Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 67 68 331 (5D, 7F) def2SVP 90 90 C1[X(C12H13BN3O3)] C1[X(C12H13BN3O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 244.9577 0 2 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.905,-.7821,-.9233;-4.2646,-.549,-1.0219;-4.9147,.13,.0098;-4.1779,.5559,1.1157;-2.8203,.2956,1.1618;-2.2095,-.3634,.1548;-5.9869,.3263,-.0481;-2.309,-1.3006,-1.6774;-4.8055,-.897,-1.9021;-4.6492,1.0898,1.941;-2.1601,.5891,1.981;1.2109,-1.2793,-.3397;1.2566,-.6129,.9908;-.7169,-.6041,.2217;-.3024,1.9831,-.8593;-.6651,2.3851,.0881;-1.0096,1.7459,-1.6536;1.0103,1.8612,-1.0897;1.3877,1.4655,-2.0424;.0591,-.2203,1.3626;-.0204,-1.3268,-.8031;1.9368,2.1737,-.178;3.2865,1.9198,-.523;3.8991,2.2915,.3066;3.4764,.8416,-.6482;3.5657,2.4602,-1.4435;2.4074,-.4019,1.9001;2.1025,.154,2.8215;2.305,-1.7913,-1.1996;1.9332,-2.5363,-1.9466;3.5396,-.7715,1.7171;3.4548,-1.4267,-1.191; /usr/local/CompChem/Gaussian/g16/g16 Output=4_adduct_OMe.log chk=4_adduct_OMe.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 20 21 16 17 18 19 22 23 24 25 26 32 28 31 30 32 1.383 1.3496 1.0922 1.3957 1.0901 1.3955 1.0916 1.383 1.0901 1.3496 1.0923 1.5134 1.4887 1.3165 1.4828 1.314 1.4818 1.4321 1.4345 1.0912 1.0896 1.3384 1.0984 1.3369 1.4161 1.0962 1.1019 1.1034 2.3324 1.1184 1.2049 1.1185 1.2063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 27 27 27 29 29 29 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 29 29 20 27 27 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 28 31 31 30 32 32 29 120.7554 124.5591 114.6854 119.151 119.4461 121.4029 119.2352 120.3821 120.3826 119.16 121.4123 119.4277 120.7471 124.5916 114.6613 120.9511 119.6207 119.4098 111.0675 130.5558 118.263 111.0155 129.4956 119.4482 121.802 121.8313 116.1731 119.8225 120.5987 119.4285 121.2714 122.7547 115.9507 100.8564 100.6291 116.9025 106.707 111.5554 110.8936 108.7537 108.8942 109.9294 111.3818 126.3617 122.2545 111.8389 126.4974 121.5299 107.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 23 23 25 25 32 32 1 1 -1 -2 169.5613 estimate D2E/DX2|estimate D2E/DX2 173.0665 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 12 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 20 20 21 21 18 18 18 18 22 22 23 23 23 32 32 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 13 13 12 12 19 22 19 22 23 23 24 25 26 29 29 29 25 25 0.1094 -179.9714 -179.8301 0.0892 -0.17 -178.6005 179.7751 1.3446 -0.0494 179.8887 -179.967 -0.0289 0.0482 179.9438 -179.8899 0.0058 -0.1069 179.8927 179.9953 -0.0051 0.1687 178.6025 -179.8309 -1.3971 -177.8482 -3.0991 3.6969 178.446 -0.9286 176.6971 175.0489 -7.3254 3.5316 -172.9993 160.1303 -24.0536 -24.1318 151.6843 -2.23 179.8739 178.9935 -1.5095 -3.5519 175.9451 179.8554 4.8256 179.6154 -5.3564 -179.5066 2.3197 -3.9699 177.8564 176.2304 -2.0336 176.5398 -64.8089 58.085 9.1344 127.6435 -109.4505 -32.6104 142.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 350 A 331 A 566 350 1377.5200330080 32 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 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00211 0.00567 0.00725 0.00802 0.01030 0.01283 0.01338 0.01665 0.01865 0.02020 0.02154 0.02184 0.02197 0.02223 0.02247 0.02295 0.02340 0.02363 0.02403 0.02609 0.02831 0.02951 0.02969 0.03496 0.04313 0.04841 0.07642 0.08155 0.09262 0.11269 0.11616 0.15231 0.15963 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16072 0.16143 0.16177 0.19946 0.22001 0.22003 0.22193 0.22285 0.23512 0.23633 0.24911 0.24992 0.25000 0.25136 0.26023 0.27748 0.30870 0.31662 0.31728 0.31940 0.33311 0.33492 0.33867 0.34117 0.34442 0.34549 0.34562 0.34632 0.34682 0.34804 0.34805 0.34844 0.35136 0.36620 0.39263 0.40352 0.43549 0.43572 0.44046 0.47001 0.48559 0.52917 0.54548 0.57420 0.58609 0.59262 0.63480 0.97032 1.02393 1.08917 -9.55430973e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.61321 2.55109 2.06384 2.63758 2.05993 2.63714 2.06279 2.61337 2.05990 2.55136 2.06410 2.85729 2.81643 2.48841 2.80222 2.48229 2.80059 2.70460 2.70656 2.06288 2.05948 2.52612 2.07618 2.53153 2.67495 2.07163 2.08236 2.08518 4.37568 2.11274 2.27695 2.11339 2.27929 2.10738 2.17377 2.00202 2.07954 2.08470 2.11895 2.08143 2.10085 2.10090 2.07981 2.11910 2.08427 2.10707 2.17517 2.00094 2.11112 2.08868 2.08292 1.93756 2.27917 2.06412 1.93674 2.25963 2.08600 2.12420 2.12839 2.03036 2.08880 2.10783 2.08648 2.11766 2.14539 2.01994 1.76065 1.75683 2.03465 1.86351 1.94524 1.93544 1.89487 1.90116 1.92182 1.94513 2.20295 2.13501 1.95113 2.20854 2.12124 1.95890 2.92902 3.10774 0.00297 -3.14123 -3.13380 0.00519 -0.00646 -3.11473 3.13077 0.02249 0.00036 3.13938 -3.13858 0.00045 -0.00029 3.13807 -3.13931 -0.00096 -0.00311 3.13460 -3.14153 -0.00382 0.00653 3.11491 -3.13155 -0.02316 3.12813 0.01119 0.01931 -3.09763 -0.01813 3.07925 3.04715 -0.13866 0.05056 -3.02526 2.81112 -0.40250 -0.41136 2.65821 -0.02505 -3.12742 3.09542 -0.06073 -0.09362 3.03341 -3.05651 0.06174 3.04602 -0.07217 3.13710 0.01791 -0.01766 -3.13685 -3.06007 0.10277 -3.13449 -1.06785 1.07989 0.08278 2.10351 -2.00381 -0.54719 2.51593 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00005 0.00005 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00007 0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00004 -0.00000 0.00000 0.00003 0.00001 -0.00004 0.00008 -0.00001 -0.00001 -0.00002 -0.00031 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00003 -0.00013 0.00011 0.00001 -0.00001 -0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 -0.00006 0.00004 0.00004 0.00006 0.00007 -0.00004 -0.00003 0.00012 -0.00011 -0.00000 0.00063 -0.00037 -0.00046 -0.00001 -0.00000 -0.00004 -0.00004 -0.00002 -0.00007 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00008 -0.00000 0.00005 0.00004 0.00003 -0.00001 -0.00003 0.00003 0.00013 -0.00000 0.00011 0.00001 0.00003 -0.00079 -0.00065 -0.00082 -0.00068 -0.00005 -0.00014 -0.00002 0.00000 0.00010 0.00012 0.00005 0.00006 -0.00003 -0.00005 0.00002 0.00007 -0.00011 -0.00006 0.00067 0.00072 -0.00046 -0.00046 -0.00045 -0.00027 -0.00025 0.00003 0.00082 0.00098 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00005 0.00006 -0.00000 -0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00008 -0.00007 0.00003 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 -0.00007 0.00005 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00005 -0.00010 -0.00004 0.00004 0.00003 -0.00005 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00011 -0.00012 0.00032 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00007 -0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 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2.07981 2.11910 2.08427 2.10708 2.17515 2.00095 2.11112 2.08866 2.08293 1.93759 2.27917 2.06407 1.93675 2.25958 2.08604 2.12423 2.12837 2.03034 2.08892 2.10777 2.08643 2.11756 2.14545 2.01997 1.76065 1.75680 2.03464 1.86348 1.94526 1.93529 1.89487 1.90124 1.92191 1.94515 2.20297 2.13497 1.95126 2.20842 2.12122 1.95964 2.92853 3.10760 0.00300 -3.14121 -3.13385 0.00512 -0.00652 -3.11488 3.13078 0.02242 0.00037 3.13941 -3.13855 0.00048 -0.00033 3.13803 -3.13936 -0.00100 -0.00310 3.13459 -3.14152 -0.00383 0.00657 3.11503 -3.13149 -0.02303 3.12829 0.01141 0.01940 -3.09748 -0.01776 3.07956 3.04738 -0.13849 0.05037 -3.02532 2.81048 -0.40343 -0.41215 2.65713 -0.02539 -3.12771 3.09595 -0.06009 -0.09316 3.03398 -3.05621 0.06199 3.04594 -0.07219 3.13703 0.01802 -0.01771 -3.13672 -3.05939 0.10361 -3.13491 -1.06828 1.07947 0.08238 2.10303 -2.00389 -0.54627 2.51653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001326 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.686520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 20 21 16 17 18 19 22 23 24 25 26 32 28 31 30 32 1.3828 1.35 1.0921 1.3957 1.0901 1.3955 1.0916 1.3829 1.0901 1.3501 1.0923 1.512 1.4904 1.3168 1.4829 1.3136 1.482 1.4312 1.4323 1.0916 1.0898 1.3368 1.0987 1.3396 1.4155 1.0963 1.1019 1.1034 2.3155 1.118 1.2049 1.1184 1.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 27 27 27 29 29 29 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 29 29 20 27 27 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 28 31 31 30 32 32 29 120.7442 124.5481 114.7072 119.1487 119.4444 121.4067 119.2571 120.3699 120.3728 119.1644 121.4157 119.4197 120.7263 124.6281 114.6452 120.9582 119.6723 119.3422 111.0138 130.5868 118.2651 110.9671 129.4672 119.5193 121.7074 121.9477 116.3309 119.6793 120.7699 119.5464 121.3328 122.9217 115.7341 100.8781 100.659 116.5769 106.7714 111.4542 110.8926 108.5681 108.9283 110.1119 111.4479 126.2197 122.3271 111.7916 126.54 121.5384 112.2366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 23 25 32 1 -1 167.8205 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 12 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 20 20 21 21 18 18 18 18 22 22 23 23 23 32 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 13 13 12 12 19 22 19 22 23 23 24 25 26 29 29 29 25 0.17 -179.9792 -179.5538 0.2971 -0.3699 -178.4611 179.3796 1.2885 0.0204 179.8733 -179.8275 0.0255 -0.0164 179.7982 -179.8694 -0.0547 -0.178 179.5995 -179.9964 -0.2189 0.3739 178.4713 -179.4246 -1.3273 179.2286 0.6412 1.1063 -177.481 -1.0389 176.4277 174.589 -7.9444 2.8967 -173.3345 161.0652 -23.0614 -23.5693 152.3042 -1.4354 -179.1881 177.3547 -3.4796 -5.3639 173.8018 -175.125 3.5376 174.524 -4.1351 179.7426 1.0263 -1.0121 -179.7284 -175.3291 5.8881 -179.5932 -61.1834 61.873 4.7429 120.5224 -114.8099 -31.3516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0252579206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9577 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AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9645,-.8134,-.8912;-4.3097,-.5175,-1.014;-4.9342,.234,-.0173;-4.1869,.6689,1.0782;-2.8446,.3441,1.1499;-2.2588,-.3871,.1778;-5.9946,.4809,-.095;-2.3876,-1.3872,-1.6197;-4.8591,-.8726,-1.8859;-4.638,1.2604,1.8749;-2.1764,.6422,1.961;1.1475,-1.3391,-.3189;1.2081,-.6343,.9929;-.7813,-.6947,.2704;-.1212,2.1891,-.9901;-.4985,2.6808,-.0915;-.8055,1.9573,-1.8061;1.1742,1.8809,-1.1084;1.5631,1.3823,-2.0068;.0117,-.2502,1.3758;-.0924,-1.4197,-.7548;2.0726,2.1301,-.1464;3.4243,1.8422,-.4524;4.0112,2.096,.438;3.5683,.7724,-.6743;3.7754,2.4559,-1.2995;2.3725,-.3836,1.8747;2.0842,.2191,2.7711;2.2329,-1.8507,-1.1903;1.8568,-2.6117,-1.9184;3.4984,-.7734,1.6953;3.3781,-1.4728,-1.2077; 0.7114302 0.2285613 0.2163638 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 1 0.7623 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 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.01620 -0.01233 0.01704 -0.01237 0.01631 -0.03867 -0.00137 -0.00123 0.00058 0.00059 -0.00125 0.02697 0.02742 0.03970 0.00010 0.00059 0.00066 0.00730 -0.00061 -0.00899 -0.00353 0.01611 -0.00090 -0.00002 0.00023 0.00023 -0.01782 -0.00015 -0.01771 0.00012 0.02449 0.02590 18.21398 -13.86035 19.15666 -13.90907 18.33677 -12.49384 -6.10885 -5.51386 2.60181 2.61513 -5.58388 30.32457 30.82561 56.94430 0.10794 2.64980 2.93939 8.20976 -2.71091 -2.90358 -1.13917 -9.76730 -1.01068 -0.08635 1.02268 1.01030 -20.02939 -0.66925 -19.91074 0.54139 -14.84316 -15.70144 6.49920 -4.94572 6.83557 -4.96310 6.54302 -4.45811 -2.17979 -1.96748 0.92839 0.93314 -1.99247 10.82056 10.99934 20.31914 0.03852 0.94551 1.04885 2.92944 -0.96732 -1.03607 -0.40648 -3.48521 -0.36063 -0.03081 0.36492 0.36050 -7.14698 -0.23881 -7.10465 0.19318 -5.29641 -5.60266 6.07553 -4.62332 6.38997 -4.63957 6.11649 -4.16750 -2.03769 -1.83923 0.86787 0.87231 -1.86258 10.11519 10.28232 18.99457 0.03601 0.88388 0.98047 2.73848 -0.90426 -0.96853 -0.37999 -3.25802 -0.33713 -0.02880 0.34113 0.33700 -6.68108 -0.22324 -6.64151 0.18059 -4.95114 -5.23744 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 -0.036105 0.021806 -0.040136 