211 0.27549 0.29317 0.30652 0.31460 0.32608 0.32854 0.33049 0.33341 0.33525 0.33704 0.33936 0.33957 0.34082 0.34499 0.34581 0.34601 0.34986 0.35189 0.35434 0.37549 0.38043 0.39272 0.40497 0.41014 0.41760 0.42103 0.43497 0.44217 0.44373 0.45323 0.46605 0.48236 0.49146 0.51924 0.55244 0.66394 0.69462 0.73023 0.82163 1.09819 -4.69588639e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60428 2.62979 2.84335 2.82136 2.55593 2.44459 2.92892 2.07447 2.08151 2.92642 2.07393 2.07720 2.08304 2.72717 2.07734 2.59895 2.67012 2.64041 2.64214 2.63132 2.05958 2.62966 2.05917 2.63449 2.06366 2.63627 2.06384 2.06346 2.27821 2.29117 8.58950 2.06057 2.52908 2.06223 2.06707 2.53560 2.08649 2.07199 2.08560 2.64828 1.76290 2.19611 2.32170 1.93048 2.38890 1.96375 1.77206 1.96566 1.91799 1.97483 1.95757 1.87585 1.85667 1.96388 1.90754 1.95498 1.90257 1.87748 1.97317 1.77903 1.97169 1.92649 1.88241 1.93023 1.91157 2.36862 1.99953 1.80863 1.97710 2.22826 2.07775 2.10247 2.07977 2.10080 2.08621 2.09067 2.10630 2.08551 2.07767 2.11975 2.10284 2.08296 2.09734 2.10353 2.08336 2.09624 2.08740 2.09754 2.09825 2.12786 2.03619 2.11899 0.83375 2.06709 2.06202 2.15391 1.84938 2.12307 2.22986 1.93021 1.90630 1.90504 1.94518 1.90380 1.86809 1.93463 2.05712 -0.03582 -3.07960 3.03831 -0.00548 0.03708 -3.11753 -3.02968 0.09890 -3.05978 0.06356 -0.00883 3.11451 0.27798 2.39528 -1.79716 -2.87586 -0.75856 1.33218 -3.12567 -0.05912 0.02498 3.09153 -3.13008 -0.00090 -0.38172 -2.52866 1.66999 -2.49262 1.64363 -0.44091 1.66489 -0.48204 -2.56658 -1.71563 0.35212 2.42360 0.43688 2.50463 -1.70707 2.51255 -1.70289 0.36860 2.85038 -0.18984 -1.33209 1.91087 0.74964 -2.29059 -0.02386 3.12951 0.70608 -2.45358 -2.44919 0.67434 3.13614 -0.00015 0.01284 -3.12345 -3.12684 0.03849 -0.00330 -3.12115 -0.01264 3.13992 3.12361 -0.00702 -0.00656 -3.13636 3.11070 -0.01910 0.00290 -3.13825 3.13344 -0.00771 0.00679 -3.13524 3.13649 -0.00553 1.37326 -1.74921 -1.70509 -0.61591 2.54434 0.01076 -3.14122 3.13264 -0.01934 -0.07053 3.06161 1.08213 -3.11776 -1.04346 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00003 -0.00010 0.00000 0.00000 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00012 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00008 -0.00007 0.00004 0.00004 0.00011 0.00011 0.00000 -0.00005 -0.00008 -0.00014 0.00003 0.00002 0.00002 0.00005 0.00005 0.00004 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00020 0.00026 0.00020 -0.00000 0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00010 0.00010 -0.00007 -0.00007 -0.00008 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00061 -0.00001 0.00000 -0.00004 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00002 -0.00002 -0.00000 -0.00032 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00006 0.00000 0.00010 0.00008 0.00018 0.00014 0.00006 0.00004 -0.00004 0.00005 0.00004 0.00005 0.00009 0.00008 0.00009 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00009 -0.00011 -0.00012 -0.00009 -0.00010 -0.00012 -0.00010 -0.00011 -0.00012 0.00011 0.00010 0.00010 0.00012 0.00011 0.00012 0.00014 0.00013 0.00013 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00001 -0.00010 -0.00037 -0.00040 -0.00027 -0.00030 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00021 0.00009 0.00015 0.00020 0.00005 0.00005 -0.00001 -0.00001 0.00013 0.00013 -0.00013 -0.00012 -0.00012 2.60428 2.62980 2.84336 2.82136 2.55594 2.44459 2.92892 2.07447 2.08151 2.92641 2.07393 2.07720 2.08304 2.72717 2.07733 2.59896 2.67010 2.64042 2.64214 2.63132 2.05957 2.62965 2.05916 2.63449 2.06366 2.63627 2.06384 2.06346 2.27822 2.29119 8.59011 2.06057 2.52909 2.06220 2.06707 2.53558 2.08649 2.07199 2.08561 2.64828 1.76290 2.19609 2.32170 1.93048 2.38891 1.96375 1.77205 1.96566 1.91799 1.97483 1.95757 1.87585 1.85666 1.96389 1.90752 1.95499 1.90256 1.87750 1.97316 1.77902 1.97170 1.92649 1.88242 1.93024 1.91158 2.36863 1.99952 1.80863 1.97709 2.22831 2.07772 2.10250 2.07975 2.10079 2.08621 2.09068 2.10628 2.08552 2.07766 2.11976 2.10285 2.08295 2.09733 2.10353 2.08335 2.09624 2.08739 2.09754 2.09826 2.12788 2.03618 2.11898 0.83382 2.06711 2.06200 2.15391 1.84906 2.12306 2.22987 1.93022 1.90630 1.90503 1.94517 1.90380 1.86809 1.93464 2.05712 -0.03581 -3.07959 3.03824 -0.00554 0.03708 -3.11743 -3.02959 0.09908 -3.05964 0.06362 -0.00879 3.11447 0.27803 2.39533 -1.79711 -2.87577 -0.75848 1.33227 -3.12566 -0.05911 0.02497 3.09152 -3.13010 -0.00088 -0.38182 -2.52877 1.66987 -2.49271 1.64353 -0.44102 1.66480 -0.48215 -2.56670 -1.71551 0.35222 2.42371 0.43701 2.50474 -1.70696 2.51269 -1.70276 0.36873 2.85030 -0.18992 -1.33218 1.91079 0.74956 -2.29066 -0.02387 3.12942 0.70571 -2.45398 -2.44945 0.67404 3.13613 -0.00014 0.01285 -3.12341 -3.12682 0.03851 -0.00331 -3.12116 -0.01265 3.13992 3.12357 -0.00705 -0.00656 -3.13635 3.11070 -0.01909 0.00291 -3.13825 3.13344 -0.00772 0.00679 -3.13524 3.13649 -0.00553 1.37339 -1.74900 -1.70500 -0.61576 2.54455 0.01081 -3.14117 3.13263 -0.01935 -0.07040 3.06174 1.08201 -3.11788 -1.04359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001475 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.581581e-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 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 27 29 29 29 31 31 34 34 34 34 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 30 31 33 32 38 35 36 37 38 1.3781 1.3916 1.5046 1.493 1.3525 1.2936 1.5499 1.0978 1.1015 1.5486 1.0975 1.0992 1.1023 1.4432 1.0993 1.3753 1.413 1.3972 1.3982 1.3924 1.0899 1.3916 1.0897 1.3941 1.092 1.3951 1.0921 1.0919 1.2056 1.2124 4.5454 1.0904 1.3383 1.0913 1.0938 1.3418 1.1041 1.0965 1.1037 1.4014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 26 30 30 31 27 29 29 32 35 35 35 36 36 37 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 29 29 29 30 31 31 31 34 34 34 34 34 34 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 30 31 33 33 29 32 38 38 36 37 38 37 38 38 34 101.0067 125.8277 133.0236 110.6084 136.874 112.5146 101.5317 112.6241 109.8928 113.1494 112.1605 107.4783 106.3792 112.522 109.2938 112.0121 109.0092 107.5718 113.0541 101.9306 112.9697 110.3797 107.8542 110.5942 109.5252 135.7119 114.5646 103.6267 113.2794 127.6702 119.0464 120.4624 119.1622 120.3673 119.5308 119.7864 120.6821 119.4908 119.0418 121.4529 120.4838 119.3446 120.1686 120.5232 119.3675 120.1058 119.5989 120.1803 120.2208 121.9174 116.665 121.4091 47.7701 118.4357 118.1453 123.4098 105.9619 121.6429 127.7618 110.5932 109.2229 109.1508 111.4504 109.0797 107.0338 110.8463 117.8641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 28 26 31 33 30 30 33 33 29 32 35 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 29 29 29 29 29 29 31 31 34 34 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 30 30 30 31 31 31 31 38 38 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 30 30 29 27 27 32 38 32 38 34 34 31 31 -2.0523 -176.4481 174.0821 -0.3138 2.1245 -178.6211 -173.5876 5.6668 -175.3122 3.6416 -0.5058 178.4481 15.9269 137.2396 -102.9697 -164.7748 -43.4622 76.3286 -179.0878 -3.3875 1.4315 177.1317 -179.3404 -0.0514 -21.8712 -144.8815 95.6834 -142.8166 94.173 -25.262 95.3914 -27.619 -147.0541 -98.2982 20.1749 138.8623 25.0316 143.5046 -97.808 143.9586 -97.5684 21.119 163.3145 -10.8773 -76.3232 109.485 42.9509 -131.2409 -1.3672 179.3079 40.4554 -140.5798 -140.328 38.6368 179.6878 -0.0084 0.7356 -178.9606 -179.155 2.2055 -0.1892 -178.8288 -0.724 179.9041 178.9694 -0.4025 -0.3761 -179.7001 178.2297 -1.0943 0.1664 -179.8088 179.5331 -0.442 0.3888 -179.6361 179.7079 -0.317 78.6822 -100.2224 -97.6947 -35.2889 145.7801 0.6165 -179.9788 179.4873 -1.108 -4.0413 175.4173 62.0016 -178.6345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0341973691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.98029999999997 