Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 90 91 444 (5D, 7F) def2SVP 120 120 C1[X(C18H16BN4O3)] C1[X(C18H16BN4O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 331.0286 0 2 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.8314,.5291,.1898;-3.8777,.8494,.7328;-.0345,-.2871,-.5789;-2.5408,-.9059,-.1125;-1.8726,1.5589,-.3031;-.5909,1.2103,-.7843;-1.2681,-1.3324,-.5597;-2.29,2.8914,-.3138;-1.4397,3.8557,-.835;-.2081,3.4241,-1.3338;.2066,2.1654,-1.3105;-3.2777,3.1345,.0858;-1.7165,4.9121,-.8677;.4819,4.1537,-1.7798;-2.0532,-3.5059,-.6878;-3.3316,-3.167,-.2378;-3.5719,-1.8318,.0576;-1.061,-2.6381,-.836;-4.5392,-1.4765,.4214;-1.824,-4.551,-.9376;-4.1053,-3.9303,-.1262;1.1133,-.7395,-1.7198;.698,-.4274,-2.6931;1.1916,-1.8356,-1.6734;2.3912,-.0892,-1.4652;2.4916,.9798,-1.6647;3.4612,-.7351,-.7557;4.4216,.1646,-.3502;3.5712,-1.9183,-.4867;5.4836,-.3826,.3875;6.0307,-1.1452,-.1904;6.157,.4494,.6343;5.1277,-.8604,1.3148;.5829,-.3454,.9656;.2098,.2149,3.1719;1.3109,.8739,2.7749;-.2604,.2,4.1536;1.9654,1.5164,3.3629;1.4208,.7934,1.3814;2.349,.8183,.9769;-.4412,-.3083,2.0297;-.8996,-1.2034,2.1597; /usr/local/CompChem/Gaussian/g16/g16 Output=18_p_COOMe_neutro.log chk=18_p_COOMe_neutro.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 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 (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 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2216 1.4951 1.4909 1.6106 1.617 1.6804 1.6644 1.4148 1.3962 1.4127 1.3963 1.351 1.3507 1.3873 1.0928 1.3971 1.0925 1.3255 1.0988 1.3971 1.3264 1.0987 1.3884 1.0926 1.0929 1.1033 1.0998 1.4563 1.0921 1.4371 1.3771 1.2184 1.4041 1.1022 1.0984 1.1022 1.4737 1.4773 1.3433 1.0886 1.415 1.0894 1.4002 1.0128 1.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.5299 121.1132 118.1099 109.8138 113.558 106.2041 110.802 104.4383 111.5449 121.8744 117.931 120.1945 121.7087 117.9961 120.2707 119.9601 120.2003 119.5895 119.6828 120.3646 119.6053 118.8805 118.6646 122.4544 117.3647 121.8773 120.7555 124.2576 119.5613 116.181 119.5713 124.1825 119.6584 116.1583 117.3953 120.7596 121.8451 118.9506 118.5917 122.4576 119.6614 105.4063 106.7558 111.131 110.244 110.9892 112.031 119.0685 122.6115 117.4919 111.7779 127.7824 120.431 115.315 111.6909 106.6544 111.519 109.7267 107.5377 109.7126 116.4672 114.2279 99.8783 128.8474 108.6622 121.6143 128.4884 109.2843 121.5919 106.2946 115.304 117.9051 105.7701 112.5543 115.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 -170.6751 9.4032 14.9711 -164.9506 172.1999 -9.5953 -13.4808 164.724 29.9941 -155.773 154.6678 -31.0993 -82.3826 91.8503 -28.4632 158.3289 -154.7145 32.0776 85.0561 -88.1518 -46.1895 -163.4345 74.1305 77.9502 -39.2948 -161.7298 -166.1529 76.6021 -45.8329 -44.7609 70.9731 -160.8214 -45.0875 79.448 -164.818 7.5903 -179.1498 -172.4897 0.7702 178.9711 -1.1646 -0.952 178.9123 -10.5071 175.2246 171.3282 -2.94 -176.6008 3.1539 1.6309 -178.6144 -172.3369 1.9174 173.3492 0.136 0.5755 179.9974 -179.1694 0.2525 -1.6685 178.3526 178.9027 -1.0761 0.3912 -179.6293 0.6759 -179.3402 -179.6661 0.3178 -0.8811 179.45 0.2615 -179.5973 -179.7222 0.419 -72.0004 97.3119 44.9572 -145.7306 168.6711 -22.0166 -164.9221 13.9894 4.549 -176.5395 178.1298 -0.8725 60.1352 -179.987 -60.2247 153.2667 -74.0811 29.7618 162.4139 -154.9913 77.9947 -29.9302 -156.9442 1.0455 -169.7988 170.2915 -0.5529 20.1897 145.3913 -169.6358 -44.4342 -19.4023 -150.6036 169.0054 37.8041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 470 A 444 A 762 470 2292.7246468372 42 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 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00584 0.00800 0.00850 0.00922 0.01157 0.01271 0.01309 0.01409 0.01458 0.01494 0.01642 0.01708 0.01741 0.01920 0.01999 0.02145 0.02167 0.02184 0.02192 0.02196 0.02205 0.02291 0.02310 0.02360 0.02391 0.02438 0.02506 0.03069 0.03352 0.04289 0.04493 0.04776 0.05035 0.05708 0.06397 0.07883 0.08124 0.09126 0.10226 0.10621 0.12891 0.13981 0.15300 0.15804 0.15889 0.15928 0.15992 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16020 0.16038 0.16213 0.17955 0.18445 0.21063 0.21900 0.22091 0.22098 0.22184 0.22927 0.23318 0.23363 0.23798 0.24231 0.24485 0.24813 0.24851 0.24977 0.24993 0.25129 0.26654 0.28347 0.29987 0.32058 0.32656 0.33291 0.33413 0.33443 0.33695 0.33815 0.33824 0.33857 0.34435 0.34484 0.34501 0.34517 0.34538 0.34610 0.34881 0.34983 0.36792 0.37416 0.39430 0.39839 0.40450 0.41040 0.41695 0.44332 0.44474 0.44854 0.44968 0.45127 0.45318 0.45930 0.46857 0.47021 0.48062 0.49528 0.52983 0.54169 0.58370 0.59107 0.59653 0.94708 0.95937 -4.59363827e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 D109 D110 2.29770 2.82905 2.83085 3.03920 3.03759 3.21078 3.02771 2.65826 2.64175 2.65899 2.64112 2.55499 2.55373 2.62302 2.06425 2.63583 2.06183 2.51474 2.07071 2.63702 2.51369 2.07085 2.62228 2.06185 2.06420 2.08119 2.08140 2.76337 2.06344 2.73406 2.55603 2.30138 2.66637 2.07985 2.07207 2.08113 2.52661 2.52311 2.57528 2.05006 2.59753 2.05025 2.60122 1.94705 1.94295 2.10543 2.10399 2.07233 1.94615 1.89849 1.94314 1.85289 1.94321 1.87576 2.12787 2.06590 2.08921 2.12863 2.06443 2.08982 2.09972 2.08227 2.09926 2.10164 2.07732 2.10171 2.07622 2.07423 2.13271 2.05778 2.12311 2.10219 2.15674 2.09546 2.03099 2.08557 2.15749 2.09447 2.03122 2.05819 2.10190 2.12304 2.07539 2.07490 2.13288 2.08372 1.85889 1.85227 1.96693 1.90908 1.94172 1.93119 2.11789 2.11195 2.04644 1.96350 2.19047 2.12915 2.02137 1.94259 1.85871 1.94075 1.91946 1.88254 1.92017 2.20746 2.21698 1.85564 2.28050 1.85758 2.14510 2.28143 1.85578 2.14597 1.92701 2.04969 2.30631 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-0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00004 0.00007 0.00016 -0.00002 0.00007 0.00002 0.00012 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00003 -0.00003 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00002 0.00003 0.00001 0.00008 0.00002 0.00008 0.00002 0.00013 0.00008 0.00008 0.00006 0.00002 0.00000 -0.00003 -0.00001 0.00038 0.00036 0.00038 -0.00001 0.00001 -0.00008 -0.00007 -0.00014 0.00002 -0.00006 0.00010 0.00011 -0.00007 -0.00004 -0.00022 0.00018 -0.00001 0.00005 -0.00015 0.00020 0.00018 0.00003 0.00001 2.29770 2.82905 2.83085 3.03919 3.03759 3.21083 3.02773 2.65826 2.64176 2.65899 2.64113 2.55500 2.55374 2.62301 2.06425 2.63583 2.06183 2.51473 2.07071 2.63701 2.51369 2.07085 2.62227 2.06185 2.06420 2.08119 2.08140 2.76336 2.06344 2.73406 2.55603 2.30138 2.66637 2.07986 2.07207 2.08112 2.52661 2.52310 2.57528 2.05006 2.59753 2.05026 2.60121 1.94707 1.94294 2.10543 2.10398 2.07234 1.94618 1.89848 1.94320 1.85289 1.94323 1.87567 2.12787 2.06590 2.08921 2.12864 2.06441 2.08982 2.09971 2.08229 2.09925 2.10165 2.07731 2.10171 2.07622 2.07422 2.13271 2.05778 2.12311 2.10220 2.15673 2.09546 2.03099 2.08558 2.15749 2.09447 2.03122 2.05819 2.10190 2.12304 2.07539 2.07490 2.13288 2.08372 1.85888 1.85222 1.96692 1.90910 1.94175 1.93121 2.11789 2.11195 2.04645 1.96350 2.19047 2.12915 2.02138 1.94259 1.85871 1.94076 1.91944 1.88254 1.92019 2.20743 2.21699 1.85566 2.28051 1.85758 2.14508 2.28143 1.85579 2.14596 1.92700 2.04967 2.30634 1.92862 2.05421 2.30034 3.03155 -0.13190 -0.16732 2.95241 -3.03352 0.13498 0.16530 -2.94938 -0.40414 2.80400 1.63340 -1.44164 -2.58612 0.62203 0.40261 -2.81487 -1.66245 1.40325 2.58457 -0.63291 -1.02622 -3.05930 1.10761 1.07013 -0.96295 -3.07923 -3.13203 1.11807 -0.99821 -0.51230 2.72578 -2.69592 0.54215 1.56505 -1.48006 -0.13652 3.08203 3.02722 -0.03741 -3.10072 0.03485 0.01951 -3.12811 0.14016 -3.06864 -3.02872 0.04567 3.09413 -0.04017 -0.02117 3.12772 3.04306 -0.03200 -3.04239 0.02331 -0.01486 -3.14108 3.11918 -0.00704 0.02982 -3.11075 -3.12696 0.01565 -0.00603 3.13458 -0.02588 3.12725 3.11568 -0.01438 0.00866 -3.13290 0.01064 -3.12471 3.14054 0.00519 -1.49509 1.51699 0.59137 -2.67974 2.71741 -0.55370 -3.05832 0.07150 -0.04112 3.08869 -3.14096 0.01194 1.04884 3.14080 -1.05055 -3.04828 0.11112 0.01309 -3.11070 3.04500 -0.10169 -0.01578 3.12070 -0.00530 3.13326 3.14051 -0.00411 0.01252 -3.12301 -3.12526 0.02239 -0.00553 3.11475 3.13333 -0.02958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001099 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.970572e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2159 1.4971 1.498 1.6083 1.6074 1.6991 1.6022 1.4067 1.398 1.4071 1.3976 1.352 1.3514 1.388 1.0924 1.3948 1.0911 1.3307 1.0958 1.3954 1.3302 1.0958 1.3876 1.0911 1.0923 1.1013 1.1014 1.4623 1.0919 1.4468 1.3526 1.2178 1.411 1.1006 1.0965 1.1013 1.337 1.3352 1.3628 1.0848 1.3746 1.0849 1.3765 1.0303 1.