0.022000 -0.036578 0.040037 0.007177 0.000702 0.002412 0.002535 0.000499 -0.115407 -0.109138 -0.084153 0.010810 0.000064 -0.000123 -0.026945 -0.004391 -0.053433 -0.074773 -0.060823 0.001636 0.001218 0.002424 0.000652 0.017207 -0.000431 0.015724 -0.001005 -0.111889 -0.082226 0.054129 -0.028200 0.060373 -0.028664 0.054729 -0.059600 -0.001601 -0.001934 -0.001193 -0.001556 -0.002127 0.163914 0.156172 0.121169 -0.014205 0.004285 0.000833 0.041182 0.001596 0.059239 0.099494 0.100147 0.000717 0.000583 0.000229 0.000304 -0.019813 -0.002634 -0.012182 -0.000609 0.167043 0.114845 -0.018024 0.006393 -0.020237 0.006664 -0.018151 0.019563 -0.005576 0.001231 -0.001220 -0.000980 0.001628 -0.048507 -0.047034 -0.037016 0.003395 -0.004349 -0.000710 -0.014236 0.002795 -0.005806 -0.024721 -0.039324 -0.002353 -0.001801 -0.002653 -0.000956 0.002607 0.003065 -0.003542 0.001615 -0.055153 -0.032618 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 0.020370 -0.011509 0.022338 -0.010611 0.020161 -0.020647 -0.001492 -0.000934 -0.001219 -0.000220 -0.000161 0.035289 0.054652 0.046612 -0.001046 -0.001381 -0.002067 0.007625 -0.000006 0.013586 0.029324 0.011692 0.002298 0.001816 0.002735 0.001421 -0.006396 0.001152 0.003168 -0.001804 0.083270 -0.111342 -0.010638 0.004675 -0.011981 0.006571 -0.011329 0.010740 0.000193 -0.000201 -0.000738 0.001214 0.001151 -0.021937 -0.023337 -0.024567 -0.000400 0.000080 0.000346 -0.003265 -0.002729 -0.019294 -0.005204 -0.005214 -0.001144 0.000448 -0.001845 -0.001157 0.006284 0.003752 -0.006350 -0.003285 -0.041699 0.071194 -0.053143 0.025525 -0.058274 0.025377 -0.053161 0.057111 -0.002713 0.002588 0.000389 0.000090 0.002362 -0.144330 -0.142115 -0.108008 0.007235 -0.000259 -0.003762 -0.030654 -0.002410 -0.073014 -0.093966 -0.064154 -0.000662 -0.000116 -0.000988 -0.000953 0.015325 0.002507 0.016315 0.004036 -0.157303 -0.160929 -0.0228 0.4716 0.8815 0.9826 -0.1518 0.1066 0.1841 0.8686 -0.46 -0.0462 -0.0404 0.0866 -6.197 -5.422 11.619 -2.211 -1.935 4.146 -2.067 -1.809 3.876 1 C 13 0.1845 0.87 -0.4573 0.2587 0.4059 0.8766 0.9482 -0.28 -0.1502 -0.0441 0.0196 0.0245 -5.912 2.629 3.283 -2.11 0.938 1.171 -1.972 0.877 1.095 2 C 13 0.039 0.4578 0.8882 0.9822 -0.1808 0.05 0.1835 0.8705 -0.4567 -0.0508 -0.0449 0.0957 -6.816 -6.019 12.836 -2.432 -2.148 4.58 -2.274 -2.008 4.282 3 C 13 0.1847 0.8699 -0.4573 -0.1876 0.488 0.8524 0.9647 -0.0716 0.2533 -0.0443 0.0197 0.0245 -5.939 2.65 3.289 -2.119 0.945 1.174 -1.981 0.884 1.097 4 C 13 0.1125 0.4453 0.8883 0.9765 -0.2149 -0.016 0.1838 0.8692 -0.459 -0.0462 -0.0408 0.0871 -6.204 -5.479 11.683 -2.214 -1.955 4.169 -2.069 -1.828 3.897 5 C 13 0.1716 0.8728 -0.4569 0.9851 -0.1467 0.0898 -0.0113 0.4655 0.885 -0.0936 0.0441 0.0495 -3.608 1.7 1.908 -1.288 0.607 0.681 -1.204 0.567 0.636 6 N 14 0.0363 0.4587 0.8879 0.181 0.8707 -0.4572 0.9828 -0.1773 0.0514 -0.007 -5.0E-4 0.0075 -3.719 -0.26 3.978 -1.327 -0.093 1.42 -1.24 -0.087 1.327 7 H 1 0.1701 0.8679 -0.4667 0.942 -0.0042 0.3356 -0.2893 0.4967 0.8183 -0.0035 6.0E-4 0.0029 -1.872 0.339 1.533 -0.668 0.121 0.547 -0.624 0.113 0.511 8 H 1 0.1701 0.8592 -0.4825 0.3078 0.4188 0.8543 0.9361 -0.2939 -0.1932 -0.0017 -0.0013 0.0029 -0.882 -0.691 1.573 -0.315 -0.247 0.561 -0.294 -0.23 0.525 9 H 1 0.1734 0.8828 -0.4366 -0.2434 0.468 0.8496 0.9543 -0.041 0.296 -0.0016 -0.0013 0.0029 -0.877 -0.682 1.559 -0.313 -0.243 0.556 -0.292 -0.227 0.52 10 H 1 0.1706 0.8754 -0.4522 0.9203 -0.3056 -0.2444 0.3522 0.3745 0.8578 -0.0034 2.0E-4 0.0031 -1.803 0.132 1.671 -0.643 0.047 0.596 -0.601 0.044 0.557 11 H 1 0.6381 0.2807 0.717 0.7613 -0.3692 -0.5329 0.1151 0.8859 -0.4493 -0.1245 -0.1172 0.2417 -16.711 -15.722 32.434 -5.963 -5.61 11.573 -5.574 -5.244 10.819 12 C 13 0.6585 -0.4388 -0.6114 0.7336 0.1932 0.6515 0.1677 0.8776 -0.4492 -0.1239 -0.1155 0.2394 -16.624 -15.495 32.119 -5.932 -5.529 11.461 -5.545 -5.168 10.714 13 C 13 0.9442 -0.0403 0.3269 -0.2681 0.4822 0.834 0.1913 0.8751 -0.4445 -0.0946 -0.0916 0.1862 -16.205 -15.677 31.883 -5.782 -5.594 11.376 -5.406 -5.229 10.635 14 B 11 0.0308 0.9413 -0.3362 0.1453 0.3286 0.9332 0.9889 -0.0776 -0.1267 -0.0168 0.0059 0.0109 -2.258 0.789 1.469 -0.806 0.282 0.524 -0.753 0.263 0.49 15 C 13 -0.0092 0.0285 0.9996 0.9583 0.2857 7.0E-4 -0.2855 0.9579 -0.03 -0.0044 -3.0E-4 0.0047 -2.325 -0.186 2.51 -0.829 -0.066 0.896 -0.775 -0.062 0.837 16 H 1 0.2806 0.6549 0.7017 0.8871 0.1023 -0.4501 -0.3666 0.7488 -0.5522 -0.0041 -5.0E-4 0.0046 -2.178 -0.286 2.465 -0.777 -0.102 0.879 -0.727 -0.095 0.822 17 H 1 -0.5871 0.3815 0.714 0.8033 0.1656 0.572 0.0999 0.9094 -0.4037 -0.0279 -0.0277 0.0556 -3.748 -3.717 7.465 -1.337 -1.326 2.664 -1.25 -1.24 2.49 18 C 13 0.931 0.1196 0.345 -0.2836 0.8318 0.477 -0.2299 -0.542 0.8083 -0.0054 2.0E-4 0.0052 -2.883 0.115 2.768 -1.029 0.041 0.988 -0.962 0.038 0.923 19 H 1 0.7613 0.2669 0.5909 0.6345 -0.4944 -0.5942 0.1335 0.8273 -0.5457 -0.0636 -0.046 0.1096 -2.455 -1.772 4.227 -0.876 -0.632 1.508 -0.819 -0.591 1.41 20 N 14 0.7567 -0.3865 -0.5273 0.6421 0.2874 0.7108 0.1232 0.8764 -0.4656 -0.0861 -0.0674 0.1535 -3.322 -2.6 5.921 -1.185 -0.928 2.113 -1.108 -0.867 1.975 21 N 14 0.2132 0.3416 0.9154 0.9746 -0.1398 -0.1748 0.0683 0.9294 -0.3627 -0.0645 -0.0616 0.126 4.666 4.455 -9.12 1.665 1.59 -3.254 1.556 1.486 -3.042 22 O 17 0.2461 0.0224 0.969 -0.599 0.7895 0.1339 0.762 0.6133 -0.2077 -0.0027 -0.0011 0.0038 -0.357 -0.153 0.51 -0.127 -0.055 0.182 -0.119 -0.051 0.17 23 C 13 -0.2647 0.2319 0.936 -0.5829 0.7347 -0.3469 0.7682 0.6375 0.0593 -0.002 -8.0E-4 0.0028 -1.044 -0.428 1.472 -0.373 -0.153 0.525 -0.348 -0.143 0.491 24 H 1 0.2893 0.0442 0.9562 -0.5209 0.8454 0.1185 0.8031 0.5323 -0.2676 -0.0033 -0.0016 0.0049 -1.738 -0.851 2.589 -0.62 -0.304 0.924 -0.58 -0.284 0.863 25 H 1 0.3429 0.2031 0.9172 -0.6346 0.7699 0.0667 0.6926 0.6049 -0.3929 -0.0016 -9.0E-4 0.0025 -0.854 -0.507 1.36 -0.305 -0.181 0.485 -0.285 -0.169 0.454 26 H 1 0.1819 0.8711 -0.4561 -0.2722 