Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 22-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 73 74 395 (5D, 7F) def2SVP 123 123 C1[X(C13H23B2N4O)] C1[X(C13H23B2N4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 249.78729999999996 0 2 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.5711,1.4442,.9743;-.107,2.896,.1294;-1.3027,2.8089,.8407;-2.8557,-.04,-1.6965;-1.9,3.6338,1.2195;-.5807,.7694,.371;.3025,1.6482,-.1425;1.8143,-2.0903,.6744;3.2658,-.6329,-.1817;3.1736,-1.8827,.4334;3.9922,-2.5536,.6787;1.1477,-1.0193,.2188;2.0244,-.1406,-.2997;-.3979,-.775,.1646;1.5352,1.1765,-.9737;-.8944,-1.3513,1.1133;1.2023,.9567,-2.1306;2.4133,2.0152,-.8958;-1.0133,-1.2628,-1.2694;-.8007,-2.3427,-1.3774;-2.4712,-1.0318,-1.407;-3.2639,-1.7321,-.5479;-4.6381,-1.5492,-.7181;-4.9742,-1.8909,-1.7132;-5.1544,-2.1337,.0552;-4.9256,-.485,-.6072;-.4969,-.7509,-2.0976;1.1299,-3.2503,1.3156;.6124,-2.942,2.2356;.3749,-3.6877,.6471;1.8659,-4.0239,1.5686;4.4706,.1013,-.6652;4.5738,1.0707,-.1563;5.3721,-.4944,-.4746;4.4049,.3026,-1.7444;.6518,4.1048,-.3035;1.6594,4.1186,.1368;.7713,4.1271,-1.3965;.1182,5.0112,.0089;-2.7418,.7857,1.623;-3.5845,.7281,.9181;-2.5044,-.2382,1.9336;-3.0679,1.3697,2.4942; /usr/local/CompChem/Gaussian/g16/g16 Output=51_OMe_p.log chk=51_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 1 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 3 4 6 6 7 8 8 8 9 9 9 10 12 12 13 14 14 15 15 19 19 19 21 22 23 23 23 28 28 28 32 32 32 36 36 36 40 40 40 3 6 40 3 7 36 5 21 7 14 15 10 12 28 10 13 32 11 13 14 15 16 19 17 18 20 21 27 22 23 24 25 26 29 30 31 33 34 35 37 38 39 41 42 43 1.3973 1.3416 1.4916 1.394 1.3411 1.4915 1.0866 1.1024 1.3477 1.5688 1.5598 1.396 1.3412 1.4917 1.396 1.3406 1.4914 1.0865 1.3452 1.5657 1.5584 1.2161 1.635 1.2237 1.2168 1.1059 1.4825 1.1021 1.3627 1.3967 1.1046 1.0982 1.1079 1.0997 1.0992 1.0973 1.0997 1.0972 1.0998 1.0996 1.0997 1.0972 1.1001 1.0961 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 3 3 6 3 3 7 1 1 2 1 1 7 2 2 6 10 10 12 10 10 13 8 8 9 8 8 13 9 9 12 6 6 6 12 12 16 7 7 7 13 13 17 14 14 14 20 20 21 4 4 19 21 22 22 22 24 24 25 8 8 8 29 29 30 9 9 9 33 33 34 2 2 2 37 37 38 1 1 1 41 41 42 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 40 40 7 36 36 2 5 5 7 14 14 6 15 15 12 28 28 13 32 32 9 11 11 13 14 14 12 15 15 12 16 19 16 19 19 13 17 18 17 18 18 20 21 27 21 27 27 19 22 22 23 24 25 26 25 26 26 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 107.8485 128.5693 123.5639 107.8978 129.4279 122.6736 105.9321 127.0493 127.0174 109.0946 129.8184 121.024 109.2264 129.1076 121.5868 107.8472 129.5441 122.6085 107.8413 129.5596 122.5975 105.8756 127.0673 127.0564 109.1854 128.8288 121.8727 109.2495 129.7294 120.9421 105.3181 108.4401 111.4223 107.5826 110.8159 112.9029 105.8562 110.0733 109.1323 110.0318 109.161 112.3709 107.7321 113.894 110.1303 109.3963 106.8687 108.5867 120.4992 115.1531 115.6918 115.3562 111.6306 107.8803 111.6503 109.0682 107.9548 108.5913 110.9483 111.2938 109.8495 107.2893 108.6854 108.6863 111.0847 109.8869 111.098 108.7292 107.3585 108.5955 111.1051 111.1098 109.8428 107.3453 108.7425 108.6082 110.2253 111.4435 110.0787 107.368 107.9817 109.6454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 6 6 40 40 3 3 40 40 3 3 3 6 6 6 7 7 36 36 3 3 36 36 3 3 3 7 7 7 1 1 14 14 1 1 1 7 7 7 2 2 2 6 6 6 12 12 28 28 10 10 28 28 10 10 10 12 12 12 13 13 32 32 10 10 32 32 10 10 10 13 13 13 8 8 14 14 8 8 8 13 13 13 9 9 9 12 12 12 6 6 6 12 12 12 16 16 16 14 14 20 20 27 27 4 19 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 22 22 22 3 3 3 3 6 6 6 6 40 40 40 40 40 40 3 3 3 3 7 7 7 7 36 36 36 36 36 36 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 12 12 12 12 28 28 28 28 28 28 10 10 10 10 13 13 13 13 32 32 32 32 32 32 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 23 23 23 2 5 2 5 7 14 7 14 41 42 43 41 42 43 1 5 1 5 6 15 6 15 37 38 39 37 38 39 2 15 2 15 12 16 19 12 16 19 13 17 18 13 17 18 9 11 9 11 13 14 13 14 29 30 31 29 30 31 8 11 8 11 12 15 12 15 33 34 35 33 34 35 9 15 9 15 6 16 19 6 16 19 7 17 18 7 17 18 20 21 27 20 21 27 20 21 27 4 22 4 22 4 22 23 23 24 25 26 0.0128 -179.61 -178.4523 1.9249 -0.1557 -177.2379 178.4042 1.3219 83.8611 -157.0287 -35.1487 -94.3855 24.7247 146.6047 0.1343 179.7573 179.8357 -0.5413 -0.2335 176.518 -179.9595 -3.208 119.3962 -121.1604 -0.9645 -60.9413 58.502 178.6979 0.2452 -176.7959 177.6302 0.5891 -147.1605 -32.2318 92.6231 36.0573 150.986 -84.1591 146.4664 -94.6578 29.0994 -37.1349 81.7409 -154.5019 0.2228 179.9325 -179.6192 0.0905 -0.0536 176.0805 179.8018 -4.0642 117.5685 -123.0411 -2.6245 -62.253 57.1374 177.5541 -0.311 179.9793 -179.8515 0.4388 0.2872 -176.4433 179.8667 3.1362 -120.2527 0.1073 120.3086 60.2665 -179.3735 -59.1722 -0.1473 176.9213 -176.6013 0.4672 147.501 31.9805 -91.8836 -36.7993 -152.3198 83.8161 -147.1146 93.9823 -29.7668 36.4848 -82.4184 153.8326 176.7847 -61.6812 60.5735 59.8637 -178.6023 -56.3475 -60.8968 60.6372 -177.108 81.7994 -64.3801 -157.5942 56.2263 -41.3009 172.5196 34.3926 -177.6007 62.3454 -177.8391 -58.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 415 A 395 A 661 415 1614.3204739085 43 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 19 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00193 0.00374 0.00427 0.00734 0.00861 0.00885 0.01003 0.01033 0.01206 0.01515 0.01596 0.01684 0.01694 0.01728 0.01939 0.02016 0.02097 0.02146 0.02174 0.02508 0.03197 0.03754 0.04218 0.04567 0.04703 0.05120 0.05625 0.06721 0.06748 0.07067 0.07314 0.07322 0.07330 0.07378 0.07388 0.07449 0.07537 0.07705 0.08660 0.09316 0.09723 0.10196 0.10557 0.12968 0.13951 0.14924 0.15407 0.15816 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16011 0.16014 0.16028 0.16046 0.16146 0.16369 0.16541 0.17057 0.18718 0.21547 0.22109 0.22599 0.22916 0.23163 0.23480 0.23568 0.23813 0.24225 0.24531 0.24725 0.25003 0.25126 0.25233 0.25288 0.25620 0.26082 0.26347 0.26783 0.29027 0.32648 0.33028 0.33081 0.33172 0.33277 0.33295 0.33380 0.33416 0.33609 0.33679 0.33697 0.33715 0.33718 0.33752 0.33875 0.33912 0.33968 0.33978 0.33991 0.34049 0.34132 0.34737 0.35217 0.35239 0.36738 0.40771 0.41735 0.43195 0.44055 0.45093 0.47132 0.48944 0.52589 0.53262 0.53526 0.54690 0.57531 0.57999 -2.52775474e-08 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 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 A81 A82 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 D107 D108 2.63910 2.53398 2.81914 2.63784 2.53328 2.81813 2.05325 2.08214 2.54449 2.95714 2.94757 2.63822 2.53309 2.81865 2.63804 2.53401 2.81812 2.05323 2.54436 2.95795 2.95049 2.29976 3.09665 2.31213 2.30017 2.08925 2.79999 2.08279 2.57784 2.64431 2.08678 2.07517 2.09250 2.07799 2.07761 2.07360 2.07837 2.07352 2.07815 2.07847 2.07816 2.07352 2.07597 2.07999 2.07415 1.88112 2.26123 2.14061 1.88276 2.26136 2.13906 1.84860 2.21739 2.21715 1.90693 2.25474 2.11850 1.90534 2.26072 2.11672 1.88259 2.26266 2.13794 1.88301 2.26048 2.13969 1.84768 2.21796 2.21754 1.90640 2.25783 2.11724 1.90510 2.25910 2.11780 1.83027 1.88722 1.94722 1.88964 1.92483 1.97786 1.84813 1.92332 1.90405 1.92110 1.90283 1.96085 1.87845 2.00468 1.91495 1.91152 1.86548 1.88409 2.09954 2.00793 2.02886 2.00792 1.94487 1.88176 1.94475 1.90370 1.88973 1.89827 1.93741 1.94102 1.91852 1.87182 1.89798 1.89569 1.93853 1.91836 1.93979 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0.00012 0.00013 2.63911 2.53396 2.81914 2.63784 2.53329 2.81814 2.05325 2.08214 2.54448 2.95714 2.94758 2.63822 2.53310 2.81865 2.63803 2.53401 2.81813 2.05323 2.54434 2.95795 2.95049 2.29975 3.09664 2.31212 2.30017 2.08925 2.80001 2.08279 2.57784 2.64429 2.08679 2.07517 2.09251 2.07799 2.07761 2.07360 2.07836 2.07352 2.07816 2.07846 2.07817 2.07352 2.07596 2.08000 2.07415 1.88112 2.26122 2.14063 1.88276 2.26136 2.13906 1.84860 2.21738 2.21716 1.90694 2.25475 2.11847 1.90534 2.26070 2.11675 1.88257 2.26266 2.13795 1.88300 2.26048 2.13969 1.84769 2.21796 2.21753 1.90640 2.25780 2.11725 1.90510 2.25908 2.11781 1.83026 1.88725 1.94718 1.88966 1.92486 1.97783 1.84813 1.92335 1.90403 1.92109 1.90286 1.96084 1.87846 2.00464 1.91499 1.91152 1.86546 1.88410 2.09958 2.00793 2.02889 2.00794 1.94489 1.88177 1.94477 1.90367 1.88972 1.89826 1.93741 1.94100 1.91851 1.87183 1.89800 1.89569 1.93852 1.91835 1.93978 1.89711 1.87318 1.89551 1.93804 1.94005 1.91871 1.87287 1.89707 1.89571 1.94044 1.92975 1.91763 1.87232 1.91155 1.89098 -0.00661 -3.13928 3.11250 -0.02017 0.00469 -3.05289 -3.11632 0.10929 2.33145 -1.87396 0.21246 -0.83557 1.24221 -2.95456 0.00615 3.13882 -3.13818 -0.00551 -0.00346 3.10754 3.14065 -0.03154 2.08238 -2.11716 -0.01759 -1.06231 1.02134 3.12090 -0.00078 -3.11476 3.06455 -0.04943 -2.55517 -0.54186 1.64441 0.67935 2.69266 -1.40425 2.56452 -1.64160 0.51887 -0.61089 1.46618 -2.65654 0.00344 3.14041 -3.13843 -0.00146 -0.00102 3.07695 3.14083 -0.06439 2.06978 -2.13085 -0.03082 -1.07213 1.01043 3.11046 -0.00461 -3.14158 -3.14049 0.00572 0.00412 -3.08460 3.14048 0.05176 -2.09009 0.01000 2.10891 1.05796 -3.12513 -1.02622 -0.00196 3.09183 -3.08598 0.00780 2.55506 0.54342 -1.62963 -0.65686 -2.66849 1.44165 -2.56715 1.63747 -0.52072 0.63293 -1.44564 2.67936 -3.07844 -0.94474 1.18100 1.17812 -2.97136 -0.84562 -0.94340 1.19030 -2.96715 1.39191 -1.16661 -2.77554 0.94913 -0.75052 2.97415 0.57840 -3.11561 1.05216 3.14067 -1.06071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001317 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.263877e-08 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 1 1 1 2 2 2 3 4 6 6 7 8 8 8 9 9 9 10 12 12 13 14 14 15 15 19 19 19 21 22 23 23 23 28 28 28 32 32 32 36 36 36 40 40 40 3 6 40 3 7 36 5 21 7 14 15 10 12 28 10 13 32 11 13 14 15 16 19 17 18 20 21 27 22 23 24 25 26 29 30 31 33 34 35 37 38 39 41 42 43 1.3966 1.3409 1.4918 1.3959 1.3406 1.4913 1.0865 1.1018 1.3465 1.5649 1.5598 1.3961 1.3405 1.4916 1.396 1.3409 1.4913 1.0865 1.3464 1.5653 1.5613 1.217 1.6387 1.2235 1.2172 1.1056 1.4817 1.1022 1.3641 1.3993 1.1043 1.0981 1.1073 1.0996 1.0994 1.0973 1.0998 1.0973 1.0997 1.0999 1.0997 1.0973 1.0986 1.1007 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 3 3 6 3 3 7 1 1 2 1 1 7 2 2 6 10 10 12 10 10 13 8 8 9 8 8 13 9 9 12 6 6 6 12 12 16 7 7 7 13 13 17 14 14 14 20 20 21 4 4 19 21 22 22 22 24 24 25 8 8 8 29 29 30 9 9 9 33 33 34 2 2 2 37 37 38 1 1 1 41 41 42 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 40 40 7 36 36 2 5 5 7 14 14 6 15 15 12 28 28 13 32 32 9 11 11 13 14 14 12 15 15 12 16 19 16 19 19 13 17 18 17 18 18 20 21 27 21 27 27 19 22 22 23 24 25 26 25 26 26 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 107.7805 129.5591 122.6478 107.8743 129.5665 122.559 105.9172 127.0471 127.0335 109.259 129.1874 121.3811 109.1677 129.5297 121.2794 107.8642 129.6408 122.4949 107.8884 129.5158 122.595 105.864 127.08 127.0554 109.2284 129.3641 121.3087 109.1542 129.437 121.3412 104.8667 108.1299 111.5674 108.2682 110.2844 113.3228 105.89 110.1982 109.0941 110.0709 109.0243 112.3485 107.6273 114.8595 109.7184 109.5223 106.8842 107.9501 120.295 115.0461 116.2448 115.0453 111.4328 107.8167 111.426 109.0737 108.2738 108.7626 111.0053 111.2125 109.9232 107.2476 108.7463 108.6152 111.0698 109.9137 111.1418 108.6946 107.3249 108.6055 111.042 111.1576 109.9343 107.3075 108.6923 108.6162 111.1782 110.5672 109.8717 107.2766 109.524 108.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 6 6 40 40 3 3 40 40 3 3 3 6 6 6 7 7 36 36 3 3 36 36 3 3 3 7 7 7 1 1 14 14 1 1 1 7 7 7 2 2 2 6 6 6 12 12 28 28 10 10 28 28 10 10 10 12 12 12 13 13 32 32 10 10 32 32 10 10 10 13 13 13 8 8 14 14 8 8 8 13 13 13 9 9 9 12 12 12 6 6 6 12 12 12 16 16 16 14 14 20 20 27 27 4 19 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 22 22 3 3 3 3 6 6 6 6 40 40 40 40 40 40 3 3 3 3 7 7 7 7 36 36 36 36 36 36 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 12 12 12 12 28 28 28 28 28 28 10 10 10 10 13 13 13 13 32 32 32 32 32 32 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 23 23 2 5 2 5 7 14 7 14 41 42 43 41 42 43 1 5 1 5 6 15 6 15 37 38 39 37 38 39 2 15 2 15 12 16 19 12 16 19 13 17 18 13 17 18 9 11 9 11 13 14 13 14 29 30 31 29 30 31 8 11 8 11 12 15 12 15 33 34 35 33 34 35 9 15 9 15 6 16 19 6 16 19 7 17 18 7 17 18 20 21 27 20 21 27 20 21 27 4 22 4 22 4 22 23 23 24 25 -0.3798 -179.8696 178.334 -1.1557 0.2731 -174.9251 -178.5493 6.2525 133.5767 -107.3745 12.1685 -47.8778 71.1709 -169.2861 0.3496 179.8394 -179.8056 -0.3157 -0.1922 178.0415 179.9497 -1.8166 119.2994 -121.3149 -1.0181 -60.8758 58.5099 178.8067 -0.0511 -178.4572 175.5902 -2.8158 -146.3967 -31.0444 94.222 38.9145 154.2669 -80.4668 146.9402 -94.0522 29.734 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0382616838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.78729999999996 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8.139693 8.326702 9.319574 6.159727 6.866000 4.616854 6.454906 4.598985 6.222567 7.498793 4.046387 4.593675 2.648912 2.077553 1.107306 1.792310 1.792830 0.000000 4.014053 4.328080 4.759551 2.489292 5.756774 2.955259 3.212509 3.760496 4.114063 4.489801 5.462945 2.780260 3.066613 2.262471 2.976183 3.289520 2.377030 4.149356 1.102164 1.773386 2.101610 3.317363 4.427440 4.598339 5.307697 4.682365 0.000000 5.404140 6.389005 6.538781 6.018145 7.512051 4.460126 5.187250 1.491564 3.695402 2.613577 3.015950 2.483909 3.616732 3.135902 5.006362 2.803034 5.450259 5.854008 3.928144 3.489118 5.151243 5.265328 6.635289 7.229211 6.869487 7.150624 4.461345 0.000000 5.020812 6.250383 6.201394 6.087723 7.091187 4.300490 5.183086 2.147042 4.271416 3.312494 3.751855 2.830861 4.032247 3.158830 5.304357 2.470057 5.888630 6.132534 4.227367 3.938011 5.261860 5.177740 6.479575 7.208914 6.597282 6.927506 4.921188 1.099627 0.000000 5.497606 6.636611 6.719024 5.533349 7.692912 4.575020 5.411071 2.149462 4.282806 3.332718 3.785310 2.811596 4.024596 3.070373 5.265699 2.726619 5.488540 6.253324 3.428785 2.749022 4.560235 4.594190 5.950194 6.449286 6.167820 6.591651 4.054285 1.099423 1.770544 0.000000 6.458112 7.344993 7.555161 7.069308 8.526148 5.500843 6.136095 2.131732 4.067045 2.756689 2.738101 3.370369 4.314307 4.209536 5.805213 3.887999 6.253781 6.545558 4.926526 4.385457 6.180345 6.281049 7.643459 8.199573 7.832627 8.206311 5.375842 1.097304 1.785727 1.784096 0.000000 6.378986 5.426018 6.544264 7.201768 7.518347 5.178207 4.473946 3.694686 1.491285 2.611895 3.012961 3.616621 2.485265 5.010393 3.137143 5.846021 3.675003 2.811015 5.657035 5.940759 6.984009 7.960291 9.211563 9.619808 9.939350 9.286918 5.129220 5.130053 5.710787 5.726743 5.368093 0.000000 6.233329 5.039812 6.201418 7.456286 7.092296 5.167199 4.309297 4.275733 2.147751 3.317977 3.759228 4.031957 2.828498 5.307443 3.147023 6.124126 3.904299 2.465033 6.129699 6.560569 7.356694 8.321835 9.517400 9.994176 10.246801 9.473937 5.636355 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5.252017 5.089345 4.338677 5.202851 6.068011 7.515373 7.436967 8.294987 7.993940 5.657579 6.062979 6.362949 5.928086 1.100684 1.771028 0.000000 2.131528 4.070600 2.763750 4.151620 2.751098 3.365993 4.312622 6.473254 7.345102 7.565521 8.540418 5.505860 6.131664 4.194158 5.799352 3.880431 6.241620 6.547126 4.908330 5.665560 4.354332 4.004224 4.145392 5.168437 4.304162 3.527181 5.604584 6.595952 5.972195 6.565405 7.635536 8.444136 8.293123 9.347557 8.755093 5.373781 6.040032 6.008143 5.390341 1.097591 1.793731 1.782331 0.000000 C13H23B2N4O(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 0 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.6452,1.2214,1.0904;-.3966,2.8151,.1581;-1.5405,2.6047,.9299;-2.6898,-.1153,-1.7589;-2.2076,3.3626,1.3313;-.6198,.6547,.4381;.135,1.6173,-.1246;2.0294,-1.9611,.6555;3.3039,-.3682,-.2398;3.3542,-1.6187,.3786;4.2423,-2.2032,.6025;1.247,-.9646,.2175;2.0167,-.0023,-.3251;-.3148,-.8619,.2025;1.3875,1.2652,-.9849;-.7474,-1.4873,1.1527;1.0536,1.0176,-2.1357;2.1848,2.1827,-.9216;-.9042,-1.3784,-1.2367;-.7124,-2.465,-1.3065;-2.3468,-1.1156,-1.4494;-3.2097,-1.798,-.6428;-4.5661,-1.5556,-.8868;-4.8471,-1.8365,-1.9171;-5.1481,-2.1601,-.1786;-4.8197,-.4883,-.7365;-.3471,-.9014,-2.0594;1.4793,-3.1824,1.3118;.9432,-2.9252,2.2368;.7659,-3.7,.6546;2.2948,-3.8742,1.5575;4.4164,.4816,-.7538;4.4397,1.4547,-.2417;5.3773,-.0233,-.5932;4.2997,.6801,-1.8291;.205,4.0932,-.32;1.2251,4.2202,.0712;.2704,4.115,-1.4175;-.4069,4.9416,.0114;-2.6531,.4267,1.8507;-3.0228,-.4192,1.2552;-2.2066,.0111,2.7669;-3.4954,1.0692,2.1377; 0.4320311 0.2866741 0.2040280 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= 414 413 413 414 414 MxSgAt= 43 MxSgA2= 43. 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= 414 414 414 414 414 MxSgAt= 43 MxSgA2= 43. 1 0.7538 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 C C C H H N N C C C H N N B B H H H C H C O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00193 -0.00014 0.00017 -0.00581 -0.00001 -0.00514 0.00073 0.00157 0.00068 -0.00027 0.00002 0.00311 0.00009 0.05350 0.00005 -0.00095 0.00010 0.00003 -0.03242 0.01024 0.27153 0.05402 0.00259 0.00158 -0.00047 0.00191 0.00266 -0.00007 0.00012 0.00009 -0.00000 -0.00018 0.00010 0.00000 0.00009 -0.00001 0.00001 0.00000 -0.00000 0.00076 0.00005 0.00001 0.00007 2.16858 -0.16130 0.18967 -25.97294 -0.06406 -1.66172 0.23587 1.76776 0.76892 -0.30424 0.08129 1.00500 0.02825 76.73234 0.06474 -4.25770 0.46537 0.12730 -36.44339 45.77104 305.25104 -32.74457 2.91675 7.04371 -2.11346 8.54918 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0.7538 0.7540 0.7539 0.7539 0.7539 0.7538 0.7539 0.7538 0.7538 0.7538 0.7539 0.7538 0.7538 0.7538 open 1 1 1 -852.356279732892 -852.356280248193 -0.000000515302 -852.356280280959 -0.000000032766 -852.356280281689 -0.000000000730 -852.356280282112 -0.000000000422 -852.356280282132 -0.000000000020 -852.356280282 6 0.7539 8.430520231219e+02 -5.209291481485e+03 1.897424118219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572509008 LenY= 1572336342 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. 