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3.302372 4.238821 4.083978 3.123928 2.841872 5.013850 5.950106 5.400111 7.038971 6.042673 6.588113 5.009681 7.324335 7.858153 7.120856 8.308365 3.840281 4.545366 3.888031 1.090408 0.000000 3.456009 3.470987 4.302779 4.522390 4.381871 4.199436 5.314189 5.603912 5.407750 3.584167 3.299489 3.253005 4.115615 4.264498 3.800832 4.975630 3.719253 5.858018 5.428823 4.847955 3.140379 5.811655 6.824343 5.215141 6.750521 4.174999 4.577482 4.781279 1.338332 2.090432 0.000000 3.210668 3.883881 4.960052 5.123776 4.660555 5.033002 5.912073 6.213013 5.590028 3.741857 3.553167 3.070292 4.837101 4.461095 3.346275 4.332435 3.362096 5.128714 4.791630 4.351675 3.076613 5.144067 6.034874 4.816105 6.054849 3.624037 3.783935 4.346617 2.126890 2.431590 1.093848 0.000000 4.329816 3.538867 3.584061 3.427166 3.877148 3.255617 4.675848 4.345636 4.975319 3.736951 4.021674 4.452181 2.615657 3.719009 5.434382 6.639676 5.513952 7.705784 6.898766 6.768897 4.801666 7.768999 8.656770 7.117889 8.755241 5.159609 5.927059 5.356344 1.091286 1.871500 2.142525 3.115950 0.000000 4.963065 3.887004 4.212446 4.953788 5.464521 3.565002 5.080688 5.904061 6.481624 4.701745 3.591013 4.302060 4.527905 5.676182 4.796302 6.176006 4.249946 6.944243 6.794156 5.317455 3.228144 6.586847 8.016298 5.347666 7.456660 6.091858 6.576393 6.739719 2.823294 3.909425 2.349900 3.283916 2.610485 0.000000 5.655626 4.608613 4.725822 5.220879 5.838285 3.994971 5.659908 6.112962 6.904874 5.297445 4.526167 5.186651 4.580491 5.903935 5.752079 7.106547 5.247696 7.888502 7.681074 6.279382 4.252336 7.536814 8.946710 6.266487 8.385759 6.672129 7.195424 7.186828 2.815885 3.867486 2.689744 3.694760 2.361713 1.104123 0.000000 5.681249 4.553251 4.888876 5.829710 6.374264 4.176061 5.617239 6.742294 7.343236 5.504380 4.033393 4.806330 5.490442 6.672987 5.072388 6.445434 4.269225 7.052961 7.179378 5.154511 3.182086 6.507761 8.143668 4.989777 7.286777 6.857805 7.246066 7.608239 3.894329 4.972141 3.242491 4.022426 3.698589 1.096450 1.794008 0.000000 4.542119 3.064389 3.180464 4.051263 4.723308 2.475922 4.013495 4.951631 5.693675 4.036325 2.976549 3.938727 3.739744 5.089879 4.683021 6.066353 4.373914 6.984704 6.566271 5.587308 3.418421 6.789227 8.038095 5.763648 7.732614 5.815750 6.458670 6.394526 2.826267 3.859321 2.664978 3.634625 2.443885 1.103653 1.799071 1.792032 0.000000 4.189663 3.770260 4.537306 5.138858 5.241261 4.202483 5.450127 6.195619 6.243423 4.294113 3.277407 3.540089 4.790437 5.330892 3.835941 5.144575 3.307771 5.857990 5.798368 4.348964 2.434200 5.533883 6.907060 4.488647 6.409640 5.128695 5.440711 5.883194 2.406424 3.355169 1.341784 2.007327 2.765027 1.401410 2.077195 2.016529 2.069493 0.000000 C14H19BN3O(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 0 236.98029999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.3069,-1.5136,.5265;-1.5145,-.4943,-1.0475;-2.87,-.307,-1.6446;-3.7803,-.8996,-.5389;-2.8885,-1.8492,.2985;-3.0914,.7447,-1.8681;-2.9443,-.8688,-2.5892;-4.6584,-1.4148,-.9486;-2.9956,-2.9078,.0105;-1.564,-1.3731,-.0205;-.319,-.0488,-1.261;.4394,-.6855,-.3066;-4.1433,-.0874,.1067;-3.0769,-1.7731,1.3788;1.8297,-.438,-.2577;2.7258,-1.4788,-.0007;2.2996,.8579,-.4912;4.0924,-1.2143,.0367;2.3502,-2.4887,.1632;3.6686,1.1058,-.4621;1.5808,1.657,-.6703;4.5698,.0749,-.1948;4.79,-2.0297,.2393;4.0332,2.1198,-.64;5.6427,.2762,-.1673;.0328,-2.3016,1.7624;1.1451,-2.31,2.2273;-.874,-2.9156,2.2826;-2.0138,1.4708,1.6778;-2.2328,.7238,2.4414;-.7348,1.79,1.4468;.0834,1.3146,1.9954;-2.8524,1.9323,1.1537;-1.1704,3.304,-.2968;-1.9045,3.9055,.2673;-.5927,3.9637,-.955;-1.7071,2.561,-.9116;-.2563,2.6757,.5597; 0.5846943 0.2948777 0.2364153 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= 379 379 379 379 379 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= 379 379 379 379 379 MxSgAt= 38 MxSgA2= 38. 1 0.7658 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H H C H H H O 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 1 13 1 1 1 17 0.01006 -0.01439 0.00102 -0.00045 -0.00601 -0.00079 -0.00130 -0.00000 0.00295 0.04233 0.02350 0.08071 0.00009 0.00219 -0.02245 0.01392 0.01598 -0.01008 -0.00114 -0.00963 -0.00097 0.01254 0.00063 0.00057 -0.00098 0.12298 -0.00759 -0.00830 -0.00032 -0.00017 0.00249 -0.00010 0.00002 -0.00037 0.00004 0.00001 0.00006 0.00097 11.31468 -16.17674 1.15218 -0.50287 -6.75181 -3.51815 -5.79979 -0.00866 13.19117 13.67728 7.59361 26.07642 0.38357 9.79048 -25.23559 15.64561 17.96557 -11.32844 -5.07599 -10.82679 -4.31587 14.09792 2.82560 2.52868 -4.38572 176.39567 -33.90543 -37.11318 -0.35463 -0.76217 2.80081 -0.45705 0.10926 -0.42130 0.19010 0.04071 0.28207 -0.58999 4.03736 -5.77226 0.41113 -0.17944 -2.40921 -1.25536 -2.06951 -0.00309 4.70694 4.88040 2.70959 9.30471 0.13687 3.49349 -9.00469 5.58274 6.41056 -4.04227 -1.81124 -3.86327 -1.54001 5.03049 1.00824 0.90230 -1.56493 62.94236 -12.09830 -13.24290 -0.12654 -0.27196 0.99940 -0.16309 0.03899 -0.15033 0.06783 0.01453 0.10065 -0.21052 3.77417 -5.39598 0.38433 -0.16774 -2.25216 -1.17353 -1.93460 -0.00289 4.40010 4.56225 2.53295 8.69816 0.12795 3.26575 -8.41769 5.21881 5.99267 -3.77876 -1.69317 -3.61143 -1.43962 4.70256 0.94252 0.84348 -1.46292 58.83926 -11.30963 -12.37962 -0.11829 -0.25423 0.93425 -0.15246 0.03644 -0.14053 0.06341 0.01358 0.09409 -0.19680 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 -0.090044 0.029942 0.001292 0.003093 0.007804 0.000775 0.000899 0.001877 0.005748 -0.153627 -0.108556 -0.284017 0.001827 0.005001 0.039758 -0.032549 -0.031525 0.020659 0.004736 0.019786 -0.000810 -0.032421 0.002844 0.002143 0.005697 -0.106675 0.008438 -0.005275 -0.005977 -0.002963 -0.005592 0.000910 -0.001833 -0.001613 -0.000989 -0.001166 -0.001992 -0.005440 0.166140 -0.034006 -0.002036 -0.002044 -0.005655 -0.001240 -0.000549 -0.001131 -0.003516 0.207122 0.175351 0.425651 -0.001615 -0.002432 -0.063781 0.055621 0.057429 -0.036130 -0.004920 -0.035170 -0.002917 0.069530 -0.001795 -0.001464 -0.000559 0.067631 -0.002354 0.009690 0.005901 0.005289 0.007161 0.000856 0.005056 0.000683 0.000883 0.000015 0.000516 0.008160 -0.076095 0.004064 0.000744 -0.001049 -0.002149 0.000466 -0.000350 -0.000746 -0.002232 -0.053495 -0.066795 -0.141634 -0.000212 -0.002569 0.024023 -0.023072 -0.025904 0.015471 0.000184 0.015384 0.003726 -0.037108 -0.001049 -0.000679 -0.005137 0.039044 -0.006084 -0.004415 0.000076 -0.002326 -0.001569 -0.001766 -0.003223 0.000930 0.000106 0.001151 0.001475 -0.002720 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 0.029517 0.002414 0.001206 0.000735 -0.000994 0.000424 0.001564 0.000579 0.002103 0.005530 -0.000364 -0.033924 -0.000626 -0.003331 -0.000621 0.000645 -0.009097 -0.000063 -0.001763 0.000740 -0.000609 -0.000288 -0.000137 -0.000123 -0.000012 0.021835 0.016108 -0.015740 0.004900 0.003520 0.003425 0.002491 -0.001827 -0.000811 -0.000540 -0.000402 -0.001869 0.001473 -0.005299 -0.002530 0.002359 0.002722 -0.000015 0.001728 0.001198 0.001001 -0.000765 0.000595 -0.004638 0.011232 0.001967 -0.000110 -0.003015 0.000005 -0.005749 -0.001956 -0.003813 -0.000003 0.000695 -0.000900 -0.001498 0.000446 -0.001144 -0.019235 0.007483 -0.008318 -0.005302 0.000625 -0.002729 -0.001374 0.000813 0.000668 0.000441 0.000478 0.001372 -0.001178 -0.036615 0.040478 0.001424 0.000381 0.000934 0.000596 0.001376 0.000154 -0.000042 -0.194138 -0.113530 -0.304855 -0.000434 0.000171 0.002384 0.034088 0.024027 -0.004281 -0.001893 -0.003521 0.000223 0.000405 -0.000050 0.000061 0.000155 -0.159014 0.000009 0.004189 -0.010983 0.000684 -0.007591 -0.001121 -0.002454 -0.002215 -0.001565 -0.001652 -0.003769 -0.005245 0.9908 -0.0997 0.0919 -0.0758 0.1547 0.985 0.1124 0.9829 -0.1457 -0.0935 -0.0814 