Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 87 88 441 (5D, 7F) def2SVP 129 129 C1[X(C16H21BN3O4)] C1[X(C16H21BN3O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 308.9998999999999 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.8548,-1.0908,1.2964;.2873,-2.2885,-.5715;-.7575,-3.1549,-1.2027;-1.4378,-3.784,.0315;-1.1496,-2.794,1.1773;-1.4668,-2.5012,-1.7308;-.3433,-3.8872,-1.9099;-.9822,-4.761,.2609;-1.1032,-3.2856,2.1624;.1354,-2.2638,.7853;1.1787,-1.4991,-1.0491;1.6676,-.822,.0746;-2.5158,-3.932,-.1178;-1.9208,-2.0069,1.2201;2.8501,-.1572,.0293;3.3757,.4835,1.1777;3.6104,-.1026,-1.1657;4.6055,1.1306,1.1214;2.7955,.4989,2.0999;4.8316,.5548,-1.1941;3.2071,-.5887,-2.0531;5.354,1.1771,-.0554;4.9813,1.62,2.0252;5.3929,.581,-2.1334;6.3162,1.6935,-.0891;-.0874,.1248,1.8215;.5084,1.1651,2.0705;-.9135,-.2152,2.6671;-1.8269,1.7903,-2.0277;-1.5734,1.3671,-2.9772;-3.1449,1.2734,-1.7028;-1.4617,3.2106,-2.1118;-3.5233,.1409,-1.9634;-.7214,3.6769,-2.9493;-1.9661,3.9688,-1.1163;-3.9454,2.1217,-1.021;-5.1886,1.6027,-.6226;-5.7096,2.4154,-.1;-5.7863,1.2684,-1.4856;-5.0677,.7433,.0558;-1.5514,5.3119,-1.1076;-2.044,5.7828,-.247;-.4583,5.3913,-1.0023;-1.8402,5.8318,-2.0353;-1.1596,1.3593,-1.311; /usr/local/CompChem/Gaussian/g16/g16 Output=39_2COOMe_a.log chk=39_2COOMe_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 39 40 41 42 43 44 45 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 12 16 16 16 16 12 1 1 1 12 1 1 1 1 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 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 29 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 33 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 31 32 45 33 36 34 35 41 37 38 39 40 42 43 44 1.4679 1.4918 1.6252 1.4969 1.3656 1.2829 1.5433 1.0996 1.0991 1.5414 1.1021 1.0983 1.102 1.4443 1.1028 3.3562 1.4001 1.3573 1.4162 1.4174 1.3908 1.0896 1.3872 1.0893 1.3955 1.0943 1.3989 1.0945 1.0925 1.2245 1.2301 1.07 1.4525 1.4689 1.07 1.2222 1.351 1.2112 1.3492 1.4057 1.4048 1.0978 1.1017 1.1016 1.0978 1.1011 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 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 30 30 30 31 31 32 29 29 33 29 29 34 6 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 31 31 31 32 32 32 33 35 36 37 37 37 37 37 37 41 41 41 41 41 41 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 33 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 31 32 45 32 45 45 33 36 36 34 35 35 31 41 37 38 39 40 39 40 40 42 43 44 43 44 44 97.2337 115.2159 116.4669 110.5917 133.174 115.8537 101.9148 107.9779 113.191 110.0037 114.1483 109.2785 104.4909 110.2174 112.2672 109.7113 111.7841 108.334 112.6985 101.5583 110.8829 111.6496 108.2539 111.7592 153.6965 107.8075 129.4147 111.2275 103.9741 112.3268 126.1754 120.9502 121.1873 120.9561 117.8474 120.3869 119.6747 119.9021 120.5174 118.0982 121.3844 121.5985 118.5732 119.8257 121.5269 118.7111 119.762 118.1194 120.938 120.9398 114.7793 113.8724 114.9493 105.8275 105.8275 106.6948 125.6275 105.8275 105.8275 124.2633 115.2821 120.3969 124.3199 114.0901 121.4923 121.6696 115.5442 115.8141 106.3462 111.722 111.4554 109.8824 109.662 107.7707 106.3989 111.2437 111.6101 109.8485 109.8831 107.8593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 3 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 30 30 32 32 45 45 30 30 31 31 45 45 29 36 29 33 29 34 32 32 32 31 31 31 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 35 35 35 36 36 36 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 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 33 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 31 31 31 31 31 31 32 32 32 32 32 32 33 33 36 36 35 35 41 41 41 37 37 37 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 33 33 33 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 31 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 33 36 33 36 33 36 34 35 34 35 34 35 6 6 37 37 41 41 42 43 44 38 39 40 -15.6202 -154.7526 108.1833 -30.9491 15.3612 -156.1535 -107.5214 80.9638 -170.3067 54.2665 -57.3572 167.216 -7.1081 108.7425 -130.1505 -179.5264 -63.6757 57.4313 -161.2287 -14.0689 12.6333 159.7931 169.9485 -2.1629 23.7197 -94.0822 145.053 -90.6431 151.555 30.6902 146.1088 28.3069 -92.5579 -49.206 61.2275 -172.7176 -151.0579 -31.4723 87.4098 -32.9099 86.6757 -154.4421 87.2898 -153.1246 -34.2425 166.6453 28.582 -73.0274 148.9093 48.3913 -89.672 53.9633 -9.2315 162.7852 -6.5592 172.3181 -177.4014 1.4759 178.3363 -3.8549 -0.5749 177.2339 -178.5993 1.4641 0.3145 -179.6221 0.303 179.7154 -177.5008 1.9117 0.2293 -179.8449 -179.8363 0.0895 0.2412 179.642 -179.1641 0.2368 -0.5082 -179.9091 179.5667 0.1659 36.8933 -145.869 160.3934 -22.3689 -76.1065 101.1312 -16.9869 166.5701 -140.487 43.07 96.0129 -80.4301 37.7833 -139.3208 -175.8898 1.4635 175.2527 -1.3023 -179.9418 -60.3284 60.1965 -179.3034 -59.4122 61.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 465 A 441 A 747 465 1982.4931171325 45 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 58 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00195 0.00290 0.00382 0.00507 0.00715 0.00978 0.01073 0.01199 0.01301 0.01484 0.01735 0.01868 0.02033 0.02052 0.02061 0.02127 0.02163 0.02180 0.02184 0.02208 0.02288 0.02519 0.02781 0.02831 0.03094 0.03305 0.03558 0.03740 0.04078 0.04767 0.04997 0.05170 0.05338 0.05473 0.05729 0.06065 0.06778 0.06994 0.07189 0.07702 0.08233 0.08429 0.10040 0.10326 0.10442 0.10481 0.10737 0.10809 0.12992 0.14502 0.15068 0.15815 0.15968 0.15983 0.15997 0.16000 0.16002 0.16038 0.16066 0.16076 0.16196 0.16247 0.16396 0.17591 0.20051 0.21964 0.22001 0.22519 0.22674 0.23013 0.23417 0.23619 0.23984 0.24390 0.24927 0.25010 0.25350 0.25870 0.26398 0.27140 0.27825 0.29068 0.29734 0.30208 0.32283 0.32802 0.33419 0.33447 0.33479 0.33487 0.33512 0.33583 0.33656 0.33787 0.33878 0.33931 0.33950 0.34283 0.34317 0.34387 0.34532 0.34791 0.34975 0.36716 0.36772 0.37181 0.37371 0.39120 0.39328 0.40363 0.41509 0.42782 0.44345 0.44609 0.44824 0.45069 0.46430 0.47492 0.48113 0.49364 0.52789 0.54779 0.55572 0.69020 0.93812 0.96675 1.00865 1.82845 -5.13267482e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.60526 2.63238 2.84460 2.81856 2.55122 2.44822 2.92675 2.07844 2.07402 2.92159 2.07929 2.07326 2.07566 2.73292 2.07961 4.96305 2.60492 2.65932 2.64285 2.64724 2.63189 2.05715 2.62744 2.05879 2.63392 2.06387 2.63735 2.06303 2.06294 2.27746 2.29040 2.07619 2.85132 2.86379 2.07907 2.28010 2.51110 2.26882 2.51367 2.68486 2.68199 2.06948 2.07716 2.07803 2.06913 2.07729 2.07777 1.76453 2.17402 2.34102 1.93606 2.38256 1.96216 1.77213 1.88954 1.97373 1.94456 1.98321 1.89716 1.85055 1.91415 1.96056 1.91074 1.94961 1.87815 1.97852 1.77148 1.96202 1.93801 1.90330 1.90684 1.95151 1.91261 2.36293 1.98893 1.81086 1.97054 2.24410 2.06825 2.11126 2.08114 2.09077 2.08910 2.09203 2.10204 2.09241 2.08379 2.10698 2.10716 2.07941 2.09659 2.10406 2.08062 2.09846 2.08233 2.10093 2.09990 2.14613 2.03046 2.10640 1.91159 1.87916 1.89548 1.99580 1.88227 1.89756 2.17983 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0.00004 0.00006 0.00020 0.00021 0.00021 2.60526 2.63238 2.84460 2.81856 2.55122 2.44822 2.92676 2.07844 2.07402 2.92160 2.07929 2.07326 2.07566 2.73292 2.07961 4.96316 2.60493 2.65933 2.64285 2.64724 2.63189 2.05715 2.62745 2.05879 2.63392 2.06387 2.63735 2.06303 2.06294 2.27746 2.29040 2.07620 2.85133 2.86378 2.07907 2.28010 2.51111 2.26882 2.51366 2.68486 2.68199 2.06948 2.07716 2.07804 2.06913 2.07729 2.07777 1.76453 2.17406 2.34098 1.93605 2.38256 1.96217 1.77213 1.88953 1.97374 1.94454 1.98323 1.89716 1.85053 1.91416 1.96056 1.91074 1.94961 1.87815 1.97852 1.77148 1.96202 1.93802 1.90331 1.90684 1.95150 1.91260 2.36293 1.98894 1.81086 1.97054 2.24412 2.06824 2.11126 2.08114 2.09077 2.08910 2.09202 2.10204 2.09241 2.08379 2.10698 2.10716 2.07941 2.09659 2.10406 2.08062 2.09846 2.08233 2.10093 2.09990 2.14606 2.03047 2.10646 1.91155 1.87915 1.89546 1.99584 1.88227 1.89757 2.17983 1.95107 2.15174 2.17221 1.93816 2.17212 2.28868 2.04215 2.03797 1.85328 1.93540 1.92519 1.92539 1.92154 1.90286 1.84629 1.92631 1.92646 1.92344 1.93434 1.90660 -0.08125 -2.99546 2.98025 0.06604 0.07992 -3.08829 -2.96975 0.14522 -3.05860 0.06177 -0.02661 3.09376 -0.22111 1.82739 -2.35253 3.00367 -1.23102 0.87225 -3.01920 -0.05174 0.06050 3.02796 3.04957 -0.00797 0.39143 -1.66993 2.52553 -1.61676 2.60506 0.51734 2.51628 0.45491 -1.63281 -0.73090 1.20346 -2.88122 -2.49798 -0.41858 1.61665 -0.43434 1.64505 -2.60290 1.64415 -2.55964 -0.52440 -3.07685 0.29930 -0.96878 2.40737 1.13120 -1.77584 1.88027 -0.04773 3.11754 0.51335 -2.63495 -2.65615 0.47874 -3.11610 0.03234 0.03223 -3.10252 3.11548 -0.02298 -0.03273 3.11200 -0.00867 3.14033 3.12603 -0.00815 0.00958 -3.12116 -3.13519 0.01726 -0.01441 3.13626 3.11970 -0.01281 0.01394 -3.13672 -3.13862 -0.00610 1.83437 -1.27273 -2.33823 0.83785 -0.22540 2.95068 -0.36622 2.81368 -2.49463 0.68527 1.68420 -1.41909 -0.23436 2.86892 -3.08102 0.09442 3.08734 -0.01595 -3.09556 -1.01518 1.09416 -3.12303 -1.03122 1.07857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001138 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.512708e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 29 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 33 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 31 32 45 33 36 34 35 41 37 38 39 40 42 43 44 1.3786 1.393 1.5053 1.4915 1.35 1.2955 1.5488 1.0999 1.0975 1.546 1.1003 1.0971 1.0984 1.4462 1.1005 2.6263 1.3785 1.4073 1.3985 1.4009 1.3927 1.0886 1.3904 1.0895 1.3938 1.0922 1.3956 1.0917 1.0917 1.2052 1.212 1.0987 1.5089 1.5155 1.1002 1.2066 1.3288 1.2006 1.3302 1.4208 1.4192 1.0951 1.0992 1.0996 1.0949 1.0993 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 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 30 30 30 31 31 32 29 29 33 29 29 34 6 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 31 31 31 32 32 32 33 35 36 37 37 37 37 37 37 41 41 41 41 41 41 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 33 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 31 32 45 32 45 45 33 36 36 34 35 35 31 41 37 38 39 40 39 40 40 42 43 44 43 44 44 101.1 124.5624 134.1307 110.9281 136.5105 112.4236 101.5353 108.2625 113.0864 111.4152 113.6298 108.699 106.0284 109.6726 112.3318 109.4773 111.7046 107.61 113.3611 101.4986 112.4157 111.0401 109.051 109.2539 111.8131 109.5845 135.386 113.9575 103.7545 112.9037 128.5776 118.5019 120.9661 119.2406 119.7922 119.6965 119.8643 120.438 119.8863 119.3924 120.7211 120.7315 119.1415 120.1256 120.5536 119.2107 120.2328 119.3085 120.3741 120.3153 122.9642 116.337 120.6876 109.5263 107.6679 108.6028 114.3507 107.8458 108.7219 124.895 111.7881 123.286 124.4593 111.048 124.4535 131.1299 117.0065 116.7676 106.1845 110.8905 110.3053 110.3165 110.0963 109.0258 105.785 110.3699 110.3778 110.205 110.8294 109.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 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 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 3 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 30 30 32 32 45 45 30 30 31 31 45 45 29 36 29 33 29 34 32 32 32 31 31 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 35 35 35 36 36 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 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 33 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 31 31 31 31 31 31 32 32 32 32 32 32 33 33 36 36 35 35 41 41 41 37 37 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 33 33 33 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 31 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 33 36 33 36 33 36 34 35 34 35 34 35 6 6 37 37 41 41 42 43 44 38 39 -4.6546 -171.6284 170.7608 3.7869 4.5781 -176.9539 -170.1599 8.3081 -175.2487 3.5362 -1.5226 177.2623 -12.667 104.705 -134.7874 172.0972 -70.5307 49.9769 -172.9888 -2.9642 3.466 173.4905 174.7285 -0.4574 22.4253 -95.6825 144.7006 -92.6366 149.2557 29.6387 144.169 26.0613 -93.5557 -41.8776 68.9538 -165.0813 -143.1216 -23.9809 92.6297 -24.8841 94.2566 -149.1328 94.2046 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0284206575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9998999999999 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.4334,1.4272,1.0718;1.48,1.8194,-.8575;2.7943,1.9986,-1.5394;3.7167,2.3512,-.3463;3.0164,1.7936,.9142;3.0787,1.0398,-1.9972;2.7722,2.7688,-2.321;3.8102,3.4442,-.2608;3.132,2.4365,1.7971;1.6371,1.7488,.4816;.2491,1.6419,-1.2206;-.4169,1.435,-.0316;4.7269,1.94,-.4646;3.3514,.7757,1.1646;-1.8093,1.2344,-.0679;-2.6153,1.584,1.0202;-2.3915,.6833,-1.2167;-3.9865,1.3457,.9679;-2.1689,2.046,1.8991;-3.7617,.4503,-1.2553;-1.7611,.439,-2.071;-4.567,.7716,-.1617;-4.6072,1.6213,1.8232;-4.201,.0026,-2.1488;-5.6417,.5828,-.1945;.2632,1.0681,2.5237;-.7883,.7111,2.992;1.2574,1.1333,3.2139;.5124,-1.8087,-1.3625;.6557,-2.5033,-2.2015;1.7236,-1.847,-.4635;-.7871,-2.1783,-.6761;2.57,-.9889,-.4087;-1.6715,-2.8075,-1.1895;-.8383,-1.6737,.5535;1.7773,-2.9706,.244;2.8356,-3.0848,1.1828;2.7264,-4.0705,1.6473;3.812,-3.0038,.6845;2.7559,-2.2967,1.9455;-2.035,-1.8869,1.2891;-1.8978,-1.3617,2.24;-2.8965,-1.4717,.7469;-2.1957,-2.9618,1.4557;.4222,-.788,-1.7633; 0.3313048 0.2259630 0.1692591 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= 461 461 461 461 461 MxSgAt= 45 MxSgA2= 45. 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= 462 462 462 462 462 MxSgAt= 45 MxSgA2= 45. 1 0.7674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C O O O O C H H H C H H H H 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 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.07823 0.00033 0.00072 -0.00011 -0.00177 -0.00090 -0.00095 0.00018 0.00091 0.06164 0.01405 0.09014 0.00002 0.00289 -0.02531 0.02057 0.01769 -0.01389 -0.00130 -0.01391 -0.00138 0.01807 0.00070 0.00070 -0.00141 0.16342 -0.00081 0.00024 0.00107 -0.00001 -0.00007 -0.00003 0.00010 0.00009 0.00004 0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 87.95026 0.37287 0.81053 -0.12045 -1.99428 -4.01829 -4.25069 0.80486 4.06013 19.91776 4.54020 29.12428 0.10253 12.91182 -28.45262 23.12234 19.88900 -15.61697 -5.82780 -15.63457 -6.16623 20.31152 3.11307 3.12234 -6.29498 234.40702 -3.60955 1.08915 1.20730 -0.03996 -0.07412 -0.02937 -0.05874 -0.05235 -0.02347 -0.02987 0.00016 -0.00109 0.00724 0.01417 -0.00131 -0.00037 0.00789 -0.00092 0.16046 31.38284 0.13305 0.28922 -0.04298 -0.71161 -1.43383 -1.51675 0.28720 1.44875 7.10715 1.62005 10.39227 0.03658 4.60726 -10.15260 8.25063 7.09689 -5.57252 -2.07950 -5.57880 -2.20026 7.24766 1.11082 1.11413 -2.24621 83.64225 -1.28798 0.38864 0.43080 -0.01426 -0.02645 -0.01048 -0.02096 -0.01868 -0.00837 -0.01066 0.00006 -0.00039 0.00258 0.00506 -0.00047 -0.00013 0.00281 -0.00033 0.05726 29.33705 0.12438 0.27036 -0.04018 -0.66522 -1.34036 -1.41788 0.26847 1.35431 6.64385 1.51445 9.71482 0.03420 4.30692 -9.49077 7.71278 6.63426 -5.20926 -1.94395 -5.21513 -2.05683 6.77520 1.03841 1.04150 -2.09978 78.18976 -1.20402 0.36330 0.40271 -0.01333 -0.02472 -0.00980 -0.01959 -0.01746 -0.00783 -0.00996 0.00005 -0.00036 0.00241 0.00473 -0.00044 -0.00012 0.00263 -0.00031 0.05352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.125374 -0.034783 -0.001598 -0.001601 -0.003728 -0.000557 -0.001470 -0.001680 -0.003143 0.243835 0.140671 0.360498 -0.000459 0.000081 -0.042188 0.055074 0.041701 -0.022623 -0.004059 -0.022497 -0.002440 0.045545 -0.000005 -0.000105 0.002466 -0.069922 -0.011047 -0.005285 0.002434 0.000669 0.001687 0.000464 0.001343 0.000589 0.000563 0.001313 0.001029 0.000775 0.000716 0.001277 0.000233 0.000232 0.000042 0.000180 0.002406 -0.082747 0.012955 0.000378 0.002392 0.007649 -0.000180 0.000510 0.002909 0.005342 -0.046866 -0.052154 -0.046486 0.001444 0.004608 0.012358 -0.005861 0.005909 0.000150 0.001492 -0.000393 -0.001963 0.007986 0.001327 0.001151 0.004892 -0.076488 0.010273 -0.004449 -0.001658 -0.000940 -0.001092 0.000099 -0.001072 -0.000150 0.000079 -0.000757 -0.000514 -0.000391 -0.000370 -0.000599 0.000213 0.000141 0.000449 0.000119 -0.001863 -0.042627 0.021828 0.001220 -0.000791 -0.003921 0.000737 0.000960 -0.001230 -0.002199 -0.196969 -0.088517 -0.314012 -0.000985 -0.004689 0.029829 -0.049213 -0.047610 0.022473 0.002567 0.022890 0.004404 -0.053531 -0.001323 -0.001046 -0.007358 0.146410 0.000775 0.009734 -0.000776 0.000272 -0.000595 -0.000564 -0.000271 -0.000439 -0.000641 -0.000557 -0.000515 -0.000383 -0.000347 -0.000679 -0.000447 -0.000372 -0.000491 -0.000299 -0.000543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.062198 0.028274 0.000885 0.001949 0.005082 0.001540 0.000417 0.000369 0.001485 -0.249548 -0.087407 -0.436200 0.001440 0.005071 0.064714 -0.063080 -0.067436 0.038213 0.002821 0.037693 0.000311 -0.071725 0.002608 0.002228 0.004012 0.010541 0.000551 0.007635 -0.001868 -0.000686 -0.000277 -0.000968 0.000244 -0.000262 -0.000978 -0.000299 0.000058 -0.000023 0.000113 0.000370 -0.000651 -0.000560 -0.000680 -0.000456 -0.002642 -0.130095 -0.030685 -0.001672 -0.001702 0.001174 -0.001787 -0.000463 0.000016 0.001378 0.017189 -0.018429 0.046193 -0.000509 0.001130 0.000190 0.014526 -0.001956 0.000560 -0.000291 -0.002019 -0.001427 0.000611 0.001029 -0.000746 0.000425 -0.061477 -0.002991 0.005116 -0.002518 -0.001268 -0.001120 -0.000529 -0.001281 -0.000995 -0.000191 -0.000335 -0.000095 0.000074 -0.000182 0.000012 -0.000030 0.000091 -0.000016 -0.000077 -0.003104 0.037040 0.011095 -0.002832 -0.002426 0.001327 -0.001811 -0.001927 -0.001960 0.003138 -0.008908 0.012063 -0.024139 -0.001140 0.000117 0.003819 -0.007814 0.003870 0.002408 0.003623 0.000251 -0.001540 0.000246 0.001431 -0.001019 0.000528 -0.030535 -0.010236 0.009536 0.001088 0.000542 0.000171 0.000456 -0.000022 0.000263 0.000132 0.000101 0.000015 0.000001 -0.000016 0.000006 0.000046 -0.000070 0.000058 0.000086 0.001802 0.4305 -0.1892 0.8826 0.2974 0.9529 0.0592 0.8522 -0.2369 -0.4665 -0.114 -0.0999 0.2139 -15.3 -13.399 28.7 -5.46 -4.781 10.241 -5.104 -4.47 9.573 1 C 13 0.8488 -0.3809 