0.7539 (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 C C C H H N N C C C H N N B B H H H C H C O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00180 -0.00027 0.00039 -0.00598 -0.00004 -0.00445 0.00101 0.00159 0.00067 -0.00029 0.00002 0.00182 0.00011 0.05480 0.00008 -0.00089 0.00019 0.00005 -0.03265 0.00946 0.27174 0.05195 0.00219 0.00146 -0.00043 0.00182 0.00323 -0.00007 0.00011 0.00010 -0.00000 -0.00019 0.00011 0.00000 0.00009 0.00001 -0.00000 -0.00001 -0.00000 -0.00051 0.00007 0.00002 -0.00000 2.02212 -0.30744 0.43733 -26.74885 -0.16215 -1.43786 0.32778 1.79171 0.75846 -0.32519 0.08274 0.58859 0.03424 78.60241 0.10981 -3.99806 0.83611 0.23283 -36.70920 42.29807 305.48887 -31.49241 2.46732 6.50961 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0.94585 0.95653 0.96841 0.98052 0.98652 1.01387 1.02645 1.05545 1.08922 1.10551 1.11363 1.12604 1.14783 1.14941 1.17661 1.18202 1.18958 1.20240 1.22036 1.22678 1.23845 1.24067 1.24914 1.25946 1.26161 1.27059 1.28073 1.29479 1.30606 1.32690 1.33409 1.35682 1.39443 1.42044 1.42941 1.44445 1.46934 1.47903 1.49227 1.50112 1.51048 1.52541 1.54371 1.55948 1.58215 1.58838 1.60312 1.60825 1.61015 1.61436 1.62109 1.62135 1.62454 1.63005 1.63501 1.64282 1.65192 1.65823 1.68130 1.69065 1.69232 1.70614 1.71490 1.72329 1.73218 1.76910 1.79217 1.80515 1.81063 1.81557 1.81999 1.82239 1.83007 1.83845 1.84442 1.85442 1.85817 1.86383 1.86862 1.87791 1.87912 1.88365 1.88615 1.89035 1.89710 1.89875 1.90225 1.90501 1.91217 1.92206 1.92980 1.94295 1.95737 1.96750 1.98075 2.00943 2.01339 2.02923 2.04011 2.04538 2.05041 2.05785 2.06414 2.08126 2.09105 2.10889 2.11391 2.11810 2.12560 2.14472 2.15847 2.16536 2.17930 2.20598 2.21456 2.21784 2.22789 2.23694 2.24383 2.24865 2.25370 2.27736 2.28733 2.30139 2.31012 2.33584 2.33861 2.34024 2.34614 2.34693 2.35165 2.39164 2.39813 2.40870 2.41830 2.42681 2.44624 2.44980 2.48839 2.50965 2.51272 2.51580 2.54916 2.55440 2.56412 2.57714 2.58156 2.59025 2.60889 2.62213 2.62904 2.63545 2.63821 2.65029 2.68775 2.70290 2.72577 2.74723 2.75977 2.76246 2.78395 2.79963 2.80979 2.81705 2.82549 2.83098 2.83986 2.85038 2.87604 2.90021 2.90655 2.91362 2.92880 2.93252 2.94858 2.97632 3.00554 3.02623 3.02788 3.03712 3.04454 3.04670 3.04838 3.07381 3.12554 3.12783 3.14150 3.16359 3.19501 3.20683 3.22217 3.24997 3.26050 3.41615 3.42773 3.44764 3.46879 3.48590 3.57544 3.63290 3.65203 2-A. 1.67775255e-01 4.42846937e-01 7.72189388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4264 1.1256 1.9627 2.3024 -103.2557 -112.8620 -124.6965 -6.4850 -1.0140 -1.6515 10.3490 0.7427 -11.0917 -6.4850 -1.0140 -1.6515 -19.2292 16.4698 14.4621 4.2114 -12.8297 0.8998 -11.5830 -4.7973 13.5060 -7.1427 -3787.6637 -2549.4978 -833.2949 41.9342 9.6946 -54.6366 -15.9736 -5.4338 -6.7255 -1137.3159 -848.9617 -599.4155 9.5023 16.0101 -7.1464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -852.3562803 0.75385 0. 0.750011 8.883E-9 4.918E-6 6.9230905,1.3000135,-8.223104,-5.3129975,-0.6328636,-1.3527678 C01 [X(C13H23B2N4O1)] 0.1945261 0.4397776 0.7676546 -0.000000242 -0.000007574 0.000002150 -0.000004069 -0.000008265 0.000009366 0.000008359 0.000003967 -0.000004622 -0.000000934 0.000000922 -0.000001861 0.000000283 0.000000293 -0.000002136 0.000001108 -0.000001070 0.000010016 -0.000003678 0.000010593 -0.000009076 -0.000002427 0.000003089 0.000011266 -0.000003861 -0.000004665 -0.000002523 -0.000001375 -0.000005761 -0.000015679 -0.000000616 0.000000327 0.000001181 0.000006327 0.000003625 -0.000008781 0.000005797 0.000003193 0.000022892 -0.000002309 -0.000003077 -0.000005227 -0.000002401 -0.000002124 -0.000013617 -0.000002767 -0.000001279 -0.000002979 0.000003038 -0.000000452 0.000003388 -0.000002106 0.000001675 0.000002415 0.000008669 -0.000003863 0.000003516 -0.000000123 0.000000849 0.000000095 -0.000002644 0.000005757 0.000006689 -0.000004529 -0.000001982 0.000001394 -0.000001819 0.000003199 -0.000001053 -0.000000792 -0.000000100 0.000000786 -0.000000165 0.000000009 -0.000000481 -0.000000430 -0.000000093 0.000000050 0.000001322 -0.000003038 -0.000003335 -0.000006166 -0.000005036 0.000003598 0.000000034 -0.000000804 -0.000001389 0.000002011 0.000001030 -0.000002582 0.000000648 0.000001664 0.000002675 0.000006813 0.000007387 -0.000001590 -0.000003878 -0.000001620 0.000000564 -0.000000308 -0.000001626 0.000000035 0.000002112 -0.000002784 0.000000837 0.000006645 0.000010226 -0.000001323 -0.000000894 -0.000004570 -0.000001025 0.000000035 0.000000802 0.000000129 -0.000000754 -0.000000590 -0.000001131 -0.000012572 -0.000000208 -0.000009884 0.000003370 0.000002762 0.000005696 0.000004791 -0.000001233 0.000000033 0.000000493 0.000000444 0.000001523 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.562,1.3554,1.0577;-.1857,2.8344,.1161;-1.3494,2.7241,.8792;-2.6811,.062,-1.7833;-1.9595,3.5369,1.2633;-.5776,.7019,.4236;.2543,1.5952,-.1447;1.8595,-2.1069,.7038;3.2613,-.6302,-.2005;3.2093,-1.8718,.4356;4.0476,-2.5196,.6765;1.1604,-1.0595,.2443;2.007,-.1674,-.3038;-.3886,-.837,.2121;1.4835,1.135,-.9874;-.8767,-1.4132,1.1664;1.1418,.8972,-2.1379;2.3487,1.9892,-.9287;-1.0032,-1.3273,-1.2257;-.8952,-2.4263,-1.2786;-2.4192,-.9572,-1.4566;-3.3394,-1.5592,-.6493;-4.6708,-1.2166,-.9104;-4.9634,-1.49,-1.9395;-5.3042,-1.7641,-.1998;-4.8425,-.1308,-.7774;-.4035,-.9067,-2.0493;1.2109,-3.2724,1.3713;.688,-2.9613,2.2872;.4656,-3.7431,.7143;1.9683,-4.0215,1.6348;4.4407,.1237,-.7149;4.5344,1.0995,-.2161;5.3582,-.4514,-.5377;4.3493,.315,-1.794;.517,4.0552,-.3735;1.5403,4.1088,.0262;.5938,4.0559,-1.4705;-.0304,4.953,-.0601;-2.6351,.6519,1.8187;-3.0637,-.1715,1.2312;-2.2303,.2165,2.745;-3.4278,1.3616,2.0883; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 123 C1[X(C13H23B2N4O)] 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 0 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.562,1.3554,1.0577;-.1857,2.8344,.1161;-1.3494,2.7241,.8792;-2.6811,.062,-1.7833;-1.9595,3.5369,1.2633;-.5776,.7019,.4236;.2543,1.5952,-.1447;1.8595,-2.1069,.7038;3.2613,-.6302,-.2005;3.2093,-1.8718,.4356;4.0476,-2.5196,.6765;1.1604,-1.0595,.2443;2.007,-.1674,-.3038;-.3886,-.837,.2121;1.4835,1.135,-.9874;-.8767,-1.4132,1.1664;1.1418,.8972,-2.1379;2.3487,1.9892,-.9287;-1.0032,-1.3273,-1.2257;-.8952,-2.4263,-1.2786;-2.4192,-.9572,-1.4566;-3.3394,-1.5592,-.6493;-4.6708,-1.2166,-.9104;-4.9634,-1.49,-1.9395;-5.3042,-1.7641,-.1998;-4.8426,-.1308,-.7774;-.4035,-.9067,-2.0493;1.2109,-3.2724,1.3713;.688,-2.9613,2.2872;.4656,-3.7431,.7143;1.9683,-4.0215,1.6348;4.4407,.1237,-.7149;4.5344,1.0995,-.2161;5.3582,-.4514,-.5377;4.3493,.315,-1.794;.517,4.0552,-.3735;1.5403,4.1088,.0262;.5938,4.0559,-1.4705;-.0304,4.953,-.0601;-2.6351,.6519,1.8187;-3.0637,-.1715,1.2312;-2.2303,.2165,2.745;-3.4278,1.3616,2.0883; 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 12 12 12 1 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_OMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 2 2 2 3 4 6 6 7 8 8 8 9 9 9 10 12 12 13 14 14 15 15 19 19 19 21 22 23 23 23 28 28 28 32 32 32 36 36 36 40 40 40 3 6 40 3 7 36 5 21 7 14 15 10 12 28 10 13 32 11 13 14 15 16 19 17 18 20 21 27 22 23 24 25 26 29 30 31 33 34 35 37 38 39 41 42 43 1.3966 1.3409 1.4918 1.3959 1.3406 1.4913 1.0865 1.1018 1.3465 1.5649 1.5598 1.3961 1.3405 1.4916 1.396 1.3409 1.4913 1.0865 1.3464 1.5653 1.5613 1.217 1.6387 1.2235 1.2172 1.1056 1.4817 1.1022 1.3641 1.3993 1.1043 1.0981 1.1073 1.0996 1.0994 1.0973 1.0998 1.0973 1.0997 1.0999 1.0997 1.0973 1.0986 1.1007 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 3 3 6 3 3 7 1 1 2 1 1 7 2 2 6 10 10 12 10 10 13 8 8 9 8 8 13 9 9 12 6 6 6 12 12 16 7 7 7 13 13 17 14 14 14 20 20 21 4 4 19 21 22 22 22 24 24 25 8 8 8 29 29 30 9 9 9 33 33 34 2 2 2 37 37 38 1 1 1 41 41 42 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 22 23 23 23 23 23 23 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 40 40 40 40 40 40 6 40 40 7 36 36 2 5 5 7 14 14 6 15 15 12 28 28 13 32 32 9 11 11 13 14 14 12 15 15 12 16 19 16 19 19 13 17 18 17 18 18 20 21 27 21 27 27 19 22 22 23 24 25 26 25 26 26 29 30 31 30 31 31 33 34 35 34 35 35 37 38 39 38 39 39 41 42 43 42 43 43 107.7805 129.5591 122.6478 107.8743 129.5665 122.559 105.9172 127.0471 127.0335 109.259 129.1874 121.3811 109.1677 129.5297 121.2794 107.8642 129.6408 122.4949 107.8884 129.5158 122.595 105.864 127.08 127.0554 109.2284 129.3641 121.3087 109.1542 129.437 121.3412 104.8667 108.1299 111.5674 108.2682 110.2844 113.3228 105.89 110.1982 109.0941 110.0709 109.0243 112.3485 107.6273 114.8595 109.7184 109.5223 106.8842 107.9501 120.295 115.0461 116.2448 115.0453 111.4328 107.8167 111.426 109.0737 108.2738 108.7626 111.0053 111.2125 109.9232 107.2476 108.7463 108.6152 111.0698 109.9137 111.1418 108.6946 107.3249 108.6055 111.042 111.1576 109.9343 107.3075 108.6923 108.6162 111.1782 110.5672 109.8717 107.2766 109.524 108.3455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D107 