0.1749 -12.548 -10.928 23.476 -4.477 -3.899 8.377 -4.185 -3.645 7.831 1 C 13 -0.0378 0.8435 -0.5359 0.6391 0.4326 0.6359 0.7682 -0.3184 -0.5554 -0.0598 0.0291 0.0308 -8.029 3.899 4.129 -2.865 1.391 1.473 -2.678 1.301 1.377 2 C 13 -0.0881 0.939 -0.3325 0.7049 -0.1771 -0.6869 0.7039 0.2949 0.6462 -0.0027 -0.0013 0.004 -0.356 -0.176 0.532 -0.127 -0.063 0.19 -0.119 -0.059 0.177 3 C 13 -0.4371 -0.0574 0.8976 -0.1371 0.9905 -0.0034 0.8889 0.1246 0.4409 -0.0024 -0.0021 0.0045 -0.322 -0.288 0.61 -0.115 -0.103 0.218 -0.107 -0.096 0.203 4 C 13 0.0697 0.9689 -0.2375 0.0256 0.2363 0.9713 0.9972 -0.0738 -0.0083 -0.006 -0.0019 0.0079 -0.799 -0.258 1.057 -0.285 -0.092 0.377 -0.267 -0.086 0.353 5 C 13 0.1556 0.8943 -0.4195 0.6771 -0.4058 -0.6139 0.7192 0.1885 0.6687 -0.0014 -0.001 0.0025 -0.772 -0.559 1.33 -0.275 -0.199 0.475 -0.257 -0.186 0.444 6 H 1 -0.2162 0.8076 -0.5486 -0.6749 0.2824 0.6817 0.7055 0.5177 0.484 -0.0019 -0.001 0.0029 -1.015 -0.515 1.531 -0.362 -0.184 0.546 -0.339 -0.172 0.511 7 H 1 -0.2323 0.9576 0.1704 -0.2713 -0.232 0.9341 0.934 0.1707 0.3137 -0.0012 -0.0011 0.0023 -0.664 -0.574 1.237 -0.237 -0.205 0.442 -0.221 -0.191 0.413 8 H 1 -0.2162 0.9738 -0.071 0.0715 0.0883 0.9935 0.9737 0.2097 -0.0887 -0.004 -0.0023 0.0063 -2.123 -1.222 3.345 -0.758 -0.436 1.194 -0.708 -0.408 1.116 9 H 1 -0.5147 0.4078 0.7542 0.8573 0.2347 0.4582 0.0099 0.8824 -0.4704 -0.1589 -0.1518 0.3107 -6.128 -5.854 11.982 -2.186 -2.089 4.275 -2.044 -1.953 3.997 10 N 14 0.5777 0.298 0.7599 0.8162 -0.2157 -0.5359 0.0042 0.9299 -0.3678 -0.1148 -0.1054 0.2203 -4.429 -4.066 8.495 -1.58 -1.451 3.031 -1.477 -1.356 2.834 11 N 14 0.9645 0.1414 0.223 -0.2607 0.3752 0.8895 -0.0421 0.9161 -0.3988 -0.2864 -0.2735 0.5599 -11.046 -10.549 21.594 -3.941 -3.764 7.705 -3.684 -3.519 7.203 12 N 14 0.0636 0.9786 0.1959 -0.5342 -0.1324 0.8349 0.8429 -0.1578 0.5144 -0.0017 -0.0014 0.0031 -0.93 -0.748 1.678 -0.332 -0.267 0.599 -0.31 -0.249 0.56 13 H 1 0.3538 0.9295 -0.1043 0.0545 0.0909 0.9944 0.9337 -0.3575 -0.0185 -0.0037 -0.0026 0.0063 -1.985 -1.365 3.35 -0.708 -0.487 1.195 -0.662 -0.455 1.117 14 H 1 0.0052 0.9996 -0.0269 0.1835 0.0255 0.9827 0.983 -0.0101 -0.1833 -0.0638 0.0235 0.0403 -8.568 3.156 5.411 -3.057 1.126 1.931 -2.858 1.053 1.805 15 C 13 0.0679 -0.349 0.9347 0.9977 0.0181 -0.0657 0.006 0.937 0.3494 -0.0358 -0.0325 0.0683 -4.804 -4.366 9.17 -1.714 -1.558 3.272 -1.602 -1.456 3.059 16 C 13 0.7187 -0.1071 0.687 0.6871 0.26 -0.6784 -0.106 0.9596 0.2605 -0.0357 -0.0293 0.065 -4.786 -3.931 8.716 -1.708 -1.403 3.11 -1.596 -1.311 2.907 17 C 13 0.0039 0.9966 0.0823 0.3321 -0.0789 0.9399 0.9432 0.0236 -0.3313 -0.0365 0.0151 0.0213 -4.896 2.032 2.864 -1.747 0.725 1.022 -1.633 0.678 0.955 18 C 13 0.2788 0.8676 0.4118 0.3942 -0.4944 0.7747 0.8757 -0.0536 -0.4798 -0.0064 -5.0E-4 0.0069 -3.407 -0.292 3.699 -1.216 -0.104 1.32 -1.136 -0.098 1.234 19 H 1 -0.0134 0.9975 0.0691 0.0131 -0.0689 0.9975 0.9998 0.0142 -0.0121 -0.0354 0.0156 0.0198 -4.754 2.097 2.656 -1.696 0.748 0.948 -1.586 0.699 0.886 20 C 13 0.2728 0.9602 -0.0592 0.951 -0.2785 -0.1343 0.1455 0.0196 0.9892 -0.0031 -7.0E-4 0.0038 -1.656 -0.389 2.045 -0.591 -0.139 0.73 -0.552 -0.13 0.682 21 H 1 0.1821 -0.0032 0.9833 0.9833 0.0035 -0.1821 -0.0029 1.0 0.0038 -0.0373 -0.0323 0.0695 -5.002 -4.328 9.331 -1.785 -1.544 3.329 -1.669 -1.444 3.112 22 C 13 0.123 0.9469 0.2971 0.298 -0.3208 0.8991 0.9466 -0.0221 -0.3216 -0.0018 -0.0015 0.0034 -0.976 -0.815 1.791 -0.348 -0.291 0.639 -0.325 -0.272 0.597 23 H 1 0.0463 0.9937 -0.1024 -0.1475 0.1082 0.9831 0.988 -0.0304 0.1516 -0.0015 -7.0E-4 0.0022 -0.787 -0.394 1.182 -0.281 -0.141 0.422 -0.263 -0.132 0.394 24 H 1 0.1038 -0.0325 0.9941 0.0077 0.9995 0.0319 0.9946 -0.0044 -0.1039 -0.0053 -6.0E-4 0.0058 -2.808 -0.296 3.103 -1.002 -0.106 1.107 -0.936 -0.099 1.035 25 H 1 0.9813 -0.1807 -0.0664 0.1702 0.6533 0.7377 0.0899 0.7352 -0.6719 -0.1094 -0.1062 0.2156 -18.73 -18.187 36.917 -6.683 -6.49 13.173 -6.248 -6.067 12.314 26 B 11 -0.5834 0.6848 0.4366 0.0884 -0.4808 0.8723 0.8073 0.5475 0.22 -0.0161 -0.0053 0.0214 -8.574 -2.844 11.419 -3.06 -1.015 4.074 -2.86 -0.949 3.809 27 H 1 0.8192 0.4169 0.3938 -0.1872 -0.4547 0.8708 -0.5421 0.7871 0.2944 -0.0173 -0.0048 0.0221 -9.222 -2.568 11.79 -3.291 -0.916 4.207 -3.076 -0.857 3.933 28 H 1 0.654 0.2907 0.6984 0.6939 -0.5983 -0.4008 0.3013 0.7467 -0.593 -0.0095 -0.0071 0.0166 -1.27 -0.958 2.228 -0.453 -0.342 0.795 -0.423 -0.32 0.743 29 C 13 0.928 -0.3271 -0.1785 0.1354 -0.1502 0.9793 0.3471 0.933 0.0951 -0.0043 -0.0023 0.0067 -2.307 -1.251 3.558 -0.823 -0.446 1.269 -0.77 -0.417 1.187 30 H 1 0.8337 0.0904 0.5448 -0.5011 0.5383 0.6776 0.232 0.8379 -0.4941 -0.007 -0.0056 0.0126 -0.94 -0.749 1.689 -0.335 -0.267 0.603 -0.314 -0.25 0.563 31 C 13 0.3549 0.0507 0.9335 -0.636 0.745 0.2013 0.6853 0.6651 -0.2966 -0.0023 -0.0016 0.0039 -1.254 -0.839 2.093 -0.447 -0.299 0.747 -0.418 -0.28 0.698 32 H 1 -0.1732 0.2261 0.9586 0.9555 0.2745 0.1079 -0.2388 0.9346 -0.2636 -0.0039 -0.0023 0.0062 -2.107 -1.209 3.316 -0.752 -0.431 1.183 -0.703 -0.403 1.106 33 H 1 0.9427 0.3315 0.0374 -0.2594 0.658 0.707 0.2098 -0.6762 0.7063 -0.0019 -0.0014 0.0032 -0.251 -0.185 0.436 -0.09 -0.066 0.156 -0.084 -0.062 0.145 34 C 13 0.8714 -0.1323 -0.4724 0.4433 0.6247 0.6428 -0.21 0.7696 -0.603 -0.0011 -0.0011 0.0023 -0.611 -0.593 1.204 -0.218 -0.212 0.43 -0.204 -0.198 0.402 35 H 1 0.9215 0.3807 0.077 -0.3491 0.7247 0.594 0.1703 -0.5743 0.8007 -0.0013 -0.0011 0.0024 -0.69 -0.611 1.301 -0.246 -0.218 0.464 -0.23 -0.204 0.434 36 H 1 0.6337 0.6831 0.3631 0.7168 -0.3419 -0.6077 0.291 -0.6453 0.7063 -0.0032 -0.0023 0.0055 -1.718 -1.208 2.926 -0.613 -0.431 1.044 -0.573 -0.403 0.976 37 H 1 -1.72876456e+00 -1.13267147e+00 -1.01474476e+00 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 6 6 6 6 6 1 1 1 1 7 7 7 1 1 6 6 6 6 1 6 1 6 1 1 1 5 1 1 6 1 6 1 1 6 1 1 1 8 -0.023336300 -0.065482538 -0.100445346 -0.011981070 -0.005971790 -0.012195880 -0.000773542 0.002141039 -0.003994937 -0.000614966 0.003176611 -0.006458618 -0.021214582 0.003612042 0.004340795 0.000595650 0.000511266 0.000082946 0.001192954 -0.001026776 0.001233580 -0.002278104 -0.001562897 0.001509710 0.004080010 -0.000071589 -0.003969976 0.060183248 0.013387231 0.039958623 0.020416891 0.008486600 0.013379880 -0.087377409 0.008255985 0.028585978 0.001437785 -0.003819818 0.002847293 0.003187721 -0.001817831 -0.000306174 0.058403334 0.001040765 -0.002831193 -0.004064769 -0.005237716 -0.007733426 -0.014103690 -0.000848590 0.004316698 0.003759817 -0.000767372 -0.004623124 -0.000323451 0.001435774 0.002254223 0.012775022 -0.000329110 0.000773787 0.000723661 0.000671189 -0.000462155 -0.007960241 0.001561251 0.001741275 -0.000452596 0.000681073 0.000410445 -0.002477702 0.000000456 0.002068221 -0.000369394 -0.000112086 0.000074047 0.029341622 0.119873829 0.039907799 -0.041085754 -0.037705095 0.002277316 0.021401370 -0.046771262 0.002005958 -0.125745495 -0.009510552 0.199385598 -0.019100045 0.032148631 -0.083315455 0.094903362 -0.017762963 -0.063909940 -0.001620912 -0.010383142 0.000954399 0.064733637 0.042647827 -0.019791154 0.011742138 0.003056958 0.007216945 -0.003190990 -0.001111993 -0.001106135 0.000144126 -0.002585941 -0.005551099 -0.001498182 0.003940806 -0.003228506 -0.019453155 -0.033750275 -0.035402399 0.199385598 0.035548225 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7632 0.7595 0.7589 0.7586 0.7588 0.7588 0.7593 0.7594 0.7589 0.7585 0.7589 0.7591 0.7592 0.7590 0.7591 0.7593 0.7594 0.7592 0.7594 0.7595 0.7595 0.7599 0.7598 0.7599 0.7652 0.7603 0.7599 0.7601 0.7600 0.7599 0.7600 0.7599 0.7599 0.7599 0.7598 0.7596 0.7594 0.7593 0.7592 0.7587 0.7584 0.7584 0.7585 0.7588 0.7589 0.7586 0.7586 0.7586 0.7586 0.7586 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 0.7585 open 1 1 1 -808.343823012325 -808.343823746073 -0.000000733748 -808.343823800579 -0.000000054506 -808.343823803646 -0.000000003067 -808.343823804946 -0.000000001300 -808.343823805035 -0.000000000089 -808.343823805062 -0.000000000027 -808.343823805056 0.000000000006 -808.343823805 8 0.7585 7.996828159968e+02 -4.762298635629e+03 1.710007067071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565610 LenY= 1572420769 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. 