0.4903 0.8279 0.9449 -0.0265 0.3263 -0.0292 0.0096 0.0196 -3.915 1.29 2.624 -1.397 0.46 0.936 -1.306 0.43 0.875 27 C 13 0.2019 0.8747 -0.4406 0.84 -0.386 -0.3813 0.5036 0.2931 0.8127 -0.0036 -0.0027 0.0063 -1.937 -1.421 3.358 -0.691 -0.507 1.198 -0.646 -0.474 1.12 28 H 1 -0.1532 0.7747 -0.6135 0.3244 0.6259 0.7093 0.9334 -0.0903 -0.3471 -0.0257 0.008 0.0178 -3.453 1.067 2.386 -1.232 0.381 0.851 -1.152 0.356 0.796 29 C 13 0.3834 -0.6228 0.682 0.8104 0.5811 0.0752 -0.4431 0.5239 0.7275 -0.0039 -0.0026 0.0065 -2.09 -1.389 3.48 -0.746 -0.496 1.242 -0.697 -0.463 1.161 30 H 1 -0.4074 0.5049 0.761 0.8822 0.0021 0.4709 0.2362 0.8632 -0.4463 -0.1372 -0.134 0.2712 9.928 9.693 -19.621 3.543 3.459 -7.001 3.312 3.233 -6.545 31 O 17 -4.54722246e+00 6.29625560e-01 -4.93819690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 7 1 1 1 1 1 6 6 5 6 1 1 6 1 7 7 8 6 1 1 1 6 1 6 1 8 8 0.000002294 -0.000004990 0.000001485 0.000001668 0.000000286 -0.000002539 -0.000001121 -0.000001960 0.000004664 -0.000005942 -0.000001179 -0.000000847 0.000008716 -0.000001942 -0.000010739 -0.000001018 -0.000001572 -0.000000509 0.000000166 -0.000001707 -0.000001717 0.000001867 0.000000853 -0.000000443 0.000001423 -0.000000408 -0.000001339 -0.000000050 -0.000001394 -0.000000876 -0.000003297 0.000000457 0.000000979 -0.000004138 -0.000011373 -0.000011391 -0.000004772 0.000003280 0.000003395 -0.000725981 -0.004580781 0.001918518 0.000745805 0.004594903 -0.001921377 -0.000004707 -0.000002677 -0.000001391 -0.000002690 0.000005294 0.000001326 -0.000006770 -0.000003851 0.000000431 -0.000000071 0.000001022 0.000001260 0.000001853 -0.000008722 -0.000005039 -0.000005053 -0.000001196 0.000009539 -0.000005348 0.000003075 0.000003803 0.000009859 0.000000749 -0.000000940 -0.000002070 -0.000000710 0.000001016 -0.000002055 0.000000474 0.000002599 -0.000003851 0.000001010 0.000001374 0.000009914 0.000002959 -0.000000284 -0.000001963 0.000000915 0.000001053 0.000003497 0.000005596 0.000003635 0.000002188 -0.000001547 0.000000503 -0.000008376 0.000002444 0.000000915 0.000000022 0.000002695 0.000002935 0.004594903 0.000725674 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7632 0.7629 0.7626 0.7629 0.7628 0.7628 0.7627 0.7628 0.7629 0.7629 0.7629 0.7629 0.7629 0.7629 0.7629 0.7629 0.7629 0.7630 0.7630 0.7630 0.7630 open 1 1 1 -878.901529493495 -878.901540281857 -0.000010788362 -878.901541214561 -0.000000932704 -878.901541271407 -0.000000056846 -878.901541308469 -0.000000037061 -878.901541313069 -0.000000004601 -878.901541314470 -0.000000001400 -878.901541314912 -0.000000000442 -878.901541315074 -0.000000000163 -878.901541315105 -0.000000000031 -878.901541315119 -0.000000000014 -878.901541315118 0.000000000001 -878.901541315 12 0.7630 8.705254032232e+02 -4.783664463426e+03 1.665954942674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610322 LenY= 1572487381 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. 0.7630 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.01695 -0.01275 0.01753 -0.01277 0.01702 -0.03981 -0.00140 -0.00128 0.00060 0.00061 -0.00129 0.03090 0.02999 0.03938 -0.00000 0.00019 0.00032 0.00262 -0.00015 -0.01141 -0.00815 0.01125 -0.00053 -0.00001 0.00013 0.00014 -0.01869 -0.00015 -0.01893 0.00015 0.02533 0.02705 19.05489 -14.33317 19.70487 -14.35833 19.12910 -12.86350 -6.27150 -5.71350 2.70363 2.70978 -5.76359 34.73423 33.71648 56.47911 -0.00039 0.87156 1.44125 2.94953 -0.67157 -3.68565 -2.63398 -6.82022 -0.59638 -0.03529 0.58401 0.63536 -21.01612 -0.66212 -21.28249 0.65086 -15.35487 -16.39801 6.79926 -5.11443 7.03119 -5.12341 6.82574 -4.59002 -2.23783 -2.03872 0.96472 0.96692 -2.05659 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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)|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)|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) 0 2-A -878.9015413 0.762989 0. 0.75015 6.934E-9 1.813E-5 10.7934275,-7.7776904,-3.0157371,5.0882842,-2.2796968,1.9340806 C01 [X(C12H13B1N3O3)] -4.5746975 0.4514725 -0.3834221 -0.000002178 -0.000000286 -0.000009690 0.000002069 -0.000003189 0.000001430 -0.000001058 0.000001504 -0.000002046 -0.000002612 0.000000217 -0.000001360 0.000004525 -0.000006242 -0.000007457 0.000007299 0.000005193 0.000003900 -0.000000382 -0.000002523 -0.000002104 0.000002424 -0.000000113 0.000000685 0.000001600 -0.000000239 -0.000002789 -0.000001051 0.000000745 -0.000003252 -0.000002250 0.000004081 -0.000002350 -0.000006527 0.000008817 0.000049761 0.000013992 0.000008100 -0.000020413 -0.000014381 0.000020924 0.000025866 -0.000041340 0.000011469 -0.000011364 0.000011898 -0.000001209 0.000003884 0.000009381 -0.000006147 -0.000006878 0.000054836 0.000019505 0.000052561 -0.000005752 -0.000005918 -0.000006785 -0.000003351 -0.000021725 0.000009025 0.000005089 -0.000007455 -0.000030709 -0.000079257 0.000001207 -0.000030255 0.000069861 -0.000013831 -0.000015472 -0.000005689 -0.000005392 0.000000809 0.000007336 0.000001767 0.000006996 -0.000017588 0.000001824 0.000004841 -0.000022585 -0.000004339 -0.000008611 -0.000002522 -0.000001669 0.000004978 -0.000002775 -0.000030993 -0.000029451 0.000011320 0.000003117 0.000009431 0.000014106 0.000008235 0.000003927 -0.000004437 0.000014562 0.000012892 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9605,-.8953,-.8725;-4.3148,-.6362,-.9781;-4.9498,.0856,.0338;-4.2037,.5286,1.1267;-2.8521,.2412,1.1811;-2.2561,-.4618,.1944;-6.0175,.3033,-.0303;-2.3753,-1.444,-1.6135;-4.863,-.9965,-1.8486;-4.663,1.0978,1.935;-2.1841,.5485,1.9888;1.1704,-1.311,-.348;1.2247,-.6202,.9715;-.7696,-.7285,.2684;-.2042,2.1874,-.9641;-.5859,2.6577,-.0558;-.8901,1.9459,-1.7758;1.098,1.9174,-1.0991;1.4914,1.4406,-2.0073;.022,-.2746,1.371;-.0713,-1.4216,-.7723;1.999,2.1807,-.1433;3.3551,1.9347,-.4663;3.9438,2.1947,.4211;3.5268,.8722,-.7025;3.6799,2.5681,-1.3095;2.3908,-.347,1.8444;2.0949,.2368,2.7509;2.2606,-1.7815,-1.2363;1.8986,-2.5443,-1.9697;3.5253,-.7026,1.649;3.3945,-1.3711,-1.2608; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 