D108 6 6 40 40 3 3 40 40 3 3 3 6 6 6 7 7 36 36 3 3 36 36 3 3 3 7 7 7 1 1 14 14 1 1 1 7 7 7 2 2 2 6 6 6 12 12 28 28 10 10 28 28 10 10 10 12 12 12 13 13 32 32 10 10 32 32 10 10 10 13 13 13 8 8 14 14 8 8 8 13 13 13 9 9 9 12 12 12 6 6 6 12 12 12 16 16 16 14 14 20 20 27 27 4 19 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 21 21 22 22 22 3 3 3 3 6 6 6 6 40 40 40 40 40 40 3 3 3 3 7 7 7 7 36 36 36 36 36 36 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 12 12 12 12 28 28 28 28 28 28 10 10 10 10 13 13 13 13 32 32 32 32 32 32 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 23 23 23 2 5 2 5 7 14 7 14 41 42 43 41 42 43 1 5 1 5 6 15 6 15 37 38 39 37 38 39 2 15 2 15 12 16 19 12 16 19 13 17 18 13 17 18 9 11 9 11 13 14 13 14 29 30 31 29 30 31 8 11 8 11 12 15 12 15 33 34 35 33 34 35 9 15 9 15 6 16 19 6 16 19 7 17 18 7 17 18 20 21 27 20 21 27 20 21 27 4 22 4 22 4 22 23 23 24 25 26 -0.3798 -179.8696 178.334 -1.1557 0.2731 -174.9251 -178.5493 6.2525 133.5767 -107.3745 12.1685 -47.8778 71.1709 -169.2861 0.3496 179.8394 -179.8056 -0.3157 -0.1922 178.0415 179.9497 -1.8166 119.2994 -121.3149 -1.0181 -60.8758 58.5099 178.8067 -0.0511 -178.4572 175.5902 -2.8158 -146.3967 -31.0444 94.222 38.9145 154.2669 -80.4668 146.9402 -94.0522 29.734 -35.0119 83.9957 -152.2181 0.1937 179.9351 -179.8159 -0.0744 -0.0539 176.3055 179.9548 -3.6857 118.5434 -122.1344 -1.8106 -61.4674 57.8548 178.1786 -0.2632 179.9952 -179.934 0.3245 0.2377 -176.7505 179.9362 2.948 -119.7131 0.6116 120.8714 60.6588 -179.0165 -58.7567 -0.1158 177.1609 -176.8219 0.4548 146.3863 31.1301 -93.3762 -37.6377 -152.8939 82.5998 -147.0693 93.8391 -29.8163 36.2622 -82.8294 153.5153 -176.3719 -54.1186 67.6765 67.5101 -170.2366 -48.4415 -54.0423 68.211 -169.994 79.7427 -66.8423 -159.0336 54.3813 -43.0074 170.4075 33.1479 -178.51 60.2767 179.9404 -60.7814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00106 0.00114 0.00145 0.00199 0.00308 0.00394 0.00434 0.00456 0.00494 0.00622 0.01086 0.01183 0.01208 0.01299 0.01326 0.01438 0.01780 0.01890 0.01991 0.02674 0.03023 0.03242 0.03868 0.04251 0.04355 0.04499 0.04513 0.04779 0.05070 0.05525 0.05528 0.05544 0.05556 0.05571 0.05577 0.05583 0.05676 0.05909 0.06792 0.07320 0.07976 0.08577 0.08645 0.09516 0.09689 0.09692 0.10310 0.12335 0.12388 0.12391 0.12450 0.12537 0.13068 0.13285 0.13630 0.14150 0.14338 0.14527 0.14617 0.14640 0.14719 0.15004 0.15767 0.16680 0.18074 0.18295 0.18597 0.18891 0.18944 0.19132 0.19249 0.19985 0.20284 0.20643 0.21538 0.22195 0.22481 0.22863 0.22998 0.23655 0.24103 0.24634 0.25723 0.26313 0.28856 0.32493 0.32723 0.33072 0.33222 0.33609 0.33665 0.33883 0.34126 0.34315 0.34343 0.34557 0.34582 0.34593 0.34631 0.34873 0.34981 0.35082 0.35139 0.35223 0.35253 0.35257 0.35351 0.35704 0.36047 0.37492 0.38120 0.38779 0.41986 0.43544 0.43824 0.46340 0.46842 0.47659 0.47982 0.49840 0.58209 0.58558 Angle between quadratic step and forces= 75.14 degrees. 1 2 0.00056109 0.00000033 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A81 A82 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 D107 D108 2.63910 2.53398 2.81914 2.63784 2.53328 2.81813 2.05325 2.08214 2.54449 2.95714 2.94757 2.63822 2.53309 2.81865 2.63804 2.53401 2.81812 2.05323 2.54436 2.95795 2.95049 2.29976 3.09665 2.31213 2.30017 2.08925 2.79999 2.08279 2.57784 2.64431 2.08678 2.07517 2.09250 2.07799 2.07761 2.07360 2.07837 2.07352 2.07815 2.07847 2.07816 2.07352 2.07597 2.07999 2.07415 1.88112 2.26123 2.14061 1.88276 2.26136 2.13906 1.84860 2.21739 2.21715 1.90693 2.25474 2.11850 1.90534 2.26072 2.11672 1.88259 2.26266 2.13794 1.88301 2.26048 2.13969 1.84768 2.21796 2.21754 1.90640 2.25783 2.11724 1.90510 2.25910 2.11780 1.83027 1.88722 1.94722 1.88964 1.92483 1.97786 1.84813 1.92332 1.90405 1.92110 1.90283 1.96085 1.87845 2.00468 1.91495 1.91152 1.86548 1.88409 2.09954 2.00793 2.02886 2.00792 1.94487 1.88176 1.94475 1.90370 1.88973 1.89827 1.93741 1.94102 1.91852 1.87182 1.89798 1.89569 1.93853 1.91836 1.93979 1.89708 1.87317 1.89552 1.93805 1.94007 1.91872 1.87287 1.89704 1.89571 1.94043 1.92976 1.91762 1.87233 1.91155 1.89099 -0.00663 -3.13932 3.11252 -0.02017 0.00477 -3.05302 -3.11627 0.10913 2.33135 -1.87404 0.21238 -0.83563 1.24217 -2.95460 0.00610 3.13879 -3.13820 -0.00551 -0.00336 3.10741 3.14071 -0.03171 2.08217 -2.11734 -0.01777 -1.06248 1.02119 3.12077 -0.00089 -3.11467 3.06463 -0.04915 -2.55510 -0.54183 1.64448 0.67919 2.69246 -1.40441 2.56459 -1.64152 0.51896 -0.61107 1.46600 -2.65671 0.00338 3.14046 -3.13838 -0.00130 -0.00094 3.07711 3.14080 -0.06433 2.06897 -2.13165 -0.03160 -1.07281 1.00976 3.10980 -0.00459 3.14151 -3.14044 0.00566 0.00415 -3.08488 3.14048 0.05145 -2.08939 0.01067 2.10960 1.05870 -3.12443 -1.02550 -0.00202 3.09204 -3.08612 0.00794 2.55492 0.54332 -1.62972 -0.65690 -2.66850 1.44164 -2.56684 1.63780 -0.52039 0.63289 -1.44565 2.67935 -3.07827 -0.94455 1.18118 1.17827 -2.97119 -0.84546 -0.94322 1.19051 -2.96695 1.39177 -1.16662 -2.77566 0.94913 -0.75062 2.97417 0.57854 -3.11559 1.05203 3.14055 -1.06084 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00113 -0.00116 0.00008 -0.00048 0.00010 -0.00047 0.00026 0.00026 0.00032 0.00025 0.00024 0.00031 -0.00039 -0.00042 -0.00043 0.00030 0.00027 0.00027 0.00039 0.00035 0.00036 0.00034 0.00029 0.00030 0.00033 0.00028 0.00029 -0.00012 -0.00022 -0.00015 -0.00026 -0.00017 -0.00027 -0.00011 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00002 0.00003 0.00007 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-0.00116 0.00008 -0.00048 0.00010 -0.00047 0.00026 0.00026 0.00032 0.00025 0.00024 0.00031 -0.00039 -0.00042 -0.00043 0.00030 0.00027 0.00027 0.00039 0.00035 0.00036 0.00034 0.00029 0.00030 0.00033 0.00028 0.00029 -0.00012 -0.00022 -0.00015 -0.00026 -0.00017 -0.00027 -0.00011 -0.00001 -0.00002 -0.00003 -0.00003 2.63911 2.53398 2.81914 2.63782 2.53328 2.81815 2.05325 2.08214 2.54451 2.95714 2.94757 2.63823 2.53310 2.81865 2.63803 2.53401 2.81814 2.05322 2.54435 2.95797 2.95052 2.29976 3.09664 2.31211 2.30017 2.08924 2.80002 2.08280 2.57785 2.64432 2.08678 2.07517 2.09250 2.07797 2.07762 2.07360 2.07835 2.07352 2.07816 2.07846 2.07817 2.07352 2.07595 2.08000 2.07414 1.88112 2.26123 2.14062 1.88276 2.26136 2.13906 1.84861 2.21739 2.21714 1.90693 2.25473 2.11850 1.90533 2.26075 2.11670 1.88258 2.26266 2.13795 1.88300 2.26048 2.13969 1.84768 2.21796 2.21753 1.90640 2.25781 2.11725 1.90510 2.25910 2.11778 1.83027 1.88722 1.94724 1.88966 1.92489 1.97775 1.84812 1.92337 1.90402 1.92106 1.90285 1.96087 1.87847 2.00461 1.91501 1.91151 1.86547 1.88409 2.09955 2.00794 2.02889 2.00792 1.94487 1.88175 1.94475 1.90368 1.88974 1.89827 1.93743 1.94097 1.91851 1.87184 1.89802 1.89568 1.93849 1.91835 1.93979 1.89713 1.87319 1.89550 1.93801 1.94007 1.91872 1.87287 1.89709 1.89570 1.94044 1.92970 1.91764 1.87230 1.91159 1.89100 -0.00663 -3.13934 3.11249 -0.02022 0.00473 -3.05292 -3.11629 0.10925 2.33116 -1.87430 0.21211 -0.83585 1.24188 -2.95490 0.00614 3.13885 -3.13816 -0.00545 -0.00341 3.10764 3.14065 -0.03148 2.08257 -2.11697 -0.01740 -1.06207 1.02158 3.12114 -0.00083 -3.11487 3.06456 -0.04948 -2.55509 -0.54178 1.64441 0.67936 2.69266 -1.40433 2.56439 -1.64176 0.51875 -0.61096 1.46609 -2.65659 0.00347 3.14036 -3.13847 -0.00158 -0.00105 3.07699 3.14086 -0.06428 2.07086 -2.12976 -0.02977 -1.07112 1.01144 3.11143 -0.00464 -3.14153 -3.14052 0.00577 0.00412 -3.08427 3.14049 0.05209 -2.09051 0.00959 2.10849 1.05753 -3.12556 -1.02666 -0.00194 3.09156 -3.08603 0.00747 2.55519 0.54358 -1.62940 -0.65665 -2.66826 1.44195 -2.56724 1.63738 -0.52082 0.63320 -1.44537 2.67961 -3.07788 -0.94420 1.18153 1.17861 -2.97090 -0.84516 -0.94289 1.19079 -2.96666 1.39165 -1.16684 -2.77581 0.94888 -0.75079 2.97390 0.57843 -3.11560 1.05201 3.14052 -1.06087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002682 0.000561 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.844550e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 415 A 395 A 395 661 415 74 73 1616.4972657289 43 43 43 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 -0.0382058669 0.000000 2.228923 0.000000 1.396552 1.395884 0.000000 3.316099 4.185813 3.993648 0.000000 2.226945 2.226202 1.086532 4.677374 0.000000 1.340925 2.189845 2.211821 3.115277 3.263708 0.000000 2.191385 1.340557 2.212301 3.694970 3.263971 1.346484 0.000000 4.880525 5.379986 5.802217 5.613117 6.837425 3.729277 4.123366 0.000000 5.365665 4.897519 5.803050 6.188451 6.838485 4.111154 3.741371 2.227855 0.000000 5.793698 5.811695 6.488431 6.584805 7.526976 4.578714 4.592233 1.396086 1.395989 0.000000 6.828537 6.848378 7.527591 7.615167 8.550521 5.642241 5.656445 2.226818 2.226495 1.086520 0.000000 3.728989 4.122010 4.584524 4.486262 5.647994 2.481083 2.831969 1.340454 2.189918 2.212243 3.264085 0.000000 4.112246 3.741010 4.585346 4.921406 5.649002 2.822269 2.490833 2.190531 1.340940 2.212890 3.264623 1.346415 0.000000 2.626511 3.678199 3.748233 3.169428 4.764860 