0.3667 0.3034 0.9189 0.2522 -0.433 -0.1028 0.8955 -0.0607 0.0253 0.0354 -8.149 3.4 4.749 -2.908 1.213 1.695 -2.718 1.134 1.584 2 C 13 0.7236 0.3558 0.5915 -0.6206 0.7105 0.3318 -0.3022 -0.6071 0.7349 -0.0025 -0.0017 0.0042 -0.34 -0.23 0.57 -0.121 -0.082 0.203 -0.113 -0.077 0.19 3 C 13 0.79 -0.0097 0.6131 -0.4865 0.5986 0.6364 0.3732 0.801 -0.4681 -0.0029 -0.0018 0.0047 -0.395 -0.238 0.633 -0.141 -0.085 0.226 -0.132 -0.079 0.211 4 C 13 0.8941 -0.3035 -0.3293 0.2683 -0.2256 0.9365 0.3585 0.9257 0.1203 -0.0059 -0.0039 0.0098 -0.79 -0.524 1.314 -0.282 -0.187 0.469 -0.263 -0.175 0.438 5 C 13 0.8342 -0.5093 0.2116 0.2298 0.6697 0.7062 -0.5013 -0.5405 0.6757 -0.002 -0.0016 0.0035 -1.041 -0.833 1.874 -0.371 -0.297 0.669 -0.347 -0.278 0.625 6 H 1 0.9893 -0.1039 0.1023 0.0095 0.7459 0.6659 -0.1455 -0.6579 0.739 -0.0016 -0.0012 0.0028 -0.833 -0.643 1.476 -0.297 -0.229 0.527 -0.278 -0.214 0.492 7 H 1 -0.3759 0.3633 0.8525 0.9245 0.085 0.3715 0.0624 0.9278 -0.3678 -0.0021 -0.0016 0.0037 -1.105 -0.875 1.98 -0.394 -0.312 0.707 -0.369 -0.292 0.661 8 H 1 0.7306 0.1081 -0.6742 0.6573 -0.3788 0.6516 0.1849 0.9192 0.3478 -0.0042 -0.0026 0.0068 -2.238 -1.405 3.643 -0.799 -0.501 1.3 -0.747 -0.469 1.215 9 H 1 -0.0849 -0.0818 0.993 0.4919 0.8633 0.1131 0.8665 -0.498 0.0331 -0.1977 -0.1902 0.3879 -7.625 -7.336 14.961 -2.721 -2.618 5.338 -2.543 -2.447 4.99 10 N 14 -0.1288 -0.5223 0.843 0.3459 0.773 0.5318 0.9294 -0.3601 -0.0811 -0.0932 -0.083 0.1761 -3.594 -3.2 6.794 -1.282 -1.142 2.424 -1.199 -1.067 2.266 11 N 14 0.5062 0.7525 -0.4214 0.1851 0.3824 0.9053 0.8423 -0.5362 0.0543 -0.3264 -0.3148 0.6412 -12.588 -12.14 24.728 -4.492 -4.332 8.824 -4.199 -4.049 8.248 12 N 14 -0.1909 0.4409 0.877 0.8768 -0.3251 0.3543 0.4413 0.8366 -0.3245 -0.0014 -0.0012 0.0026 -0.772 -0.639 1.412 -0.276 -0.228 0.504 -0.258 -0.213 0.471 13 H 1 -0.3767 0.1852 0.9076 0.7475 -0.518 0.4159 0.5471 0.8351 0.0567 -0.0051 -0.0028 0.0079 -2.739 -1.496 4.235 -0.977 -0.534 1.511 -0.914 -0.499 1.413 14 H 1 0.8328 -0.5533 0.017 -0.0838 -0.0957 0.9919 0.5471 0.8275 0.126 -0.0852 0.0294 0.0557 -11.43 3.951 7.478 -4.078 1.41 2.668 -3.812 1.318 2.494 15 C 13 -0.1914 -0.0978 0.9766 0.5041 0.8439 0.1834 0.8421 -0.5274 0.1122 -0.0513 -0.0452 0.0965 -6.881 -6.071 12.952 -2.455 -2.166 4.622 -2.295 -2.025 4.32 16 C 13 -0.3089 -0.4395 0.8434 0.5265 0.6595 0.5365 0.7921 -0.6098 -0.0277 -0.0489 -0.0448 0.0937 -6.563 -6.008 12.571 -2.342 -2.144 4.486 -2.189 -2.004 4.193 17 C 13 0.8014 -0.5979 0.0135 -0.1969 -0.2425 0.95 0.5647 0.764 0.3121 -0.0511 0.0217 0.0294 -6.86 2.918 3.943 -2.448 1.041 1.407 -2.288 0.973 1.315 18 C 13 0.8584 -0.4575 0.2323 -0.4837 -0.5704 0.6639 0.1712 0.6822 0.7108 -0.0056 -3.0E-4 0.006 -3.01 -0.178 3.187 -1.074 -0.064 1.137 -1.004 -0.059 1.063 19 H 1 0.8004 -0.599 0.024 0.0974 0.1694 0.9807 0.5915 0.7826 -0.194 -0.0508 0.0227 0.028 -6.812 3.051 3.762 -2.431 1.089 1.342 -2.272 1.018 1.255 20 C 13 0.9808 -0.0056 0.1951 -0.0373 0.9757 0.2157 -0.1916 -0.2188 0.9568 -0.0027 -0.0023 0.005 -1.455 -1.235 2.69 -0.519 -0.441 0.96 -0.485 -0.412 0.897 21 H 1 -0.0574 -0.0708 0.9958 0.6083 0.7884 0.0912 0.7916 -0.611 0.0022 -0.0536 -0.0473 0.1009 -7.19 -6.351 13.541 -2.566 -2.266 4.832 -2.398 -2.118 4.517 22 C 13 -0.6515 0.6602 -0.3737 -0.4902 0.0096 0.8716 0.579 0.751 0.3174 -0.0021 -0.0019 0.0039 -1.097 -1.006 2.104 -0.392 -0.359 0.751 -0.366 -0.336 0.702 23 H 1 0.7877 -0.6139 -0.0515 0.2139 0.1942 0.9574 0.5778 0.7651 -0.2843 -0.0018 -0.0014 0.0032 -0.957 -0.757 1.714 -0.341 -0.27 0.612 -0.319 -0.253 0.572 24 H 1 -0.0295 -0.0334 0.999 0.8027 -0.5963 0.0038 0.5956 0.8021 0.0443 -0.0074 -5.0E-4 0.0079 -3.942 -0.273 4.215 -1.407 -0.098 1.504 -1.315 -0.091 1.406 25 H 1 0.9167 -0.3484 0.1958 0.3082 0.9281 0.209 -0.2545 -0.1312 0.9581 -0.0871 -0.0799 0.1669 -14.906 -13.674 28.58 -5.319 -4.879 10.198 -4.972 -4.561 9.533 26 B 11 0.9396 0.1235 0.3191 -0.334 0.5337 0.7769 0.0744 0.8366 -0.5428 -0.012 -0.005 0.017 -6.398 -2.653 9.05 -2.283 -0.947 3.229 -2.134 -0.885 3.019 27 H 1 -0.6304 0.7562 -0.1752 0.697 0.4521 -0.5566 0.3417 0.473 0.8121 -0.013 -0.0044 0.0174 -6.948 -2.357 9.306 -2.479 -0.841 3.32 -2.318 -0.786 3.104 28 H 1 0.1866 0.9263 -0.3275 0.5304 0.1856 0.8272 0.827 -0.328 -0.4566 -0.0024 -0.0021 0.0046 -0.325 -0.288 0.613 -0.116 -0.103 0.219 -0.108 -0.096 0.204 29 C 13 0.2696 0.9555 -0.1195 0.6271 -0.08 0.7749 0.7308 -0.2839 -0.6207 -0.0012 -8.0E-4 0.002 -0.641 -0.432 1.074 -0.229 -0.154 0.383 -0.214 -0.144 0.358 30 H 1 -0.0991 0.878 -0.4682 0.3777 0.4685 0.7986 0.9206 -0.0977 -0.378 -0.0012 -0.001 0.0022 -0.155 -0.137 0.292 -0.055 -0.049 0.104 -0.052 -0.046 0.097 31 C 13 0.1598 -0.3038 0.9392 0.6666 0.735 0.1244 0.7281 -0.6062 -0.32 -8.0E-4 -7.0E-4 0.0015 -0.108 -0.094 0.202 -0.038 -0.034 0.072 -0.036 -0.031 0.067 32 C 13 -0.297 0.861 -0.4129 0.3837 0.5036 0.7741 0.8744 0.0715 -0.48 -0.0011 -9.0E-4 0.0021 0.083 0.067 -0.149 0.03 0.024 -0.053 0.028 0.022 -0.05 33 O 17 0.5029 -0.1039 0.858 0.263 0.9641 -0.0374 0.8233 -0.2444 -0.5122 -0.0011 -2.0E-4 0.0013 0.076 0.017 -0.093 0.027 0.006 -0.033 0.025 0.006 -0.031 34 O 17 0.5881 0.6662 0.4586 -0.2037 -0.4267 0.8811 0.7827 -0.6116 -0.1153 -7.0E-4 -7.0E-4 0.0014 0.05 0.048 -0.098 0.018 0.017 -0.035 0.017 0.016 -0.033 35 O 17 0.0958 0.9627 -0.2532 0.2021 0.2303 0.9519 0.9747 -0.1423 -0.1725 -8.0E-4 -6.0E-4 0.0014 0.059 0.044 -0.102 0.021 0.016 -0.037 0.02 0.015 -0.034 36 O 17 0.0696 -0.6669 0.7419 0.0129 0.7442 0.6678 0.9975 0.0369 -0.0604 -5.0E-4 -5.0E-4 0.001 -0.072 -0.067 0.139 -0.026 -0.024 0.05 -0.024 -0.022 0.046 37 C 13 0.0485 0.8686 -0.4931 -0.0453 0.4951 0.8676 0.9978 -0.0198 0.0633 -4.0E-4 -4.0E-4 8.0E-4 -0.21 -0.206 0.416 -0.075 -0.074 0.148 -0.07 -0.069 0.139 38 H 1 -0.1635 0.8833 -0.4394 0.0996 0.4579 0.8834 0.9815 0.1007 -0.1628 -4.0E-4 -4.0E-4 8.0E-4 -0.204 -0.2 0.404 -0.073 -0.071 0.144 -0.068 -0.067 0.135 39 H 1 0.0499 -0.295 0.9542 -0.1802 0.937 0.2992 0.9824 0.1868 0.0064 -7.0E-4 -7.0E-4 0.0013 -0.363 -0.356 0.719 -0.129 -0.127 0.257 -0.121 -0.119 0.24 40 H 1 -0.2599 -0.3164 0.9123 0.6528 0.6387 0.4074 0.7116 -0.7014 -0.0405 -5.0E-4 -4.0E-4 9.0E-4 -0.061 -0.057 0.118 -0.022 -0.02 0.042 -0.02 -0.019 0.039 41 C 13 -0.4331 -0.3464 0.8321 0.5258 0.6528 0.5454 0.7321 -0.6737 0.1006 -4.0E-4 -4.0E-4 8.0E-4 -0.208 -0.197 0.405 -0.074 -0.07 0.145 -0.069 -0.066 0.135 42 H 1 -0.3645 -0.3137 0.8768 0.7152 0.5086 0.4793 -0.5963 0.8018 0.039 -5.0E-4 -5.0E-4 0.001 -0.269 -0.241 0.511 -0.096 -0.086 0.182 -0.09 -0.081 0.17 43 H 1 -0.3253 -0.4946 0.8059 0.6082 0.5432 0.5788 0.7241 -0.6784 -0.1241 -3.0E-4 -3.0E-4 6.0E-4 -0.171 -0.16 0.331 -0.061 -0.057 0.118 -0.057 -0.053 0.11 44 H 1 7.25660475e-01 1.11349860e+00 4.19010361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 6 8 8 8 8 6 1 1 1 6 1 1 1 1 -0.041644930 0.012798586 -0.071375739 -0.007810451 -0.015584589 0.006587753 0.000315857 -0.000246494 0.001954880 0.000550186 -0.001757020 0.000295280 -0.002423639 -0.011634613 0.003066314 0.000494941 0.000686121 -0.003302862 -0.001402110 0.001330953 -0.000312684 -0.000950540 0.000997360 -0.000327910 -0.000015932 0.002311227 -0.001732991 0.016312601 0.042102766 0.007390444 0.019545530 0.012548987 0.016067895 -0.048318700 -0.032405804 0.027175636 0.000890131 -0.001112236 0.000400838 0.001695804 0.003131751 0.000242554 0.038801997 0.023120085 -0.003002729 -0.005353904 -0.002040951 -0.005995702 -0.009523865 -0.002250664 0.006426117 0.001185633 0.002622087 0.001627570 0.001146055 -0.002830953 0.000863233 0.004827503 0.002464816 -0.001249161 0.001036577 -0.000111241 -0.000722682 -0.005337170 -0.003029599 -0.001487863 -0.000440984 -0.000686032 -0.000868064 -0.000673460 -0.000171199 0.001051672 -0.000709515 -0.000812151 0.000061269 0.052386761 -0.033137394 0.045938650 -0.009833325 0.002331034 -0.014749212 -0.006902157 0.003566155 -0.015148130 0.010881203 -0.000833189 -0.013376982 0.008521726 -0.010518601 -0.015735099 -0.062134921 -0.022712495 0.018246599 0.004229093 0.048414031 0.001952500 0.017403566 0.022666825 0.002080290 -0.009300860 -0.012363055 0.007500649 0.004428699 -0.015147528 -0.008020762 0.017172998 -0.006023062 -0.010344291 -0.009617211 -0.001579354 0.002985488 0.000818403 -0.000658700 -0.000661143 0.001285914 0.000798819 0.000290204 0.000925901 0.000733127 -0.000523998 0.001229114 0.009322098 0.001404427 0.000383581 -0.000672177 -0.000890510 -0.000503657 -0.000456454 0.000086355 -0.000220473 -0.001308718 0.000809237 0.016648028 -0.011862555 0.015322662 0.071375739 0.015869159 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7643 0.7621 0.7599 0.7607 0.7598 0.7600 0.7604 0.7601 0.7597 0.7600 0.7601 0.7596 0.7599 0.7596 0.7597 0.7595 0.7594 0.7595 0.7595 0.7595 0.7598 0.7599 0.7601 0.7602 0.7602 0.7601 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7600 0.7599 0.7599 0.7599 0.7599 0.7598 0.7598 0.7598 0.7597 0.7597 0.7598 0.7597 0.7598 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 0.7597 open 1 1 1 -1111.18547347638 -1111.18547399895 -0.000000522568 -1111.18547403424 -0.000000035288 -1111.18547403536 -0.000000001124 -1111.18547403620 -0.000000000838 -1111.18547403627 -0.000000000063 -1111.18547403626 0.000000000005 -1111.18547404 7 0.7597 1.100236372715e+03 -7.016527670316e+03 2.589655424402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572419936 LenY= 1572203246 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. 