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.6321 120.5498 118.7357 111.5064 108.7756 111.3339 106.1628 111.3379 107.4733 121.9182 118.3674 119.7027 121.9614 118.2831 119.7377 120.3052 119.3051 120.279 120.4152 119.0214 120.4192 118.9586 118.8446 122.1955 117.902 121.6453 120.4468 123.5718 120.0611 116.3671 119.4943 123.6149 120.0045 116.3805 117.9254 120.4302 121.641 118.9109 118.8828 122.2053 119.3884 106.5065 106.1272 112.6969 109.3823 111.2523 110.6493 121.3463 121.0057 117.2525 112.5001 125.5048 121.9916 115.8162 111.3023 106.4964 111.1966 109.9768 107.8616 110.0179 126.4781 127.0234 106.3205 130.6629 106.4317 122.9049 130.7165 106.3283 122.955 110.4096 117.4385 132.1417 110.5024 117.697 131.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 173.6883 -7.5636 -9.5935 169.1546 -173.8021 7.741 9.4769 -168.98 -23.1605 160.6537 93.5813 -82.6045 -148.1738 35.6404 23.0715 -161.2743 -95.248 80.4062 148.0826 -36.2632 -58.7947 -175.282 63.4633 61.3159 -55.1714 -176.4261 -179.4486 64.0641 -57.1906 -29.3564 156.1665 -154.4639 31.059 89.6693 -84.8078 -7.8202 176.5867 173.4481 -2.1451 -177.6572 1.9966 1.1194 -179.2268 8.031 -175.8207 -173.534 2.6144 177.2801 -2.3017 -1.2122 179.206 174.3548 -1.832 -174.3173 1.3367 -0.8509 -179.9694 178.7162 -0.4023 1.7072 -178.2345 -179.1633 0.8949 -0.3452 179.5986 -1.4809 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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 1 Grimme-D2 -0.0364330150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 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4.577256 3.785848 3.050823 5.620253 5.397551 4.171799 6.610433 7.124717 6.512881 5.437538 7.167320 7.361943 8.165229 2.234265 2.497302 3.087739 1.091925 0.000000 6.157439 7.255050 3.461723 5.880711 5.434262 4.208912 4.786703 6.324006 6.206162 5.154897 4.081687 7.299612 7.112316 5.415316 6.373252 7.266536 7.047376 5.132831 7.924416 6.849387 8.280689 2.532051 3.415513 2.676785 1.446804 2.175400 0.000000 7.101053 8.158001 4.546398 7.016089 6.180727 4.956652 5.993752 6.848218 6.474163 5.328788 4.486156 7.850128 7.245376 5.330477 7.695017 8.555689 8.248426 6.433445 9.076904 8.187134 9.585624 3.693245 4.437454 3.986186 2.328203 2.480573 1.352593 0.000000 6.562964 7.706621 3.674193 6.015108 6.017233 4.765071 4.761188 7.058722 7.052349 5.993953 4.798174 8.025218 8.016220 6.297888 5.975359 7.039990 7.053159 4.781223 8.021574 6.274145 8.002154 2.920226 3.921973 2.621746 2.371280 3.300217 1.217836 2.249006 0.000000 8.353317 9.451618 5.617186 8.149259 7.445566 6.151337 7.010362 8.135923 7.699326 6.467358 5.618813 9.164992 8.446522 6.341872 8.514079 9.508381 9.339719 7.261495 10.230504 8.867994 10.513497 4.867790 5.703383 4.952379 3.626243 3.890081 2.341500 1.410983 2.623050 0.000000 8.812036 9.903784 6.049681 8.476099 8.047411 6.784746 7.302263 8.837858 8.522429 7.346592 6.421375 9.835901 9.312591 7.312352 8.582703 9.625967 9.574251 7.403506 10.491689 8.838896 10.579889 5.110009 5.920860 4.981991 3.994198 4.402424 2.654715 2.080995 2.625635 1.100608 0.000000 9.045383 10.104910 6.440086 8.977450 8.028596 6.770991 7.904166 8.567627 7.983339 6.743180 6.075305 9.592552 8.620130 6.459875 9.520067 10.466988 10.215305 8.250804 11.063941 9.916061 11.489094 5.698305 6.449924 5.898312 4.345236 4.363867 3.238922 2.017871 3.694787 1.096493 1.799506 0.000000 8.392783 9.543337 5.522256 8.107939 7.478487 6.111826 6.889584 8.213394 7.764059 6.461663 5.548530 9.276018 8.539401 6.312231 8.317730 9.387104 9.288116 7.051316 10.223477 8.615458 10.390543 5.073428 6.028583 5.112800 3.993793 4.385595 2.654454 2.080237 2.618001 1.101285 1.779805 1.800513 0.000000 4.442478 5.657463 1.602195 3.898335 3.898798 2.651121 2.650482 5.038861 5.207792 4.293036 2.982714 5.992323 6.254199 4.858037 4.288817 5.204372 5.037719 2.979844 5.991911 4.854273 6.250273 2.662449 3.590718 2.867284 3.074569 3.801933 3.216975 4.227519 3.093331 4.974077 5.448991 5.849939 4.590913 0.000000 6.532213 7.732349 3.782638 5.771476 6.063932 4.822577 4.437715 7.148466 7.177561 6.111892 4.886897 8.109846 8.160846 6.424309 5.254851 6.452509 6.666882 4.143837 7.696930 5.392161 7.358386 4.515605 5.556778 4.314987 4.663406 5.493647 4.102848 4.916545 3.419944 5.050750 5.390339 5.967109 4.281875 2.226581 0.000000 6.524793 7.723968 3.782092 6.061426 5.760138 4.426477 4.824281 6.652235 6.436066 5.237045 4.127248 7.682400 7.341330 5.371058 6.118210 7.179563 7.147549 4.894725 8.107341 6.435375 8.162884 4.536426 5.570256 4.631781 4.352529 4.973954 3.783282 4.304090 3.444586 4.464074 5.056589 5.226477 3.652163 2.228456 1.362778 0.000000 7.438506 8.622682 4.750612 6.553487 7.073676 5.870415 5.211398 8.187833 8.246273 7.186866 5.969741 9.126732 9.226967 7.476021 5.631689 6.912778 7.308917 4.678946 8.362523 5.560280 7.724718 5.400172 6.440273 5.039351 5.575553 6.458165 4.880167 5.664856 4.014172 5.590170 5.792541 6.516045 4.747228 3.253261 1.084845 2.227270 0.000000 7.424026 8.606036 4.749553 7.065799 6.534627 5.194941 5.869186 7.284527 6.885593 5.604096 4.655770 8.337598 7.695783 5.528366 7.191408 8.244289 8.181279 5.976459 9.117348 7.486908 9.224896 5.436787 6.464890 5.584600 5.039308 5.535468 4.325083 4.540203 4.060180 4.462278 5.147150 5.060169 3.519414 3.255731 2.227832 1.084948 2.777406 0.000000 5.309212 6.500132 2.627123 5.026798 4.442602 3.079918 3.898007 5.320931 5.136905 3.974949 2.790203 6.362936 6.082903 4.250769 5.597838 6.490139 6.239567 4.303773 7.135353 6.128810 7.537095 3.494898 4.443852 3.851211 3.360380 3.875588 3.205822 3.832832 3.236142 4.420674 5.100062 5.159576 3.888095 1.337025 2.192418 1.376504 3.260588 2.167181 0.000000 5.156998 6.292484 2.792099 5.170467 4.053784 2.701549 4.233712 4.716120 4.328538 3.070323 2.008896 5.794327 5.213652 3.245277 6.194210 6.932098 6.482327 4.901761 7.279365 6.843468 8.005865 3.600298 4.414259 4.210907 3.250659 3.472167 3.311760 3.694261 3.691751 4.442039 5.266584 5.014159 4.043795 2.029481 3.209172 2.204441 4.263010 2.662156 1.030334 0.000000 5.325023 6.517105 2.631713 4.460831 5.038712 3.905073 3.096766 6.250842 6.499292 5.602875 4.306220 7.148028 7.546478 6.129804 3.992135 5.155499 5.340869 2.807786 6.383405 4.267057 6.100984 3.457621 4.422152 3.228370 3.966360 4.858171 3.777846 4.857634 3.200453 5.324016 5.615391 6.299007 4.794655 1.335170 1.374553 2.192331 2.164818 3.260536 2.138600 3.098927 0.000000 5.195254 6.333359 2.804330 4.095489 5.201841 4.255216 2.738377 6.513480 6.958477 6.212716 4.915614 7.313796 8.032779 6.855909 3.106932 4.369833 4.760821 2.046465 5.840047 3.274083 5.253043 3.532115 4.374483 3.079268 4.340148 5.297839 4.287263 5.497140 3.625362 6.007012 6.160011 7.030616 5.565074 2.028775 2.197838 3.206115 2.653190 4.259493 3.098660 3.994761 1.028167 0.000000 C18H16BN4O3(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 0 331.0286 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.0702,.8299,-.3635;-4.1625,1.2604,-.6796;-.2498,-.1993,-.0404;-2.8137,-.6445,-.3237;-1.9791,1.7625,.0651;-.6694,1.3124,.3139;-1.53,-1.17,-.0896;-2.2953,3.1114,.2496;-1.309,3.9772,.7014;-.0467,3.4468,.9674;.2684,2.1675,.7801;-3.3132,3.4475,.0396;-1.5078,5.038,.861;.75,4.0927,1.3531;-2.3836,-3.3214,-.1453;-3.6793,-2.8801,-.4166;-3.8957,-1.5119,-.5003;-1.3446,-2.5051,.0083;-4.8843,-1.0897,-.6939;-2.179,-4.3935,-.0477;-4.4915,-3.597,-.5461;.4259,-.2282,-1.5991;-.3453,.1617,-2.2818;.6167,-1.2881,-1.8302;1.6601,.5504,-1.6935;1.6405,1.6243,-1.89;2.941,-.0413,-1.3736;3.9518,.8562,-1.4195;3.1271,-1.2082,-1.0786;5.2351,.3524,-1.1193;5.5266,-.4434,-1.8216;5.9287,1.1976,-1.2021;5.2705,-.0659,-.1012;.8603,-.7494,.9755;2.2174,-2.1182,2.09;2.6412,-.8421,2.3118;2.6117,-3.0654,2.4426;3.4723,-.4642,2.8979;1.7821,-.0225,1.6154;1.7255,1.0023,1.5249;1.116,-2.0256,1.2729;.491,-2.7421,.8813; 0.3013849 0.1816870 0.1398333 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= 467 467 467 467 467 MxSgAt= 42 MxSgA2= 42. 