0.7585 (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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H H C H H H O 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 1 13 1 1 1 17 -0.01382 -0.01507 0.00101 -0.00044 -0.00631 -0.00074 -0.00129 0.00003 0.00282 0.04199 0.02064 0.07014 0.00008 0.00190 -0.01614 0.00801 0.01045 -0.00570 -0.00065 -0.00512 -0.00057 0.00669 0.00043 0.00032 -0.00051 0.04555 -0.00606 -0.00602 0.00099 0.00004 0.00118 0.00003 -0.00000 0.00086 0.00000 0.00001 0.00001 -0.00004 -15.54186 -16.94061 1.12991 -0.49551 -7.09098 -3.30225 -5.78451 0.12645 12.58819 13.56654 6.66901 22.66387 0.37590 8.49243 -18.14184 9.00481 11.74606 -6.40871 -2.88894 -5.75050 -2.56316 7.52564 1.92252 1.44761 -2.25798 65.33594 -27.08078 -26.91889 1.11784 0.17876 1.32553 0.14319 -0.01835 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -808.3438238 0.758548 0. 0.750051 8.552E-9 3.653E-6 12.2066179,-5.7692879,-6.43733,1.0983972,1.3533611,-4.1325719 C01 [X(C14H19B1N3O1)] -1.5662085 -0.2135332 -1.1673149 0.000000956 -0.000003473 -0.000002390 -0.000002778 -0.000002831 0.000001014 -0.000000415 0.000003928 0.000002837 -0.000002104 -0.000001337 0.000000792 -0.000001913 0.000004928 0.000001082 -0.000002137 0.000000060 -0.000000256 -0.000000831 0.000000547 0.000000398 -0.000001092 0.000002389 0.000000874 0.000000207 0.000000978 -0.000000913 0.000001451 0.000000804 0.000002142 -0.000000834 0.000007622 -0.000001455 0.000003214 0.000002234 0.000004847 0.000002504 0.000000715 0.000000415 0.000000077 0.000001114 0.000000321 -0.000003182 -0.000007115 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 108 C1[X(C14H19BN3O)] 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 0 236.98029999999997 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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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_OMe_a.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 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 27 29 29 29 31 31 34 34 34 34 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 30 31 33 32 38 35 36 37 38 1.3781 1.3916 1.5046 1.493 1.3525 1.2936 1.5499 1.0978 1.1015 1.5486 1.0975 1.0992 1.1023 1.4432 1.0993 1.3753 1.413 1.3972 1.3982 1.3924 1.0899 1.3916 1.0897 1.3941 1.092 1.3951 1.0921 1.0919 1.2056 1.2124 4.5454 1.0904 1.3383 1.0913 1.0938 1.3418 1.1041 1.0965 1.1037 1.4014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 27 26 30 30 31 27 29 29 32 35 35 35 36 36 37 31 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 29 29 29 30 31 31 31 34 34 34 34 34 34 38 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 30 31 33 33 29 32 38 38 36 37 38 37 38 38 34 101.0067 125.8277 133.0236 110.6084 136.874 112.5146 101.5317 112.6241 109.8928 113.1494 112.1605 107.4783 106.3792 112.522 109.2938 112.0121 109.0092 107.5718 113.0541 101.9306 112.9697 110.3797 107.8542 110.5942 109.5252 135.7119 114.5646 103.6267 113.2794 127.6702 119.0464 120.4624 119.1622 120.3673 119.5308 119.7864 120.6821 119.4908 119.0418 121.4529 120.4838 119.3446 120.1686 120.5232 119.3675 120.1058 119.5989 120.1803 120.2208 121.9174 116.665 121.4091 47.7701 118.4357 118.1453 123.4098 105.9619 121.6429 127.7618 110.5932 109.2229 109.1508 111.4504 109.0797 107.0338 110.8463 117.8641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 26 26 10 10 26 26 10 10 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 28 26 31 33 30 30 33 33 29 32 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 27 29 29 29 29 29 29 31 31 34 34 34 10 10 10 10 12 12 12 12 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 30 30 30 31 31 31 31 38 38 38 38 38 2 5 2 5 11 15 11 15 27 28 27 28 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 30 30 29 27 27 32 38 32 38 34 34 31 31 31 -2.0523 -176.4481 174.0821 -0.3138 2.1245 -178.6211 -173.5876 5.6668 -175.3122 3.6416 -0.5058 178.4481 15.9269 137.2396 -102.9697 -164.7748 -43.4622 76.3286 -179.0878 -3.3875 1.4315 177.1317 -179.3404 -0.0514 -21.8712 -144.8815 95.6834 -142.8166 94.173 -25.262 95.3914 -27.619 -147.0541 -98.2982 20.1749 138.8623 25.0316 143.5046 -97.808 143.9586 -97.5684 21.119 163.3145 -10.8773 -76.3232 109.485 42.9509 -131.2409 -1.3672 179.3079 40.4554 -140.5798 -140.328 38.6368 179.6878 -0.0084 0.7356 -178.9606 -179.155 2.2055 -0.1892 -178.8288 -0.724 179.9041 178.9694 -0.4025 -0.3761 -179.7001 178.2297 -1.0943 0.1664 -179.8088 179.5331 -0.442 0.3888 -179.6361 179.7079 -0.317 78.6822 -100.2224 -97.6947 -35.2889 145.7801 0.6165 -179.9788 179.4873 -1.108 -4.0413 175.4173 62.0016 -178.6345 -59.7861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00148 0.00363 0.00494 0.00572 0.00660 0.00791 0.00945 0.00965 0.01162 0.01616 0.01792 0.01837 0.01922 0.01979 0.02015 0.02243 0.02395 0.02407 0.02520 0.02609 0.02751 0.02923 0.03001 0.03040 0.03172 0.03591 0.04037 0.04190 0.04368 0.04532 0.04678 0.05596 0.05936 0.06303 0.06576 0.07196 0.07815 0.08340 0.08502 0.08640 0.09067 0.09709 0.09974 0.10086 0.10987 0.11453 0.11585 0.11828 0.12207 0.12537 0.13297 0.13843 0.14843 0.17975 0.18560 0.18812 0.18933 0.19198 0.19646 0.20849 0.22326 0.22686 0.22992 0.23377 0.23902 0.24574 0.25159 0.27383 0.27900 0.30291 0.30684 0.30807 0.32370 0.33104 0.33353 0.33398 0.33628 0.34049 0.34268 0.34533 0.34979 0.35064 0.35386 0.36370 0.36389 0.36498 0.36604 0.36714 0.36968 0.37053 0.37182 0.37397 0.38461 0.41163 0.41437 0.43447 0.44523 0.46851 0.49302 0.49515 0.50466 0.51355 0.53538 0.62319 0.64348 0.78999 1.01996 Angle between quadratic step and forces= 74.40 degrees. 1 2 0.00081121 0.00000095 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60428 2.62979 2.84335 2.82136 2.55593 2.44459 2.92892 2.07447 2.08151 2.92642 2.07393 2.07720 2.08304 2.72717 2.07734 2.59895 2.67012 2.64041 2.64214 2.63132 2.05958 2.62966 2.05917 2.63449 2.06366 2.63627 2.06384 2.06346 2.27821 2.29117 8.58950 2.06057 2.52908 2.06223 2.06707 2.53560 2.08649 2.07199 2.08560 2.64828 1.76290 2.19611 2.32170 1.93048 2.38890 1.96375 1.77206 1.96566 1.91799 1.97483 1.95757 1.87585 1.85667 1.96388 1.90754 1.95498 1.90257 1.87748 1.97317 1.77903 1.97169 1.92649 1.88241 1.93023 1.91157 2.36862 1.99953 1.80863 1.97710 2.22826 2.07775 2.10247 2.07977 2.10080 2.08621 2.09067 2.10630 2.08551 2.07767 2.11975 2.10284 2.08296 2.09734 2.10353 2.08336 2.09624 2.08740 2.09754 2.09825 2.12786 2.03619 2.11899 0.83375 2.06709 2.06202 2.15391 1.84938 2.12307 2.22986 1.93021 1.90630 1.90504 1.94518 1.90380 1.86809 1.93463 2.05712 -0.03582 -3.07960 3.03831 -0.00548 0.03708 -3.11753 -3.02968 0.09890 -3.05978 0.06356 -0.00883 3.11451 0.27798 2.39528 -1.79716 -2.87586 -0.75856 1.33218 -3.12567 -0.05912 0.02498 3.09153 -3.13008 -0.00090 -0.38172 -2.52866 1.66999 -2.49262 1.64363 -0.44091 1.66489 -0.48204 -2.56658 -1.71563 0.35212 2.42360 0.43688 2.50463 -1.70707 2.51255 -1.70289 0.36860 2.85038 -0.18984 -1.33209 1.91087 0.74964 -2.29059 -0.02386 3.12951 0.70608 -2.45358 -2.44919 0.67434 3.13614 -0.00015 0.01284 -3.12345 -3.12684 0.03849 -0.00330 -3.12115 -0.01264 3.13992 3.12361 -0.00702 -0.00656 -3.13636 3.11070 -0.01910 0.00290 -3.13825 3.13344 -0.00771 0.00679 -3.13524 3.13649 -0.00553 1.37326 -1.74921 -1.70509 -0.61591 2.54434 0.01076 -3.14122 3.13264 -0.01934 -0.07053 3.06161 1.08213 -3.11776 -1.04346 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.03845 -0.00337 -3.12115 -0.01263 3.13991 3.12362 -0.00702 -0.00653 -3.13633 3.11066 -0.01914 0.00287 -3.13828 3.13342 -0.00773 0.00680 -3.13523 3.13652 -0.00551 1.37358 -1.74876 -1.70453 -0.61579 2.54480 0.01107 -3.14087 3.13260 -0.01934 -0.07024 3.06194 1.08200 -3.11789 -1.04363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004567 0.000812 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.623567e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 380 A 361 A 361 608 380 69 68 1444.2978210662 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 -0.0328923100 0.000000 2.230373 0.000000 3.569178 1.492998 0.000000 3.684616 2.357220 1.549919 0.000000 2.613298 2.352653 2.480740 1.548594 0.000000 4.311299 2.166815 1.097762 2.223759 3.385771 0.000000 4.132706 2.135755 1.101486 2.214374 3.050077 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1.394113 3.409844 1.395055 3.415135 0.000000 5.130957 6.615128 8.074182 8.679387 7.680814 8.617094 8.316714 9.542607 7.838319 6.393070 5.681234 4.586092 9.142939 7.953157 3.397604 2.149839 3.882467 1.092043 2.483794 3.402999 4.971703 2.160161 0.000000 5.779097 6.146282 7.386027 8.377181 8.033864 7.359285 7.836877 9.387900 8.666240 6.626650 4.902009 4.571246 8.501990 8.353681 3.397674 3.881703 2.149375 3.402526 4.971473 1.092140 2.495899 2.160420 4.308553 0.000000 6.251520 7.252146 8.659587 9.503266 8.804235 8.910432 8.995148 10.468139 9.208111 7.394418 6.069831 5.293222 9.796523 9.089636 3.880367 3.408184 3.408698 2.160198 4.312118 2.161476 4.319547 1.091938 2.491868 2.492486 0.000000 1.504638 3.681845 4.900267 4.669192 3.298771 5.676396 5.463775 5.490347 3.550819 2.567239 3.786836 2.656667 5.008441 3.177620 3.283606 3.322305 4.494386 4.543151 2.821730 5.456881 4.897415 5.482914 5.002396 6.428293 6.468301 0.000000 2.373902 4.592872 5.926627 5.822416 4.494750 6.637135 6.480691 6.676002 4.734739 3.642758 4.407380 3.091546 6.115921 4.339831 3.185542 2.855431 4.331100 3.832175 2.396740 5.026740 4.931788 4.825185 4.161185 6.015371 5.714025 1.205576 0.000000 2.317609 4.166780 5.119700 4.524498 3.021906 5.961767 5.675373 5.197555 3.108672 2.856490 4.591724 3.660923 4.839573 2.641001 4.461064 4.498546 5.657312 5.709987 3.881931 6.658856 5.971101 6.686987 6.086127 7.614276 7.658778 1.212436 2.108771 0.000000 3.625710 3.396778 3.864223 3.694975 3.699968 3.776517 4.954448 4.713669 4.787046 3.342850 3.717303 3.821820 3.070977 3.426717 4.707686 5.829418 4.866854 6.869419 6.084067 6.082996 4.297615 6.985635 7.785530 6.508462 7.965774 4.292710 4.957347 4.572225 0.000000 3.518832 3.764572 4.261945 3.729916 3.412087 4.394278 5.324413 4.685039 4.436198 3.302372 4.238821 4.083978 3.123928 2.841872 5.013850 5.950106 5.400111 7.038971 6.042673 6.588113 5.009681 7.324335 7.858153 7.120856 8.308365 3.840281 4.545366 3.888031 1.090408 0.000000 3.456009 3.470987 4.302779 4.522390 4.381871 4.199436 5.314189 5.603912 5.407750 3.584167 3.299489 3.253005 4.115615 4.264498 3.800832 4.975630 3.719253 5.858018 5.428823 4.847955 3.140379 5.811655 6.824343 5.215141 6.750521 4.174999 4.577482 4.781279 1.338332 2.090432 0.000000 3.210668 3.883881 4.960052 5.123776 4.660555 5.033002 5.912073 6.213013 5.590028 3.741857 3.553167 3.070292 4.837101 4.461095 3.346275 4.332435 3.362096 5.128714 4.791630 4.351675 3.076613 5.144067 6.034874 4.816105 6.054849 3.624037 3.783935 4.346617 2.126890 2.431590 1.093848 0.000000 4.329816 3.538867 3.584061 3.427166 3.877148 3.255617 4.675848 4.345636 4.975319 3.736951 4.021674 4.452181 2.615657 3.719009 5.434382 6.639676 5.513952 7.705784 6.898766 6.768897 4.801666 7.768999 8.656770 7.117889 8.755241 5.159609 5.927059 5.356344 1.091286 1.871500 2.142525 3.115950 0.000000 4.963065 3.887004 4.212446 4.953788 5.464521 3.565002 5.080688 5.904061 6.481624 4.701745 3.591013 4.302060 4.527905 5.676182 4.796302 6.176006 4.249946 6.944243 6.794156 5.317455 3.228144 6.586847 8.016298 5.347666 7.456660 6.091858 6.576393 6.739719 2.823294 3.909425 2.349900 3.283916 2.610485 0.000000 5.655626 4.608613 4.725822 5.220879 5.838285 3.994971 5.659908 6.112962 6.904874 5.297445 4.526167 5.186651 4.580491 5.903935 5.752079 7.106547 5.247696 7.888502 7.681074 6.279382 4.252336 7.536814 8.946710 6.266487 8.385759 6.672129 7.195424 7.186828 2.815885 3.867486 2.689744 3.694760 2.361713 1.104123 0.000000 5.681249 4.553251 4.888876 5.829710 6.374264 4.176061 5.617239 6.742294 7.343236 5.504380 4.033393 4.806330 5.490442 6.672987 5.072388 6.445434 4.269225 7.052961 7.179378 5.154511 3.182086 6.507761 8.143668 4.989777 7.286777 6.857805 7.246066 7.608239 3.894329 4.972141 3.242491 4.022426 3.698589 1.096450 1.794008 0.000000 4.542119 3.064389 3.180464 4.051263 4.723308 2.475922 4.013495 4.951631 5.693675 4.036325 2.976549 3.938727 3.739744 5.089879 4.683021 6.066353 4.373914 6.984704 6.566271 5.587308 3.418421 6.789227 8.038095 5.763648 7.732614 5.815750 6.458670 6.394526 2.826267 3.859321 2.664978 3.634625 2.443885 1.103653 1.799071 1.792032 0.000000 4.189663 3.770260 4.537306 5.138858 5.241261 4.202483 5.450127 6.195619 6.243423 4.294113 3.277407 3.540089 4.790437 5.330892 3.835941 5.144575 3.307771 5.857990 5.798368 4.348964 2.434200 5.533883 6.907060 4.488647 6.409640 5.128695 5.440711 5.883194 2.406424 3.355169 1.341784 2.007327 2.765027 1.401410 2.077195 2.016529 2.069493 0.000000 C14H19BN3O(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 0 236.98029999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.3069,-1.5136,.5265;-1.5145,-.4943,-1.0475;-2.87,-.307,-1.6446;-3.7803,-.8996,-.5389;-2.8885,-1.8492,.2985;-3.0914,.7447,-1.8681;-2.9443,-.8688,-2.5892;-4.6584,-1.4148,-.9486;-2.9956,-2.9078,.0105;-1.564,-1.3731,-.0205;-.319,-.0488,-1.261;.4394,-.6855,-.3066;-4.1433,-.0874,.1067;-3.0769,-1.7731,1.3788;1.8297,-.438,-.2577;2.7258,-1.4788,-.0007;2.2996,.8579,-.4912;4.0924,-1.2143,.0367;2.3502,-2.4887,.1632;3.6686,1.1058,-.4621;1.5808,1.657,-.6703;4.5698,.0749,-.1948;4.79,-2.0297,.2393;4.0332,2.1198,-.64;5.6427,.2762,-.1673;.0328,-2.3016,1.7624;1.1451,-2.31,2.2273;-.874,-2.9156,2.2826;-2.0138,1.4708,1.6778;-2.2328,.7238,2.4414;-.7348,1.79,1.4468;.0834,1.3146,1.9954;-2.8524,1.9323,1.1537;-1.1704,3.304,-.2968;-1.9045,3.9055,.2673;-.5927,3.9637,-.955;-1.7071,2.561,-.9116;-.2563,2.6757,.5597; 0.5846943 0.2948777 0.2364153 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= 379 379 379 379 379 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -808.343823805041 -808.343823805 1 0.7585 7.996828166049e+02 -4.762298636437e+03 1.710007067271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565610 LenY= 1572420769 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. 0.7585 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. 11458 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= 4.01D-14 1.00D-09 XBig12= 2.25D+02 4.00D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 2.29D+01 7.38D-01. 114 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 6.88D-01 1.63D-01. 114 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 1.31D-02 1.41D-02. 114 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 1.35D-04 8.87D-04. 114 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 1.37D-06 1.25D-04. 114 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 1.26D-08 8.07D-06. 60 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 1.13D-10 7.21D-07. 12 vectors produced by pass 8 Test12= 4.01D-14 1.00D-09 XBig12= 9.12D-13 6.64D-08. 3 vectors produced by pass 9 Test12= 4.01D-14 1.00D-09 XBig12= 7.71D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 873 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.39 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -808.3438238 0.758548 0. 