0.7597 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C O O O O C H H H C H H H H 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 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.01205 -0.01726 0.00139 -0.00034 -0.00578 -0.00140 -0.00086 0.00011 0.00174 0.04224 0.02459 0.06427 0.00002 0.00276 -0.01702 0.00988 0.01071 -0.00740 -0.00089 -0.00700 -0.00070 0.00895 0.00048 0.00037 -0.00069 0.04539 -0.00590 -0.00589 0.00133 -0.00002 -0.00010 0.00035 0.00066 0.00060 0.00714 0.00019 0.00032 0.00000 0.00001 0.00007 0.00087 0.00001 0.00001 0.00004 -0.00007 -13.55070 -19.40105 1.55985 -0.37982 -6.49996 -6.24683 -3.86227 0.47419 7.78637 13.64739 7.94426 20.76711 0.10625 12.35559 -19.13035 11.11157 12.03872 -8.32053 -3.98451 -7.87131 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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)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1111.185474 0.759736 0. 0.750068 4.747E-9 2.662E-6 5.9309671,3.5218905,-9.4528576,5.3175092,1.0931693,3.6193754 C01 [X(C16H21B1N3O4)] -1.0929178 -0.8589161 -0.061898 -0.000003329 -0.000002571 -0.000000546 0.000000883 -0.000001588 0.000002670 -0.000001394 0.000002472 0.000001617 -0.000002206 -0.000001910 -0.000002804 -0.000003538 0.000002455 0.000005386 0.000002561 0.000003966 -0.000001635 0.000000487 -0.000000136 0.000000889 -0.000000791 -0.000000024 0.000000350 -0.000000175 0.000000643 -0.000000938 0.000004918 -0.000001570 -0.000001121 -0.000002895 -0.000001155 -0.000004537 -0.000004922 0.000004936 0.000009247 -0.000001005 0.000001088 0.000001114 -0.000000685 0.000000384 -0.000002462 0.000006144 0.000002490 -0.000001136 -0.000000690 -0.000000672 -0.000000985 0.000001402 -0.000002988 -0.000001176 0.000001204 -0.000001219 -0.000000549 0.000000323 -0.000000124 -0.000000362 0.000000278 -0.000001194 0.000001323 0.000000591 -0.000000032 0.000000542 0.000001065 -0.000000574 0.000000238 0.000000186 -0.000000416 0.000000036 0.000000523 -0.000000831 -0.000000284 0.000000377 -0.000000746 -0.000000038 -0.000002959 -0.000000137 0.000004208 0.000003773 0.000000901 -0.000006114 0.000000102 -0.000001526 -0.000002949 0.000006437 0.000004639 0.000003732 -0.000001845 -0.000000191 -0.000000756 0.000005588 -0.000012990 0.000000555 -0.000001170 0.000001488 -0.000001723 -0.000008875 -0.000000968 0.000002253 0.000000905 -0.000001479 -0.000001579 -0.000001303 -0.000000160 -0.000001143 -0.000001121 0.000006296 -0.000000063 0.000001351 0.000000090 0.000001567 -0.000000173 0.000000868 -0.000000221 -0.000000291 0.000000760 -0.000000948 -0.000000341 0.000000055 -0.000000708 -0.000000439 0.000004674 -0.000002421 0.000000780 -0.000001302 0.000000995 -0.000000343 -0.000000627 0.000000692 -0.000000078 -0.000000997 0.000000068 0.000000689 -0.000000079 -0.000000283 308.9998999999999 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.135,-.5528,.9774;-.0917,-2.0658,-.6445;-.9099,-3.1903,-1.1837;-1.703,-3.6267,.073;-1.709,-2.4045,1.0197;-1.5773,-2.7893,-1.9606;-.3028,-3.993,-1.6215;-1.1885,-4.4673,.5623;-1.627,-2.6753,2.0811;-.5338,-1.6889,.5742;.8758,-1.318,-1.0722;1.0518,-.399,-.06;-2.7207,-3.9566,-.1701;-2.5961,-1.7688,.8787;2.0692,.5637,-.1965;2.6881,1.1208,.9271;2.4688,.9598,-1.4794;3.6707,2.0939,.7622;2.404,.7873,1.9237;3.4508,1.9327,-1.6296;2.0017,.5014,-2.3503;4.0522,2.5122,-.5115;4.1473,2.5237,1.6459;3.7401,2.2469,-2.6343;4.8196,3.2789,-.6339;-.227,.2675,2.1865;.3248,1.3017,2.4665;-1.1338,-.1548,2.8709;-1.2246,1.0448,-2.4869;-1.5529,1.2143,-3.5215;-2.4069,.6361,-1.6432;-.5251,2.3034,-2.0143;-2.6229,-.4857,-1.255;-.0566,3.1346,-2.7431;-.4572,2.3424,-.6865;-3.2205,1.6594,-1.4054;-4.33,1.41,-.5562;-4.8857,2.3517,-.4955;-4.9684,.6159,-.9685;-3.9852,1.1097,.4439;.2364,3.4391,-.1078;.2215,3.2642,.9729;1.2727,3.472,-.4729;-.266,4.3846,-.3578;-.5021,.2152,-2.4793; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 129 C1[X(C16H21BN3O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9998999999999 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.135,-.5528,.9774;-.0917,-2.0658,-.6445;-.9099,-3.1903,-1.1837;-1.703,-3.6267,.073;-1.709,-2.4045,1.0197;-1.5773,-2.7893,-1.9606;-.3028,-3.993,-1.6215;-1.1885,-4.4673,.5623;-1.627,-2.6753,2.0811;-.5338,-1.6889,.5742;.8758,-1.318,-1.0722;1.0518,-.399,-.06;-2.7207,-3.9566,-.1701;-2.5961,-1.7688,.8787;2.0692,.5637,-.1965;2.6881,1.1208,.9271;2.4688,.9598,-1.4794;3.6707,2.0939,.7622;2.404,.7873,1.9237;3.4508,1.9327,-1.6296;2.0017,.5014,-2.3503;4.0522,2.5122,-.5115;4.1473,2.5237,1.6459;3.7401,2.2469,-2.6343;4.8196,3.2789,-.6339;-.227,.2675,2.1865;.3248,1.3017,2.4665;-1.1338,-.1548,2.8709;-1.2246,1.0448,-2.4869;-1.5529,1.2143,-3.5215;-2.4069,.6361,-1.6432;-.5251,2.3034,-2.0143;-2.6229,-.4857,-1.255;-.0566,3.1346,-2.7431;-.4572,2.3424,-.6865;-3.2205,1.6594,-1.4054;-4.33,1.41,-.5562;-4.8857,2.3517,-.4955;-4.9684,.6159,-.9685;-3.9852,1.1097,.4439;.2364,3.4391,-.1078;.2215,3.2642,.9729;1.2727,3.472,-.4729;-.266,4.3846,-.3578;-.5021,.2152,-2.4793; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 12 16 16 16 16 12 1 1 1 12 1 1 1 1 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 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0 0 0 0 0 0 1 1 1 0 1 1 1 1 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 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_2COOMe_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 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 29 29 29 29 31 31 32 32 35 36 37 37 37 41 41 41 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 33 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 30 31 32 45 33 36 34 35 41 37 38 39 40 42 43 44 1.3786 1.393 1.5053 1.4915 1.35 1.2955 1.5488 1.0999 1.0975 1.546 1.1003 1.0971 1.0984 1.4462 1.1005 2.6263 1.3785 1.4073 1.3985 1.4009 1.3927 1.0886 1.3904 1.0895 1.3938 1.0922 1.3956 1.0917 1.0917 1.2052 1.212 1.0987 1.5089 1.5155 1.1002 1.2066 1.3288 1.2006 1.3302 1.4208 1.4192 1.0951 1.0992 1.0996 1.0949 1.0993 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 3 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 30 30 30 31 31 32 29 29 33 29 29 34 6 32 31 36 36 36 38 38 39 35 35 35 42 42 43 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 31 31 31 32 32 32 33 35 36 37 37 37 37 37 37 41 41 41 41 41 41 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 33 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 31 32 45 32 45 45 33 36 36 34 35 35 31 41 37 38 39 40 39 40 40 42 43 44 43 44 44 101.1 124.5624 134.1307 110.9281 136.5105 112.4236 101.5353 108.2625 113.0864 111.4152 113.6298 108.699 106.0284 109.6726 112.3318 109.4773 111.7046 107.61 113.3611 101.4986 112.4157 111.0401 109.051 109.2539 111.8131 109.5845 135.386 113.9575 103.7545 112.9037 128.5776 118.5019 120.9661 119.2406 119.7922 119.6965 119.8643 120.438 119.8863 119.3924 120.7211 120.7315 119.1415 120.1256 120.5536 119.2107 120.2328 119.3085 120.3741 120.3153 122.9642 116.337 120.6876 109.5263 107.6679 108.6028 114.3507 107.8458 108.7219 124.895 111.7881 123.286 124.4593 111.048 124.4535 131.1299 117.0065 116.7676 106.1845 110.8905 110.3053 110.3165 110.0963 109.0258 105.785 110.3699 110.3778 110.205 110.8294 109.2392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 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 2 4 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 3 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 30 30 32 32 45 45 30 30 31 31 45 45 29 36 29 33 29 34 32 32 32 31 31 31 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 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 29 29 29 29 29 29 29 29 29 29 29 29 31 31 31 31 32 32 35 35 35 36 36 36 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 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 33 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 31 31 31 31 31 31 32 32 32 32 32 32 33 33 36 36 35 35 41 41 41 37 37 37 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 33 33 33 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 31 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 33 36 33 36 33 36 34 35 34 35 34 35 6 6 37 37 41 41 42 43 44 38 39 40 -4.6546 -171.6284 170.7608 3.7869 4.5781 -176.9539 -170.1599 8.3081 -175.2487 3.5362 -1.5226 177.2623 -12.667 104.705 -134.7874 172.0972 -70.5307 49.9769 -172.9888 -2.9642 3.466 173.4905 174.7285 -0.4574 22.4253 -95.6825 144.7006 -92.6366 149.2557 29.6387 144.169 26.0613 -93.5557 -41.8776 68.9538 -165.0813 -143.1216 -23.9809 92.6297 -24.8841 94.2566 -149.1328 94.2046 -146.6547 -30.0441 -176.2899 17.1472 -55.5059 137.9311 64.8126 -101.7504 107.7465 -2.7338 178.6289 29.4174 -150.9651 -152.1884 27.4291 -178.5377 1.8546 1.8469 -177.7608 