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= 469 468 468 468 469 MxSgAt= 42 MxSgA2= 42. 1 0.7572 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 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00037 0.00066 0.04641 0.00389 0.00164 -0.00634 0.00393 -0.00037 0.00050 -0.00076 -0.00068 0.00003 -0.00004 0.00008 -0.00042 0.00014 0.00059 -0.00111 0.00009 0.00001 -0.00002 -0.02315 0.01237 0.00323 0.13042 -0.01017 -0.04607 0.00940 0.06312 -0.00228 0.00132 0.00001 0.00140 -0.00683 -0.00035 0.00225 -0.00002 -0.00004 0.01689 -0.00032 0.00381 0.00004 -0.41666 -0.39894 66.57518 4.37276 1.83812 -7.12656 4.41961 -0.41349 0.55966 -0.85243 -0.21877 0.14441 -0.17948 0.36163 -0.47360 0.15818 0.66424 -0.35955 0.39731 0.05410 -0.07565 -26.02834 55.28705 14.44047 146.61798 -45.46492 -51.78808 -5.70005 -38.26046 -2.56259 5.92049 0.05181 6.25786 -7.67445 -0.39280 2.53163 -0.07245 -0.18301 5.45741 -1.41383 1.22980 0.16876 -0.14867 -0.14235 23.75568 1.56031 0.65589 -2.54293 1.57703 -0.14754 0.19970 -0.30417 -0.07806 0.05153 -0.06404 0.12904 -0.16899 0.05644 0.23702 -0.12830 0.14177 0.01930 -0.02699 -9.28756 19.72779 5.15272 52.31694 -16.22301 -18.47927 -2.03392 -13.65229 -0.91440 2.11258 0.01849 2.23296 -2.73844 -0.14016 0.90335 -0.02585 -0.06530 1.94734 -0.50449 0.43882 0.06022 -0.13898 -0.13307 22.20709 1.45860 0.61313 -2.37716 1.47422 -0.13792 0.18668 -0.28434 -0.07297 0.04817 -0.05987 0.12063 -0.15798 0.05276 0.22157 -0.11993 0.13253 0.01804 -0.02523 -8.68212 18.44177 4.81682 48.90649 -15.16546 -17.27464 -1.90133 -12.76232 -0.85479 1.97486 0.01728 2.08740 -2.55992 -0.13103 0.84446 -0.02417 -0.06104 1.82040 -0.47160 0.41022 0.05629 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 0.001922 -0.001377 0.022398 0.005801 0.003468 0.005534 0.009785 0.000942 -0.001115 0.000025 0.007718 0.000393 -0.000123 -0.000633 0.000893 0.000060 0.001414 0.003152 0.000776 0.000307 0.000420 -0.001695 0.005102 -0.001712 -0.217845 -0.044841 -0.002427 0.010131 -0.135372 0.004052 0.004333 0.002378 0.000600 0.002703 0.000438 -0.002823 -0.000253 -0.001021 -0.005258 -0.006016 -0.000620 0.000123 -0.000663 -0.004097 -0.029810 -0.003008 -0.002167 -0.000803 -0.001810 0.000724 -0.000628 0.002272 -0.001502 0.000066 0.000606 0.001760 0.000556 -0.000653 -0.000029 0.000699 -0.000348 0.000383 -0.000071 -0.027897 -0.005965 0.008208 -0.314362 0.052935 0.004393 -0.081006 -0.328230 -0.002923 -0.001895 -0.001554 -0.002061 -0.006529 -0.002270 -0.001949 -0.000709 -0.000697 -0.003210 -0.005325 0.001134 -0.000959 -0.001259 0.005474 0.007413 -0.002794 -0.001301 -0.004731 -0.007975 -0.001666 0.001742 -0.002298 -0.006216 -0.000459 -0.000484 -0.001127 -0.001449 0.000593 -0.001384 -0.003851 -0.000428 -0.000690 -0.000349 0.029592 0.000863 -0.006496 0.532207 -0.008095 -0.001966 0.070875 0.463602 -0.001129 -0.002438 -0.000824 0.001460 0.003825 0.001832 0.004772 0.000961 0.001718 0.008467 0.011341 -0.000513 0.000835 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 -0.000905 -0.000915 -0.016450 -0.001158 -0.001737 -0.002895 0.007524 -0.001141 -0.000967 -0.001964 -0.001596 -0.000606 -0.000737 -0.001198 0.001260 0.000805 0.001107 0.000304 0.000236 0.000987 0.000534 -0.009458 -0.001469 0.007213 -0.126141 0.002139 -0.016330 -0.024476 -0.064637 0.000163 -0.000613 0.001136 0.000158 -0.001647 0.000708 -0.000917 -0.000029 0.000017 0.002298 -0.001381 -0.003305 0.000539 -0.001134 0.003508 -0.048176 0.000081 0.001859 -0.001154 0.002151 -0.000875 0.000652 -0.001068 0.004492 -0.000217 0.000006 0.000133 -0.000627 -0.000199 -0.000952 0.002841 -0.000308 -0.000084 -0.000123 -0.038061 0.011623 0.001301 -0.415550 -0.018219 0.006895 -0.106739 -0.414577 0.002487 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-1163.89769572839 -0.000000000889 -1163.89769572842 -0.000000000029 -1163.89769572844 -0.000000000012 -1163.89769573 7 0.7569 1.152307566810e+03 -7.303274941104e+03 2.689618473332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 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. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.9236,.553,-1.2573;-3.9091,.7981,-1.926;-.2742,-.1824,-.0091;-2.7413,-.7956,-.6333;-1.9065,1.6177,-.9814;-.6954,1.3378,-.3221;-1.5556,-1.1518,.0346;-2.1984,2.9285,-1.3685;-1.2913,3.9355,-1.0687;-.1333,3.5855,-.3744;.1608,2.3383,-.0155;-3.1369,3.1272,-1.891;-1.4751,4.9737,-1.3496;.5929,4.3567,-.0941;-2.4669,-3.2067,.5888;-3.6601,-2.9428,-.0849;-3.7985,-1.7076,-.702;-1.4491,-2.3522,.6463;-4.7081,-1.4218,-1.2349;-2.3308,-4.1617,1.1087;-4.457,-3.6876,-.1098;.7055,-.7503,-1.2758;.1076,-.6642,-2.1966;.8962,-1.8138,-1.0619;1.9636,-.0137,-1.3899;2.0288,.914,-1.9622;3.1261,-.4005,-.6204;4.1607,.4561,-.7796;3.1998,-1.3727,.1094;5.3333,.144,-.0595;5.7299,-.841,-.3488;6.0631,.9267,-.2985;5.1416,.1258,1.0248;.5801,-.284,1.3425;1.6222,-1.1028,3.1317;2.0433,.1816,2.9576;1.8967,-1.8417,3.8771;2.7511,.7773,3.5243;1.3798,.6595,1.8502;1.385,1.5785,1.3845;.7168,-1.3546,2.1286;.1569,-2.1871,1.9039; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] 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 0 331.0286 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.9236,.553,-1.2573;-3.9091,.7981,-1.926;-.2742,-.1824,-.0091;-2.7413,-.7956,-.6333;-1.9065,1.6177,-.9814;-.6954,1.3378,-.3221;-1.5556,-1.1518,.0346;-2.1984,2.9285,-1.3685;-1.2913,3.9355,-1.0687;-.1333,3.5855,-.3744;.1608,2.3383,-.0155;-3.1369,3.1272,-1.891;-1.4751,4.9737,-1.3496;.5929,4.3567,-.0941;-2.4668,-3.2067,.5888;-3.6601,-2.9428,-.0849;-3.7985,-1.7076,-.702;-1.4491,-2.3522,.6463;-4.7081,-1.4218,-1.2349;-2.3308,-4.1617,1.1087;-4.457,-3.6876,-.1098;.7055,-.7503,-1.2758;.1076,-.6642,-2.1966;.8962,-1.8138,-1.0619;1.9636,-.0137,-1.3899;2.0288,.914,-1.9622;3.1261,-.4005,-.6204;4.1607,.4561,-.7796;3.1998,-1.3727,.1094;5.3333,.144,-.0595;5.7299,-.841,-.3488;6.0631,.9267,-.2985;5.1416,.1258,1.0249;.5801,-.284,1.3425;1.6222,-1.1028,3.1317;2.0433,.1816,2.9576;1.8967,-1.8417,3.8771;2.7511,.7773,3.5243;1.3798,.6595,1.8502;1.385,1.5785,1.3845;.7168,-1.3546,2.1286;.1569,-2.1871,1.9039; 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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_p_COOMe_neutro.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 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2159 1.4971 1.498 1.6083 1.6074 1.6991 1.6022 1.4067 1.398 1.4071 1.3976 1.352 1.3514 1.388 1.0924 1.3948 1.0911 1.3307 1.0958 1.3954 1.3302 1.0958 1.3876 1.0911 1.0923 1.1013 1.1014 1.4623 1.0919 1.4468 1.3526 1.2178 1.411 1.1006 1.0965 1.1013 1.337 1.3352 1.3628 1.0848 1.3746 1.0849 1.3765 1.0303 1.0282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.6321 120.5498 118.7357 111.5064 108.7756 111.3339 106.1628 111.3379 107.4733 121.9182 118.3674 119.7027 121.9614 118.2831 119.7377 120.3052 119.3051 120.279 120.4152 119.0214 120.4192 118.9586 118.8446 122.1955 117.902 121.6453 120.4468 123.5718 120.0611 116.3671 119.4943 123.6149 120.0045 116.3805 117.9254 120.4302 121.641 118.9109 118.8828 122.2053 119.3884 106.5065 106.1272 112.6969 109.3823 111.2523 110.6493 121.3463 121.0057 117.2525 112.5001 125.5048 121.9916 115.8162 111.3023 106.4964 111.1966 109.9768 107.8616 110.0179 126.4781 127.0234 106.3205 130.6629 106.4317 122.9049 130.7165 106.3283 122.955 110.4096 117.4385 132.1417 110.5024 117.697 131.7998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 173.6883 -7.5636 -9.5935 169.1546 -173.8021 7.741 9.4769 -168.98 -23.1605 160.6537 93.5813 -82.6045 -148.1738 35.6404 23.0715 -161.2743 -95.248 80.4062 148.0826 -36.2632 -58.7947 -175.282 63.4633 61.3159 -55.1714 -176.4261 -179.4486 64.0641 -57.1906 -29.3564 156.1665 -154.4639 31.059 89.6693 -84.8078 -7.8202 176.5867 173.4481 -2.1451 -177.6572 1.9966 1.1194 -179.2268 8.031 -175.8207 -173.534 2.6144 177.2801 -2.3017 -1.2122 179.206 174.3548 -1.832 -174.3173 1.3367 -0.8509 -179.9694 178.7162 -0.4023 1.7072 -178.2345 -179.1633 0.8949 -0.3452 179.5986 -1.4809 179.1801 178.5155 -0.8236 0.4945 -179.502 0.6078 -179.0339 179.9384 0.2967 -85.667 86.9155 33.8785 -153.5391 155.6883 -31.7292 -175.2331 4.0934 -2.3574 176.9691 -179.9619 0.6845 60.0721 179.9339 -60.214 -174.653 6.3661 0.7547 -178.2262 174.4741 -5.8277 -0.9007 178.7975 -0.3103 179.5269 179.94 -0.2228 0.7067 -178.9349 -179.0672 1.2912 -0.3281 178.452 179.5248 -1.