1.564852 2.540902 2.628393 3.678962 3.750386 4.767247 1.565280 2.540329 0.000000 3.675078 2.625215 3.746237 4.373730 4.763305 2.535129 1.559787 3.675799 2.625982 3.747522 4.764399 2.537212 1.561334 2.971932 0.000000 2.854252 4.429732 4.174100 3.759351 5.068109 2.261636 3.471130 2.860426 4.427717 4.176067 5.070768 2.263934 3.468305 1.216981 4.086935 0.000000 4.210966 3.255043 4.318094 3.929164 5.306057 3.091272 2.290807 4.197012 3.252491 4.308648 5.295198 3.082830 2.290407 3.297241 1.223525 4.508958 0.000000 4.431874 2.868708 4.181445 5.453821 5.075575 3.471228 2.270819 4.436454 2.867809 4.184349 5.078604 3.475989 2.271190 4.096528 1.217196 5.135099 2.027594 0.000000 3.566935 4.448397 4.578652 2.248670 5.547107 2.649390 3.360227 3.539177 4.441036 4.560821 5.527217 2.629418 3.355069 1.638679 3.507679 2.396955 3.222060 4.724697 0.000000 4.494930 5.488504 5.602592 3.104155 6.569203 3.575564 4.333620 3.408921 4.654588 4.482525 5.316251 2.900558 3.804731 2.237148 4.292656 2.646644 3.991745 5.490236 1.105583 0.000000 3.521960 4.673067 4.489086 1.101821 5.273132 3.111159 3.922180 4.929148 5.826900 6.008034 6.986448 3.964501 4.641546 2.630994 4.452972 3.076870 4.072328 5.629654 1.481692 2.124281 0.000000 3.816812 5.462172 4.964208 2.085060 5.615431 3.727149 4.808327 5.399967 6.680856 6.645286 7.566212 4.614857 5.535392 3.157673 5.534814 3.063167 5.322711 6.710014 2.417411 2.668664 1.364134 0.000000 4.489176 6.130217 5.455561 2.520967 5.888271 4.713200 5.722666 6.785480 7.985325 8.020958 8.956865 5.946506 6.786843 4.443077 6.588741 4.329721 6.305629 7.716913 3.682764 3.981655 2.331328 1.399310 0.000000 5.352441 6.764001 6.226109 2.764362 6.674646 5.442808 6.321744 7.343038 8.450407 8.519376 9.439371 6.515826 7.280901 5.097513 7.025705 5.133579 6.558348 8.160508 4.027339 4.226547 2.643885 2.075279 1.104278 0.000000 5.031478 6.887937 6.078482 3.566810 6.436434 5.367490 6.494940 7.228557 8.640175 8.537772 9.423024 6.518021 7.484183 5.019139 7.422792 4.646688 7.238035 8.554822 4.443143 4.587038 3.248613 2.025904 1.098130 1.793841 0.000000 4.042041 5.592550 4.805927 2.391800 5.092010 4.508389 5.418246 7.142575 8.139693 8.326702 9.319574 6.159727 6.866000 4.616854 6.454906 4.598985 6.222567 7.498793 4.046387 4.593675 2.648912 2.077553 1.107306 1.792310 1.792830 0.000000 4.014053 4.328080 4.759551 2.489292 5.756774 2.955259 3.212509 3.760496 4.114063 4.489801 5.462945 2.780260 3.066613 2.262471 2.976183 3.289520 2.377030 4.149356 1.102164 1.773386 2.101610 3.317363 4.427440 4.598339 5.307697 4.682365 0.000000 5.404140 6.389005 6.538781 6.018145 7.512051 4.460126 5.187250 1.491564 3.695402 2.613577 3.015950 2.483909 3.616732 3.135902 5.006362 2.803034 5.450259 5.854008 3.928144 3.489118 5.151243 5.265328 6.635289 7.229211 6.869487 7.150624 4.461345 0.000000 5.020812 6.250383 6.201394 6.087723 7.091187 4.300490 5.183086 2.147042 4.271416 3.312494 3.751855 2.830861 4.032247 3.158830 5.304357 2.470057 5.888630 6.132534 4.227367 3.938011 5.261860 5.177740 6.479575 7.208914 6.597282 6.927506 4.921188 1.099627 0.000000 5.497606 6.636611 6.719024 5.533349 7.692912 4.575020 5.411071 2.149462 4.282806 3.332718 3.785310 2.811596 4.024596 3.070373 5.265699 2.726619 5.488540 6.253324 3.428785 2.749022 4.560235 4.594190 5.950194 6.449286 6.167820 6.591651 4.054285 1.099423 1.770544 0.000000 6.458112 7.344993 7.555161 7.069308 8.526148 5.500843 6.136095 2.131732 4.067045 2.756689 2.738101 3.370369 4.314307 4.209536 5.805213 3.887999 6.253781 6.545558 4.926526 4.385457 6.180345 6.281049 7.643459 8.199573 7.832627 8.206311 5.375842 1.097304 1.785727 1.784096 0.000000 6.378986 5.426018 6.544264 7.201768 7.518347 5.178207 4.473946 3.694686 1.491285 2.611895 3.012961 3.616621 2.485265 5.010393 3.137143 5.846021 3.675003 2.811015 5.657035 5.940759 6.984009 7.960291 9.211563 9.619808 9.939350 9.286918 5.129220 5.130053 5.710787 5.726743 5.368093 0.000000 6.233329 5.039812 6.201418 7.456286 7.092296 5.167199 4.309297 4.275733 2.147751 3.317977 3.759228 4.031957 2.828498 5.307443 3.147023 6.124126 3.904299 2.465033 6.129699 6.560569 7.356694 8.321835 9.517400 9.994176 10.246801 9.473937 5.636355 5.716552 6.127957 6.393015 6.019542 1.099825 0.000000 7.327971 6.477546 7.555288 8.151425 8.526371 6.122756 5.512965 4.064821 2.131337 2.753668 2.733083 4.313044 3.371320 5.808302 4.210924 6.534754 4.707131 3.894355 6.458147 6.599604 7.847801 8.768573 10.065000 10.468015 10.748152 10.208584 5.974090 5.366792 6.007582 6.028252 5.381145 1.097261 1.785275 0.000000 6.645195 5.528339 6.739784 7.035020 7.715536 5.416864 4.596585 4.278258 2.148559 3.324542 3.772185 4.026495 2.817786 5.272485 3.088031 6.249948 3.278020 2.748464 5.627559 5.940190 6.895304 7.996211 9.191754 9.487161 10.002672 9.258654 4.914010 5.721723 6.387170 6.151585 6.019185 1.099711 1.771814 1.784187 0.000000 3.695872 1.491290 2.612350 5.306751 3.013448 3.616342 2.484512 6.397958 5.432695 6.559855 7.536295 5.191904 4.478331 5.009621 3.136595 5.849541 3.670993 2.816359 5.657613 6.695068 5.909171 6.816877 7.415727 7.952124 8.232856 6.812537 5.317567 7.564396 7.506011 7.873914 8.448196 5.564893 4.990021 6.616126 5.540192 0.000000 4.274327 2.147450 3.315929 6.121428 3.755847 4.031193 2.828639 6.260671 5.046963 6.222588 7.116595 5.186874 4.314284 5.311896 3.142262 6.134743 3.893103 2.461346 6.130916 7.095262 6.598537 7.509650 8.234968 8.803909 9.021564 7.704618 5.765588 7.510067 7.471685 7.954911 8.298963 4.984201 4.251989 5.974081 5.059338 1.099878 0.000000 4.281592 2.148763 3.327256 5.174415 3.776561 4.026069 2.815702 6.656567 5.539733 6.753640 7.731528 5.424886 4.603829 5.266555 3.091380 6.247164 3.274613 2.764942 5.620448 6.653851 5.848882 6.904652 7.471847 7.865059 8.382874 6.896575 5.094867 7.884282 7.960617 8.100234 8.762235 5.552637 5.083556 6.624621 5.310706 1.099717 1.771665 0.000000 4.066663 2.131600 2.754958 5.823916 2.734576 4.313334 3.370879 7.348269 6.482869 7.570912 8.544759 6.136864 5.516273 5.807418 4.210545 6.538269 4.705396 3.898613 6.461207 7.529098 6.525844 7.328416 7.766569 8.329368 8.541112 7.036771 6.199417 8.440832 8.286278 8.744540 9.349258 6.613724 5.975913 7.646739 6.610604 1.097262 1.785294 1.784312 0.000000 1.491826 3.696127 2.613359 3.650306 3.014637 2.486359 3.618466 5.390324 6.363090 6.514507 7.484765 4.451310 5.169670 3.137678 5.007063 2.789687 5.475391 5.845962 3.981082 4.700673 3.655595 3.387715 3.883737 4.912537 4.127377 3.496471 4.729783 5.512983 4.931334 5.490934 6.562468 7.534241 7.466089 8.406115 7.870670 5.130665 5.709416 5.729908 5.367792 0.000000 2.148606 4.308293 3.383362 3.047679 3.869425 2.756027 4.002934 5.316198 6.501241 6.547840 7.509447 4.427885 5.297956 2.939018 5.225572 2.515762 5.493585 6.215173 3.408552 4.010734 2.873511 2.353398 2.874295 3.924411 3.099001 2.683390 4.287073 5.282817 4.793062 5.047732 6.348734 7.758236 7.838441 8.610213 8.021324 5.767269 6.400793 6.208668 6.093306 1.098557 0.000000 2.142606 4.236105 3.247364 4.553306 3.646107 2.890603 4.052668 5.127436 6.288905 6.267584 7.153755 4.402122 5.234197 3.304130 5.344772 2.641972 5.973002 6.132362 4.433434 4.995607 4.366495 3.988080 4.622942 5.685645 4.694997 4.399071 5.252017 5.089345 4.338677 5.202851 6.068011 7.515373 7.436967 8.294987 7.993940 5.657579 6.062979 6.362949 5.928086 1.100684 1.771028 0.000000 2.131528 4.070600 2.763750 4.151620 2.751098 3.365993 4.312622 6.473254 7.345102 7.565521 8.540418 5.505860 6.131664 4.194158 5.799352 3.880431 6.241620 6.547126 4.908330 5.665560 4.354332 4.004224 4.145392 5.168437 4.304162 3.527181 5.604584 6.595952 5.972195 6.565405 7.635536 8.444136 8.293123 9.347557 8.755093 5.373781 6.040032 6.008143 5.390341 1.097591 1.793731 1.782331 0.000000 C13H23B2N4O(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 0 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.6452,1.2214,1.0904;-.3966,2.8151,.1581;-1.5405,2.6047,.9299;-2.6898,-.1153,-1.7589;-2.2076,3.3626,1.3313;-.6198,.6547,.4381;.135,1.6173,-.1246;2.0294,-1.9611,.6555;3.3039,-.3682,-.2398;3.3542,-1.6187,.3786;4.2423,-2.2032,.6025;1.247,-.9646,.2175;2.0167,-.0023,-.3251;-.3148,-.8619,.2025;1.3875,1.2652,-.9849;-.7474,-1.4873,1.1527;1.0536,1.0176,-2.1357;2.1848,2.1827,-.9216;-.9042,-1.3784,-1.2367;-.7124,-2.465,-1.3065;-2.3468,-1.1156,-1.4494;-3.2097,-1.798,-.6428;-4.5661,-1.5556,-.8868;-4.8471,-1.8365,-1.9171;-5.1481,-2.1601,-.1786;-4.8197,-.4883,-.7365;-.3471,-.9014,-2.0594;1.4793,-3.1824,1.3118;.9432,-2.9252,2.2368;.7659,-3.7,.6546;2.2948,-3.8742,1.5575;4.4164,.4816,-.7538;4.4397,1.4547,-.2417;5.3773,-.0233,-.5932;4.2997,.6801,-1.8291;.205,4.0932,-.32;1.2251,4.2202,.0712;.2704,4.115,-1.4175;-.4069,4.9416,.0114;-2.6531,.4267,1.8507;-3.0228,-.4192,1.2552;-2.2066,.0111,2.7669;-3.4954,1.0692,2.1377; 0.4320311 0.2866741 0.2040280 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= 414 414 414 414 414 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -852.356280282106 -852.356280282 1 0.7539 8.430520300020e+02 -5.209291461456e+03 1.897424091310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572509008 LenY= 1572336342 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. 