178.5023 -1.3183 -1.8757 178.3037 -0.4969 179.9275 179.1085 -0.4671 0.5493 -178.8283 -179.6326 0.9899 -0.8258 179.6943 178.7456 -0.7343 0.7988 -179.7211 -179.83 -0.3499 105.1218 -72.9045 -133.9498 48.0239 -12.8965 169.0771 -20.9825 161.2116 -142.9338 39.2604 96.4983 -81.3075 -13.4518 164.3558 -176.5264 5.4101 176.8928 -0.9132 -177.3653 -58.168 62.6878 -178.9477 -59.0967 61.7856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00137 0.00272 0.00299 0.00331 0.00380 0.00426 0.00708 0.00861 0.01080 0.01246 0.01513 0.01673 0.01807 0.01844 0.01879 0.01944 0.02026 0.02330 0.02440 0.02533 0.02659 0.02817 0.02921 0.02997 0.03038 0.03098 0.03431 0.03541 0.03831 0.03932 0.04237 0.04402 0.04553 0.04676 0.04724 0.05174 0.05614 0.05895 0.06514 0.06916 0.07155 0.08132 0.08229 0.08238 0.08281 0.08375 0.08430 0.08484 0.09839 0.09965 0.10911 0.11197 0.11407 0.11730 0.12200 0.12439 0.12753 0.13361 0.13450 0.14892 0.15523 0.18170 0.18467 0.18976 0.19166 0.19174 0.19306 0.19328 0.19804 0.20556 0.21087 0.22033 0.22881 0.23266 0.23494 0.23583 0.24107 0.24293 0.25058 0.25258 0.25455 0.27293 0.27460 0.29262 0.30111 0.31114 0.32631 0.33548 0.34005 0.34242 0.34484 0.34507 0.34575 0.34638 0.34710 0.34803 0.35018 0.35020 0.35064 0.35272 0.35578 0.35773 0.35991 0.36225 0.36407 0.36477 0.36671 0.36967 0.37186 0.37486 0.39493 0.39863 0.40369 0.42996 0.43567 0.46174 0.47966 0.49191 0.49596 0.49990 0.50577 0.51485 0.53991 0.61973 0.66811 0.92891 0.95320 2.25851 Angle between quadratic step and forces= 80.80 degrees. 1 2 0.00053902 0.00000051 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.60526 2.63238 2.84460 2.81856 2.55122 2.44822 2.92675 2.07844 2.07402 2.92159 2.07929 2.07326 2.07566 2.73292 2.07961 4.96305 2.60492 2.65932 2.64285 2.64724 2.63189 2.05715 2.62744 2.05879 2.63392 2.06387 2.63735 2.06303 2.06294 2.27746 2.29040 2.07619 2.85132 2.86379 2.07907 2.28010 2.51110 2.26882 2.51367 2.68486 2.68199 2.06948 2.07716 2.07803 2.06913 2.07729 2.07777 1.76453 2.17402 2.34102 1.93606 2.38256 1.96216 1.77213 1.88954 1.97373 1.94456 1.98321 1.89716 1.85055 1.91415 1.96056 1.91074 1.94961 1.87815 1.97852 1.77148 1.96202 1.93801 1.90330 1.90684 1.95151 1.91261 2.36293 1.98893 1.81086 1.97054 2.24410 2.06825 2.11126 2.08114 2.09077 2.08910 2.09203 2.10204 2.09241 2.08379 2.10698 2.10716 2.07941 2.09659 2.10406 2.08062 2.09846 2.08233 2.10093 2.09990 2.14613 2.03046 2.10640 1.91159 1.87916 1.89548 1.99580 1.88227 1.89756 2.17983 1.95107 2.15175 2.17222 1.93815 2.17212 2.28865 2.04215 2.03798 1.85327 1.93540 1.92519 1.92539 1.92154 1.90286 1.84630 1.92632 1.92646 1.92344 1.93434 1.90658 -0.08124 -2.99548 2.98034 0.06609 0.07990 -3.08843 -2.96985 0.14500 -3.05867 0.06172 -0.02657 3.09381 -0.22108 1.82745 -2.35248 3.00366 -1.23099 0.87226 -3.01922 -0.05173 0.06049 3.02798 3.04959 -0.00798 0.39140 -1.66997 2.52550 -1.61681 2.60500 0.51729 2.51622 0.45486 -1.63285 -0.73090 1.20347 -2.88121 -2.49794 -0.41855 1.61669 -0.43431 1.64509 -2.60286 1.64418 -2.55961 -0.52437 -3.07684 0.29927 -0.96876 2.40735 1.13119 -1.77588 1.88053 -0.04771 3.11766 0.51343 -2.63484 -2.65619 0.47873 -3.11607 0.03237 0.03223 -3.10251 3.11545 -0.02301 -0.03274 3.11199 -0.00867 3.14033 3.12603 -0.00815 0.00959 -3.12114 -3.13518 0.01728 -0.01441 3.13626 3.11970 -0.01282 0.01394 -3.13672 -3.13863 -0.00611 1.83472 -1.27242 -2.33787 0.83817 -0.22509 2.95095 -0.36621 2.81367 -2.49467 0.68522 1.68421 -1.41908 -0.23478 2.86855 -3.08097 0.09442 3.08736 -0.01594 -3.09561 -1.01522 1.09411 -3.12323 -1.03143 1.07836 0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00016 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00007 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00002 -0.00004 -0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 0.00002 0.00010 -0.00010 0.00000 -0.00006 0.00013 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00028 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00017 -0.00011 0.00010 0.00004 0.00007 0.00012 0.00015 0.00011 0.00007 0.00001 -0.00003 0.00013 0.00017 0.00014 0.00030 0.00034 0.00031 0.00015 -0.00002 0.00002 -0.00015 -0.00016 0.00001 -0.00019 -0.00022 -0.00022 -0.00018 -0.00021 -0.00021 -0.00020 -0.00024 -0.00023 -0.00067 -0.00064 -0.00063 0.00018 0.00019 0.00017 0.00020 0.00021 0.00019 0.00019 0.00020 0.00018 -0.00033 -0.00011 -0.00032 -0.00010 -0.00029 -0.00007 -0.00047 -0.00003 -0.00006 0.00003 0.00001 0.00006 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00006 0.00006 0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.4334,1.4272,1.0718;1.48,1.8194,-.8575;2.7943,1.9986,-1.5394;3.7167,2.3512,-.3463;3.0164,1.7936,.9142;3.0787,1.0398,-1.9972;2.7722,2.7688,-2.321;3.8102,3.4442,-.2608;3.132,2.4365,1.7971;1.6371,1.7488,.4816;.2491,1.6419,-1.2206;-.4169,1.435,-.0316;4.7269,1.94,-.4646;3.3514,.7757,1.1646;-1.8093,1.2344,-.0679;-2.6153,1.584,1.0202;-2.3915,.6833,-1.2167;-3.9865,1.3457,.9679;-2.1689,2.046,1.8991;-3.7617,.4503,-1.2553;-1.7611,.439,-2.071;-4.567,.7716,-.1617;-4.6072,1.6213,1.8232;-4.201,.0026,-2.1488;-5.6417,.5828,-.1945;.2632,1.0681,2.5237;-.7883,.7111,2.992;1.2574,1.1333,3.2139;.5124,-1.8087,-1.3625;.6557,-2.5033,-2.2015;1.7236,-1.847,-.4635;-.7871,-2.1783,-.6761;2.57,-.9889,-.4087;-1.6715,-2.8075,-1.1895;-.8383,-1.6737,.5535;1.7773,-2.9706,.244;2.8356,-3.0848,1.1828;2.7264,-4.0705,1.6473;3.812,-3.0038,.6845;2.7559,-2.2967,1.9455;-2.035,-1.8869,1.2891;-1.8978,-1.3617,2.24;-2.8965,-1.4717,.7469;-2.1957,-2.9618,1.4557;.4222,-.788,-1.7633; 0.3313048 0.2259630 0.1692591 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= 462 462 462 462 462 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1111.18547403627 -1111.18547404 1 0.7597 1.100236371187e+03 -7.016527667902e+03 2.589655423515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572419936 LenY= 1572203246 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. 0.7597 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13593 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.19D-14 1.00D-09 XBig12= 2.40D+02 4.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.19D-14 1.00D-09 XBig12= 3.05D+01 8.91D-01. 135 vectors produced by pass 2 Test12= 6.19D-14 1.00D-09 XBig12= 8.59D-01 2.10D-01. 135 vectors produced by pass 3 Test12= 6.19D-14 1.00D-09 XBig12= 1.52D-02 1.43D-02. 135 vectors produced by pass 4 Test12= 6.19D-14 1.00D-09 XBig12= 1.87D-04 1.12D-03. 135 vectors produced by pass 5 Test12= 6.19D-14 1.00D-09 XBig12= 2.01D-06 1.18D-04. 135 vectors produced by pass 6 Test12= 6.19D-14 1.00D-09 XBig12= 1.71D-08 9.13D-06. 71 vectors produced by pass 7 Test12= 6.19D-14 1.00D-09 XBig12= 1.59D-10 1.22D-06. 10 vectors produced by pass 8 Test12= 6.19D-14 1.00D-09 XBig12= 1.32D-12 8.29D-08. 3 vectors produced by pass 9 Test12= 6.19D-14 1.00D-09 XBig12= 1.14D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 6.19D-14 1.00D-09 XBig12= 1.79D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1030 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.424 16.220 162.208 5.305 5.574 210.157 268.057 21.787 183.462 6.761 12.350 251.954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C O O O O C H H H C H H H H 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 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.01205 -0.01726 0.00139 -0.00034 -0.00578 -0.00140 -0.00086 0.00011 0.00174 0.04224 0.02459 0.06427 0.00002 0.00276 -0.01702 0.00988 0.01071 -0.00740 -0.00089 -0.00700 -0.00070 0.00895 0.00048 0.00037 -0.00069 0.04539 -0.00590 -0.00589 0.00133 -0.00002 -0.00010 0.00035 0.00066 0.00060 0.00714 0.00019 0.00032 0.00000 0.00001 0.00007 0.00087 0.00001 0.00001 0.00004 -0.00007 -13.55057 -19.40104 1.55984 -0.37982 -6.49998 -6.24683 -3.86227 0.47419 7.78638 13.64741 7.94424 20.76712 0.10625 12.35561 -19.13039 11.11161 12.03876 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0.9886 0.03 0.8975 0.1464 -0.416 0.4156 0.0344 0.9089 -0.0706 0.035 0.0356 -9.475 4.702 4.773 -3.381 1.678 1.703 -3.161 1.568 1.592 2 C 13 -0.1759 0.9758 0.1295 0.7411 0.0447 0.67 -0.648 -0.2138 0.731 -0.0027 -0.0015 0.0042 -0.365 -0.2 0.564 -0.13 -0.071 0.201 -0.122 -0.067 0.188 3 C 13 0.5322 -0.1771 0.8279 -0.1141 0.954 0.2774 0.8389 0.242 -0.4875 -0.0025 -0.0023 0.0048 -0.335 -0.306 0.641 -0.12 -0.109 0.229 -0.112 -0.102 0.214 4 C 13 -0.158 0.9578 0.24 0.036 -0.2373 0.9708 0.9868 0.162 0.003 -0.0054 -0.0023 0.0077 -0.726 -0.308 1.033 -0.259 -0.11 0.369 -0.242 -0.103 0.345 5 C 13 0.0583 0.9979 -0.0277 0.7325 -0.024 0.6803 -0.6783 0.06 0.7324 -0.0019 -0.001 0.0029 -1.005 -0.522 1.527 -0.359 -0.186 0.545 -0.335 -0.174 0.509 6 H 1 -0.3206 0.9397 0.1195 0.7001 0.1501 0.6981 -0.6381 -0.3074 0.706 -0.0014 -0.001 0.0023 -0.741 -0.51 1.252 -0.265 -0.182 0.447 -0.247 -0.17 0.417 7 H 1 -0.0193 0.6209 0.7836 0.623 -0.6056 0.4952 0.782 0.4977 -0.3752 -0.0017 -0.0015 0.0032 -0.913 -0.816 1.729 -0.326 -0.291 0.617 -0.305 -0.272 0.577 8 H 1 -0.3688 0.9123 0.1778 -0.0967 -0.228 0.9689 0.9244 0.3402 0.1723 -0.0038 -0.0029 0.0067 -2.035 -1.553 3.589 -0.726 -0.554 1.281 -0.679 -0.518 1.197 9 H 1 0.5588 -0.0171 0.8292 0.8228 0.1371 -0.5516 -0.1042 0.9904 0.0907 -0.1648 -0.1588 0.3236 -6.356 -6.124 12.48 -2.268 -2.185 4.453 -2.12 -2.043 4.163 10 N 14 -0.5661 -0.2079 0.7977 0.8037 0.076 0.5901 -0.1833 0.9752 0.1241 -0.1127 -0.1064 0.2191 -4.347 -4.105 8.452 -1.551 -1.465 3.016 -1.45 -1.369 2.819 11 N 14 0.9354 0.1421 -0.3237 0.3344 -0.0579 0.9407 -0.115 0.9882 0.1017 -0.2505 -0.2409 0.4914 -9.661 -9.292 18.953 -3.447 -3.316 6.763 -3.223 -3.1 6.322 12 N 14 0.2558 0.5704 0.7805 -0.3221 0.8116 -0.4875 0.9115 0.1267 -0.3913 -0.0013 -0.0011 0.0024 -0.673 -0.606 1.279 -0.24 -0.216 0.456 -0.224 -0.202 0.427 13 H 1 0.1544 0.874 0.4607 -0.0369 -0.4609 0.8867 0.9873 -0.1539 -0.039 -0.0039 -0.0028 0.0068 -2.104 -1.498 3.602 -0.751 -0.535 1.285 -0.702 -0.5 1.202 14 H 1 -0.1179 0.9609 -0.2507 -0.2293 0.2193 0.9483 0.9662 0.1693 0.1945 -0.0403 0.0139 0.0264 -5.405 1.86 3.545 -1.929 0.664 1.265 -1.803 0.62 1.183 15 C 13 -0.2022 0.6511 0.7315 0.9652 0.2591 0.0361 -0.166 0.7134 -0.6808 -0.027 -0.0234 0.0503 -3.619 -3.134 6.753 -1.291 -1.118 2.41 -1.207 -1.046 2.253 16 C 13 -0.6469 0.2924 0.7043 0.7291 0.5078 0.4588 -0.2235 0.8103 -0.5417 -0.0261 -0.02 0.046 -3.498 -2.682 6.179 -1.248 -0.957 2.205 -1.167 -0.894 2.061 17 C 13 -0.1331 0.9047 -0.4047 -0.3037 0.3514 0.8856 0.9434 0.2408 0.228 -0.0263 0.0103 0.0159 -3.523 1.388 2.135 -1.257 0.495 0.762 -1.175 0.463 0.712 18 C 13 -0.152 -0.6903 0.7074 -0.2622 0.7182 0.6445 0.953 0.0875 0.2901 -0.0066 -5.0E-4 0.0071 -3.529 -0.275 3.804 -1.259 -0.098 1.357 -1.177 -0.092 1.269 19 H 1 -0.1482 0.9124 -0.3815 -0.1192 0.3665 0.9227 0.9818 0.1822 0.0544 -0.0253 0.011 0.0142 -3.394 1.483 1.911 -1.211 0.529 0.682 -1.132 0.495 0.637 20 C 13 0.1017 0.9508 -0.2928 0.9868 -0.1336 -0.091 0.1257 0.2797 0.9518 -0.0028 -4.0E-4 0.0032 -1.476 -0.228 1.704 -0.527 -0.081 0.608 -0.492 -0.076 0.569 21 H 1 -0.2132 0.2852 0.9344 0.9673 0.1964 0.1608 -0.1376 0.9381 -0.3178 -0.0266 -0.0221 0.0487 -3.571 -2.969 6.54 -1.274 -1.06 2.334 -1.191 -0.99 2.182 22 C 13 0.0212 0.7781 -0.6278 -0.2316 0.6147 0.754 0.9726 0.1294 0.1933 -0.0016 -0.0013 0.0029 -0.843 -0.716 1.559 -0.301 -0.255 0.556 -0.281 -0.239 0.52 23 H 1 -0.0934 0.9821 -0.1637 6.0E-4 0.1645 0.9864 0.9956 0.092 -0.016 -0.0013 -5.0E-4 0.0018 -0.673 -0.279 0.952 -0.24 -0.1 0.34 -0.225 -0.093 0.318 24 H 1 -0.1206 0.336 0.9341 -0.1131 0.9302 -0.3492 0.9862 0.1478 0.0742 -0.0039 -5.0E-4 0.0044 -2.081 -0.267 2.347 -0.742 -0.095 0.838 -0.694 -0.089 0.783 25 H 1 0.9684 0.2159 0.1251 -0.0566 -0.2981 0.9529 -0.243 0.9298 0.2764 -0.1246 -0.1135 0.2381 -21.327 -19.441 40.769 -7.61 -6.937 14.547 -7.114 -6.485 13.599 26 B 11 0.554 -0.1151 0.8245 -0.245 0.924 0.2935 0.7956 0.3646 -0.4838 -0.0224 -0.0012 0.0237 -11.97 -0.653 12.623 -4.271 -0.233 4.504 -3.993 -0.218 4.211 27 H 1 -0.63 -0.3497 0.6934 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chk=39_2COOMe_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 39 40 41 42 43 44 45 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 12 16 16 16 16 12 1 1 1 12 1 1 1 1 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 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0 0 0 0 0 0 1 1 1 0 1 1 1 1 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 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_2COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1038 A 1038 1581 1179 88 87 2215.4924611967 45 45 45 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 -0.0420620331 0.000000 2.229587 0.000000 3.566310 1.491520 0.000000 3.693915 2.355251 1.548772 0.000000 2.613568 2.345152 2.472088 1.546038 0.000000 4.070093 2.112457 1.099862 2.202799 3.007937 0.000000 4.333635 2.170935 1.097522 2.228432 3.387729 1.785567 0.000000 4.152948 2.902769 2.180998 1.100310 2.176083 3.054741 2.403777 0.000000 2.971117 3.186998 3.382045 2.223380 1.098391 4.043549 4.147121 2.389626 0.000000 1.378646 1.350049 2.342175 2.318004 1.446199 2.953759 3.191074 2.854473 2.106789 0.000000 2.309808 1.295540 2.589760 3.645816 3.498282 2.995302 2.974282 4.105005 4.248476 2.198956 0.000000 1.392994 2.104235 3.592039 4.245598 3.579110 4.029677 4.146093 4.685894 4.116056 2.140223 1.378465 0.000000 4.588880 3.272863 2.212159 1.097120 2.201927 2.423999 2.820320 1.773354 2.811728 3.237106 4.550969 5.186635 0.000000 2.991231 2.946241 3.019553 2.213334 1.100480 3.184509 4.056790 3.059993 1.790704 2.086184 4.007974 4.008140 2.429461 0.000000 2.523007 3.432899 4.893088 5.644603 4.956185 5.258489 5.331072 6.041456 5.416630 3.527600 2.394131 1.407251 6.586137 5.325551 0.000000 3.053159 4.511338 5.998929 6.523060 5.636539 6.466966 6.449160 6.810884 5.861904 4.289532 3.637243 2.441628 7.499306 6.022876 1.398536 0.000000 3.710846 4.050693 5.359742 6.391406 5.917601 5.537039 5.677349 6.855493 6.531938 4.499873 2.809242 2.422537 7.267524 6.217669 1.400858 2.421805 0.000000 4.421862 5.782597 7.258918 7.878935 7.017356 7.668201 7.649899 8.167109 7.249185 5.658950 4.776786 3.707981 8.850361 7.362575 2.413612 1.392739 2.784814 0.000000 2.799946 4.578708 6.038162 6.306836 5.284063 6.612908 6.538036 6.509255 5.316324 4.072325 3.967751 2.677808 7.290517 5.711995 2.158039 1.088596 3.408013 2.158917 0.000000 4.895729 5.432094 6.742326 7.769583 7.242415 6.905651 7.014431 8.202817 7.796509 5.818031 4.184211 3.695249 8.654525 7.520439 2.415906 2.788824 1.390384 2.407263 3.877266 0.000000 3.958460 3.725968 4.844256 6.052932 5.793980 4.877476 5.103034 6.583911 6.549459 4.447350 2.492210 2.637847 6.850410 6.059710 2.155784 3.405344 1.089465 3.874192 4.302377 2.160503 0.000000 5.191891 6.176444 7.589018 8.435065 7.727219 7.867499 7.906664 8.793823 8.116947 6.313488 5.007418 4.204885 9.372030 8.028704 2.797913 2.422070 2.419456 1.393813 3.409092 1.395624 3.410173 0.000000 5.100016 6.654247 8.138301 8.632931 7.679511 8.602664 8.540844 8.861091 7.782099 6.388093 5.731431 4.586280 9.615714 8.030408 3.399183 2.148012 3.876877 1.092153 2.476131 3.400493 4.966186 2.159525 0.000000 5.820588 6.102615 7.299991 8.453146 8.042360 7.354740 7.503775 8.921274 8.675704 6.637125 4.832437 4.566633 9.289670 8.283390 3.401165 3.880496 2.146282 3.400579 4.968934 1.091709 2.479833 2.161925 4.308388 0.000000 6.262908 7.258639 8.659132 9.525323 8.812382 8.916504 8.949561 9.875829 9.185983 7.402594 6.072653 5.296446 10.460627 9.097274 3.889548 3.411394 3.408688 2.161757 4.310977 2.162763 4.312930 1.091663 2.493986 2.496348 0.000000 1.505299 3.671112 4.876572 4.670135 3.270608 5.325929 5.714708 5.097111 3.260492 2.553667 3.788048 2.669542 5.441977 3.386628 3.322471 3.288178 4.602766 4.534001 2.694747 5.555318 5.060093 5.534447 4.951501 6.549515 6.518600 0.000000 2.385918 4.603443 5.918306 5.842070 4.468208 6.320842 6.718529 6.260755 4.446816 3.641668 4.437205 3.131129 6.623927 4.525523 3.267837 2.826223 4.503707 3.837671 2.209622 5.191121 5.162748 4.922165 4.096117 6.210926 5.807364 1.205181 0.000000 2.313825 4.134716 5.069946 4.495164 2.969626 5.520920 5.966883 4.891862 2.686978 2.826385 4.576025 3.664288 5.120528 2.951615 4.492686 4.473537 5.757275 5.708532 3.781684 6.755031 6.125610 6.741575 6.046910 7.735011 7.714771 1.212028 2.100581 0.000000 4.049973 3.788679 4.442253 5.348356 4.942529 3.886148 5.194072 6.299361 5.904831 4.161802 3.463522 3.627158 5.711423 4.596140 4.040570 5.193283 3.829319 5.968336 5.717163 4.835515 3.274617 5.822398 6.937135 5.110307 6.705000 4.841465 5.196355 5.491174 0.000000 5.119805 4.601274 5.027836 6.031430 5.808870 4.297205 5.682316 7.006453 6.820798 5.122703 4.279057 4.622707 6.271693 5.417483 4.959712 6.146991 4.517703 6.812522 6.744627 5.397441 3.809907 6.493289 7.804441 5.465334 7.294533 5.936018 6.276135 6.550838 1.098673 0.000000 3.839542 3.695605 4.134373 4.648849 4.101585 3.538675 5.084865 5.691443 5.044109 3.718930 3.862691 3.942104 4.833351 3.489830 4.704561 5.727114 4.889162 6.696868 5.990800 5.999424 4.466952 6.820596 7.572173 6.431367 7.760483 4.421980 4.979362 4.756354 1.508853 2.142868 0.000000 4.188611 4.599421 5.569461 6.396142 5.724635 5.200573 6.312561 7.274706 6.540171 4.758077 3.995589 3.689023 6.885496 5.407549 3.614039 4.513892 3.324897 5.035652 5.136747 4.011602 3.121695 4.822259 5.939435 4.310411 5.605624 4.677714 4.669422 5.502638 1.515452 2.124693 2.541427 0.000000 3.548824 3.045684 3.202189 3.532038 3.113049 2.626332 4.221147 4.605702 4.112780 3.026155 3.600989 3.865108 3.637795 2.489872 4.923129 5.962309 5.297698 7.094594 6.082289 6.548155 4.853976 7.355123 7.956574 7.061003 8.363569 4.260432 5.072756 4.398827 2.411523 3.028581 1.206577 3.571668 0.000000 5.241780 5.608055 6.569966 7.507088 6.897161 6.165867 7.219524 8.366337 7.713202 5.873562 4.846352 4.573168 8.000218 6.603771 4.196880 5.005935 3.564369 5.221414 5.774376 3.871242 3.365289 4.717036 6.108138 3.900694 5.314811 5.705312 5.535780 6.595280 2.407701 2.555896 3.602249 1.200606 4.680523 0.000000 3.391373 4.423526 5.573389 6.144811 5.197186 5.404838 6.405840 6.961723 5.848461 4.224508 3.914579 3.191302 6.713242 