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00315 0.00368 0.00557 0.00588 0.00747 0.00807 0.00827 0.01108 0.01165 0.01266 0.01284 0.01611 0.01647 0.01785 0.01805 0.01837 0.02010 0.02045 0.02099 0.02254 0.02303 0.02633 0.02777 0.02825 0.02976 0.02982 0.03504 0.03726 0.03825 0.03981 0.03987 0.04021 0.04661 0.05342 0.05668 0.05778 0.06051 0.06499 0.07496 0.08253 0.08482 0.09474 0.09714 0.09928 0.10462 0.10635 0.10723 0.11033 0.11419 0.11645 0.11714 0.11856 0.13165 0.13208 0.13295 0.14049 0.14933 0.15256 0.17507 0.18903 0.18956 0.19029 0.19203 0.19847 0.20376 0.20611 0.20846 0.20969 0.22288 0.22555 0.22617 0.22792 0.24484 0.25024 0.26166 0.26243 0.26453 0.27738 0.28330 0.29317 0.33398 0.33654 0.33879 0.34053 0.34073 0.34307 0.35381 0.35398 0.35539 0.36217 0.36349 0.36727 0.36738 0.36767 0.36843 0.37160 0.38452 0.38592 0.38691 0.40264 0.40286 0.40844 0.41186 0.43188 0.44722 0.45072 0.46246 0.46476 0.47513 0.48692 0.48899 0.48980 0.50405 0.51981 0.52216 0.56762 0.56852 0.61138 0.85672 0.87444 Angle between quadratic step and forces= 69.31 degrees. 1 2 0.00035256 0.00000017 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 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1.56505 -1.48008 -0.13649 3.08203 3.02723 -0.03743 -3.10072 0.03483 0.01952 -3.12811 0.14016 -3.06864 -3.02874 0.04566 3.09413 -0.04017 -0.02116 3.12773 3.04306 -0.03200 -3.04241 0.02332 -0.01486 -3.14106 3.11917 -0.00703 0.02981 -3.11076 -3.12698 0.01564 -0.00601 3.13459 -0.02587 3.12727 3.11569 -0.01436 0.00865 -3.13292 0.01063 -3.12471 3.14053 0.00519 -1.49506 1.51697 0.59145 -2.67971 2.71743 -0.55373 -3.05825 0.07156 -0.04110 3.08871 -3.14105 0.01185 1.04960 3.14153 -1.04979 -3.04826 0.11110 0.01312 -3.11070 3.04507 -0.10167 -0.01574 3.12070 -0.00535 3.13332 3.14051 -0.00400 0.01242 -3.12306 -3.12532 0.02239 -0.00562 3.11470 3.13334 -0.02953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002831 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.819359e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 470 A 444 A 444 762 470 91 90 2297.4875132651 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 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6.820446 6.472274 7.507343 1.462314 2.125742 2.118366 0.000000 5.015278 5.939115 3.212487 5.238482 4.116263 3.207864 4.593757 4.720182 4.577256 3.785848 3.050823 5.620253 5.397551 4.171799 6.610433 7.124717 6.512881 5.437538 7.167320 7.361943 8.165229 2.234265 2.497302 3.087739 1.091925 0.000000 6.157439 7.255050 3.461723 5.880711 5.434262 4.208912 4.786703 6.324006 6.206162 5.154897 4.081687 7.299612 7.112316 5.415316 6.373252 7.266536 7.047376 5.132831 7.924416 6.849387 8.280689 2.532051 3.415513 2.676785 1.446804 2.175400 0.000000 7.101053 8.158001 4.546398 7.016089 6.180727 4.956652 5.993752 6.848218 6.474163 5.328788 4.486156 7.850128 7.245376 5.330477 7.695017 8.555689 8.248426 6.433445 9.076904 8.187134 9.585624 3.693245 4.437454 3.986186 2.328203 2.480573 1.352593 0.000000 6.562964 7.706621 3.674193 6.015108 6.017233 4.765071 4.761188 7.058722 7.052349 5.993953 4.798174 8.025218 8.016220 6.297888 5.975359 7.039990 7.053159 4.781223 8.021574 6.274145 8.002154 2.920226 3.921973 2.621746 2.371280 3.300217 1.217836 2.249006 0.000000 8.353317 9.451618 5.617186 8.149259 7.445566 6.151337 7.010362 8.135923 7.699326 6.467358 5.618813 9.164992 8.446522 6.341872 8.514079 9.508381 9.339719 7.261495 10.230504 8.867994 10.513497 4.867790 5.703383 4.952379 3.626243 3.890081 2.341500 1.410983 2.623050 0.000000 8.812036 9.903784 6.049681 8.476099 8.047411 6.784746 7.302263 8.837858 8.522429 7.346592 6.421375 9.835901 9.312591 7.312352 8.582703 9.625967 9.574251 7.403506 10.491689 8.838896 10.579889 5.110009 5.920860 4.981991 3.994198 4.402424 2.654715 2.080995 2.625635 1.100608 0.000000 9.045383 10.104910 6.440086 8.977450 8.028596 6.770991 7.904166 8.567627 7.983339 6.743180 6.075305 9.592552 8.620130 6.459875 9.520067 10.466988 10.215305 8.250804 11.063941 9.916061 11.489094 5.698305 6.449924 5.898312 4.345236 4.363867 3.238922 2.017871 3.694787 1.096493 1.799506 0.000000 8.392783 9.543337 5.522256 8.107939 7.478487 6.111826 6.889584 8.213394 7.764059 6.461663 5.548530 9.276018 8.539401 6.312231 8.317730 9.387104 9.288116 7.051316 10.223477 8.615458 10.390543 5.073428 6.028583 5.112800 3.993793 4.385595 2.654454 2.080237 2.618001 1.101285 1.779805 1.800513 0.000000 4.442478 5.657463 1.602195 3.898335 3.898798 2.651121 2.650482 5.038861 5.207792 4.293036 2.982714 5.992323 6.254199 4.858037 4.288817 5.204372 5.037719 2.979844 5.991911 4.854273 6.250273 2.662449 3.590718 2.867284 3.074569 3.801933 3.216975 4.227519 3.093331 4.974077 5.448991 5.849939 4.590913 0.000000 6.532213 7.732349 3.782638 5.771476 6.063932 4.822577 4.437715 7.148466 7.177561 6.111892 4.886897 8.109846 8.160846 6.424309 5.254851 6.452509 6.666882 4.143837 7.696930 5.392161 7.358386 4.515605 5.556778 4.314987 4.663406 5.493647 4.102848 4.916545 3.419944 5.050750 5.390339 5.967109 4.281875 2.226581 0.000000 6.524793 7.723968 3.782092 6.061426 5.760138 4.426477 4.824281 6.652235 6.436066 5.237045 4.127248 7.682400 7.341330 5.371058 6.118210 7.179563 7.147549 4.894725 8.107341 6.435375 8.162884 4.536426 5.570256 4.631781 4.352529 4.973954 3.783282 4.304090 3.444586 4.464074 5.056589 5.226477 3.652163 2.228456 1.362778 0.000000 7.438506 8.622682 4.750612 6.553487 7.073676 5.870415 5.211398 8.187833 8.246273 7.186866 5.969741 9.126732 9.226967 7.476021 5.631689 6.912778 7.308917 4.678946 8.362523 5.560280 7.724718 5.400172 6.440273 5.039351 5.575553 6.458165 4.880167 5.664856 4.014172 5.590170 5.792541 6.516045 4.747228 3.253261 1.084845 2.227270 0.000000 7.424026 8.606036 4.749553 7.065799 6.534627 5.194941 5.869186 7.284527 6.885593 5.604096 4.655770 8.337598 7.695783 5.528366 7.191408 8.244289 8.181279 5.976459 9.117348 7.486908 9.224896 5.436787 6.464890 5.584600 5.039308 5.535468 4.325083 4.540203 4.060180 4.462278 5.147150 5.060169 3.519414 3.255731 2.227832 1.084948 2.777406 0.000000 5.309212 6.500132 2.627123 5.026798 4.442602 3.079918 3.898007 5.320931 5.136905 3.974949 2.790203 6.362936 6.082903 4.250769 5.597838 6.490139 6.239567 4.303773 7.135353 6.128810 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7.313796 8.032779 6.855909 3.106932 4.369833 4.760821 2.046465 5.840047 3.274083 5.253043 3.532115 4.374483 3.079268 4.340148 5.297839 4.287263 5.497140 3.625362 6.007012 6.160011 7.030616 5.565074 2.028775 2.197838 3.206115 2.653190 4.259493 3.098660 3.994761 1.028167 0.000000 C18H16BN4O3(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 0 331.0286 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.0702,.8299,-.3635;-4.1625,1.2604,-.6796;-.2498,-.1993,-.0404;-2.8137,-.6445,-.3237;-1.9791,1.7625,.0651;-.6694,1.3124,.3139;-1.53,-1.17,-.0896;-2.2953,3.1114,.2496;-1.309,3.9772,.7014;-.0467,3.4468,.9674;.2684,2.1675,.7801;-3.3132,3.4475,.0396;-1.5078,5.038,.861;.75,4.0927,1.3531;-2.3836,-3.3214,-.1453;-3.6793,-2.8801,-.4166;-3.8957,-1.5119,-.5003;-1.3446,-2.5051,.0083;-4.8843,-1.0897,-.6939;-2.179,-4.3935,-.0477;-4.4915,-3.597,-.5461;.4259,-.2282,-1.5991;-.3453,.1617,-2.2818;.6167,-1.2881,-1.8302;1.6601,.5504,-1.6935;1.6405,1.6243,-1.89;2.941,-.0413,-1.3736;3.9518,.8562,-1.4195;3.1271,-1.2082,-1.0786;5.2351,.3524,-1.1193;5.5266,-.4434,-1.8216;5.9287,1.1976,-1.2021;5.2705,-.0659,-.1012;.8603,-.7494,.9755;2.2174,-2.1182,2.09;2.6412,-.8421,2.3118;2.6117,-3.0654,2.4426;3.4723,-.4642,2.8979;1.7821,-.0225,1.6154;1.7255,1.0023,1.5249;1.116,-2.0256,1.2729;.491,-2.7421,.8813; 0.3013849 0.1816870 0.1398333 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= 469 468 469 469 469 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1163.89769572845 -1163.89769573 1 0.7569 1.152307566504e+03 -7.303274941972e+03 2.689618474506e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 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. 