0.750051 4.004E-9 3.651E-6 0.3163683 0.3350264 -808.0087974 -808.0078532 -808.0767058 12.206612,-5.7692871,-6.4373249,1.0983933,1.3533619,-4.1325694 C01 [X(C14H19B1N3O1)] -1.5662094 -0.2135332 -1.1673147 0.515629 0.0129387 0.0572844 0.1267307 0.0730246 0.1621392 0.0020181 0.2132316 0.7678953 0.5019186 0.077852 0.114754 0.026115 0.1596647 0.1046793 -0.1927964 0.0866973 0.5504566 -0.0096826 0.0003968 -0.0031151 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-0.1092045 0.0734822 -0.0954824 0.0742899 0.0021555 -0.0213593 -0.0012593 0.0192693 0.0083722 0.0954834 0.0142527 0.0778719 -0.0394794 0.0382056 -0.0191596 -0.0589411 -0.0129228 -0.0865698 -0.0508063 -0.0638652 -0.0581393 -0.0188107 0.0431307 0.0455701 0.0071041 -0.6511637 0.0759965 -0.015511 0.1018713 -0.3577604 -0.0819769 0.3376297 -0.1086546 -1.3204251 244.6005985|-6.8043779|123.6766962|-5.9681868|-6.7143257|196.9041989 0.000001062 -0.000003468 -0.000002356 -0.000002724 -0.000002851 0.000000903 -0.000000419 0.000003933 0.000002859 -0.000002113 -0.000001342 0.000000784 -0.000001973 0.000004941 0.000001089 -0.000002135 0.000000060 -0.000000256 -0.000000830 0.000000550 0.000000399 -0.000001087 0.000002390 0.000000876 0.000000206 0.000000965 -0.000000906 0.000001391 0.000000793 0.000002156 -0.000000857 0.000007637 -0.000001404 0.000003263 0.000002220 0.000004794 0.000002505 0.000000715 0.000000417 0.000000078 0.000001127 0.000000327 -0.000003241 -0.000007114 0.000001411 -0.000003890 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.4398,-.4096,1.5481;-1.6105,-.8699,-.2936;-2.9683,-1.0385,-.8912;-3.867,-.3949,.1952;-3.0528,-.429,1.512;-3.0615,-.5533,-1.8714;-3.1864,-2.1092,-1.03;-4.8342,-.9037,.2963;-3.3225,-1.2756,2.1645;-1.703,-.5805,1.0243;-.3846,-.9385,-.7009;.3486,-.6743,.4323;-4.0691,.6515,-.0737;-3.15,.4943,2.1005;1.7593,-.6819,.354;2.5233,-1.2288,1.3883;2.3815,-.155,-.7818;3.9121,-1.232,1.2879;2.0278,-1.6523,2.2617;3.7698,-.1751,-.8739;1.7659,.2836,-1.5667;4.5408,-.7085,.1592;4.5062,-1.6588,2.0988;4.2539,.2415,-1.7599;5.6302,-.7164,.0843;-.1203,.0445,2.9466;1.0117,.2502,3.3069;-1.0613,.2134,3.6922;-1.6401,2.5257,-.2095;-1.9015,2.7103,.8328;-.35,2.356,-.5225;.4344,2.3887,.2391;-2.4447,2.5067,-.9465;-.7034,1.9503,-2.81;-1.3066,2.8582,-2.9857;-.0915,1.7462,-3.6967;-1.3788,1.0955,-2.6332;.1776,2.1207,-1.7336; Gaussian 16 14-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H19BN3O)] 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 0 236.98029999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.4398,-.4096,1.5481;-1.6105,-.8699,-.2936;-2.9683,-1.0385,-.8912;-3.867,-.3949,.1952;-3.0528,-.429,1.512;-3.0615,-.5533,-1.8714;-3.1864,-2.1092,-1.03;-4.8342,-.9037,.2963;-3.3225,-1.2756,2.1645;-1.703,-.5805,1.0243;-.3846,-.9385,-.7009;.3486,-.6743,.4323;-4.0691,.6515,-.0737;-3.15,.4943,2.1006;1.7593,-.6819,.354;2.5233,-1.2288,1.3883;2.3815,-.155,-.7818;3.9121,-1.232,1.2879;2.0278,-1.6523,2.2617;3.7698,-.1751,-.8739;1.7659,.2836,-1.5667;4.5408,-.7085,.1592;4.5062,-1.6588,2.0988;4.2539,.2415,-1.7599;5.6302,-.7164,.0843;-.1203,.0445,2.9466;1.0117,.2502,3.3069;-1.0613,.2134,3.6922;-1.6401,2.5257,-.2095;-1.9015,2.7103,.8328;-.35,2.356,-.5225;.4344,2.3887,.2391;-2.4447,2.5067,-.9465;-.7034,1.9503,-2.81;-1.3066,2.8582,-2.9857;-.0915,1.7462,-3.6967;-1.3788,1.0955,-2.6332;.1776,2.1207,-1.7336; chk=39_OMe_a.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 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 12 1 12 1 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 0 1 0 1 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 969 A 855 A 855 1292 969 69 68 1444.2978210662 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 -0.0328923100 0.000000 2.230373 0.000000 3.569178 1.492998 0.000000 3.684616 2.357220 1.549919 0.000000 2.613298 2.352653 2.480740 1.548594 0.000000 4.311299 2.166815 1.097762 2.223759 3.385771 0.000000 4.132706 2.135755 1.101486 2.214374 3.050077 1.773327 0.000000 4.595817 3.277359 2.215808 1.097478 2.208301 2.822131 2.434680 0.000000 3.072376 3.022851 3.085245 2.224889 1.102296 4.108357 3.304292 2.431785 0.000000 1.378128 1.352541 2.340928 2.324835 1.443156 3.198709 2.959356 3.230886 2.098978 0.000000 2.311038 1.293623 2.592633 3.636747 3.503696 2.946932 3.054324 4.560083 4.117650 2.200636 0.000000 1.391626 2.098388 3.589677 4.231475 3.577017 4.117072 4.085733 5.189574 4.103450 2.137330 1.375304 0.000000 4.114407 2.899650 2.176313 1.099207 2.171473 2.387169 3.052153 1.772319 3.046478 2.884820 4.061693 4.640008 0.000000 2.909831 3.156456 3.366469 2.221534 1.099279 4.108771 4.071904 2.836616 1.779465 2.099324 4.189076 4.048233 2.365825 0.000000 2.517217 3.436646 4.901825 5.635904 4.955953 5.311231 5.330335 6.597466 5.427233 3.528087 2.403102 1.412964 5.994313 5.341829 0.000000 3.078375 4.477215 5.948863 6.553953 5.634461 6.501618 6.262820 7.445099 5.897213 4.291149 3.592236 2.439377 7.009443 5.971751 1.397247 0.000000 3.667865 4.084789 5.423338 6.328979 5.904926 5.565213 5.906069 7.334060 6.517012 4.486236 2.876039 2.424174 6.539255 6.271074 1.398159 2.425360 0.000000 4.436547 5.755971 7.219772 7.899935 7.014571 7.685861 7.518643 8.808377 7.287569 5.658885 4.743688 3.706981 8.312706 7.315246 2.410206 1.392435 2.790441 0.000000 2.853520 4.514314 5.939542 6.371827 5.279262 6.647662 6.183165 7.177005 5.364368 4.074145 3.886634 2.668900 6.923457 5.607412 2.157113 1.089882 3.410328 2.162289 0.000000 4.862369 5.455976 6.793234 7.714470 7.232260 6.914094 7.221767 8.713731 7.793831 5.806878 4.227520 3.696036 7.922920 7.561696 2.409744 2.789574 1.391555 2.410595 3.879351 0.000000 3.879158 3.788302 4.961491 5.940890 5.762461 4.908790 5.526126 6.959943 6.499531 4.415119 2.620609 2.631052 6.034171 6.136656 2.149745 3.404805 1.089665 3.879715 4.298054 2.169385 0.000000 5.179313 6.170078 7.589379 8.413761 7.718238 7.870330 7.942639 9.378010 8.134748 6.304779 5.005203 4.201289 8.719785 8.022701 2.788431 2.419083 2.419612 1.394113 3.409844 1.395055 3.415135 0.000000 5.130957 6.615128 8.074182 8.679387 7.680814 8.617094 8.316714 9.542607 7.838319 6.393070 5.681234 4.586092 9.142939 7.953157 3.397604 2.149839 3.882467 1.092043 2.483794 3.402999 4.971703 2.160161 0.000000 5.779097 6.146282 7.386027 8.377181 8.033864 7.359285 7.836877 9.387900 8.666240 6.626650 4.902009 4.571246 8.501990 8.353681 3.397674 3.881703 2.149375 3.402526 4.971473 1.092140 2.495899 2.160420 4.308553 0.000000 6.251520 7.252146 8.659587 9.503266 8.804235 8.910432 8.995148 10.468139 9.208111 7.394418 6.069831 5.293222 9.796523 9.089636 3.880367 3.408184 3.408698 2.160198 4.312118 2.161476 4.319547 1.091938 2.491868 2.492486 0.000000 1.504638 3.681845 4.900267 4.669192 3.298771 5.676396 5.463775 5.490347 3.550819 2.567239 3.786836 2.656667 5.008441 3.177620 3.283606 3.322305 4.494386 4.543151 2.821730 5.456881 4.897415 5.482914 5.002396 6.428293 6.468301 0.000000 2.373902 4.592872 5.926627 5.822416 4.494750 6.637135 6.480691 6.676002 4.734739 3.642758 4.407380 3.091546 6.115921 4.339831 3.185542 2.855431 4.331100 3.832175 2.396740 5.026740 4.931788 4.825185 4.161185 6.015371 5.714025 1.205576 0.000000 2.317609 4.166780 5.119700 4.524498 3.021906 5.961767 5.675373 5.197555 3.108672 2.856490 4.591724 3.660923 4.839573 2.641001 4.461064 4.498546 5.657312 5.709987 3.881931 6.658856 5.971101 6.686987 6.086127 7.614276 7.658778 1.212436 2.108771 0.000000 3.625710 3.396778 3.864223 3.694975 3.699968 3.776517 4.954448 4.713669 4.787046 3.342850 3.717303 3.821820 3.070977 3.426717 4.707686 5.829418 4.866854 6.869419 6.084067 6.082996 4.297615 6.985635 7.785530 6.508462 7.965774 4.292710 4.957347 4.572225 0.000000 3.518832 3.764572 4.261945 3.729916 3.412087 4.394278 5.324413 4.685039 4.436198 3.302372 4.238821 4.083978 3.123928 