0.7539 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 12983 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.73D-14 1.00D-09 XBig12= 1.78D+02 2.68D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.73D-14 1.00D-09 XBig12= 1.80D+01 4.49D-01. 129 vectors produced by pass 2 Test12= 4.73D-14 1.00D-09 XBig12= 3.87D-01 1.15D-01. 129 vectors produced by pass 3 Test12= 4.73D-14 1.00D-09 XBig12= 5.64D-03 8.37D-03. 129 vectors produced by pass 4 Test12= 4.73D-14 1.00D-09 XBig12= 6.96D-05 8.77D-04. 129 vectors produced by pass 5 Test12= 4.73D-14 1.00D-09 XBig12= 7.33D-07 7.07D-05. 119 vectors produced by pass 6 Test12= 4.73D-14 1.00D-09 XBig12= 6.46D-09 4.36D-06. 58 vectors produced by pass 7 Test12= 4.73D-14 1.00D-09 XBig12= 4.43D-11 4.29D-07. 3 vectors produced by pass 8 Test12= 4.73D-14 1.00D-09 XBig12= 4.14D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 4.73D-14 1.00D-09 XBig12= 4.43D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.29D-15 Solved reduced A of dimension 957 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.24 Bohr**3. 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4898 45.8914 55.5548 80.0967 88.7792 96.7491 118.5489 119.4492 125.0814 126.9241 154.0840 183.7207 192.0837 199.1996 206.1956 223.0086 234.1519 239.4955 246.5138 273.7654 298.0204 303.3784 333.9111 362.3139 399.5724 423.5701 480.7268 487.1025 526.3423 605.0229 610.8206 612.7386 618.0385 645.7396 676.2963 682.0944 688.8461 695.6131 713.0973 748.6512 817.0543 818.2910 818.7667 851.5807 878.8260 894.0649 934.4344 995.9246 1006.1687 1009.6011 1012.7056 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0.611 1.926 2.992 11 0.620 1.898 2.621 12 0.631 1.862 2.290 13 0.634 1.851 2.208 14 0.637 1.841 2.140 15 0.641 1.831 2.077 16 0.649 1.806 1.935 17 0.654 1.789 1.847 18 0.657 1.780 1.807 19 0.661 1.769 1.755 20 0.676 1.722 1.572 21 0.691 1.677 1.428 22 0.695 1.667 1.398 23 0.715 1.608 1.241 24 0.736 1.550 1.112 25 0.766 1.471 0.964 26 0.786 1.419 0.880 27 0.837 1.293 0.708 28 0.843 1.279 0.691 29 0.881 1.192 0.595 30 0.964 1.021 0.441 31 0.970 1.009 0.431 32 0.972 1.005 0.428 33 0.978 0.994 0.420 0.191081e+24 23.281218 53.606985 0.985888e+08 7.993828 18.406468 0.200000e+01 0.301030 0.693147 0.177496e+09 8.249189 18.994459 0.545973e+07 6.737171 15.512910 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4264 1.1256 1.9627 2.3024 -103.2556 -112.8620 -124.6964 -6.4851 -1.0140 -1.6515 10.3491 0.7427 -11.0918 -6.4851 -1.0140 -1.6515 -19.2291 16.4699 14.4621 4.2114 -12.8298 0.8999 -11.5830 -4.7972 13.5061 -7.1427 -3787.6627 -2549.4975 -833.2949 41.9341 9.6947 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -852.3562803 0.75385 0. 0.750011 4.381E-9 4.916E-6 0.3629059 0.3842138 -851.9720665 -851.9711223 -852.0439893 6.9231105,1.3000136,-8.2231241,-5.3130167,-0.6328597,-1.3527658 C01 [X(C13H23B2N4O1)] 0.1945258 0.4397783 0.767658 0.2059181 -0.0688529 -0.1210067 0.2468858 0.5672298 -0.1222331 -0.1587113 0.0607652 0.1450896 0.4097861 0.1994263 -0.238148 -0.1321672 0.3331582 0.0081406 -0.2603676 -0.1319078 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AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.562,1.3554,1.0577;-.1857,2.8344,.1161;-1.3494,2.7241,.8792;-2.6811,.062,-1.7833;-1.9595,3.5369,1.2633;-.5776,.7019,.4236;.2543,1.5952,-.1447;1.8595,-2.1069,.7038;3.2613,-.6302,-.2005;3.2093,-1.8718,.4356;4.0476,-2.5196,.6765;1.1604,-1.0595,.2443;2.007,-.1674,-.3038;-.3886,-.837,.2121;1.4835,1.135,-.9874;-.8767,-1.4132,1.1664;1.1418,.8972,-2.1379;2.3487,1.9892,-.9287;-1.0032,-1.3273,-1.2257;-.8952,-2.4263,-1.2786;-2.4192,-.9572,-1.4566;-3.3394,-1.5592,-.6493;-4.6708,-1.2166,-.9104;-4.9634,-1.49,-1.9395;-5.3042,-1.7641,-.1998;-4.8425,-.1308,-.7774;-.4035,-.9067,-2.0493;1.2109,-3.2724,1.3713;.688,-2.9613,2.2872;.4656,-3.7431,.7143;1.9683,-4.0215,1.6348;4.4407,.1237,-.7149;4.5344,1.0995,-.2161;5.3582,-.4514,-.5377;4.3493,.315,-1.794;.517,4.0552,-.3735;1.5403,4.1088,.0262;.5938,4.0559,-1.4705;-.0304,4.953,-.0601;-2.6351,.6519,1.8187;-3.0637,-.1715,1.2312;-2.2303,.2165,2.745;-3.4278,1.3616,2.0883; Gaussian 16 22-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C13H23B2N4O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.562,1.3554,1.0577;-.1857,2.8344,.1161;-1.3494,2.7241,.8792;-2.6811,.062,-1.7833;-1.9595,3.5369,1.2633;-.5776,.7019,.4236;.2543,1.5952,-.1447;1.8595,-2.1069,.7038;3.2613,-.6302,-.2005;3.2093,-1.8718,.4356;4.0476,-2.5196,.6765;1.1604,-1.0595,.2443;2.007,-.1674,-.3038;-.3886,-.837,.2121;1.4835,1.135,-.9874;-.8767,-1.4132,1.1664;1.1418,.8972,-2.1379;2.3487,1.9892,-.9287;-1.0032,-1.3273,-1.2257;-.8952,-2.4263,-1.2786;-2.4192,-.9572,-1.4566;-3.3394,-1.5592,-.6493;-4.6708,-1.2166,-.9104;-4.9634,-1.49,-1.9395;-5.3042,-1.7641,-.1998;-4.8426,-.1308,-.7774;-.4035,-.9067,-2.0493;1.2109,-3.2724,1.3713;.688,-2.9613,2.2872;.4656,-3.7431,.7143;1.9683,-4.0215,1.6348;4.4407,.1237,-.7149;4.5344,1.0995,-.2161;5.3582,-.4514,-.5377;4.3493,.315,-1.794;.517,4.0552,-.3735;1.5403,4.1088,.0262;.5938,4.0559,-1.4705;-.0304,4.953,-.0601;-2.6351,.6519,1.8187;-3.0637,-.1715,1.2312;-2.2303,.2165,2.745;-3.4278,1.3616,2.0883; chk=51_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 1 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1065 A 942 A 942 1411 1065 74 73 1616.4972657289 43 43 43 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 -0.0382058669 0.000000 2.228923 0.000000 1.396552 1.395884 0.000000 3.316099 4.185813 3.993648 0.000000 2.226945 2.226202 1.086532 4.677374 0.000000 1.340925 2.189845 2.211821 3.115277 3.263708 0.000000 2.191385 1.340557 2.212301 3.694970 3.263971 1.346484 0.000000 4.880525 5.379986 5.802217 5.613117 6.837425 3.729277 4.123366 0.000000 5.365665 4.897519 5.803050 6.188451 6.838485 4.111154 3.741371 2.227855 0.000000 5.793698 5.811695 6.488431 6.584805 7.526976 4.578714 4.592233 1.396086 1.395989 0.000000 6.828537 6.848378 7.527591 7.615167 8.550521 5.642241 5.656445 2.226818 2.226495 1.086520 0.000000 3.728989 4.122010 4.584524 4.486262 5.647994 2.481083 2.831969 1.340454 2.189918 2.212243 3.264085 0.000000 4.112246 3.741010 4.585346 4.921406 5.649002 2.822269 2.490833 2.190531 1.340940 2.212890 3.264623 1.346415 0.000000 2.626511 3.678199 3.748233 3.169428 4.764860 1.564852 2.540902 2.628393 3.678962 3.750386 4.767247 1.565280 2.540329 0.000000 3.675078 2.625215 3.746237 4.373730 4.763305 2.535129 1.559787 3.675799 2.625982 3.747522 4.764399 2.537212 1.561334 2.971932 0.000000 2.854252 4.429732 4.174100 3.759351 5.068109 2.261636 3.471130 2.860426 4.427717 4.176067 5.070768 2.263934 3.468305 1.216981 4.086935 0.000000 4.210966 3.255043 4.318094 3.929164 5.306057 3.091272 2.290807 4.197012 3.252491 4.308648 5.295198 3.082830 2.290407 3.297241 1.223525 4.508958 0.000000 4.431874 2.868708 4.181445 5.453821 5.075575 3.471228 2.270819 4.436454 2.867809 4.184349 5.078604 3.475989 2.271190 4.096528 1.217196 5.135099 2.027594 0.000000 3.566935 4.448397 4.578652 2.248670 5.547107 2.649390 3.360227 3.539177 4.441036 4.560821 5.527217 2.629418 3.355069 1.638679 3.507679 2.396955 3.222060 4.724697 0.000000 4.494930 5.488504 5.602592 3.104155 6.569203 3.575564 4.333620 3.408921 4.654588 4.482525 5.316251 2.900558 3.804731 2.237148 4.292656 2.646644 3.991745 5.490236 1.105583 0.000000 3.521960 4.673067 4.489086 1.101821 5.273132 3.111159 3.922180 4.929148 5.826900 6.008034 6.986448 3.964501 4.641546 2.630994 4.452972 3.076870 4.072328 5.629654 1.481692 2.124281 0.000000 3.816812 5.462172 4.964208 2.085060 5.615431 3.727149 4.808327 5.399967 6.680856 6.645286 7.566212 4.614857 5.535392 3.157673 5.534814 3.063167 5.322711 6.710014 2.417411 2.668664 1.364134 0.000000 4.489176 6.130217 5.455561 2.520967 5.888271 4.713200 5.722666 6.785480 7.985325 8.020958 8.956865 5.946506 6.786843 4.443077 6.588741 4.329721 6.305629 7.716913 3.682764 3.981655 2.331328 1.399310 0.000000 5.352441 6.764001 6.226109 2.764362 6.674646 5.442808 6.321744 7.343038 8.450407 8.519376 9.439371 6.515826 7.280901 5.097513 7.025705 5.133579 6.558348 8.160508 4.027339 4.226547 2.643885 2.075279 1.104278 0.000000 5.031478 6.887937 6.078482 3.566810 6.436434 5.367490 6.494940 7.228557 8.640175 8.537772 9.423024 6.518021 7.484183 5.019139 7.422792 4.646688 7.238035 8.554822 4.443143 4.587038 3.248613 2.025904 1.098130 1.793841 0.000000 4.042041 5.592550 4.805927 2.391800 5.092010 4.508389 5.418246 7.142575 8.139693 8.326702 9.319574 6.159727 6.866000 4.616854 6.454906 4.598985 6.222567 7.498793 4.046387 4.593675 2.648912 2.077553 1.107306 1.792310 1.792830 0.000000 4.014053 4.328080 4.759551 2.489292 5.756774 2.955259 3.212509 3.760496 4.114063 4.489801 5.462945 2.780260 3.066613 2.262471 2.976183 3.289520 2.377030 4.149356 1.102164 1.773386 2.101610 3.317363 4.427440 4.598339 5.307697 4.682365 0.000000 