0.7569 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12699 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 2.84D+02 3.81D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 4.67D+01 1.03D+00. 126 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.08D+00 2.70D-01. 126 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 2.08D-02 2.87D-02. 126 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 3.13D-04 2.19D-03. 126 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 3.68D-06 2.31D-04. 126 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 3.81D-08 1.72D-05. 86 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 3.50D-10 1.01D-06. 21 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 3.33D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 3.26D-14 1.31D-08. 1 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 4.60D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 993 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.209 6.691 267.758 25.941 3.657 144.475 298.932 -0.755 306.424 35.931 1.561 175.418 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 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00099 0.00221 0.04729 0.00202 0.00036 -0.00575 -0.00072 -0.00050 0.00066 -0.00029 0.00895 0.00001 -0.00003 0.00002 -0.00129 0.00147 -0.00110 0.00204 0.00008 0.00006 -0.00012 -0.03168 0.00704 0.00696 0.14025 -0.01097 -0.04573 0.00675 0.05348 -0.00253 0.00135 0.00001 0.00129 -0.00571 -0.00069 0.00057 0.00002 -0.00005 -0.00018 0.00009 0.00250 -0.00012 -1.10938 -1.34263 67.82523 2.26906 0.40138 -6.45875 -0.80843 -0.55705 0.73779 -0.32163 2.89082 0.02957 -0.15561 0.09286 -1.45522 1.64724 -1.23423 0.65827 0.37676 0.27885 -0.51615 -35.61249 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2.87055 2.89946 2.90081 2.91150 2.92616 2.94732 2.95030 2.95686 2.97699 2.99264 3.01432 3.03705 3.05207 3.05723 3.06662 3.08892 3.09910 3.10902 3.13347 3.16766 3.19375 3.20047 3.20203 3.20807 3.24392 3.27345 3.31808 3.32515 3.38147 3.46653 3.47077 3.49254 3.55461 3.61980 3.67083 3.73733 3.75131 3.75484 3.75688 3.78196 2-A. 1.12767939e+00 -2.79304925e-01 1.49068193e+00 2.83208909e+02 6.69084023e+00 2.67758047e+02 2.59414632e+01 3.65653684e+00 1.44474848e+02 -3.6240 -0.0004 0.0007 0.0008 0.9174 3.3600 24.3592 35.6923 46.7041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3461 35.6829 46.7003 74.7366 77.9388 80.1574 93.7612 117.5923 130.7091 142.5425 150.9837 154.4280 171.3375 222.0844 230.2968 251.9353 267.8886 280.8558 288.9518 303.8194 347.1996 353.9775 363.5607 409.7505 422.8115 425.2554 472.1007 491.3588 537.6028 551.7835 583.2716 616.7849 637.4189 643.4367 660.9186 678.3019 704.1118 732.3928 747.0159 753.7979 759.6353 778.5940 785.2203 800.1932 825.3351 840.6285 856.4558 863.3895 891.1347 899.7317 903.6128 920.7147 923.3104 946.8064 969.6596 971.9098 1003.7320 1005.6959 1022.2734 1039.9698 1043.4528 1072.9613 1079.1095 1090.5836 1095.8553 1118.7170 1120.7058 1125.7706 1128.6676 1153.2569 1174.0830 1184.3012 1190.2930 1196.7039 1209.7575 1216.0497 1233.2383 1263.8260 1282.6449 1289.0864 1309.3910 1317.3507 1318.6219 1324.1030 1344.1773 1427.4024 1459.6839 1462.6805 1467.7656 1472.5978 1482.7993 1485.7023 1495.8923 1505.9250 1516.1871 1532.8797 1574.6931 1646.7965 1652.9784 1658.0029 1677.9588 1678.7963 1780.2078 1816.0699 3050.2337 3059.3937 3135.6480 3140.9474 3176.2017 3176.8299 3189.1250 3219.6629 3220.2840 3225.6030 3233.9823 3234.4468 3306.5708 3326.3592 3408.2088 3447.8669 5.4992 4.8810 8.0110 5.1759 4.5979 5.3377 4.8347 4.4865 4.4498 2.5446 4.9559 2.0744 2.5705 4.5449 4.6277 4.8064 4.1907 5.3178 7.1616 3.7247 7.0511 4.2589 5.3528 4.1485 6.2965 6.0116 4.2505 3.5456 3.2507 3.3884 6.3130 1.8978 3.4402 7.4246 5.7375 3.5299 7.5591 2.1815 2.5570 3.4780 5.4124 2.4483 2.7725 2.1879 3.0119 1.9151 2.1608 1.5339 2.0746 2.4485 1.3828 3.9340 2.0889 5.7305 5.8239 3.3457 1.4059 1.4446 2.3789 1.3847 1.4226 3.7821 1.3697 2.2164 1.8597 1.7262 1.7336 1.4067 1.5190 1.3724 1.8968 1.3002 2.3211 1.8494 1.9336 1.5286 2.6790 2.9598 1.7608 2.1761 3.2273 2.7811 2.5000 7.8638 2.4337 1.2602 3.0415 1.2235 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Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] 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 0 331.0286 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-2.9236,.553,-1.2573;-3.9091,.7981,-1.926;-.2742,-.1824,-.0091;-2.7413,-.7956,-.6333;-1.9065,1.6177,-.9814;-.6954,1.3378,-.3221;-1.5556,-1.1518,.0346;-2.1984,2.9285,-1.3685;-1.2913,3.9355,-1.0687;-.1333,3.5855,-.3744;.1608,2.3383,-.0155;-3.1369,3.1272,-1.891;-1.4751,4.9737,-1.3496;.5929,4.3567,-.0941;-2.4668,-3.2067,.5888;-3.6601,-2.9428,-.0849;-3.7985,-1.7076,-.702;-1.4491,-2.3522,.6463;-4.7081,-1.4218,-1.2349;-2.3308,-4.1617,1.1087;-4.457,-3.6876,-.1098;.7055,-.7503,-1.2758;.1076,-.6642,-2.1966;.8962,-1.8138,-1.0619;1.9636,-.0137,-1.3899;2.0288,.914,-1.9622;3.1261,-.4005,-.6204;4.1607,.4561,-.7796;3.1998,-1.3727,.1094;5.3333,.144,-.0595;5.7299,-.841,-.3488;6.0631,.9267,-.2985;5.1416,.1258,1.0249;.5801,-.284,1.3425;1.6222,-1.1028,3.1317;2.0433,.1816,2.9576;1.8967,-1.8417,3.8771;2.7511,.7773,3.5243;1.3798,.6595,1.8502;1.385,1.5785,1.3845;.7168,-1.3546,2.1286;.1569,-2.1871,1.9039; chk=18_p_COOMe_neutro.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 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_p_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1030 A 1030 1598 1176 91 90 2297.4875132651 42 42 42 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 -0.0363080315 0.000000 1.215891 0.000000 3.019625 4.224720 0.000000 1.497069 2.361050 2.617644 0.000000 1.498020 2.360948 2.617292 2.577143 0.000000 2.540762 3.632015 1.608273 2.972188 1.407076 0.000000 2.539059 3.631104 1.607424 1.406691 2.970803 2.658164 0.000000 2.486259 2.788553 3.902355 3.834586 1.397622 2.425728 4.362479 0.000000 3.760509 4.175045 4.372039 4.967405 2.399702 2.767762 5.212343 1.388040 0.000000 4.214391 4.942991 3.788180 5.105090 2.717538 2.317442 4.963118 2.384155 1.394822 0.000000 3.773999 4.752511 2.557964 4.315655 2.392975 1.352043 3.889699 2.782963 2.401923 1.330741 0.000000 2.659601 2.453999 4.763376 4.138375 2.149336 3.409384 4.951592 1.092352 2.176146 3.395777 3.874881 0.000000 4.652889 4.867466 5.461168 5.949843 3.403617 3.857847 6.280502 2.169386 1.091072 2.162944 3.376590 2.542508 0.000000 5.309125 6.023872 4.621956 6.160602 3.812700 3.290150 5.914107 3.384501 2.162749 1.095775 2.065628 4.318748 2.496665 0.000000 4.213306 4.943933 3.783067 2.717055 5.104321 4.961931 2.315139 6.445460 7.425670 7.246164 6.165770 6.834926 8.465210 8.187383 0.000000 3.759971 4.176813 4.369168 2.399064 4.967537 5.212432 2.765939 6.185174 7.340981 7.425635 6.518727 6.354536 8.309291 8.448081 1.395449 0.000000 2.486806 2.790883 3.902180 1.397955 3.836037 4.364450 2.425252 4.949591 6.185914 6.446528 5.702356 5.022628 7.103361 7.511965 2.384650 1.387649 0.000000 3.773278 4.753117 