90 C1[X(C12H13BN3O3)] 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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9605,-.8953,-.8725;-4.3148,-.6362,-.9781;-4.9498,.0856,.0338;-4.2037,.5286,1.1267;-2.8521,.2412,1.1811;-2.2561,-.4618,.1944;-6.0175,.3033,-.0303;-2.3753,-1.444,-1.6135;-4.863,-.9965,-1.8486;-4.663,1.0978,1.935;-2.1841,.5485,1.9888;1.1704,-1.311,-.348;1.2247,-.6202,.9715;-.7696,-.7285,.2684;-.2042,2.1874,-.9641;-.5859,2.6577,-.0558;-.8901,1.9459,-1.7758;1.098,1.9174,-1.0991;1.4914,1.4406,-2.0073;.022,-.2746,1.371;-.0713,-1.4216,-.7723;1.999,2.1807,-.1433;3.3551,1.9347,-.4663;3.9438,2.1947,.4211;3.5268,.8722,-.7025;3.6799,2.5681,-1.3095;2.3908,-.347,1.8444;2.0949,.2368,2.7509;2.2606,-1.7815,-1.2363;1.8985,-2.5443,-1.9697;3.5253,-.7026,1.649;3.3945,-1.3711,-1.2608; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_OMe.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 14 14 15 15 15 18 18 22 23 23 23 25 27 27 29 29 2 6 8 3 9 4 7 5 10 6 11 14 13 21 29 20 27 20 21 16 17 18 19 22 23 24 25 26 32 28 31 30 32 1.3828 1.35 1.0921 1.3957 1.0901 1.3955 1.0916 1.3829 1.0901 1.3501 1.0923 1.512 1.4904 1.3168 1.4829 1.3136 1.482 1.4312 1.4323 1.0916 1.0898 1.3368 1.0987 1.3396 1.4155 1.0963 1.1019 1.1034 2.3155 1.118 1.2049 1.1184 1.2061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 13 13 21 12 12 20 6 6 20 16 16 17 15 15 19 13 12 18 22 22 22 24 24 25 13 13 28 12 12 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 20 21 22 23 23 23 23 23 23 27 27 27 29 29 29 32 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 14 14 21 29 29 20 27 27 20 21 21 17 18 18 19 22 22 14 14 23 24 25 26 25 26 26 28 31 31 30 32 32 29 120.7442 124.5481 114.7072 119.1487 119.4444 121.4067 119.2571 120.3699 120.3728 119.1644 121.4157 119.4197 120.7263 124.6281 114.6452 120.9582 119.6723 119.3422 111.0138 130.5868 118.2651 110.9671 129.4672 119.5193 121.7074 121.9477 116.3309 119.6793 120.7699 119.5464 121.3328 122.9217 115.7341 100.8781 100.659 116.5769 106.7714 111.4542 110.8926 108.5681 108.9283 110.1119 111.4479 126.2197 122.3271 111.7916 126.54 121.5384 112.2366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 23 23 25 25 32 32 1 1 -1 -2 167.8205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0606 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 5 5 21 21 29 29 13 29 13 13 21 21 12 27 12 12 20 20 6 21 6 20 16 16 17 17 15 19 18 18 18 22 24 26 12 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 22 22 22 23 23 23 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 13 13 13 13 21 21 29 29 29 29 20 20 27 27 27 27 20 20 21 21 18 18 18 18 22 22 23 23 23 32 32 32 32 32 3 9 3 9 5 14 5 14 4 7 4 7 5 10 5 10 6 11 6 11 1 14 1 14 20 21 20 21 20 27 20 27 14 14 30 32 30 32 14 14 28 31 28 31 13 13 12 12 19 22 19 22 23 23 24 25 26 29 29 29 25 25 0.17 -179.9792 -179.5538 0.2971 -0.3699 -178.4611 179.3796 1.2885 0.0204 179.8733 -179.8275 0.0255 -0.0164 179.7982 -179.8694 -0.0547 -0.178 179.5995 -179.9964 -0.2189 0.3739 178.4713 -179.4246 -1.3273 179.2286 0.6412 1.1063 -177.481 -1.0389 176.4277 174.589 -7.9444 2.8967 -173.3345 161.0652 -23.0614 -23.5693 152.3042 -1.4354 -179.1881 177.3547 -3.4796 -5.3639 173.8018 -175.125 3.5376 174.524 -4.1351 179.7426 1.0263 -1.0121 -179.7284 -175.3291 5.8881 -179.5932 -61.1834 61.873 4.7429 120.5224 -114.8099 -31.3516 144.1519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00232 0.00357 0.00421 0.00539 0.00619 0.00747 0.01113 0.01365 0.01505 0.01730 0.01792 0.01817 0.02042 0.02368 0.02530 0.02596 0.02624 0.02737 0.02762 0.03098 0.03106 0.03173 0.03846 0.04158 0.04783 0.05241 0.07484 0.07593 0.07793 0.09099 0.09559 0.09916 0.10195 0.10540 0.10745 0.11220 0.11741 0.12221 0.12589 0.13452 0.13795 0.14417 0.14829 0.16037 0.16703 0.18181 0.18882 0.19542 0.20125 0.20858 0.21262 0.21487 0.21565 0.21801 0.22920 0.26858 0.29829 0.29904 0.30145 0.30810 0.30934 0.31374 0.33279 0.33379 0.33829 0.35216 0.35406 0.36500 0.36762 0.36839 0.36891 0.36994 0.37110 0.37134 0.37192 0.37246 0.39582 0.44676 0.44958 0.49355 0.49848 0.50553 0.51802 0.55406 0.63279 0.65283 0.87086 0.91608 1.01941 Angle between quadratic step and forces= 73.48 degrees. 1 2 0.00076021 0.00000046 0.00000039 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 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 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 2.61321 2.55109 2.06384 2.63758 2.05993 2.63714 2.06279 2.61337 2.05990 2.55136 2.06410 2.85729 2.81643 2.48841 2.80222 2.48229 2.80059 2.70460 2.70656 2.06288 2.05948 2.52612 2.07618 2.53153 2.67495 2.07163 2.08236 2.08518 4.37568 2.11274 2.27695 2.11339 2.27929 2.10738 2.17377 2.00202 2.07954 2.08470 2.11895 2.08143 2.10085 2.10090 2.07981 2.11910 2.08427 2.10707 2.17517 2.00094 2.11112 2.08868 2.08292 1.93756 2.27917 2.06412 1.93674 2.25963 2.08600 2.12420 2.12839 2.03036 2.08880 2.10783 2.08648 2.11766 2.14539 2.01994 1.76065 1.75683 2.03465 1.86351 1.94524 1.93544 1.89487 1.90116 1.92182 1.94513 2.20295 2.13501 1.95113 2.20854 2.12124 1.95890 2.92902 3.10774 0.00297 -3.14123 -3.13380 0.00519 -0.00646 -3.11473 3.13077 0.02249 0.00036 3.13938 -3.13858 0.00045 -0.00029 3.13807 -3.13931 -0.00096 -0.00311 3.13460 -3.14153 -0.00382 0.00653 3.11491 -3.13155 -0.02316 3.12813 0.01119 0.01931 -3.09763 -0.01813 3.07925 3.04715 -0.13866 0.05056 -3.02526 2.81112 -0.40250 -0.41136 2.65821 -0.02505 -3.12742 3.09542 -0.06073 -0.09362 3.03341 -3.05651 0.06174 3.04602 -0.07217 3.13710 0.01791 -0.01766 -3.13685 -3.06007 0.10277 -3.13449 -1.06785 1.07989 0.08278 2.10351 -2.00381 -0.54719 2.51593 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00005 0.00005 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00004 -0.00008 -0.00001 0.00009 0.00004 -0.00005 -0.00006 