5.404140 6.389005 6.538781 6.018145 7.512051 4.460126 5.187250 1.491564 3.695402 2.613577 3.015950 2.483909 3.616732 3.135902 5.006362 2.803034 5.450259 5.854008 3.928144 3.489118 5.151243 5.265328 6.635289 7.229211 6.869487 7.150624 4.461345 0.000000 5.020812 6.250383 6.201394 6.087723 7.091187 4.300490 5.183086 2.147042 4.271416 3.312494 3.751855 2.830861 4.032247 3.158830 5.304357 2.470057 5.888630 6.132534 4.227367 3.938011 5.261860 5.177740 6.479575 7.208914 6.597282 6.927506 4.921188 1.099627 0.000000 5.497606 6.636611 6.719024 5.533349 7.692912 4.575020 5.411071 2.149462 4.282806 3.332718 3.785310 2.811596 4.024596 3.070373 5.265699 2.726619 5.488540 6.253324 3.428785 2.749022 4.560235 4.594190 5.950194 6.449286 6.167820 6.591651 4.054285 1.099423 1.770544 0.000000 6.458112 7.344993 7.555161 7.069308 8.526148 5.500843 6.136095 2.131732 4.067045 2.756689 2.738101 3.370369 4.314307 4.209536 5.805213 3.887999 6.253781 6.545558 4.926526 4.385457 6.180345 6.281049 7.643459 8.199573 7.832627 8.206311 5.375842 1.097304 1.785727 1.784096 0.000000 6.378986 5.426018 6.544264 7.201768 7.518347 5.178207 4.473946 3.694686 1.491285 2.611895 3.012961 3.616621 2.485265 5.010393 3.137143 5.846021 3.675003 2.811015 5.657035 5.940759 6.984009 7.960291 9.211563 9.619808 9.939350 9.286918 5.129220 5.130053 5.710787 5.726743 5.368093 0.000000 6.233329 5.039812 6.201418 7.456286 7.092296 5.167199 4.309297 4.275733 2.147751 3.317977 3.759228 4.031957 2.828498 5.307443 3.147023 6.124126 3.904299 2.465033 6.129699 6.560569 7.356694 8.321835 9.517400 9.994176 10.246801 9.473937 5.636355 5.716552 6.127957 6.393015 6.019542 1.099825 0.000000 7.327971 6.477546 7.555288 8.151425 8.526371 6.122756 5.512965 4.064821 2.131337 2.753668 2.733083 4.313044 3.371320 5.808302 4.210924 6.534754 4.707131 3.894355 6.458147 6.599604 7.847801 8.768573 10.065000 10.468015 10.748152 10.208584 5.974090 5.366792 6.007582 6.028252 5.381145 1.097261 1.785275 0.000000 6.645195 5.528339 6.739784 7.035020 7.715536 5.416864 4.596585 4.278258 2.148559 3.324542 3.772185 4.026495 2.817786 5.272485 3.088031 6.249948 3.278020 2.748464 5.627559 5.940190 6.895304 7.996211 9.191754 9.487161 10.002672 9.258654 4.914010 5.721723 6.387170 6.151585 6.019185 1.099711 1.771814 1.784187 0.000000 3.695872 1.491290 2.612350 5.306751 3.013448 3.616342 2.484512 6.397958 5.432695 6.559855 7.536295 5.191904 4.478331 5.009621 3.136595 5.849541 3.670993 2.816359 5.657613 6.695068 5.909171 6.816877 7.415727 7.952124 8.232856 6.812537 5.317567 7.564396 7.506011 7.873914 8.448196 5.564893 4.990021 6.616126 5.540192 0.000000 4.274327 2.147450 3.315929 6.121428 3.755847 4.031193 2.828639 6.260671 5.046963 6.222588 7.116595 5.186874 4.314284 5.311896 3.142262 6.134743 3.893103 2.461346 6.130916 7.095262 6.598537 7.509650 8.234968 8.803909 9.021564 7.704618 5.765588 7.510067 7.471685 7.954911 8.298963 4.984201 4.251989 5.974081 5.059338 1.099878 0.000000 4.281592 2.148763 3.327256 5.174415 3.776561 4.026069 2.815702 6.656567 5.539733 6.753640 7.731528 5.424886 4.603829 5.266555 3.091380 6.247164 3.274613 2.764942 5.620448 6.653851 5.848882 6.904652 7.471847 7.865059 8.382874 6.896575 5.094867 7.884282 7.960617 8.100234 8.762235 5.552637 5.083556 6.624621 5.310706 1.099717 1.771665 0.000000 4.066663 2.131600 2.754958 5.823916 2.734576 4.313334 3.370879 7.348269 6.482869 7.570912 8.544759 6.136864 5.516273 5.807418 4.210545 6.538269 4.705396 3.898613 6.461207 7.529098 6.525844 7.328416 7.766569 8.329368 8.541112 7.036771 6.199417 8.440832 8.286278 8.744540 9.349258 6.613724 5.975913 7.646739 6.610604 1.097262 1.785294 1.784312 0.000000 1.491826 3.696127 2.613359 3.650306 3.014637 2.486359 3.618466 5.390324 6.363090 6.514507 7.484765 4.451310 5.169670 3.137678 5.007063 2.789687 5.475391 5.845962 3.981082 4.700673 3.655595 3.387715 3.883737 4.912537 4.127377 3.496471 4.729783 5.512983 4.931334 5.490934 6.562468 7.534241 7.466089 8.406115 7.870670 5.130665 5.709416 5.729908 5.367792 0.000000 2.148606 4.308293 3.383362 3.047679 3.869425 2.756027 4.002934 5.316198 6.501241 6.547840 7.509447 4.427885 5.297956 2.939018 5.225572 2.515762 5.493585 6.215173 3.408552 4.010734 2.873511 2.353398 2.874295 3.924411 3.099001 2.683390 4.287073 5.282817 4.793062 5.047732 6.348734 7.758236 7.838441 8.610213 8.021324 5.767269 6.400793 6.208668 6.093306 1.098557 0.000000 2.142606 4.236105 3.247364 4.553306 3.646107 2.890603 4.052668 5.127436 6.288905 6.267584 7.153755 4.402122 5.234197 3.304130 5.344772 2.641972 5.973002 6.132362 4.433434 4.995607 4.366495 3.988080 4.622942 5.685645 4.694997 4.399071 5.252017 5.089345 4.338677 5.202851 6.068011 7.515373 7.436967 8.294987 7.993940 5.657579 6.062979 6.362949 5.928086 1.100684 1.771028 0.000000 2.131528 4.070600 2.763750 4.151620 2.751098 3.365993 4.312622 6.473254 7.345102 7.565521 8.540418 5.505860 6.131664 4.194158 5.799352 3.880431 6.241620 6.547126 4.908330 5.665560 4.354332 4.004224 4.145392 5.168437 4.304162 3.527181 5.604584 6.595952 5.972195 6.565405 7.635536 8.444136 8.293123 9.347557 8.755093 5.373781 6.040032 6.008143 5.390341 1.097591 1.793731 1.782331 0.000000 C13H23B2N4O(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 0 249.78729999999996 AuxInfo=1/0/N:32,36,28,40,23,19,21,10,3,9,2,8,1,15,14,13,7,12,6,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.4,15.4/rA:43nC3C3C3HHNNC3C3C3HNNB4B4HHHCHC3OCHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;;s3;s1;s2s6;;;s8s9;s10;s8;s9s12;s6s12;s7s13;s14;s15;s15;s14;s19;s4s19;s21;s22;s23;s23;s23;s19;s8;s28;s28;s28;s9;s32;s32;s32;s2;s36;s36;s36;s1;s40;s40;s40;/rC:-1.6452,1.2214,1.0904;-.3966,2.8151,.1581;-1.5405,2.6047,.9299;-2.6898,-.1153,-1.7589;-2.2076,3.3626,1.3313;-.6198,.6547,.4381;.135,1.6173,-.1246;2.0294,-1.9611,.6555;3.3039,-.3682,-.2398;3.3542,-1.6187,.3786;4.2423,-2.2032,.6025;1.247,-.9646,.2175;2.0167,-.0023,-.3251;-.3148,-.8619,.2025;1.3875,1.2652,-.9849;-.7474,-1.4873,1.1527;1.0536,1.0176,-2.1357;2.1848,2.1827,-.9216;-.9042,-1.3784,-1.2367;-.7124,-2.465,-1.3065;-2.3468,-1.1156,-1.4494;-3.2097,-1.798,-.6428;-4.5661,-1.5556,-.8868;-4.8471,-1.8365,-1.9171;-5.1481,-2.1601,-.1786;-4.8197,-.4883,-.7365;-.3471,-.9014,-2.0594;1.4793,-3.1824,1.3118;.9432,-2.9252,2.2368;.7659,-3.7,.6546;2.2948,-3.8742,1.5575;4.4164,.4816,-.7538;4.4397,1.4547,-.2417;5.3773,-.0233,-.5932;4.2997,.6801,-1.8291;.205,4.0932,-.32;1.2251,4.2202,.0712;.2704,4.115,-1.4175;-.4069,4.9416,.0114;-2.6531,.4267,1.8507;-3.0228,-.4192,1.2552;-2.2066,.0111,2.7669;-3.4954,1.0692,2.1377; 0.4320311 0.2866741 0.2040280 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= 1057 1055 1057 1057 1057 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -852.834139377734 -853.048756462819 -0.214617085085 -853.270678884166 -0.221922421347 -853.270959947667 -0.000281063501 -853.271062097694 -0.000102150027 -853.271093440689 -0.000031342995 -853.271094324028 -0.000000883339 -853.271094534081 -0.000000210053 -853.271094566322 -0.000000032241 -853.271094573735 -0.000000007413 -853.271094574624 -0.000000000889 -853.271094574679 -0.000000000054 -853.271094574704 -0.000000000025 -853.271094575 13 0.7543 8.485216892675e+02 -5.216552132133e+03 1.898300288428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570572592 LenY= 1569437302 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. 0.7543 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 C C C H H N N C C C H N N B B H H H C H C O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00148 -0.00018 0.00010 -0.00565 -0.00004 -0.00364 0.00047 0.00077 0.00017 -0.00016 0.00002 0.00251 -0.00004 0.04292 0.00008 -0.00096 0.00019 0.00005 -0.02381 0.01000 0.14232 0.02324 0.00249 0.00134 -0.00044 0.00170 0.00348 0.00001 0.00012 0.00010 -0.00000 -0.00013 0.00011 0.00000 0.00010 0.00000 -0.00000 -0.00001 -0.00000 -0.00042 0.00004 0.00002 -0.00001 1.66423 -0.20098 0.11380 -25.25225 -0.16157 -1.17559 0.15025 0.86202 0.18567 -0.18430 0.10227 0.81256 -0.01248 61.56405 0.11612 -4.29786 0.85792 0.22736 -26.77126 44.70645 159.99259 -14.08554 2.80379 6.01112 -1.96617 7.57843 15.55427 0.01048 0.52114 0.46345 -0.01894 -0.14647 0.51374 0.01670 0.44020 0.00080 -0.02043 -0.03610 -0.01142 -0.47419 0.17203 0.07902 -0.04296 0.59384 -0.07171 0.04061 -9.01063 -0.05765 -0.41948 0.05361 0.30759 0.06625 -0.06576 0.03649 0.28994 -0.00445 21.96758 0.04143 -1.53359 0.30613 0.08113 -9.55265 15.95237 57.08933 -5.02607 1.00046 2.14492 -0.70158 2.70417 5.55015 0.00374 0.18596 0.16537 -0.00676 -0.05227 0.18332 0.00596 0.15707 0.00029 -0.00729 -0.01288 -0.00408 -0.16920 0.06138 0.02820 -0.01533 0.55513 -0.06704 0.03796 -8.42324 -0.05389 -0.39213 0.05012 0.28754 0.06193 -0.06148 0.03411 0.27104 -0.00416 20.53556 0.03873 -1.43361 0.28617 0.07584 -8.92993 14.91247 53.36778 -4.69843 0.93524 2.00509 -0.65584 2.52789 5.18835 0.00350 0.17383 0.15459 -0.00632 -0.04886 0.17137 0.00557 0.14684 0.00027 -0.00681 -0.01204 -0.00381 -0.15817 0.05738 0.02636 -0.01433 