2.552979 2.393744 4.314879 3.888697 1.351378 5.701427 6.519281 6.166737 5.003000 6.269719 7.592906 7.051701 1.330187 2.402478 2.784396 0.000000 2.661727 2.458430 4.764291 2.150029 4.141431 4.954880 3.409222 5.024122 6.356326 6.836808 6.271511 4.857188 7.167141 7.924197 3.396344 2.175871 1.092327 3.876312 0.000000 5.308284 6.024959 4.616688 3.812357 6.160345 5.913272 3.288432 7.511681 8.449067 8.188243 7.051360 7.923121 9.498997 9.086115 1.095849 2.162770 3.384579 2.065350 4.318763 0.000000 4.653018 4.870315 5.458247 3.403176 5.950663 6.280914 3.856018 7.103414 8.309803 8.465329 7.592396 7.166329 9.243740 9.498003 2.163344 1.091085 2.168999 3.376786 2.542196 2.496121 0.000000 3.856083 4.910707 1.699071 3.506454 3.537909 2.689315 2.644083 4.687791 5.097794 4.507255 3.380028 5.493394 6.125743 5.243160 4.424295 5.028272 4.640222 3.301882 5.455285 5.151934 6.053004 0.000000 3.398776 4.283122 2.272237 3.252253 3.277200 2.857710 2.825324 4.348677 4.938258 4.630123 3.711470 4.999406 5.916731 5.464914 4.566245 4.883296 4.310440 3.654365 4.968884 5.394765 5.859291 1.101318 0.000000 4.497826 5.537080 2.267075 3.801506 4.431329 3.607394 2.766192 5.671010 6.151447 5.539412 4.344630 6.431655 7.195548 6.253323 3.996832 4.794610 4.709603 2.950881 5.620645 4.542807 5.750994 1.101428 1.797547 0.000000 4.921699 5.952712 2.634878 4.829014 4.219702 3.168088 3.963508 5.096992 5.127763 4.287449 3.266600 6.010885 6.058043 4.760056 5.808540 6.473642 6.045157 4.610909 6.820446 6.472274 7.507343 1.462314 2.125742 2.118366 0.000000 5.015278 5.939115 3.212487 5.238482 4.116263 3.207864 4.593757 4.720182 4.577256 3.785848 3.050823 5.620253 5.397551 4.171799 6.610433 7.124717 6.512881 5.437538 7.167320 7.361943 8.165229 2.234265 2.497302 3.087739 1.091925 0.000000 6.157439 7.255050 3.461723 5.880711 5.434262 4.208912 4.786703 6.324006 6.206162 5.154897 4.081687 7.299612 7.112316 5.415316 6.373252 7.266536 7.047376 5.132831 7.924416 6.849387 8.280689 2.532051 3.415513 2.676785 1.446804 2.175400 0.000000 7.101053 8.158001 4.546398 7.016089 6.180727 4.956652 5.993752 6.848218 6.474163 5.328788 4.486156 7.850128 7.245376 5.330477 7.695017 8.555689 8.248426 6.433445 9.076904 8.187134 9.585624 3.693245 4.437454 3.986186 2.328203 2.480573 1.352593 0.000000 6.562964 7.706621 3.674193 6.015108 6.017233 4.765071 4.761188 7.058722 7.052349 5.993953 4.798174 8.025218 8.016220 6.297888 5.975359 7.039990 7.053159 4.781223 8.021574 6.274145 8.002154 2.920226 3.921973 2.621746 2.371280 3.300217 1.217836 2.249006 0.000000 8.353317 9.451618 5.617186 8.149259 7.445566 6.151337 7.010362 8.135923 7.699326 6.467358 5.618813 9.164992 8.446522 6.341872 8.514079 9.508381 9.339719 7.261495 10.230504 8.867994 10.513497 4.867790 5.703383 4.952379 3.626243 3.890081 2.341500 1.410983 2.623050 0.000000 8.812036 9.903784 6.049681 8.476099 8.047411 6.784746 7.302263 8.837858 8.522429 7.346592 6.421375 9.835901 9.312591 7.312352 8.582703 9.625967 9.574251 7.403506 10.491689 8.838896 10.579889 5.110009 5.920860 4.981991 3.994198 4.402424 2.654715 2.080995 2.625635 1.100608 0.000000 9.045383 10.104910 6.440086 8.977450 8.028596 6.770991 7.904166 8.567627 7.983339 6.743180 6.075305 9.592552 8.620130 6.459875 9.520067 10.466988 10.215305 8.250804 11.063941 9.916061 11.489094 5.698305 6.449924 5.898312 4.345236 4.363867 3.238922 2.017871 3.694787 1.096493 1.799506 0.000000 8.392783 9.543337 5.522256 8.107939 7.478487 6.111826 6.889584 8.213394 7.764059 6.461663 5.548530 9.276018 8.539401 6.312231 8.317730 9.387104 9.288116 7.051316 10.223477 8.615458 10.390543 5.073428 6.028583 5.112800 3.993793 4.385595 2.654454 2.080237 2.618001 1.101285 1.779805 1.800513 0.000000 4.442478 5.657463 1.602195 3.898335 3.898798 2.651121 2.650482 5.038861 5.207792 4.293036 2.982714 5.992323 6.254199 4.858037 4.288817 5.204372 5.037719 2.979844 5.991911 4.854273 6.250273 2.662449 3.590718 2.867284 3.074569 3.801933 3.216975 4.227519 3.093331 4.974077 5.448991 5.849939 4.590913 0.000000 6.532213 7.732349 3.782638 5.771476 6.063932 4.822577 4.437715 7.148466 7.177561 6.111892 4.886897 8.109846 8.160846 6.424309 5.254851 6.452509 6.666882 4.143837 7.696930 5.392161 7.358386 4.515605 5.556778 4.314987 4.663406 5.493647 4.102848 4.916545 3.419944 5.050750 5.390339 5.967109 4.281875 2.226581 0.000000 6.524793 7.723968 3.782092 6.061426 5.760138 4.426477 4.824281 6.652235 6.436066 5.237045 4.127248 7.682400 7.341330 5.371058 6.118210 7.179563 7.147549 4.894725 8.107341 6.435375 8.162884 4.536426 5.570256 4.631781 4.352529 4.973954 3.783282 4.304090 3.444586 4.464074 5.056589 5.226477 3.652163 2.228456 1.362778 0.000000 7.438506 8.622682 4.750612 6.553487 7.073676 5.870415 5.211398 8.187833 8.246273 7.186866 5.969741 9.126732 9.226967 7.476021 5.631689 6.912778 7.308917 4.678946 8.362523 5.560280 7.724718 5.400172 6.440273 5.039351 5.575553 6.458165 4.880167 5.664856 4.014172 5.590170 5.792541 6.516045 4.747228 3.253261 1.084845 2.227270 0.000000 7.424026 8.606036 4.749553 7.065799 6.534627 5.194941 5.869186 7.284527 6.885593 5.604096 4.655770 8.337598 7.695783 5.528366 7.191408 8.244289 8.181279 5.976459 9.117348 7.486908 9.224896 5.436787 6.464890 5.584600 5.039308 5.535468 4.325083 4.540203 4.060180 4.462278 5.147150 5.060169 3.519414 3.255731 2.227832 1.084948 2.777406 0.000000 5.309212 6.500132 2.627123 5.026798 4.442602 3.079918 3.898007 5.320931 5.136905 3.974949 2.790203 6.362936 6.082903 4.250769 5.597838 6.490139 6.239567 4.303773 7.135353 6.128810 7.537095 3.494898 4.443852 3.851211 3.360380 3.875588 3.205822 3.832832 3.236142 4.420674 5.100062 5.159576 3.888095 1.337025 2.192418 1.376504 3.260588 2.167181 0.000000 5.156998 6.292484 2.792099 5.170467 4.053784 2.701549 4.233712 4.716120 4.328538 3.070323 2.008896 5.794327 5.213652 3.245277 6.194210 6.932098 6.482327 4.901761 7.279365 6.843468 8.005865 3.600298 4.414259 4.210907 3.250659 3.472167 3.311760 3.694261 3.691751 4.442039 5.266584 5.014159 4.043795 2.029481 3.209172 2.204441 4.263010 2.662156 1.030334 0.000000 5.325023 6.517105 2.631713 4.460831 5.038712 3.905073 3.096766 6.250842 6.499292 5.602875 4.306220 7.148028 7.546478 6.129804 3.992135 5.155499 5.340869 2.807786 6.383405 4.267057 6.100984 3.457621 4.422152 3.228370 3.966360 4.858171 3.777846 4.857634 3.200453 5.324016 5.615391 6.299007 4.794655 1.335170 1.374553 2.192331 2.164818 3.260536 2.138600 3.098927 0.000000 5.195254 6.333359 2.804330 4.095489 5.201841 4.255216 2.738377 6.513480 6.958477 6.212716 4.915614 7.313796 8.032779 6.855909 3.106932 4.369833 4.760821 2.046465 5.840047 3.274083 5.253043 3.532115 4.374483 3.079268 4.340148 5.297839 4.287263 5.497140 3.625362 6.007012 6.160011 7.030616 5.565074 2.028775 2.197838 3.206115 2.653190 4.259493 3.098660 3.994761 1.028167 0.000000 C18H16BN4O3(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 0 331.0286 AuxInfo=1/0/N:30,9,16,8,17,25,22,10,15,35,36,5,4,27,1,6,7,34,3,11,18,41,39,29,2,28/E:(2,3)(4,5)(8,9)(10,11)(12,13)(16,17)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.4,20.2,21.2,24.1,25.1/rA:42nC3O1B4C3C3C3C3C3C3C3N2HHHC3C3C3N2HHHCHHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;s3;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.0702,.8299,-.3635;-4.1625,1.2604,-.6796;-.2498,-.1993,-.0404;-2.8137,-.6445,-.3237;-1.9791,1.7625,.0651;-.6694,1.3124,.3139;-1.53,-1.17,-.0896;-2.2953,3.1114,.2496;-1.309,3.9772,.7014;-.0467,3.4468,.9674;.2684,2.1675,.7801;-3.3132,3.4475,.0396;-1.5078,5.038,.861;.75,4.0927,1.3531;-2.3836,-3.3214,-.1453;-3.6793,-2.8801,-.4166;-3.8957,-1.5119,-.5003;-1.3446,-2.5051,.0083;-4.8843,-1.0897,-.6939;-2.179,-4.3935,-.0477;-4.4915,-3.597,-.5461;.4259,-.2282,-1.5991;-.3453,.1617,-2.2818;.6167,-1.2881,-1.8302;1.6601,.5504,-1.6935;1.6405,1.6243,-1.89;2.941,-.0413,-1.3736;3.9518,.8562,-1.4195;3.1271,-1.2082,-1.0786;5.2351,.3524,-1.1193;5.5266,-.4434,-1.8216;5.9287,1.1976,-1.2021;5.2705,-.0659,-.1012;.8603,-.7494,.9755;2.2174,-2.1182,2.09;2.6412,-.8421,2.3118;2.6117,-3.0654,2.4426;3.4723,-.4642,2.8979;1.7821,-.0225,1.6154;1.7255,1.0023,1.5249;1.116,-2.0256,1.2729;.491,-2.7421,.8813; 