4.891461 3.128256 3.740116 3.331889 4.381759 4.173419 4.040953 3.493380 4.516006 5.164661 4.628211 5.359504 3.551361 3.411097 4.398714 2.348174 3.242055 2.761884 1.330175 3.607184 2.240045 0.000000 4.672385 4.923976 5.376580 5.694857 4.968007 4.774887 6.364701 6.748114 5.786540 4.727380 5.075007 4.929456 5.771974 4.166456 5.535542 6.375087 5.732624 7.237109 6.593787 6.680598 5.431866 7.376907 8.021286 7.092624 8.237773 4.878516 5.261949 5.092361 2.351764 2.730768 1.328817 2.837366 2.231915 3.738395 2.935832 0.000000 5.112814 5.481952 5.766562 5.715348 4.889110 5.213795 6.822412 6.757381 5.563334 5.029084 5.899871 5.699318 5.616000 3.894832 6.464854 7.178919 6.875921 8.137378 7.203052 7.871789 6.643375 8.454483 8.829108 8.375267 9.338821 5.065763 5.551125 4.940547 3.674776 4.067378 2.340674 4.171495 2.645027 5.100798 3.985576 1.419249 0.000000 5.984441 6.520640 6.855217 6.796611 5.916815 6.286629 7.907324 7.828571 6.521377 6.034031 6.855236 6.558197 6.677416 4.910072 7.187227 7.803918 7.549441 8.652206 7.838349 8.423673 7.368864 8.939402 9.284928 8.887634 9.750482 5.765462 6.084829 5.629564 4.367694 4.643046 3.225676 4.617786 3.707826 5.383709 4.432652 2.019900 1.095122 0.000000 5.585535 5.574871 5.568244 5.454166 4.868297 4.907104 6.590671 6.516938 5.594419 5.230501 6.156808 6.172445 5.157343 3.837588 7.080014 7.903850 7.462703 8.933926 7.921324 8.547143 7.106703 9.229160 9.673218 9.015191 10.149349 5.705862 6.347273 5.480855 4.062689 4.305991 2.648993 4.866674 2.607161 5.798149 4.838560 2.082073 1.099186 1.800943 0.000000 4.474880 5.140717 5.531342 5.270573 4.226320 5.175044 6.622878 6.239997 4.750482 4.445298 5.641029 5.282148 5.257662 3.225494 6.112516 6.690731 6.736101 7.725462 6.566224 7.763346 6.634751 8.214606 8.341519 8.393346 9.131885 4.227255 4.764815 3.952154 4.026655 4.653089 2.659129 4.409067 2.699456 5.448899 3.904352 2.075252 1.099648 1.798910 1.790393 0.000000 4.138052 5.540737 6.813237 7.329339 6.261232 6.746482 7.603775 8.061635 6.756390 5.230187 4.895786 3.924010 7.965220 6.009827 3.410959 3.529359 3.607159 3.789618 3.982167 3.862311 4.095761 3.947542 4.382773 4.481132 4.616118 3.941813 3.347156 4.864813 3.677844 4.450246 4.147375 2.346124 4.989542 2.668913 1.420768 4.098847 5.016928 5.250549 5.983387 4.853030 0.000000 3.817972 5.578784 6.898630 7.210922 5.988505 6.963154 7.724748 7.869675 6.318353 5.026177 5.060323 3.895492 7.880519 5.768707 3.474727 3.268045 4.046500 3.648457 3.435429 4.355959 4.673980 4.176589 4.051306 5.140784 4.870842 3.264049 2.468334 4.138649 4.357355 5.248878 4.545197 3.225542 5.207264 3.728662 2.015893 4.480899 5.147002 5.391855 6.141455 4.755784 1.094935 0.000000 4.426837 5.706025 7.046655 7.716498 6.756575 7.038461 7.715397 8.376231 7.260840 5.567318 4.843624 3.899167 8.439404 6.652842 3.027983 3.080777 2.958822 3.028994 3.772366 2.907142 3.588986 2.940839 3.694787 3.501523 3.555790 4.426110 3.774733 5.488711 4.022915 4.730323 4.790756 2.640804 5.608134 2.652346 2.077063 4.933943 5.970663 6.259529 6.881480 5.836638 1.099253 1.799624 0.000000 5.130524 6.459187 7.646984 8.150590 7.076151 7.466858 8.472466 8.947292 7.592284 6.150486 5.859529 4.970726 8.696983 6.694987 4.480878 4.585854 4.523973 4.690359 5.027412 4.630762 4.918563 4.709243 5.191802 5.079496 5.211738 4.840054 4.222590 5.637756 4.075040 4.660102 4.504124 2.672579 5.484562 2.701091 2.077355 4.153688 5.040203 5.049108 6.057145 5.019997 1.099507 1.806646 1.792706 0.000000 3.597856 2.956026 3.666376 4.766191 4.534603 3.233012 4.299353 5.625654 5.515181 3.598676 2.495820 2.940188 5.259178 4.426908 3.456001 4.754043 3.221876 5.607932 5.306481 4.392773 2.523365 5.467180 6.630447 4.706154 6.411861 4.674199 5.130776 5.400069 1.100198 1.785698 2.122388 2.139474 2.547208 2.964970 2.782283 3.260195 4.447323 5.264613 4.731962 4.634319 4.069706 4.662344 4.216907 4.684079 0.000000 C16H21BN3O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9998999999999 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;37,41,29,31,32,33,34,36,35/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.2;4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHBHHCHC3C3O1O1OOCHHHCHHHH/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;s29;s31;s32;s32;s31;s36;s37;s37;s37;s35;s41;s41;s41;s29;/rC:.4334,1.4272,1.0718;1.48,1.8194,-.8575;2.7943,1.9986,-1.5394;3.7167,2.3512,-.3463;3.0164,1.7936,.9142;3.0787,1.0398,-1.9972;2.7722,2.7688,-2.321;3.8102,3.4442,-.2608;3.132,2.4365,1.7971;1.6371,1.7488,.4816;.2491,1.6419,-1.2206;-.4169,1.435,-.0316;4.7269,1.94,-.4646;3.3514,.7757,1.1646;-1.8093,1.2344,-.0679;-2.6153,1.584,1.0202;-2.3915,.6833,-1.2167;-3.9865,1.3457,.9679;-2.1689,2.046,1.8991;-3.7617,.4503,-1.2553;-1.7611,.439,-2.071;-4.567,.7716,-.1617;-4.6072,1.6213,1.8232;-4.201,.0026,-2.1488;-5.6417,.5828,-.1945;.2632,1.0681,2.5237;-.7883,.7111,2.992;1.2574,1.1333,3.2139;.5124,-1.8087,-1.3625;.6557,-2.5033,-2.2015;1.7236,-1.847,-.4635;-.7871,-2.1783,-.6761;2.57,-.9889,-.4087;-1.6715,-2.8075,-1.1895;-.8383,-1.6737,.5535;1.7773,-2.9706,.244;2.8356,-3.0848,1.1828;2.7264,-4.0705,1.6473;3.812,-3.0038,.6845;2.7559,-2.2967,1.9455;-2.035,-1.8869,1.2891;-1.8978,-1.3617,2.24;-2.8965,-1.4717,.7469;-2.1957,-2.9618,1.4557;.4222,-.788,-1.7633; 0.3313048 0.2259630 0.1692591 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= 1165 1165 1165 1165 1165 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1111.83199220038 -1112.11240526308 -0.280413062700 -1112.40200411353 -0.289598850442 -1112.40235929213 -0.000355178601 -1112.40244226573 -0.000082973600 -1112.40246938503 -0.000027119304 -1112.40247077293 -0.000001387894 -1112.40247115394 -0.000000381013 -1112.40247124140 -0.000000087457 -1112.40247127474 -0.000000033343 -1112.40247128844 -0.000000013702 -1112.40247129119 -0.000000002749 -1112.40247129170 -0.000000000515 -1112.40247129195 -0.000000000246 -1112.40247129 14 0.7603 1.106797530257e+03 -7.025354248188e+03 2.590703847475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570058672 LenY= 1568667452 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. 0.7603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 C O O O O C H H H C H H H H 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 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.02326 -0.00869 0.00092 -0.00038 -0.00376 -0.00146 -0.00091 0.00010 0.00168 0.01842 0.01002 0.03001 0.00003 0.00276 -0.00998 0.00357 0.00489 -0.00382 -0.00085 -0.00356 -0.00068 0.00340 0.00047 0.00036 -0.00067 0.01057 -0.00643 -0.00644 0.00123 -0.00002 -0.00006 0.00025 0.00024 0.00050 0.00586 0.00022 0.00029 0.00000 0.00000 0.00003 0.00064 -0.00000 0.00000 0.00004 -0.00007 -26.14334 -9.76955 1.02935 -0.42384 -4.23215 -6.54546 -4.07819 0.46248 7.52865 5.95135 3.23774 9.69500 0.12387 12.35781 -11.21488 4.01838 5.49618 -4.29489 -3.81580 -3.99885 -3.02936 3.82294 2.11023 1.61357 -3.01070 15.15974 -28.75261 -28.78055 1.38663 -0.10932 -0.06418 0.28533 -0.14643 -0.30035 -3.55074 -0.13037 0.32964 0.01157 0.00250 0.14717 0.71954 -0.01421 0.01683 0.19760 -0.29393 -9.32860 -3.48602 0.36730 -0.15124 -1.51014 -2.33558 -1.45520 0.16502 2.68641 2.12359 1.15531 3.45942 0.04420 4.40957 -4.00175 1.43386 1.96117 -1.53253 -1.36157 -1.42689 -1.08095 1.36412 0.75298 0.57576 -1.07429 5.40937 -10.25965 -10.26961 0.49478 -0.03901 -0.02290 0.10181 -0.05225 -0.10717 -1.26699 -0.04652 0.11762 0.00413 0.00089 0.05251 0.25675 -0.00507 0.00601 0.07051 -0.10488 -8.72048 -3.25877 0.34335 -0.14138 -1.41169 -2.18333 -1.36034 0.15427 2.51129 1.98516 1.07999 3.23391 0.04132 4.12212 -3.74088 1.34039 1.83333 -1.43262 -1.27281 -1.33387 -1.01048 1.27520 0.70390 0.53823 -1.00426 5.05674 -9.59084 -9.60016 0.46253 -0.03647 -0.02141 0.09518 -0.04884 -0.10019 -1.18440 -0.04349 0.10996 0.00386 0.00083 0.04909 0.24001 -0.00474 0.00561 0.06591 -0.09804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.094175 0.033474 0.000794 0.002611 0.007278 0.000819 0.000377 0.001381 0.005213 -0.161012 -0.103806 -0.255078 0.001789 0.006535 0.025237 -0.022532 -0.019758 0.014669 0.006189 0.013359 -0.000377 -0.021791 0.002684 0.001755 0.004049 -0.108958 0.007466 0.002820 -0.002255 -0.000970 -0.001167 -0.001469 -0.001135 -0.001310 -0.000481 -0.000832 -0.000739 -0.000377 0.000173 -0.000100 -0.000502 0.001050 0.000863 -0.000316 -0.002993 0.175081 -0.069337 -0.002245 -0.001858 -0.005013 -0.001838 -0.001014 -0.000428 -0.002585 0.325510 0.218097 0.505871 -0.001126 -0.003655 -0.036957 0.012214 0.023108 -0.019362 -0.003228 -0.019208 -0.002175 0.041207 -0.001445 -0.001257 -0.000595 0.201107 0.003078 -0.002079 0.002546 0.000771 0.001586 0.001795 -0.001586 0.000619 0.001743 0.001725 0.001508 0.001040 0.000516 0.001688 0.001309 0.001254 0.000389 0.001341 0.002358 -0.080906 0.035863 0.001451 -0.000753 -0.002266 0.001020 0.000637 -0.000953 -0.002628 -0.164498 -0.114291 -0.250794 -0.000663 -0.002880 0.011721 0.010319 -0.003350 0.004693 -0.002962 0.005849 0.002553 -0.019415 -0.001238 -0.000498 -0.003455 -0.092149 -0.010545 -0.000741 -0.000291 0.000199 -0.000419 -0.000326 0.002722 0.000691 -0.001262 -0.000893 -0.000769 -0.000663 -0.000689 -0.001588 -0.000807 -0.002303 -0.001252 -0.001025 0.000635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.043766 0.015559 0.001004 0.001453 0.002125 -0.000220 0.000755 0.001850 0.003412 -0.051054 -0.062252 -0.090675 0.000389 -0.001563 0.008410 -0.008366 -0.011132 0.005705 0.000116 0.005589 -0.000160 -0.009121 0.000547 0.000283 0.000777 -0.086688 0.008371 -0.004630 -0.000461 -0.000290 -0.001559 0.000726 -0.002361 0.000808 0.004513 -0.001020 -0.001438 -0.000773 -0.001073 -0.002418 0.002365 0.003996 0.001899 0.001408 -0.000705 -0.002890 0.000837 -0.002563 -0.002873 0.000246 -0.001945 -0.001511 -0.001372 0.001510 -0.007589 -0.004703 -0.006290 -0.001266 -0.000538 0.000667 0.009219 0.011083 -0.000847 0.002838 -0.001890 0.000552 0.004034 0.000754 -0.000030 0.000756 -0.026587 -0.018998 0.021446 -0.000180 -0.000179 -0.000707 0.000774 -0.003061 0.000386 0.004783 -0.000138 -0.000243 -0.000014 -0.000280 0.000024 0.000149 -0.000293 0.000587 0.000064 -0.000498 0.035413 -0.003118 -0.001035 -0.000746 -0.000776 0.000205 -0.000784 -0.000996 0.000319 0.044443 0.044135 0.078916 -0.000241 -0.000435 0.013577 -0.038728 -0.031193 0.013839 0.003148 0.012849 0.001533 -0.022797 0.000270 0.000166 -0.001093 0.094507 -0.001785 0.006586 0.001702 0.001323 0.001861 0.001652 0.003144 0.001818 0.003320 0.000873 0.001013 -0.000025 0.000288 0.000036 0.001242 -0.000656 0.000056 -0.000066 0.002909 0.971 0.1745 -0.1634 0.183 -0.1023 0.9778 -0.1539 0.9793 0.1313 -0.1016 -0.0852 0.1867 -13.628 -11.426 25.054 -4.863 -4.077 8.94 -4.546 -3.811 8.357 1 C 13 -0.1465 0.9888 0.0298 0.7756 0.1335 -0.6169 0.614 0.0672 0.7865 -0.0717 0.0355 0.0363 -9.626 4.762 4.864 -3.435 1.699 1.736 -3.211 1.588 1.623 2 C 13 -0.193 0.9729 0.1271 0.7385 0.0588 0.6717 -0.6461 -0.2235 0.7298 -0.0026 -0.0015 0.004 -0.346 -0.196 0.542 -0.124 -0.07 0.193 -0.115 -0.065 0.181 3 C 13 0.538 -0.3909 0.7468 0.0065 0.8879 0.46 0.8429 0.2426 -0.4802 -0.0024 -0.0022 0.0047 -0.326 -0.3 0.626 -0.116 -0.107 0.223 -0.109 -0.1 0.209 4 C 13 -0.163 0.9577 0.2374 0.028 -0.236 0.9713 0.9862 0.1649 0.0116 -0.0056 -0.0021 0.0076 -0.747 -0.278 1.025 -0.267 -0.099 0.366 -0.249 -0.093 0.342 5 C 13 0.06 0.9977 -0.0305 0.7237 -0.0225 0.6897 -0.6875 0.0634 0.7234 -0.0019 -0.001 0.0029 -0.991 -0.548 1.54 -0.354 -0.196 0.549 -0.331 -0.183 0.514 6 H 1 -0.2575 0.9498 0.1777 0.7191 0.0655 0.6918 -0.6454 -0.3059 0.6999 -0.0014 -0.001 0.0024 -0.729 -0.538 1.266 -0.26 -0.192 0.452 -0.243 -0.179 0.422 7 H 1 -0.079 0.6759 0.7327 0.6193 -0.5427 0.5674 0.7812 0.4986 -0.3757 -0.0017 -0.0015 0.0032 -0.92 -0.799 1.719 -0.328 -0.285 0.613 -0.307 -0.267 0.573 8 H 1 -0.3727 0.9033 0.2126 -0.0721 -0.2566 0.9638 0.9251 0.3439 0.1608 -0.0039 -0.0028 0.0067 -2.09 -1.508 3.598 -0.746 -0.538 1.284 -0.697 -0.503 1.2 9 H 1 0.5725 -0.0145 0.8198 0.8134 0.1361 -0.5656 -0.1034 0.9906 0.0897 -0.1706 -0.1643 0.3349 -6.579 -6.336 12.915 -2.348 -2.261 4.608 -2.195 -2.113 4.308 10 N 14 -0.4494 -0.1955 0.8717 0.8748 0.1012 0.4737 -0.1808 0.9755 0.1256 -0.1218 -0.1136 0.2353 -4.696 -4.379 9.076 -1.676 -1.563 3.238 -1.567 -1.461 3.027 11 N 14 0.9273 0.1441 -0.3455 0.356 -0.0541 0.9329 -0.1157 0.9881 0.1015 -0.2668 -0.2578 0.5246 -10.291 -9.942 20.233 -3.672 -3.547 7.219 -3.433 -3.316 6.749 12 N 14 0.2135 0.6624 0.7181 -0.3496 0.7381 -0.577 0.9122 0.1279 -0.3892 -0.0013 -0.0011 0.0024 -0.673 -0.599 1.272 -0.24 -0.214 0.454 -0.225 -0.2 0.424 13 H 1 0.1531 0.9082 0.3894 -0.0128 -0.3922 0.9198 0.9881 -0.1458 -0.0484 -0.0041 -0.0027 0.0068 -2.19 -1.434 3.624 -0.782 -0.512 1.293 -0.731 -0.478 1.209 14 H 1 -0.1189 0.9624 -0.2443 -0.2281 0.213 0.9501 0.9664 0.1687 0.1941 -0.0414 0.0146 0.0268 -5.561 1.96 3.601 -1.984 0.699 1.285 -1.855 0.654 1.201 15 C 13 -0.2342 0.6517 0.7215 0.9582 0.2801 0.058 -0.1643 0.7049 -0.69 -0.0277 -0.0244 0.0521 -3.711 -3.277 6.988 -1.324 -1.169 2.493 -1.238 -1.093 2.331 16 C 13 -0.6489 0.2944 0.7016 0.7271 0.5117 0.4577 -0.2242 0.8072 -0.5461 -0.0267 -0.0206 0.0473 -3.582 -2.766 6.348 -1.278 -0.987 2.265 -1.195 -0.923 2.117 17 C 13 -0.1339 0.9041 -0.4058 -0.3024 0.3527 0.8855 0.9437 0.2413 0.2261 -0.0264 0.0105 0.0159 -3.545 1.408 2.137 -1.265 0.502 0.763 -1.183 0.47 0.713 18 C 13 -0.1541 -0.6779 0.7188 -0.2764 0.728 0.6274 0.9486 0.102 0.2996 -0.0065 -6.0E-4 0.0071 -3.489 -0.298 3.787 -1.245 -0.106 1.351 -1.164 -0.099 1.263 19 H 1 -0.1497 0.9117 -0.3825 -0.1366 0.3641 0.9213 0.9792 0.1902 0.0701 -0.0255 0.0112 0.0143 -3.424 1.504 1.92 -1.222 0.537 0.685 -1.142 0.502 0.641 20 C 13 0.1364 0.9466 -0.2922 0.9808 -0.1706 -0.0947 0.1395 0.2736 0.9517 -0.0027 -4.0E-4 0.0031 -1.425 -0.215 1.64 -0.509 -0.077 0.585 -0.475 -0.072 0.547 21 H 1 -0.2196 0.2818 0.934 0.966 0.1969 0.1677 -0.1367 0.939 -0.3155 -0.0272 -0.023 0.0502 -3.656 -3.08 6.735 -1.304 -1.099 2.403 -1.219 -1.027 2.247 22 C 13 -0.0084 0.8316 -0.5553 -0.2291 0.5389 0.8106 0.9734 0.134 0.186 -0.0016 -0.0013 0.0029 -0.87 -0.679 1.549 -0.311 -0.242 0.553 -0.29 -0.226 0.517 23 H 1 -0.0918 0.9753 -0.2011 -0.0124 0.2008 0.9796 0.9957 0.0924 -0.0063 -0.0013 -5.0E-4 0.0018 -0.703 -0.247 0.95 -0.251 -0.088 0.339 -0.234 -0.083 0.317 24 H 1 -0.1209 0.3333 0.935 -0.1069 0.9321 -0.3461 0.9869 0.1418 0.0771 -0.0039 -3.0E-4 0.0042 -2.103 -0.148 2.252 -0.75 -0.053 0.803 -0.702 -0.049 0.751 25 H 1 0.9664 0.2094 0.1489 -0.081 -0.3016 0.95 -0.2438 0.9302 0.2745 -0.1318 -0.1199 0.2517 -22.572 -20.526 43.098 -8.054 -7.324 15.378 -7.529 -6.847 14.376 26 B 11 0.5498 -0.1203 0.8266 -0.2575 0.917 0.3047 0.7946 0.3803 -0.4732 -0.0229 1.0E-4 0.0228 -12.231 0.072 12.158 -4.364 0.026 4.338 -4.08 0.024 4.056 27 H 1 -0.6285 -0.35 0.6946 -0.2704 0.9356 0.2268 0.7293 0.0453 0.6827 -0.0235 9.0E-4 0.0226 -12.518 0.456 12.062 -4.467 0.163 4.304 -4.176 0.152 4.024 28 H 1 0.9958 0.0903 0.0127 0.0267 -0.4213 0.9065 -0.0872 0.9024 0.4219 -0.0023 -0.0011 0.0034 -0.308 -0.146 0.454 -0.11 -0.052 0.162 -0.103 -0.049 0.152 29 C 13 0.9577 0.2543 -0.1349 0.2627 -0.58 0.7711 -0.1179 0.7739 0.6222 -0.001 -9.0E-4 0.0019 -0.545 -0.457 1.002 -0.194 -0.163 0.358 -0.182 -0.152 0.334 30 H 1 0.8418 0.4935 -0.2186 0.4079 -0.3164 0.8565 -0.3535 0.8102 0.4676 -0.0019 -0.0014 0.0033 -0.255 -0.194 0.448 -0.091 -0.069 0.16 -0.085 -0.065 0.15 31 C 13 0.8703 0.0486 -0.4902 0.4384 -0.5303 0.7257 0.2246 0.8464 0.4828 -0.0019 -0.0011 0.0029 -0.25 -0.143 0.393 -0.089 -0.051 0.14 -0.083 -0.048 0.131 32 C 13 0.5927 0.7983 -0.1072 0.6637 -0.4086 0.6265 -0.4563 0.4425 0.772 -0.0038 -0.0026 0.0063 0.272 0.186 -0.458 0.097 0.066 -0.164 0.091 0.062 -0.153 33 O 17 0.8417 -0.4854 0.2364 -0.4979 -0.5285 0.6876 0.2089 0.6965 0.6865 -0.0017 -0.001 0.0027 0.121 0.071 -0.192 0.043 0.025 -0.069 0.04 0.024 -0.064 34 O 17 0.7284 -0.1415 -0.6703 -0.3553 0.7586 -0.5462 0.5858 0.6361 0.5023 -0.0058 -0.0028 0.0085 0.417 0.2 -0.617 0.149 0.071 -0.22 0.139 0.067 -0.206 35 O 17 0.6786 0.4039 -0.6135 0.6669 0.0111 0.745 -0.3077 0.9147 0.2619 -0.0013 -0.001 0.0023 0.095 0.073 -0.168 0.034 0.026 -0.06 0.032 0.024 -0.056 36 O 17 0.7648 0.4968 -0.4102 0.5022 -0.061 0.8626 -0.4035 0.8657 0.2961 -0.0015 -0.001 0.0025 -0.207 -0.132 0.339 -0.074 -0.047 0.121 -0.069 -0.044 0.113 37 C 13 0.8586 0.3806 0.3433 -0.3175 -0.131 0.9392 -0.4024 0.9154 -0.0084 -7.0E-4 -7.0E-4 0.0014 -0.387 -0.349 0.737 -0.138 -0.125 0.263 -0.129 -0.117 0.246 38 H 1 0.5271 0.2565 0.8102 0.5592 0.6132 -0.558 -0.6399 0.7471 0.1798 -8.0E-4 -7.0E-4 0.0015 -0.416 -0.387 0.803 -0.148 -0.138 0.286 -0.139 -0.129 0.268 39 H 1 0.8049 0.5612 -0.1927 0.16 0.1075 0.9813 -0.5714 0.8206 0.0033 -0.0018 -0.0016 0.0034 -0.956 -0.843 1.799 -0.341 -0.301 0.642 -0.319 -0.281 0.6 40 H 1 0.7067 -0.5863 0.396 -0.4775 0.0178 0.8784 0.5221 0.8099 0.2674 -0.0024 -9.0E-4 0.0032 -0.319 -0.116 0.435 -0.114 -0.041 0.155 -0.107 -0.039 0.145 41 C 13 -0.6375 0.6664 0.3868 0.3362 -0.2111 0.9178 0.6933 0.7151 -0.0894 -0.0029 -0.0023 0.0052 -1.574 -1.206 2.78 -0.562 -0.43 0.992 -0.525 -0.402 0.927 42 H 1 -0.5212 0.4672 0.7142 0.4053 -0.601 0.6889 0.7511 0.6485 0.1239 -0.0016 -0.001 0.0026 -0.877 -0.51 1.387 -0.313 -0.182 0.495 -0.293 -0.17 0.463 43 H 1 0.7449 -0.4304 -0.5098 0.446 -0.2471 0.8603 0.4962 0.8682 -0.0079 -0.0012 -0.001 0.0021 -0.626 -0.519 1.145 -0.223 -0.185 0.409 -0.209 -0.173 0.382 44 H 1 PT17911.300S 2024-09-25T16:40:03.000 -19.31162 -19.29730 -19.25110 -19.23529 -14.52038 -14.49430 -14.46338 -10.43284 -10.41919 -10.36149 -10.34838 -10.34368 -10.33775 -10.33739 -10.32838 -10.31585 -10.31429 -10.31128 -10.29286 -10.29245 -10.29099 -10.29082 -10.28900 -6.79979 -1.23326 -1.21603 -1.19270 -1.13765 -1.12426 -1.07135 -0.97841 -0.94698 -0.91432 -0.90578 -0.85183 -0.83889 -0.83526 -0.83381 -0.80316 -0.76636 -0.72339 -0.71625 -0.68774 -0.68266 -0.67424 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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) GINC-NODO02 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1112.4024713 S2=0.760279 S2-1=0. 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