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 -0.002424 -0.000668 -0.001572 -0.047882 -0.000885 0.003332 -0.000239 -0.001949 -0.001309 0.001160 0.000738 0.013119 0.001345 -0.014723 0.001496 -0.002021 0.001729 0.000681 0.011793 0.007103 -0.468364 -0.314129 0.017267 0.013925 0.007499 0.009294 0.016192 0.000518 0.000050 0.000390 0.000347 0.000754 0.000548 0.000659 0.000761 -0.000299 -0.000083 -0.000296 -0.000378 -0.002259 -0.004764 -0.001488 -0.001247 0.001698 0.001814 -0.000149 0.051430 0.001058 -0.003324 -0.000861 -0.000829 -0.001968 -0.000710 -0.000396 -0.002593 -0.002445 -0.020302 0.000009 -0.004769 -0.000251 0.000125 -0.019678 0.000933 -0.116660 -0.042014 -0.009361 -0.007476 -0.004529 -0.004428 -0.008024 -0.000399 -0.000566 0.000165 -0.000152 -0.000339 -0.000156 -0.000329 -0.000347 0.000919 0.000516 0.000973 0.000820 -0.000973 -0.003260 -0.001328 -0.000315 0.000727 -0.001146 0.001721 -0.003549 -0.000174 -0.000009 0.001100 0.002778 0.003277 -0.000450 -0.000342 -0.010526 0.001100 0.035025 -0.001505 0.006790 -0.001478 -0.000806 0.007885 -0.008036 0.585024 0.356143 -0.007907 -0.006449 -0.002970 -0.004866 -0.008168 -0.000119 0.000516 -0.000555 -0.000196 -0.000414 -0.000391 -0.000330 -0.000414 -0.000620 -0.000433 -0.000677 -0.000442 0.003232 0.008024 0.002816 0.001562 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 0.000405 0.001378 0.000420 -0.030057 -0.000146 0.002800 0.003831 -0.001421 0.000519 -0.000354 -0.000272 -0.000536 0.001122 0.006398 0.002230 0.000583 0.002527 0.001131 0.001973 -0.012562 0.125005 -0.004646 -0.004261 0.004392 0.003558 -0.005527 0.004221 -0.000947 -0.000614 -0.001613 -0.000654 0.000350 0.000435 0.000182 0.000384 0.000737 0.000631 0.000783 0.000405 0.000208 0.000142 0.000098 -0.000594 0.000491 0.000152 0.002721 0.025229 0.000008 0.006958 0.005017 0.000326 0.000664 0.000117 0.000386 0.002385 0.000828 0.021837 0.000259 0.003692 -0.000822 0.000122 0.027415 0.002839 0.225322 0.016043 -0.008581 0.002719 -0.004720 -0.004019 -0.005714 0.001447 0.001237 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1.89287 1.90039 1.90449 1.92685 1.93415 1.93603 1.95272 1.97013 1.97215 1.98267 1.99190 1.99740 2.01396 2.02038 2.02437 2.03870 2.05400 2.06475 2.07754 2.07965 2.09938 2.11118 2.11756 2.12058 2.13079 2.14919 2.16163 2.16437 2.17824 2.18657 2.20064 2.20468 2.22371 2.23926 2.24617 2.25504 2.25720 2.26786 2.27684 2.29346 2.30205 2.31393 2.32200 2.32793 2.33515 2.34753 2.35730 2.35736 2.37716 2.38384 2.39667 2.40190 2.42911 2.45038 2.46685 2.47217 2.48120 2.48707 2.48827 2.49907 2.50244 2.50725 2.51308 2.51869 2.52935 2.53091 2.54964 2.56727 2.58123 2.59048 2.59463 2.60426 2.60841 2.61672 2.62200 2.62370 2.63753 2.64060 2.64768 2.65061 2.65974 2.66600 2.67042 2.67514 2.69961 2.71097 2.72125 2.73340 2.74483 2.75233 2.75660 2.77781 2.78139 2.79078 2.79811 2.81144 2.81191 2.82221 2.83039 2.83701 2.84427 2.84714 2.85339 2.86307 2.86757 2.87813 2.87996 2.88399 2.89085 2.89259 2.90305 2.90742 2.91710 2.91993 2.92217 2.93646 2.94901 2.95078 2.95501 2.96436 2.96705 2.97005 2.98285 2.99454 3.00329 3.00838 3.01562 3.01834 3.02650 3.03297 3.03915 3.04779 3.05194 3.05498 3.06420 3.06745 3.06912 3.07583 3.08898 3.09277 3.09919 3.10658 3.10885 3.11545 3.12135 3.12558 3.13109 3.13347 3.13504 3.14677 3.15010 3.15915 3.16600 3.16768 3.17979 3.19454 3.19479 3.20743 3.21811 3.22666 3.23025 3.23732 3.24194 3.24416 3.24998 3.26004 3.26264 3.27726 3.28574 3.28663 3.29415 3.29627 3.30690 3.31368 3.31684 3.32221 3.32639 3.33457 3.33860 3.34625 3.34992 3.35975 3.36455 3.37221 3.38154 3.38902 3.39003 3.40324 3.40858 3.41076 3.41750 3.42093 3.42381 3.43473 3.44032 3.44427 3.44643 3.45268 3.46174 3.46315 3.46825 3.47697 3.48559 3.49061 3.49565 3.50479 3.51292 3.52608 3.53116 3.53413 3.54481 3.54695 3.55602 3.56167 3.56580 3.57142 3.58191 3.58707 3.59733 3.60017 3.60654 3.61585 3.61752 3.61963 3.62892 3.63673 3.63992 3.64626 3.65172 3.65415 3.65685 3.65889 3.66386 3.67107 3.67767 3.68240 3.69065 3.69421 3.70024 3.70333 3.71808 3.72691 3.73914 3.74116 3.75430 3.76548 3.77520 3.78197 3.78917 3.79538 3.79856 3.81144 3.81743 3.82704 3.83617 3.85536 3.85917 3.86760 3.86847 3.88370 3.89705 3.90009 3.90126 3.90974 3.91936 3.92963 3.93463 3.93970 3.94907 3.95372 3.96570 3.96697 3.98294 3.98515 3.99030 3.99443 3.99750 4.00372 4.00900 4.01819 4.02031 4.02210 4.02689 4.03055 4.04257 4.05012 4.05921 4.06398 4.06665 4.07314 4.07483 4.08610 4.09667 4.10035 4.10654 4.10971 4.11654 4.11965 4.12674 4.13243 4.13639 4.13942 4.14369 4.14516 4.15046 4.15799 4.16311 4.16616 4.17632 4.17720 4.18732 4.19307 4.19942 4.20448 4.20744 4.21510 4.22620 4.23182 4.23949 4.24388 4.24838 4.25270 4.26441 4.27871 4.28590 4.29496 4.29756 4.30445 4.30752 4.31556 4.32096 4.32570 4.33375 4.33954 4.34002 4.34798 4.35583 4.36425 4.36837 4.37347 4.38750 4.39675 4.40583 4.41722 4.42429 4.43587 4.44021 4.44040 4.44759 4.46739 4.47316 4.48218 4.50135 4.50220 4.52350 4.53152 4.53690 4.54374 4.55643 4.56257 4.57073 4.58003 4.59303 4.60375 4.61343 4.61979 4.62812 4.63841 4.65074 4.65395 4.65751 4.66597 4.67576 4.68443 4.68830 4.70388 4.71322 4.72337 4.73684 4.74655 4.75448 4.76908 4.77885 4.78112 4.79300 4.79756 4.80536 4.80643 4.81591 4.83256 4.83919 4.84479 4.85504 4.85876 4.87089 4.88396 4.90299 4.90871 4.91260 4.92447 4.94710 4.94877 4.96118 4.96946 4.98917 4.99241 5.00654 5.01986 5.03410 5.04335 5.05533 5.06617 5.08467 5.08989 5.10154 5.10630 5.11856 5.12255 5.12767 5.13630 5.14645 5.14996 5.15944 5.16992 5.18655 5.19431 5.20835 5.22383 5.23097 5.23568 5.24175 5.25482 5.25520 5.26705 5.27753 5.28350 5.29061 5.29552 5.29943 5.30300 5.31383 5.31432 5.32104 5.33044 5.33483 5.34310 5.34619 5.34905 5.35838 5.36656 5.37832 5.38143 5.38782 5.40041 5.40712 5.41767 5.42302 5.43712 5.45215 5.46467 5.47167 5.47514 5.48208 5.48410 5.51041 5.51383 5.51647 5.52318 5.53534 5.54284 5.54573 5.54968 5.55986 5.56931 5.57611 5.58123 5.59956 5.61913 5.62278 5.65243 5.66078 5.67498 5.68741 5.69689 5.71045 5.71534 5.71961 5.72328 5.72671 5.73187 5.74320 5.76377 5.77185 5.77897 5.78408 5.80069 5.80804 5.81573 5.81894 5.84422 5.85677 5.87643 5.89007 5.92099 5.96161 6.00958 6.04970 6.06246 6.08821 6.12989 6.18767 6.28731 6.34679 6.45528 6.47048 6.50522 6.54249 6.56646 6.62400 6.87576 6.94230 7.09419 7.36764 7.39244 7.39898 7.54382 15.96022 16.16869 23.04661 23.05758 23.12816 23.54738 23.58441 23.59202 23.61950 23.63199 23.67538 23.71530 23.72409 23.72963 23.76750 32.84452 32.99285 33.20640 33.35416 44.35808 2-A. 0.5583 1.1153 2.0507 2.4002 -104.6775 -113.4369 -125.6210 -6.6888 -1.4415 -1.7765 9.9010 1.1416 -11.0425 -6.6888 -1.4415 -1.7765 -13.0229 16.8109 15.8126 3.9987 -12.4526 3.2057 -10.0266 -3.8934 14.1296 -6.9286 -3853.3021 -2578.8825 -854.0035 28.8279 2.4344 -61.2248 -13.9720 -8.8037 -8.1610 -1145.5470 -863.3773 -608.1103 7.9438 15.2370 -9.1331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-12-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-853.2710946 S2=0.754289 S2-1=0. S2A=0.750014 RMSD=5.668e-09 Dipole=0.2456225,0.4322457,0.8028461 Quadrupole=6.5762443,1.6140703,-8.1903146,-5.4183297,-0.9588945,-1.4259038 PG=C01 [X(C13H23B2N4O1)] 0 -1.5620430627 1.3554082827 1.0576675353 0 -0.1857371102 2.8343699675 0.116098219 0 -1.3493792783 2.724081504 0.8791621068 0 -2.6811361186 0.0619545711 -1.7833038285 0 -1.9595332704 3.5369233264 1.2632863456 0 -0.5776274342 0.7019399819 0.423644259 0 0.2542897264 1.5952278244 -0.1446600401 0 1.859506649 -2.1068636687 0.7038370896 0 3.2613010401 -0.6302202373 -0.2005038915 0 3.2092624376 -1.8717628525 0.4356157265 0 4.0475635561 -2.5196353966 0.6765265171 0 1.1604423361 -1.0595139271 0.2442882367 0 2.0069965169 -0.1674277288 -0.3037640262 0 -0.3886028622 -0.8369767421 0.2120627193 0 1.4835307149 1.1350499432 -0.9873564488 0 -0.8767187563 -1.4132129721 1.1663879821 0 1.1418131535 0.8972216994 -2.1378698342 0 2.348734858 1.9891846575 -0.9286982146 0 -1.0031877778 -1.3273151163 -1.2256862904 0 -0.8952414462 -2.426343174 -1.2785960819 0 -2.4192062069 -0.9571852755 -1.4565687628 0 -3.3394040233 -1.5592413435 -0.6493355057 0 -4.6707609175 -1.2166060621 -0.9104063298 0 -4.9634225684 -1.4899687958 -1.9395089874 0 -5.3041518721 -1.7640785783 -0.199787008 0 -4.8425498365 -0.1308230645 -0.7774038189 0 -0.4035399555 -0.9067483414 -2.0492829809 0 1.2109302824 -3.2724379231 1.3713306043 0 0.6879613214 -2.9613244994 2.2872406951 0 0.4656110047 -3.7430583254 0.714256802 0 1.968293344 -4.0214718815 1.634816074 0 4.4406682164 0.1237358471 -0.7148722428 0 4.5343791229 1.0994794619 -0.2161163249 0 5.3581837843 -0.451373921 -0.5376865121 0 4.3493241373 0.3149670745 -1.79396979 0 0.5170027126 4.0551909732 -0.3734907881 0 1.5402986248 4.1088313447 0.0261596976 0 0.5937632185 4.0559216521 -1.4705255076 0 -0.0304433334 4.9529944172 -0.0600654904 0 -2.6351165531 0.6519409646 1.8187134575 0 -3.063711319 -0.1714746804 1.2312436493 0 -2.230282002 0.2164797044 2.7449902659 0 -3.4278350536 1.3616093094 2.088295723