0.3013849 0.1816870 0.1398333 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= 1160 1160 1160 1160 1160 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1164.56489295612 -1164.85561775629 -0.290724800174 -1165.15546364811 -0.299845891815 -1165.15578593998 -0.000322291870 -1165.15583683112 -0.000050891145 -1165.15585460200 -0.000017770881 -1165.15585587199 -0.000001269989 -1165.15585630265 -0.000000430664 -1165.15585641402 -0.000000111369 -1165.15585645707 -0.000000043050 -1165.15585647093 -0.000000013855 -1165.15585647374 -0.000000002809 -1165.15585647441 -0.000000000668 -1165.15585647453 -0.000000000126 -1165.15585647458 -0.000000000044 -1165.15585647 15 0.7568 1.159307180292e+03 -7.312585124380e+03 2.690670882380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570073034 LenY= 1568688882 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7568 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 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00061 0.00073 0.03402 0.00098 0.00004 -0.00449 0.00045 -0.00032 0.00029 -0.00010 0.00740 0.00001 -0.00003 0.00001 -0.00058 0.00053 -0.00049 0.00092 0.00009 0.00006 -0.00011 -0.02402 0.00771 0.00764 0.04503 -0.01093 -0.03510 0.00020 0.01709 -0.00198 0.00147 -0.00000 0.00142 -0.00469 -0.00040 0.00022 0.00002 -0.00004 -0.00015 0.00008 0.00119 -0.00012 -0.69113 -0.44510 48.79062 1.10068 0.04213 -5.04449 0.50712 -0.35610 0.32481 -0.10991 2.39200 0.03502 -0.12738 0.05747 -0.65746 0.59782 -0.54632 0.29804 0.39960 0.26287 -0.49640 -26.99757 34.45904 34.14872 50.62296 -48.84585 -39.46278 -0.11929 -10.35740 -2.22598 6.59201 -0.00853 6.33202 -5.26946 -0.45068 0.24376 0.08488 -0.20110 -0.04974 0.37227 0.38384 -0.51521 -0.24661 -0.15882 17.40971 0.39275 0.01503 -1.80000 0.18095 -0.12707 0.11590 -0.03922 0.85352 0.01250 -0.04545 0.02051 -0.23460 0.21332 -0.19494 0.10635 0.14259 0.09380 -0.17713 -9.63341 12.29584 12.18511 18.06353 -17.42942 -14.08130 -0.04256 -3.69578 -0.79429 2.35219 -0.00304 2.25942 -1.88027 -0.16081 0.08698 0.03029 -0.07176 -0.01775 0.13284 0.13696 -0.18384 -0.23054 -0.14847 16.27480 0.36715 0.01405 -1.68266 0.16916 -0.11878 0.10834 -0.03666 0.79788 0.01168 -0.04249 0.01917 -0.21930 0.19941 -0.18223 0.09942 0.13329 0.08768 -0.16558 -9.00542 11.49430 11.39079 16.88600 -16.29322 -13.16337 -0.03979 -3.45486 -0.74251 2.19886 -0.00284 2.11214 -1.75770 -0.15033 0.08131 0.02831 -0.06708 -0.01659 0.12418 0.12803 -0.17186 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 0.002828 -0.006493 -0.008457 -0.002187 -0.000005 0.000749 0.004543 0.001043 -0.000373 -0.001024 -0.003237 0.000483 -0.000279 -0.000967 0.003069 -0.002864 0.003201 -0.007350 0.000761 0.000337 0.000443 -0.009896 0.012192 -0.001462 -0.426154 -0.055579 0.005010 -0.073086 -0.274633 0.004311 0.004529 0.003591 0.003399 -0.002139 -0.001487 -0.000899 -0.000804 -0.000683 -0.001661 -0.003566 -0.002604 -0.000724 -0.000558 -0.012331 -0.033147 -0.005844 -0.002125 -0.002789 0.001858 0.000177 -0.001133 0.002230 -0.001584 0.000075 0.000687 0.001094 0.002572 -0.004326 0.001859 -0.006175 -0.000156 0.000275 -0.000126 -0.023732 -0.005482 0.009311 -0.387964 0.055498 -0.000136 -0.090657 -0.261157 -0.002955 -0.001703 -0.001648 -0.002042 -0.003695 0.000529 -0.003089 0.000022 -0.001305 -0.003473 -0.003702 -0.008038 0.001211 -0.002270 0.018824 0.041604 0.008031 0.002130 0.002040 -0.006402 -0.001219 0.001506 -0.001206 0.004821 -0.000558 -0.000408 -0.000128 -0.005641 0.007190 -0.005060 0.013525 -0.000605 -0.000612 -0.000317 0.033628 -0.006710 -0.007848 0.814118 0.000081 -0.004873 0.163742 0.535790 -0.001356 -0.002826 -0.001944 -0.001357 0.005835 0.000958 0.003987 0.000782 0.001988 0.005134 0.007268 0.010642 -0.000487 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 -0.000703 0.000802 0.001300 0.000624 -0.001782 -0.000925 0.005611 -0.001210 -0.000852 -0.001364 -0.006786 -0.000782 -0.000760 -0.000501 0.001459 0.000713 0.000988 0.002229 0.000481 0.000889 0.001019 0.006094 -0.000161 0.007129 -0.034097 -0.008559 -0.017087 -0.007782 -0.039606 0.000424 -0.000900 0.001374 0.000050 0.001828 -0.000091 -0.000588 -0.000216 -0.000106 -0.000809 -0.000038 -0.000127 0.001503 0.000028 -0.011999 -0.041728 0.000764 -0.001486 -0.002750 0.009027 -0.000625 -0.002986 -0.000411 0.005451 -0.000299 -0.000423 -0.000421 0.000893 -0.003227 0.000626 0.000450 -0.000112 -0.000147 -0.000089 -0.015646 0.005761 0.002094 -0.154065 -0.004906 0.000050 -0.042845 -0.170459 0.000403 -0.000919 0.000514 0.002967 -0.005568 0.001705 -0.001422 0.000320 0.001127 0.000258 -0.000126 -0.011789 -0.000830 -0.000617 -0.003088 -0.001535 -0.000981 -0.000354 -0.001302 0.004190 0.001043 0.000384 0.000966 -0.002483 0.000259 0.000479 0.001573 -0.000778 0.000757 -0.000428 0.000379 0.000002 -0.000240 0.000099 0.009735 0.000643 -0.000446 0.259123 -0.011625 0.000149 0.050379 0.191091 0.000463 0.000141 0.000139 -0.000442 -0.004501 -0.002188 -0.000819 -0.001389 -0.000282 -0.001262 0.002081 -0.002552 -0.002149 0.0373 0.3183 0.9473 0.1986 0.9266 -0.3192 0.9794 -0.2 0.0287 -0.0025 -5.0E-4 0.003 -0.332 -0.067 0.399 -0.119 -0.024 0.142 -0.111 -0.022 0.133 1 C 13 0.216 0.9604 0.1762 0.9044 -0.2648 0.3346 -0.368 -0.0871 0.9257 -0.0127 -0.0112 0.0239 0.92 0.808 -1.728 0.328 0.288 -0.617 0.307 0.27 -0.576 2 O 17 -0.2659 0.9554 -0.1286 0.8286 0.2947 0.4761 -0.4927 -0.0201 0.87 -0.0333 -0.032 0.0653 -5.702 -5.474 11.176 -2.035 -1.953 3.988 -1.902 -1.826 3.728 3 B 11 -0.1746 0.9815 0.078 0.9822 0.1792 -0.0566 0.0695 -0.0667 0.9954 -0.006 -0.0021 0.0082 -0.81 -0.284 1.094 -0.289 -0.101 0.39 -0.27 -0.095 0.365 4 C 13 0.5278 0.8263 0.1966 0.6858 -0.5512 0.4752 -0.5011 0.116 0.8576 -0.0033 4.0E-4 0.003 -0.449 0.053 0.396 -0.16 0.019 0.141 -0.15 0.018 0.132 5 C 13 0.3958 0.8391 0.3732 0.6906 -0.5398 0.4814 -0.6054 -0.0672 0.7931 -0.0038 -4.0E-4 0.0042 -0.51 -0.06 0.57 -0.182 -0.021 0.203 -0.17 -0.02 0.19 6 C 13 -0.466 -0.0803 0.8811 -0.4816 0.8585 -0.1765 0.7422 0.5066 0.4387 -0.0116 -0.0022 0.0137 -1.551 -0.289 1.839 -0.553 -0.103 0.656 -0.517 -0.096 0.614 7 C 13 -0.009 -0.4754 0.8797 0.666 0.6534 0.3599 0.7459 -0.5891 -0.3107 -0.0018 -5.0E-4 0.0023 -0.238 -0.065 0.303 -0.085 -0.023 0.108 -0.08 -0.022 0.101 8 C 13 0.7914 0.2979 0.5338 -0.148 0.9406 -0.3055 -0.5931 0.1628 0.7885 -0.0027 -0.0011 0.0038 -0.363 -0.151 0.514 -0.13 -0.054 0.183 -0.121 -0.05 0.171 9 C 13 0.8387 0.1702 0.5172 -0.4298 -0.3763 0.8208 -0.3344 0.9107 0.2425 -0.0016 -0.0014 0.003 -0.209 -0.192 0.401 -0.074 -0.069 0.143 -0.07 -0.064 0.134 10 C 13 0.7818 0.5933 -0.1917 -0.3447 0.6674 0.6601 0.5196 -0.45 0.7263 -0.0097 -5.0E-4 0.0103 -0.375 -0.021 0.396 -0.134 -0.007 0.141 -0.125 -0.007 0.132 11 N 14 0.0673 -0.2696 0.9606 0.6347 0.7545 0.1673 0.7698 -0.5984 -0.2219 -7.0E-4 -5.0E-4 0.0012 -0.348 -0.28 0.628 -0.124 -0.1 0.224 -0.116 -0.094 0.21 12 H 1 0.7819 0.2102 0.5869 -0.4057 -0.5433 0.735 -0.4733 0.8128 0.3395 -8.0E-4 -5.0E-4 0.0013 -0.427 -0.282 0.709 -0.152 -0.101 0.253 -0.142 -0.094 0.237 13 H 1 0.4112 -0.448 0.7938 0.8903 0.3842 -0.2444 -0.1955 0.8073 0.5568 -0.0012 -0.0011 0.0023 -0.658 -0.569 1.228 -0.235 -0.203 0.438 -0.22 -0.19 0.41 14 H 1 -0.1173 0.1117 0.9868 -0.6285 0.761 -0.1608 0.7689 0.6391 0.019 -0.0058 0.0015 0.0043 -0.783 0.205 0.578 -0.279 0.073 0.206 -0.261 0.069 0.193 15 C 13 -0.5638 0.8016 -0.1988 0.7777 0.5963 0.1992 -0.2782 0.0423 0.9596 -0.005 -0.0031 0.0082 -0.673 -0.422 1.095 -0.24 -0.151 0.391 -0.224 -0.141 0.365 16 C 13 -0.0832 0.0724 0.9939 -0.4517 0.8863 -0.1024 0.8883 0.4575 0.041 -0.0051 0.0014 0.0037 -0.69 0.189 0.502 -0.246 0.067 0.179 -0.23 0.063 0.167 17 C 13 0.7925 -0.6099 -0.0056 0.6094 0.7922 -0.0319 0.0239 0.0219 0.9995 -0.0091 -0.0045 0.0135 -0.35 -0.173 0.522 -0.125 -0.062 0.186 -0.117 -0.058 0.174 18 N 14 0.1268 -0.1352 0.9827 -0.375 0.9106 0.1737 