0.00012 0.00000 -0.00000 0.00006 0.00003 -0.00016 0.00021 -0.00002 -0.00002 -0.00004 -0.00077 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00012 -0.00009 0.00007 -0.00005 -0.00002 0.00017 -0.00008 -0.00009 -0.00016 0.00010 0.00006 0.00002 -0.00005 0.00002 -0.00006 -0.00000 -0.00019 -0.00002 0.00014 0.00015 -0.00009 0.00013 -0.00004 0.00017 -0.00017 0.00000 0.00041 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00010 -0.00009 -0.00007 -0.00005 0.00004 0.00005 0.00007 0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00002 -0.00005 -0.00000 -0.00003 0.00009 0.00008 0.00012 0.00011 0.00013 0.00022 0.00014 0.00023 0.00029 0.00037 0.00038 0.00046 -0.00005 -0.00013 -0.00104 -0.00106 -0.00095 -0.00096 -0.00036 -0.00044 0.00143 0.00163 0.00152 0.00172 0.00045 0.00036 -0.00027 -0.00019 -0.00004 0.00004 0.00004 0.00011 0.00071 0.00078 -0.00019 -0.00026 -0.00021 -0.00005 -0.00011 0.00015 0.00060 0.00060 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00004 -0.00008 -0.00001 0.00009 0.00004 -0.00005 -0.00006 0.00012 0.00000 -0.00000 0.00006 0.00003 -0.00016 0.00021 -0.00002 -0.00002 -0.00004 -0.00077 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00002 0.00012 -0.00009 0.00007 -0.00005 -0.00002 0.00017 -0.00008 -0.00009 -0.00016 0.00010 0.00006 0.00002 -0.00005 0.00002 -0.00006 -0.00000 -0.00019 -0.00002 0.00014 0.00015 -0.00009 0.00013 -0.00004 0.00017 -0.00017 0.00000 0.00041 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00010 -0.00009 -0.00007 -0.00005 0.00004 0.00005 0.00007 0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00002 -0.00005 -0.00000 -0.00003 0.00009 0.00008 0.00012 0.00011 0.00013 0.00022 0.00014 0.00023 0.00029 0.00037 0.00038 0.00046 -0.00005 -0.00013 -0.00104 -0.00106 -0.00095 -0.00096 -0.00036 -0.00044 0.00143 0.00163 0.00152 0.00172 0.00045 0.00036 -0.00027 -0.00019 -0.00004 0.00004 0.00004 0.00011 0.00071 0.00078 -0.00019 -0.00026 -0.00021 -0.00005 -0.00011 0.00015 0.00060 0.00060 2.61320 2.55110 2.06384 2.63759 2.05993 2.63713 2.06279 2.61337 2.05990 2.55134 2.06410 2.85725 2.81635 2.48840 2.80231 2.48234 2.80054 2.70454 2.70668 2.06288 2.05948 2.52618 2.07621 2.53137 2.67516 2.07161 2.08234 2.08514 4.37491 2.11275 2.27697 2.11335 2.27928 2.10738 2.17380 2.00200 2.07954 2.08469 2.11894 2.08143 2.10085 2.10091 2.07981 2.11911 2.08427 2.10708 2.17515 2.00096 2.11112 2.08866 2.08293 1.93762 2.27914 2.06409 1.93672 2.25975 2.08591 2.12427 2.12834 2.03033 2.08897 2.10776 2.08639 2.11749 2.14548 2.02001 1.76067 1.75678 2.03467 1.86345 1.94524 1.93525 1.89485 1.90129 1.92196 1.94505 2.20308 2.13497 1.95130 2.20837 2.12125 1.95931 2.92898 3.10773 0.00300 -3.14122 -3.13381 0.00516 -0.00656 -3.11482 3.13070 0.02243 0.00040 3.13943 -3.13851 0.00052 -0.00034 3.13801 -3.13937 -0.00102 -0.00312 3.13456 -3.14153 -0.00385 0.00662 3.11499 -3.13143 -0.02306 3.12826 0.01141 0.01945 -3.09739 -0.01784 3.07962 3.04754 -0.13819 0.05051 -3.02539 2.81007 -0.40355 -0.41231 2.65725 -0.02542 -3.12786 3.09686 -0.05910 -0.09210 3.03513 -3.05606 0.06210 3.04574 -0.07236 3.13706 0.01795 -0.01762 -3.13674 -3.05936 0.10355 -3.13468 -1.06811 1.07968 0.08273 2.10340 -2.00366 -0.54659 2.51652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003408 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.747979e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 350 A 331 A 331 566 350 68 67 1368.3068364418 32 32 32 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 -0.0242602279 0.000000 1.382849 0.000000 2.395958 1.395749 0.000000 2.751350 2.408206 1.395513 0.000000 2.349564 2.751602 2.396019 1.382934 0.000000 1.349978 2.375577 2.753433 2.375566 1.350123 0.000000 3.389844 2.163388 1.091582 2.163205 3.389897 3.845015 0.000000 1.092139 2.194988 3.417810 3.839734 3.298046 2.061001 4.338837 0.000000 2.140684 1.090067 2.173030 3.407881 3.841220 3.354997 2.515703 2.538544 0.000000 3.840947 3.407961 2.172899 1.090054 2.140485 3.354867 2.515652 4.928153 4.329237 0.000000 3.297651 3.840029 3.418384 2.195971 1.092273 2.060531 4.339579 4.121144 4.928458 2.539562 0.000000 4.184776 5.562317 6.289101 5.868566 4.574668 3.571585 7.373799 3.767103 6.225152 6.711407 4.491270 0.000000 4.581727 5.872574 6.285059 5.550834 4.172066 3.570018 7.369294 4.507897 6.719753 6.208474 3.744487 1.490389 0.000000 2.475796 3.759044 4.265148 3.756312 2.471781 1.512015 5.356691 2.575266 4.616226 4.612057 2.567349 2.117315 2.117413 0.000000 4.136292 4.986939 5.285208 4.808199 3.924336 3.545509 6.181944 4.280525 5.711781 5.428858 3.914777 3.808993 3.697412 3.215769 0.000000 4.350878 5.060169 5.066322 4.361241 3.536289 3.547365 5.920080 4.738458 5.904403 4.797923 3.344235 4.349813 3.883072 3.406651 1.091629 0.000000 3.629761 4.362538 4.818288 4.627434 3.936794 3.397755 5.659972 3.704567 4.944408 5.359476 4.218950 4.110007 4.313353 3.368348 1.089831 1.886140 0.000000 4.943133 5.986126 6.419844 5.915315 4.859190 4.310889 7.374182 4.860855 6.677335 6.562505 4.709696 3.315469 3.277582 3.515510 1.336767 2.114635 2.100359 0.000000 5.154038 6.251732 6.891367 6.564165 5.519965 4.744517 7.847706 4.840197 6.807618 7.316845 5.502208 3.229167 3.631891 3.872454 2.126370 3.099149 2.445585 1.098668 0.000000 3.783412 4.945402 5.161108 4.308350 2.926204 2.570856 6.226880 4.002774 5.894991 4.914397 2.434441 2.312533 1.313572 1.431215 3.400810 3.317263 3.957950 3.473329 4.063713 0.000000 2.938510 4.320478 5.169275 4.948427 3.783322 2.574752 6.235682 2.452883 4.929481 5.895856 3.996200 1.316811 2.315765 1.432251 3.616602 4.173649 3.608037 3.552928 3.487017 2.432729 0.000000 5.881422 6.963920 7.259960 6.543444 5.389726 5.020286 8.234270 5.868155 7.751836 7.062236 4.970831 3.594581 3.112461 4.037143 2.351188 2.630001 3.326784 1.339627 2.068762 3.497226 4.202244 0.000000 6.932615 8.105447 8.522917 7.851776 6.641595 6.137209 9.523540 6.750507 8.834038 8.411701 6.215491 3.914322 3.623980 