2.841872 5.013850 5.950106 5.400111 7.038971 6.042673 6.588113 5.009681 7.324335 7.858153 7.120856 8.308365 3.840281 4.545366 3.888031 1.090408 0.000000 3.456009 3.470987 4.302779 4.522390 4.381871 4.199436 5.314189 5.603912 5.407750 3.584167 3.299489 3.253005 4.115615 4.264498 3.800832 4.975630 3.719253 5.858018 5.428823 4.847955 3.140379 5.811655 6.824343 5.215141 6.750521 4.174999 4.577482 4.781279 1.338332 2.090432 0.000000 3.210668 3.883881 4.960052 5.123776 4.660555 5.033002 5.912073 6.213013 5.590028 3.741857 3.553167 3.070292 4.837101 4.461095 3.346275 4.332435 3.362096 5.128714 4.791630 4.351675 3.076613 5.144067 6.034874 4.816105 6.054849 3.624037 3.783935 4.346617 2.126890 2.431590 1.093848 0.000000 4.329816 3.538867 3.584061 3.427166 3.877148 3.255617 4.675848 4.345636 4.975319 3.736951 4.021674 4.452181 2.615657 3.719009 5.434382 6.639676 5.513952 7.705784 6.898766 6.768897 4.801666 7.768999 8.656770 7.117889 8.755241 5.159609 5.927059 5.356344 1.091286 1.871500 2.142525 3.115950 0.000000 4.963065 3.887004 4.212446 4.953788 5.464521 3.565002 5.080688 5.904061 6.481624 4.701745 3.591013 4.302060 4.527905 5.676182 4.796302 6.176006 4.249946 6.944243 6.794156 5.317455 3.228144 6.586847 8.016298 5.347666 7.456660 6.091858 6.576393 6.739719 2.823294 3.909425 2.349900 3.283916 2.610485 0.000000 5.655626 4.608613 4.725822 5.220879 5.838285 3.994971 5.659908 6.112962 6.904874 5.297445 4.526167 5.186651 4.580491 5.903935 5.752079 7.106547 5.247696 7.888502 7.681074 6.279382 4.252336 7.536814 8.946710 6.266487 8.385759 6.672129 7.195424 7.186828 2.815885 3.867486 2.689744 3.694760 2.361713 1.104123 0.000000 5.681249 4.553251 4.888876 5.829710 6.374264 4.176061 5.617239 6.742294 7.343236 5.504380 4.033393 4.806330 5.490442 6.672987 5.072388 6.445434 4.269225 7.052961 7.179378 5.154511 3.182086 6.507761 8.143668 4.989777 7.286777 6.857805 7.246066 7.608239 3.894329 4.972141 3.242491 4.022426 3.698589 1.096450 1.794008 0.000000 4.542119 3.064389 3.180464 4.051263 4.723308 2.475922 4.013495 4.951631 5.693675 4.036325 2.976549 3.938727 3.739744 5.089879 4.683021 6.066353 4.373914 6.984704 6.566271 5.587308 3.418421 6.789227 8.038095 5.763648 7.732614 5.815750 6.458670 6.394526 2.826267 3.859321 2.664978 3.634625 2.443885 1.103653 1.799071 1.792032 0.000000 4.189663 3.770260 4.537306 5.138858 5.241261 4.202483 5.450127 6.195619 6.243423 4.294113 3.277407 3.540089 4.790437 5.330892 3.835941 5.144575 3.307771 5.857990 5.798368 4.348964 2.434200 5.533883 6.907060 4.488647 6.409640 5.128695 5.440711 5.883194 2.406424 3.355169 1.341784 2.007327 2.765027 1.401410 2.077195 2.016529 2.069493 0.000000 C14H19BN3O(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 0 236.98029999999997 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;29,34,31,38/E:(2,3)(5,6);/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;1.3,3.3/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHC3HC3HHCHHHO/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;;s29;s29;s31;s29;;s34;s34;s34;s31s34;/rC:-.3069,-1.5136,.5265;-1.5145,-.4943,-1.0475;-2.87,-.307,-1.6446;-3.7803,-.8996,-.5389;-2.8885,-1.8492,.2985;-3.0914,.7447,-1.8681;-2.9443,-.8688,-2.5892;-4.6584,-1.4148,-.9486;-2.9956,-2.9078,.0105;-1.564,-1.3731,-.0205;-.319,-.0488,-1.261;.4394,-.6855,-.3066;-4.1433,-.0874,.1067;-3.0769,-1.7731,1.3788;1.8297,-.438,-.2577;2.7258,-1.4788,-.0007;2.2996,.8579,-.4912;4.0924,-1.2143,.0367;2.3502,-2.4887,.1632;3.6686,1.1058,-.4621;1.5808,1.657,-.6703;4.5698,.0749,-.1948;4.79,-2.0297,.2393;4.0332,2.1198,-.64;5.6427,.2762,-.1673;.0328,-2.3016,1.7624;1.1451,-2.31,2.2273;-.874,-2.9156,2.2826;-2.0138,1.4708,1.6778;-2.2328,.7238,2.4414;-.7348,1.79,1.4468;.0834,1.3146,1.9954;-2.8524,1.9323,1.1537;-1.1704,3.304,-.2968;-1.9045,3.9055,.2673;-.5927,3.9637,-.955;-1.7071,2.561,-.9116;-.2563,2.6757,.5597; 0.5846943 0.2948777 0.2364153 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= 959 957 958 959 959 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -808.801794308045 -809.005138363912 -0.203344055866 -809.215389244978 -0.210250881067 -809.215687710020 -0.000298465042 -809.215751516520 -0.000063806500 -809.215765735706 -0.000014219185 -809.215766528585 -0.000000792880 -809.215766770439 -0.000000241853 -809.215766849762 -0.000000079323 -809.215766879314 -0.000000029553 -809.215766889668 -0.000000010354 -809.215766891436 -0.000000001767 -809.215766891808 -0.000000000372 -809.215766891933 -0.000000000126 -809.215766891984 -0.000000000051 -809.215766892 15 0.7592 8.047875177286e+02 -4.769143339204e+03 1.710875125827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570965240 LenY= 1570025310 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. 0.7592 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 C C C C C H H H H N N N H H C C C C H C H C H H H B H H C H C H H C H H H O 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 13 1 13 1 1 13 1 1 1 17 -0.02427 -0.00801 0.00066 -0.00047 -0.00416 -0.00079 -0.00135 0.00003 0.00276 0.01817 0.00840 0.03313 0.00008 0.00188 -0.00975 0.00287 0.00554 -0.00300 -0.00061 -0.00255 -0.00056 0.00258 0.00044 0.00032 -0.00050 0.01043 -0.00656 -0.00657 0.00082 0.00001 0.00097 0.00001 0.00001 0.00076 0.00001 0.00001 0.00001 0.00000 -27.28591 -9.00620 0.74534 -0.53282 -4.67922 -3.53108 -6.05558 0.15253 12.32660 5.87009 2.71304 10.70585 0.33918 8.41155 -10.95585 3.22967 6.22643 -3.37417 -2.72236 -2.86868 -2.49339 2.90163 1.94457 1.43112 -2.21675 14.96321 -29.30685 -29.38578 0.92351 0.05036 1.09241 0.04464 0.02436 0.84886 0.02362 0.05022 0.04342 -0.00060 -9.73629 -3.21364 0.26596 -0.19012 -1.66966 -1.25998 -2.16078 0.05443 4.39844 2.09459 0.96808 3.82011 0.12103 3.00145 -3.90932 1.15243 2.22174 -1.20399 -0.97141 -1.02362 -0.88970 1.03537 0.69387 0.51066 -0.79099 5.33924 -10.45741 -10.48558 0.32953 0.01797 0.38980 0.01593 0.00869 0.30289 0.00843 0.01792 0.01549 -0.00022 -9.10160 -3.00414 0.24862 -0.17773 -1.56082 -1.17784 -2.01993 0.05088 4.11171 1.95805 0.90497 3.57109 0.11314 2.80579 -3.65448 1.07730 2.07691 -1.12550 -0.90808 -0.95689 -0.83170 0.96788 0.64864 0.47737 -0.73943 4.99119 -9.77571 -9.80204 0.30805 0.01680 0.36439 0.01489 0.00812 0.28315 0.00788 0.01675 0.01448 -0.00020 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 -0.090062 0.026994 0.001181 0.003288 0.007050 0.000953 0.000592 0.001914 0.004345 -0.156636 -0.093249 -0.268351 0.002370 0.006845 0.022030 -0.018110 -0.016819 0.011903 0.005360 0.011057 -0.000703 -0.016783 0.002350 0.001433 0.003174 -0.109776 0.012636 -0.002414 -0.001450 -0.000128 -0.001651 -0.003526 0.000164 -0.001070 -0.000480 -0.000749 -0.000792 -0.001221 0.075910 -0.019588 -0.000931 -0.001893 -0.003574 -0.000597 -0.001442 -0.001116 -0.001671 0.122043 0.085390 0.218609 -0.000793 -0.003892 0.007039 -0.017146 -0.017421 0.007218 -0.000565 0.007418 0.002771 -0.015494 -0.000949 -0.000368 -0.002649 0.128182 -0.007094 0.006496 0.003817 0.001188 0.004050 0.004860 0.001101 0.002213 0.001142 0.001401 0.001987 0.002745 0.014151 -0.007406 -0.000251 -0.001395 -0.003476 -0.000356 0.000850 -0.000798 -0.002674 0.034592 0.007859 0.049742 -0.001576 -0.002953 -0.029069 0.035256 0.034241 -0.019121 -0.004795 -0.018475 -0.002068 0.032277 -0.001401 -0.001064 -0.000525 -0.018406 -0.005543 -0.004082 -0.002366 -0.001060 -0.002399 -0.001333 -0.001265 -0.001143 -0.000663 -0.000652 -0.001195 -0.001525 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 -0.035901 0.011863 -0.001195 -0.001652 0.002160 -0.001181 -0.000170 -0.000179 0.003656 -0.051984 -0.044543 -0.088436 -0.001681 0.000615 0.004631 -0.000430 0.004523 0.001593 0.001056 0.001333 0.000873 0.000272 0.000752 0.000429 0.001290 -0.078783 -0.006157 0.011671 -0.002284 -0.003260 -0.002511 0.000441 -0.001882 -0.000511 -0.000689 -0.000239 -0.001617 -0.000409 -0.029297 0.010193 0.002503 0.002443 0.001111 0.001430 0.002055 0.001206 0.001818 -0.039825 -0.039306 -0.074927 0.000640 -0.001627 0.002260 -0.000553 -0.008986 0.001006 -0.003285 0.001448 -0.000452 -0.003215 -0.000381 -0.000139 -0.000301 -0.047731 0.017253 -0.019210 -0.000775 -0.001638 -0.000259 0.000135 -0.000239 0.000191 -0.000038 0.000021 0.000335 0.000136 0.122792 -0.042576 -0.001656 -0.000663 -0.001397 -0.000983 -0.000750 -0.000100 0.000256 0.243539 0.149878 0.402068 -0.000325 -0.000520 -0.015456 -0.015436 -0.005136 -0.004908 0.000078 -0.005353 -0.001912 0.015639 -0.000111 -0.000316 0.000587 0.160939 0.008973 -0.002576 0.000560 0.001502 0.000472 0.002164 0.000182 -0.000051 -0.000038 -0.000479 -0.000646 -0.000612 0.9837 0.0955 0.1523 -0.0604 -0.6224 0.7803 -0.1693 0.7768 0.6065 -0.0981 -0.0815 0.1796 -13.162 -10.939 24.101 -4.696 -3.903 8.6 -4.39 -3.649 8.039 1 C 13 -0.1783 0.7435 0.6445 0.2042 -0.6128 0.7634 0.9626 0.2677 -0.0426 -0.0593 0.0295 0.0298 -7.963 3.958 4.005 -2.841 1.412 1.429 -2.656 1.32 1.336 2 C 13 -0.3454 0.5376 0.7692 0.608 0.7525 -0.253 0.7149 -0.3803 0.5868 -0.0025 -0.0013 0.0039 -0.34 -0.18 0.52 -0.121 -0.064 0.185 -0.113 -0.06 0.173 3 C 13 -0.4524 -0.3774 0.808 0.0649 0.8897 0.4518 0.8894 -0.2569 0.378 -0.0025 -0.0024 0.0048 -0.329 -0.315 0.645 -0.117 -0.113 0.23 -0.11 -0.105 0.215 4 C 13 -0.1862 0.7343 0.6528 0.0625 -0.6542 0.7537 0.9805 0.1811 0.076 -0.0054 -0.0022 0.0075 -0.72 -0.291 1.011 -0.257 -0.104 0.361 -0.24 -0.097 0.337 5 C 13 -0.0909 0.6868 0.7212 0.658 0.585 -0.4742 0.7475 -0.4314 0.5051 -0.0015 -0.0011 0.0026 -0.786 -0.602 1.388 -0.28 -0.215 0.495 -0.262 -0.201 0.463 6 H 1 -0.3672 0.7847 0.4994 0.6491 0.6008 -0.4667 0.6662 -0.1528 0.7299 -0.0018 -0.001 0.0029 -0.982 -0.557 1.538 -0.35 -0.199 0.549 -0.327 -0.186 0.513 7 H 1 -0.3362 0.2136 0.9172 0.129 0.9752 -0.1799 0.9329 -0.0578 0.3554 -0.0013 -0.0011 0.0024 -0.674 -0.598 1.272 -0.241 -0.213 0.454 -0.225 -0.199 0.424 8 H 1 -0.4406 0.6968 0.566 0.0994 -0.5887 0.8022 0.8922 0.4097 0.1901 -0.0038 -0.0026 0.0064 -2.014 -1.407 3.421 -0.719 -0.502 1.221 -0.672 -0.469 1.141 9 H 1 -0.4647 -0.6137 0.6382 0.8755 -0.211 0.4346 -0.1321 0.7608 0.6354 -0.1706 -0.1639 0.3345 -6.579 -6.32 12.9 -2.348 -2.255 4.603 -2.195 -2.108 4.303 10 N 14 0.5291 -0.4363 0.7278 0.827 0.4573 -0.3271 -0.1901 0.7749 0.6028 -0.1106 -0.1023 0.2129 -4.265 -3.947 8.212 -1.522 -1.408 2.93 -1.423 -1.317 2.739 11 N 14 0.9533 -0.0675 0.2943 -0.2684 -0.6361 0.7234 -0.1384 0.7687 0.6245 -0.2852 -0.276 0.5612 -11.0 -10.644 21.644 -3.925 -3.798 7.723 -3.669 -3.55 7.22 12 N 14 -0.0347 0.2814 0.959 0.4193 0.8751 -0.2417 0.9072 -0.3937 0.1483 -0.0017 -0.0015 0.0032 -0.904 -0.805 1.709 -0.323 -0.287 0.61 -0.302 -0.269 0.57 13 H 1 0.0112 0.908 0.4188 0.1731 -0.4143 0.8935 0.9848 0.0625 -0.1618 -0.0041 -0.003 0.0072 -2.201 -1.615 3.816 -0.785 -0.576 1.361 -0.734 -0.539 1.273 14 H 1 -0.0655 0.3505 0.9343 -0.3141 0.8814 -0.3527 0.9471 0.3166 -0.0524 -0.035 0.0116 0.0235 -4.7 1.553 3.147 -1.677 0.554 1.123 -1.568 0.518 1.05 15 C 13 0.1656 0.9512 0.2605 0.9862 -0.1617 -0.0366 -0.0073 -0.263 0.9648 -0.0214 -0.018 0.0395 -2.878 -2.418 5.296 -1.027 -0.863 1.89 -0.96 -0.807 1.767 16 C 13 0.7235 -0.6883 0.0529 0.668 0.7173 0.1982 -0.1744 -0.108 0.9787 -0.0218 -0.0146 0.0364 -2.923 -1.963 4.886 -1.043 -0.7 1.743 -0.975 -0.655 1.63 17 C 13 -0.0399 0.1792 0.983 -0.3069 0.934 -0.1827 0.9509 0.309 -0.0178 -0.0201 0.0077 0.0124 -2.691 1.027 1.664 -0.96 0.367 0.594 -0.898 0.343 0.555 18 C 13 0.2881 -0.0725 0.9548 -0.1134 0.9875 0.1092 0.9509 0.1397 -0.2763 -0.0058 -7.0E-4 0.0065 -3.09 -0.362 3.452 -1.103 -0.129 1.232 -1.031 -0.121 1.151 19 H 1 -0.0547 0.1965 0.979 -0.321 0.9249 -0.2036 0.9455 0.3254 -0.0124 -0.0196 0.0081 0.0115 -2.634 1.091 1.543 -0.94 0.389 0.55 -0.879 0.364 0.515 20 C 13 0.0744 0.3162 0.9458 0.9731 -0.2306 5.0E-4 0.2182 0.9202 -0.3248 -0.0027 -9.0E-4 0.0037 -1.463 -0.486 1.949 -0.522 -0.173 0.695 -0.488 -0.162 0.65 21 H 1 -0.311 0.906 -0.2872 0.9488 0.3137 -0.038 -0.0557 0.2843 0.9571 -0.0205 -0.0166 0.0371 -2.757 -2.223 4.98 -0.984 -0.793 1.777 -0.92 -0.741 1.661 22 C 13 0.0793 0.1025 0.9916 -0.2204 0.9719 -0.0828 0.9722 0.2119 -0.0996 -0.0014 -0.0011 0.0026 -0.77 -0.592 1.362 -0.275 -0.211 0.486 -0.257 -0.197 0.454 23 H 1 -0.0103 0.3646 0.9311 -0.2436 0.9022 -0.356 0.9698 0.2305 -0.0795 -0.0012 -4.0E-4 0.0015 -0.633 -0.192 0.825 -0.226 -0.068 0.294 -0.211 -0.064 0.275 24 H 1 -0.2072 0.9479 -0.242 -0.0073 0.2458 0.9693 0.9783 0.2026 -0.044 -0.0031 -4.0E-4 0.0035 -1.644 -0.2 1.843 -0.586 -0.071 0.658 -0.548 -0.067 0.615 25 H 1 0.9493 0.3117 -0.0422 0.1975 -0.4864 0.8511 -0.2448 0.8163 0.5233 -0.1335 -0.1215 0.255 -22.861 -20.795 43.656 -8.157 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5.39258 5.39625 5.41260 5.42510 5.44332 5.45696 5.46125 5.47466 5.48242 5.49065 5.51399 5.52714 5.53246 5.53767 5.56569 5.57825 5.58803 5.60265 5.60974 5.63412 5.64044 5.64314 5.65034 5.66809 5.68772 5.69491 5.70114 5.71634 5.71877 5.72845 5.76813 5.78103 5.78868 5.79607 5.82054 5.82866 5.84380 5.89504 5.91808 5.96851 6.00930 6.01418 6.02330 6.08111 6.12231 6.16024 6.16303 6.20239 6.21151 6.25834 6.31038 6.33409 6.46614 6.57070 6.63525 6.80929 6.84584 6.87035 6.93556 7.06865 7.14118 7.41215 7.53302 15.92303 22.80889 23.16628 23.23739 23.27103 23.28749 23.30163 23.30809 23.37968 23.49032 23.53830 23.64759 23.68604 23.77697 24.12297 32.57405 33.19776 33.40196 44.42697 2-A. -3.9872 1.3994 -2.5373 4.9289 -93.5200 -112.5831 -122.9544 2.2024 4.4215 2.2425 16.1658 -2.8973 -13.2685 2.2024 4.4215 2.2425 -19.6227 53.1306 -25.7213 -10.3235 -5.9382 -13.9716 -22.2329 16.6468 -36.0166 -2.0472 -3843.1007 -1891.3227 -843.2034 47.3125 45.5705 -11.8707 32.4311 36.3471 58.7342 -936.3467 -871.1265 -506.1141 -8.1242 16.8980 25.9298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-14T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-809.2157669 S2=0.75917 S2-1=0. S2A=0.750059 RMSD=7.970e-09 Dipole=-1.548684,-0.2370938,-1.1427021 Quadrupole=12.5877851,-6.0901891,-6.497596,1.3117088,1.311859,-4.1411362 PG=C01 [X(C14H19B1N3O1)] 0 -0.4398113866 -0.4095879429 1.5481485698 0 -1.6105091252 -0.8699453605 -0.2936172665 0 -2.9682831487 -1.038529724 -0.8911734548 0 -3.8670242773 -0.3949134914 0.1952294627 0 -3.0527879714 -0.4290367673 1.5120428409 0 -3.0614688544 -0.5532654999 -1.8714372368 0 -3.1863598104 -2.1092491176 -1.0300059319 0 -4.8341587431 -0.903726209 0.296320138 0 -3.3224606493 -1.2755838649 2.1644934368 0 -1.7030054767 -0.580499752 1.0243483575 0 -0.3845787769 -0.9385287088 -0.7008657423 0 0.3485560913 -0.6742773482 0.4323359461 0 -4.0691077528 0.6515417017 -0.0737496145 0 -3.1499547324 0.4943446411 2.1005495171 0 1.7593260096 -0.6819425204 0.3539970247 0 2.5232545027 -1.2287747181 1.388254054 0 2.3814779742 -0.1549628405 -0.7818147768 0 3.9120664721 -1.2320163373 1.2879234875 0 2.0277783069 -1.6523202607 2.2617277919 0 3.769834053 -0.1751017058 -0.873943302 0 1.7658589879 0.2835589963 -1.5667235854 0 4.5408149586 -0.7084692674 0.1591515503 0 4.5062110204 -1.6587524613 2.0987543687 0 4.253919591 0.2415399707 -1.7598551317 0 5.6301553371 -0.7163725513 0.0842882631 0 -0.1202561685 0.0444597024 2.9465980849 0 1.0116697104 0.2501548294 3.3069421026 0 -1.061282594 0.2133726544 3.6922112642 0 -1.6400880458 2.5256629089 -0.2095236323 0 -1.9015299691 2.7103320717 0.8328467746 0 -0.3499870317 2.3559557666 -0.522527201 0 0.4344286304 2.3887265819 0.2391305217 0 -2.4447370777 2.5066549457 -0.9464663646 0 -0.7033871738 1.9502868183 -2.8100082335 0 -1.3065582938 2.8582471966 -2.985736124 0 -0.0915105548 1.7461699656 -3.6966570409 0 -1.3788050103 1.0955334118 -2.6332085619 0 0.1776399792 2.1206892863 -1.733577356