0.9183 0.3905 -0.0648 -6.0E-4 -4.0E-4 0.001 -0.331 -0.189 0.52 -0.118 -0.067 0.185 -0.11 -0.063 0.173 19 H 1 -0.2799 0.4643 0.8403 0.6486 -0.5538 0.5221 0.7078 0.6912 -0.1461 -7.0E-4 -5.0E-4 0.0012 -0.371 -0.289 0.66 -0.132 -0.103 0.235 -0.124 -0.096 0.22 20 H 1 -0.5916 0.7777 -0.2128 -0.1231 0.1737 0.9771 0.7968 0.6042 -0.007 -9.0E-4 -3.0E-4 0.0012 -0.495 -0.154 0.649 -0.177 -0.055 0.232 -0.165 -0.051 0.217 21 H 1 -0.4552 0.8563 -0.2439 0.8431 0.5026 0.1911 -0.2862 0.1187 0.9508 -0.0297 -0.0098 0.0396 -3.991 -1.316 5.308 -1.424 -0.47 1.894 -1.331 -0.439 1.77 22 C 13 -0.2637 -0.2162 0.94 -0.0594 0.9763 0.2079 0.9628 0.001 0.2703 -0.0085 -0.0053 0.0138 -4.522 -2.847 7.368 -1.613 -1.016 2.629 -1.508 -0.95 2.458 23 H 1 -0.4263 0.188 0.8848 0.7858 -0.4077 0.4652 0.4482 0.8936 0.0261 -0.009 -0.0039 0.0129 -4.776 -2.092 6.868 -1.704 -0.747 2.451 -1.593 -0.698 2.291 24 H 1 0.8976 0.4403 0.0192 -0.4243 0.8751 -0.2329 -0.1193 0.2009 0.9723 -0.4462 -0.4404 0.8866 -59.872 -59.095 118.968 -21.364 -21.087 42.451 -19.971 -19.712 39.683 25 C 13 0.9909 0.0862 0.103 -0.1173 0.1815 0.9764 -0.0654 0.9796 -0.19 -0.0568 -0.0015 0.0583 -30.323 -0.796 31.119 -10.82 -0.284 11.104 -10.115 -0.265 10.38 26 H 1 0.6523 0.7579 -0.0146 0.0114 0.0095 0.9999 0.7579 -0.6523 -0.0024 -0.0148 -0.0049 0.0197 -1.992 -0.654 2.646 -0.711 -0.233 0.944 -0.664 -0.218 0.883 27 C 13 -0.0191 0.9815 -0.1904 0.9854 0.0506 0.1624 -0.169 0.1845 0.9682 -0.1003 -0.0805 0.1808 7.256 5.828 -13.084 2.589 2.08 -4.669 2.42 1.944 -4.364 28 O 17 0.9665 0.21 0.1475 -0.1688 0.9532 -0.251 -0.1933 0.2177 0.9567 -0.3092 -0.3045 0.6137 22.377 22.031 -44.408 7.985 7.861 -15.846 7.464 7.349 -14.813 29 O 17 -0.0419 0.9677 -0.2485 -0.0881 0.2442 0.9657 0.9952 0.0624 0.075 -0.0031 -0.0013 0.0044 -0.415 -0.171 0.586 -0.148 -0.061 0.209 -0.138 -0.057 0.196 30 C 13 0.1189 -0.0271 0.9925 0.1415 0.9899 0.01 0.9828 -0.1392 -0.1215 -0.0029 -0.0018 0.0048 -1.569 -0.977 2.545 -0.56 -0.348 0.908 -0.523 -0.326 0.849 31 H 1 0.0814 -0.6223 0.7786 -0.2413 0.7456 0.6212 0.967 0.2384 0.0894 -0.002 -0.002 0.004 -1.067 -1.055 2.122 -0.381 -0.376 0.757 -0.356 -0.352 0.708 32 H 1 -0.3871 0.4131 0.8243 0.1968 0.9104 -0.3638 0.9008 -0.0213 0.4337 -0.003 -0.0019 0.0048 -1.585 -0.99 2.575 -0.566 -0.353 0.919 -0.529 -0.33 0.859 33 H 1 0.3635 0.7935 0.4882 0.8295 -0.5141 0.2181 -0.424 -0.3257 0.8451 -0.0056 -0.0047 0.0104 -0.755 -0.636 1.391 -0.269 -0.227 0.496 -0.252 -0.212 0.464 34 C 13 0.7488 -0.3559 -0.5591 0.6018 0.7186 0.3485 0.2778 -0.5975 0.7522 -0.0027 -6.0E-4 0.0033 -0.365 -0.082 0.446 -0.13 -0.029 0.159 -0.122 -0.027 0.149 35 C 13 0.3098 0.9367 0.163 0.9178 -0.3394 0.206 -0.2482 -0.0858 0.9649 -0.0034 -0.001 0.0044 -0.46 -0.134 0.594 -0.164 -0.048 0.212 -0.153 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3.71257 3.71859 3.72768 3.73377 3.74520 3.75302 3.75786 3.76484 3.77121 3.77334 3.77472 3.78294 3.79828 3.80177 3.80803 3.81380 3.82611 3.83077 3.83640 3.84325 3.85097 3.85395 3.85928 3.86750 3.87357 3.87416 3.88024 3.89342 3.89497 3.90326 3.90749 3.91071 3.91607 3.91634 3.92592 3.92966 3.93091 3.93371 3.94349 3.95418 3.96241 3.97147 3.97797 3.98538 3.99139 4.00238 4.00472 4.01874 4.02230 4.02512 4.02931 4.04036 4.04596 4.04794 4.05386 4.05741 4.07040 4.07192 4.07633 4.08224 4.09003 4.09946 4.10232 4.12644 4.13139 4.13451 4.14077 4.15486 4.15912 4.16718 4.17096 4.17851 4.18803 4.19522 4.20599 4.21036 4.22261 4.22616 4.23501 4.23788 4.24881 4.25422 4.26221 4.26451 4.27980 4.28349 4.28633 4.29360 4.31084 4.31369 4.32045 4.32698 4.33539 4.33693 4.35369 4.35784 4.36763 4.37746 4.38325 4.38727 4.40577 4.40816 4.41350 4.41618 4.42475 4.42864 4.43524 4.44481 4.45997 4.46127 4.47079 4.47540 4.48824 4.49249 4.49496 4.50010 4.50448 4.51864 4.52623 4.53409 4.54321 4.54948 4.55288 4.56371 4.57834 4.58458 4.59335 4.60238 4.60417 4.60829 4.61905 4.63340 4.63837 4.64199 4.66286 4.67110 4.67919 4.68464 4.69695 4.70770 4.72281 4.73886 4.76622 4.77013 4.79032 4.79327 4.80626 4.81521 4.82769 4.82915 4.84568 4.86636 4.87323 4.88081 4.89201 4.89564 4.90194 4.90689 4.91253 4.92350 4.94128 4.94735 4.95259 4.96354 4.99068 4.99905 5.01348 5.01884 5.02546 5.03540 5.04361 5.04923 5.05242 5.05788 5.08521 5.09348 5.10118 5.10155 5.10737 5.11785 5.12451 5.13461 5.16332 5.16812 5.17822 5.19393 5.20251 5.20896 5.21434 5.21971 5.23464 5.24776 5.25442 5.25805 5.26777 5.27410 5.27833 5.29322 5.30724 5.30815 5.31395 5.32948 5.33891 5.33983 5.34343 5.35203 5.36119 5.37101 5.37514 5.39839 5.40017 5.40990 5.41598 5.42506 5.43562 5.44212 5.45039 5.45095 5.46538 5.46719 5.48036 5.50510 5.51541 5.52614 5.53964 5.54824 5.56395 5.56532 5.57943 5.58749 5.59510 5.61036 5.62674 5.63862 5.64918 5.65981 5.67881 5.68570 5.69148 5.71048 5.71576 5.74068 5.74905 5.75763 5.77756 5.79567 5.81155 5.82489 5.83065 5.89008 5.90458 5.91189 5.93316 5.93834 5.95346 5.99098 5.99871 6.02811 6.04132 6.05284 6.07467 6.08084 6.10463 6.16124 6.17326 6.17554 6.24217 6.28498 6.29462 6.32879 6.35498 6.47422 6.50649 6.53120 6.55354 6.56181 6.57445 6.57995 6.70702 6.71868 6.77043 6.79080 6.83220 6.85136 6.93637 6.96245 6.96690 6.98053 7.06311 7.07532 7.11909 7.21223 7.23663 7.29831 7.31800 7.50121 7.58262 15.80749 22.99072 23.02038 23.06992 23.12876 23.22999 23.23312 23.29465 23.30395 23.35865 23.44320 23.49855 23.59015 23.66556 23.67483 23.67958 23.76778 23.78916 23.87039 32.86760 32.89148 33.06975 33.11009 44.15487 44.16886 44.44679 2-A. 2.7736 -0.6256 3.7148 4.6780 -144.8745 -129.8832 -146.5005 9.3858 8.1802 -1.4883 -4.4551 10.5362 -6.0811 9.3858 8.1802 -1.4883 131.6363 -0.9845 3.9194 -17.1433 -34.0032 31.1292 37.5175 -4.1995 29.9096 -20.2919 -5828.4055 -2974.0601 -1269.7761 260.5510 -20.1814 -12.8790 5.8102 32.2231 -23.3137 -1508.7369 -1186.3087 -783.5275 15.2978 49.8463 -26.3081 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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) GINC-NODO01 BPR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1165.1558565 S2=0.756822 S2-1=0. S2A=0.750036 RMSD=4.512e-09 Dipole=0.7567823,0.3425167,1.6423448 Quadrupole=-5.2104113,6.0893509,-0.8789395,9.1863508,2.6662401,-3.0487397 PG=C01 [X(C18H16B1N4O3)] 0 -2.9235944857 0.5529785437 -1.2573205154 0 -3.9091053923 0.7980936597 -1.925960139 0 -0.2741955761 -0.1824024724 -0.0091083352 0 -2.7412760156 -0.79556454 -0.6332947106 0 -1.9065367126 1.6176623908 -0.9814494409 0 -0.695390137 1.3378441877 -0.3221399835 0 -1.555635033 -1.1518429516 0.0346121428 0 -2.1984199308 2.9285322216 -1.3684531529 0 -1.291348006 3.9355267646 -1.0687218791 0 -0.1333430012 3.5854881166 -0.3744403208 0 0.1608138372 2.3382931182 -0.0154874943 0 -3.1368796376 3.1271614363 -1.8910170541 0 -1.475081053 4.9736875047 -1.3496169095 0 0.5928585597 4.3567021968 -0.0941133938 0 -2.4668503907 -3.2066995878 0.5887971734 0 -3.6600725705 -2.9427879359 -0.0848864617 0 -3.7984779001 -1.7076408241 -0.7019967097 0 -1.4490796614 -2.3521591626 0.6462567851 0 -4.7081326298 -1.4217902783 -1.2349092764 0 -2.3307557966 -4.1616957042 1.1087445583 0 -4.4570219353 -3.6875824025 -0.1097913228 0 0.7055160194 -0.7503204532 -1.2757878738 0 0.1075646216 -0.6641771175 -2.1966217729 0 0.8961529347 -1.8138290926 -1.061895895 0 1.9635773233 -0.0136859917 -1.3898656661 0 2.0287689785 0.9139608134 -1.9621616007 0 3.1261365841 -0.4005197067 -0.6204130981 0 4.1607084074 0.4561192477 -0.7795976609 0 3.1998415409 -1.3726619469 0.1094025309 0 5.3332716888 0.1440278799 -0.0594810699 0 5.7299263114 -0.8410035365 -0.3488202634 0 6.0630646495 0.9266823623 -0.2985423645 0 5.1416398843 0.1257719693 1.0248499296 0 0.5801018351 -0.2840381139 1.3425107732 0 1.6222379009 -1.102800628 3.1317130392 0 2.0432778051 0.1815505706 2.9575520737 0 1.8966534826 -1.8417488261 3.877059361 0 2.7511037447 0.7773040939 3.5242728393 0 1.3798370447 0.6595092918 1.8502288051 0 1.3849883641 1.5785383496 1.3844528542 0 0.7168206866 -1.354572475 2.1286051001 0 0.1568696609 -2.1870959717 1.903913399