4.964449 3.602831 4.027690 4.442612 2.344158 2.468171 4.400716 4.806112 1.415521 0.000000 7.674109 8.841745 9.148484 8.346033 7.111829 6.748897 10.149399 7.570445 9.638280 8.807546 6.536028 4.535835 3.952211 5.548423 4.373251 4.578217 5.315614 3.238303 3.532715 4.730794 5.533831 2.025102 1.096262 0.000000 6.725954 7.990086 8.544773 7.951399 6.681001 6.002151 9.584872 6.405438 8.671493 8.606976 6.321588 3.231832 3.213819 4.686573 3.964727 4.529936 4.670596 2.673758 2.483618 4.230569 4.267619 2.087819 1.101935 1.784765 0.000000 7.502092 8.619277 9.079557 8.499761 7.367766 6.832130 10.040221 7.270127 9.272459 9.071536 7.024562 4.719067 4.625538 5.758067 3.918009 4.447073 4.635711 2.670929 2.558812 5.352201 5.502504 2.082135 1.103432 1.790010 1.807766 0.000000 6.026492 7.281107 7.572924 6.690947 5.317257 4.932445 8.639254 5.989689 8.165647 7.200767 4.663945 2.688039 1.482008 3.552096 4.587451 4.636745 5.397005 3.932267 4.340456 2.416647 3.750194 3.239415 3.387567 3.301189 3.043584 4.484029 0.000000 6.322042 7.466716 7.552063 6.511219 5.190106 5.094610 8.576217 6.469649 8.431470 6.861242 4.357560 3.585215 2.158243 3.911530 4.784565 4.574427 5.685316 4.317467 4.945040 2.542151 4.455997 3.487789 3.849880 3.560863 3.792036 4.943064 1.118014 0.000000 5.308255 6.679333 7.555680 7.259990 6.006161 4.918218 8.621337 4.663410 7.192797 8.141457 5.965381 1.482872 2.701090 3.543328 4.679923 5.403909 4.910351 3.879736 3.401096 3.752289 2.404636 4.118503 3.949808 4.624977 2.988342 4.575841 3.400848 4.471987 0.000000 5.247261 6.574921 7.604601 7.501213 6.344644 5.126527 8.633314 4.427554 6.937499 8.459632 6.473292 2.163545 3.578621 3.927533 5.274676 6.074210 5.289273 4.615819 4.005761 4.453394 2.564029 5.066687 4.943982 5.688313 3.991132 5.453897 4.429202 5.482394 1.118360 0.000000 6.961379 8.268770 8.663542 7.843848 6.463766 5.966419 9.741510 6.783120 9.093032 8.388750 5.854755 3.147035 2.399668 4.511420 5.393499 5.576728 6.183857 4.506464 4.700868 3.540212 4.394894 3.722309 3.385153 3.174484 2.830077 4.412950 1.204908 2.035311 3.329952 4.374110 0.000000 6.384642 7.749386 8.568839 8.187921 6.897955 5.905403 9.638669 5.781031 8.286876 9.012877 6.735434 2.404883 3.202303 4.482349 5.069749 5.790233 5.443001 4.014313 3.476276 4.416108 3.500393 3.976384 3.400193 3.980650 2.315510 3.949809 3.420332 4.513063 1.206148 2.028957 2.988459 0.000000 C12H13BN3O3(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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9645,-.8134,-.8912;-4.3097,-.5175,-1.014;-4.9342,.234,-.0173;-4.1869,.6689,1.0782;-2.8446,.3441,1.1499;-2.2588,-.3871,.1778;-5.9946,.4809,-.095;-2.3876,-1.3872,-1.6197;-4.8591,-.8726,-1.8859;-4.638,1.2604,1.8749;-2.1764,.6422,1.961;1.1475,-1.3391,-.3189;1.2081,-.6343,.9929;-.7813,-.6947,.2704;-.1212,2.1891,-.9901;-.4985,2.6808,-.0915;-.8055,1.9573,-1.8061;1.1742,1.8809,-1.1084;1.5631,1.3823,-2.0068;.0117,-.2502,1.3758;-.0924,-1.4197,-.7548;2.0726,2.1301,-.1464;3.4243,1.8422,-.4524;4.0112,2.096,.438;3.5683,.7724,-.6743;3.7754,2.4559,-1.2995;2.3725,-.3836,1.8747;2.0842,.2191,2.7711;2.2329,-1.8507,-1.1903;1.8568,-2.6117,-1.9184;3.4984,-.7734,1.6953;3.3781,-1.4728,-1.2077; 0.7114302 0.2285613 0.2163638 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= 348 348 348 348 348 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -878.901541315122 -878.901541315 1 0.7630 8.705254030584e+02 -4.783664464142e+03 1.665954943555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572610322 LenY= 1572487381 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. 0.7630 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9642 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.59D-14 1.01D-09 XBig12= 3.61D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.59D-14 1.01D-09 XBig12= 5.81D+01 2.35D+00. 96 vectors produced by pass 2 Test12= 3.59D-14 1.01D-09 XBig12= 2.69D+00 3.08D-01. 96 vectors produced by pass 3 Test12= 3.59D-14 1.01D-09 XBig12= 7.03D-02 5.10D-02. 96 vectors produced by pass 4 Test12= 3.59D-14 1.01D-09 XBig12= 1.13D-03 5.77D-03. 96 vectors produced by pass 5 Test12= 3.59D-14 1.01D-09 XBig12= 1.37D-05 5.88D-04. 96 vectors produced by pass 6 Test12= 3.59D-14 1.01D-09 XBig12= 1.24D-07 3.19D-05. 75 vectors produced by pass 7 Test12= 3.59D-14 1.01D-09 XBig12= 1.27D-09 3.35D-06. 30 vectors produced by pass 8 Test12= 3.59D-14 1.01D-09 XBig12= 9.26D-12 2.22D-07. 3 vectors produced by pass 9 Test12= 3.59D-14 1.01D-09 XBig12= 7.53D-14 2.43D-08. 1 vectors produced by pass 10 Test12= 3.59D-14 1.01D-09 XBig12= 8.25D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 781 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.605 -26.484 118.935 8.773 24.869 142.708 292.565 -25.875 135.943 8.022 32.640 169.978 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 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.01695 -0.01275 0.01753 -0.01277 0.01702 -0.03981 -0.00140 -0.00128 0.00060 0.00061 -0.00129 0.03090 0.02999 0.03938 -0.00000 0.00019 0.00032 0.00262 -0.00015 -0.01141 -0.00815 0.01125 -0.00053 -0.00001 0.00013 0.00014 -0.01869 -0.00015 -0.01893 0.00015 0.02533 0.02705 19.05501 -14.33329 19.70500 -14.35845 19.12922 -12.86354 -6.27154 -5.71354 2.70366 2.70981 -5.76363 34.73424 33.71646 56.47913 -0.00034 0.87155 1.44123 2.94948 -0.67155 -3.68566 -2.63398 -6.82021 -0.59639 -0.03529 0.58401 0.63536 -21.01614 -0.66211 -21.28248 0.65086 -15.35488 -16.39799 6.79930 -5.11448 7.03123 -5.12345 6.82578 -4.59003 -2.23784 -2.03873 0.96473 0.96693 -2.05661 12.39404 12.03087 20.15316 -0.00012 0.31099 0.51427 1.05245 -0.23963 -1.31514 -0.93987 -2.43362 -0.21281 -0.01259 0.20839 0.22671 -7.49908 -0.23626 -7.59412 0.23224 -5.47900 -5.85121 6.35607 -4.78107 6.57288 -4.78946 6.38082 -4.29082 -2.09196 -1.90583 0.90185 0.90390 -1.92254 11.58609 11.24660 18.83941 -0.00011 0.29072 0.48074 0.98384 -0.22401 -1.22940 -0.87860 -2.27498 -0.19893 -0.01177 0.19481 0.21193 -7.01023 -0.22086 -7.09907 0.21710 -5.12184 -5.46978 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 -0.035263 0.021199 -0.038501 0.021414 -0.035204 0.038979 0.007180 0.000379 0.002339 0.002558 0.000375 -0.130029 -0.119475 -0.085590 0.003254 -0.000802 -0.000985 -0.009494 -0.002723 -0.046826 -0.060911 -0.033123 0.001025 0.000860 0.001893 0.000383 0.018403 -0.000329 0.016627 -0.001208 -0.112403 -0.082581 0.049235 -0.025827 0.054494 -0.026235 0.050120 -0.055049 -0.001706 -0.001455 -0.001040 -0.001574 -0.002118 0.173527 0.158228 0.117257 -0.002780 0.003737 0.001259 0.013623 0.001482 0.046514 0.073499 0.054532 0.001005 0.000772 0.000341 0.000496 -0.019149 -0.002452 -0.012847 -0.000542 0.159761 0.106927 -0.013972 0.004628 -0.015993 0.004821 -0.014915 0.016070 -0.005474 0.001077 -0.001299 -0.000984 0.001742 -0.043499 -0.038753 -0.031667 -0.000473 -0.002935 -0.000274 -0.004130 0.001241 0.000312 -0.012588 -0.021409 -0.002030 -0.001632 -0.002234 -0.000880 0.000746 0.002780 -0.003780 0.001750 -0.047358 -0.024346 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 0.025804 -0.014326 0.027673 -0.013372 0.026235 -0.028703 -0.001938 -0.001053 -0.001457 -0.000356 -0.000186 0.025355 0.047068 0.049514 -0.001744 -0.000830 -0.001345 0.006862 0.000742 0.001821 0.011135 0.014168 0.002261 0.001807 0.002802 0.001340 -0.006305 0.001389 0.004197 -0.001806 0.090076 -0.119166 -0.015223 0.006843 -0.016506 0.008768 -0.016018 0.016840 0.000250 -0.000256 -0.000682 0.001306 0.001346 -0.018379 -0.021140 -0.027881 0.000655 0.000200 0.000441 -0.003765 -0.001817 -0.012911 0.004283 -0.005877 -0.000871 0.000345 -0.001738 -0.000819 0.006678 0.003851 -0.007357 -0.003380 -0.049095 0.081825 -0.057520 0.027405 -0.062090 0.027194 -0.056895 0.062376 -0.002972 0.002904 0.000427 0.000039 0.002418 -0.164852 -0.158713 -0.117078 0.002331 -0.000651 -0.003145 -0.014060 -0.003004 -0.063109 -0.077327 -0.037323 -0.000674 -0.000080 -0.000870 -0.000796 0.017832 0.002854 0.017571 0.004228 -0.168492 -0.172613 -0.0061 0.5103 0.86 0.9727 -0.1964 0.1235 0.2319 0.8372 -0.4952 -0.048 -0.0424 0.0904 -6.441 -5.69 12.131 -2.298 -2.03 4.329 -2.148 -1.898 4.047 1 C 13 0.2302 0.8411 -0.4894 0.2707 0.4277 0.8624 0.9347 -0.331 -0.1292 -0.0457 0.0204 0.0253 -6.131 2.733 3.398 -2.188 0.975 1.213 -2.045 0.912 1.134 2 C 13 0.0532 0.4921 0.8689 0.9719 -0.2254 0.0682 0.2294 0.8409 -0.4902 -0.0522 -0.0461 0.0982 -7.0 -6.183 13.183 -2.498 -2.206 4.704 -2.335 -2.062 4.397 3 C 13 0.2311 0.8399 -0.4911 -0.17 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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)|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) 0 2-A -878.9015413 0.762989 0. 0.75015 1.685E-9 1.813E-5 0.2443668 0.2635871 -878.6379542 -878.6370101 -878.7080557 10.793426,-7.7776898,-3.0157362,5.0882825,-2.2796959,1.9340814 C01 [X(C12H13B1N3O3)] -4.5746967 0.4514729 -0.3834222 -0.2953367 -0.0570993 -0.1895243 -0.0919791 0.0984519 0.0105731 -0.3600529 0.033841 0.0111067 0.117021 0.1279343 0.2794958 0.0217672 -0.1267231 -0.02928 0.1345479 0.0152319 -0.0340516 -0.2417655 0.011831 0.0170845 0.0456704 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0.000014126 0.000008228 0.000003930 -0.000004514 0.000014548 0.000012895 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9605,-.8953,-.8725;-4.3148,-.6362,-.9781;-4.9498,.0856,.0338;-4.2037,.5286,1.1267;-2.8521,.2412,1.1811;-2.2561,-.4618,.1944;-6.0175,.3033,-.0303;-2.3753,-1.444,-1.6135;-4.863,-.9965,-1.8486;-4.663,1.0978,1.935;-2.1841,.5485,1.9888;1.1704,-1.311,-.348;1.2247,-.6202,.9715;-.7696,-.7285,.2684;-.2042,2.1874,-.9641;-.5859,2.6577,-.0558;-.8901,1.9459,-1.7758;1.098,1.9174,-1.0991;1.4914,1.4406,-2.0073;.022,-.2746,1.371;-.0713,-1.4216,-.7723;1.999,2.1807,-.1433;3.3551,1.9347,-.4663;3.9438,2.1947,.4211;3.5268,.8722,-.7025;3.6799,2.5681,-1.3095;2.3908,-.347,1.8444;2.0949,.2368,2.7509;2.2606,-1.7815,-1.2363;1.8986,-2.5443,-1.9697;3.5253,-.7026,1.649;3.3945,-1.3711,-1.2608; Gaussian 16 26-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C12H13BN3O3)] 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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9605,-.8953,-.8725;-4.3148,-.6362,-.9781;-4.9498,.0856,.0338;-4.2037,.5286,1.1267;-2.8521,.2412,1.1811;-2.2561,-.4618,.1944;-6.0175,.3033,-.0303;-2.3753,-1.444,-1.6135;-4.863,-.9965,-1.8486;-4.663,1.0978,1.935;-2.1841,.5485,1.9888;1.1704,-1.311,-.348;1.2247,-.6202,.9715;-.7696,-.7285,.2684;-.2042,2.1874,-.9641;-.5859,2.6577,-.0558;-.8901,1.9459,-1.7758;1.098,1.9174,-1.0991;1.4914,1.4406,-2.0073;.022,-.2746,1.371;-.0713,-1.4216,-.7723;1.999,2.1807,-.1433;3.3551,1.9347,-.4663;3.9438,2.1947,.4211;3.5268,.8722,-.7025;3.6799,2.5681,-1.3095;2.3908,-.347,1.8444;2.0949,.2368,2.7509;2.2606,-1.7815,-1.2363;1.8985,-2.5443,-1.9697;3.5253,-.7026,1.649;3.3945,-1.3711,-1.2608; chk=4_adduct_OMe.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 12 12 12 12 12 14 1 1 1 1 1 12 12 11 12 1 1 12 1 14 14 16 12 1 1 1 12 1 12 1 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 0 0 0 0 0 2 1 1 1 1 1 0 0 3 0 1 1 0 1 2 2 0 0 1 1 1 0 1 0 1 0 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4_adduct_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 879 A 771 A 771 1190 879 68 67 1368.3068364418 32 32 32 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 -0.0242602279 0.000000 1.382849 0.000000 2.395958 1.395749 0.000000 2.751350 2.408206 1.395513 0.000000 2.349564 2.751602 2.396019 1.382934 0.000000 1.349978 2.375577 2.753433 2.375566 1.350123 0.000000 3.389844 2.163388 1.091582 2.163205 3.389897 3.845015 0.000000 1.092139 2.194988 3.417810 3.839734 3.298046 2.061001 4.338837 0.000000 2.140684 1.090067 2.173030 3.407881 3.841220 3.354997 2.515703 2.538544 0.000000 3.840947 3.407961 2.172899 1.090054 2.140485 3.354867 2.515652 4.928153 4.329237 0.000000 3.297651 3.840029 3.418384 2.195971 1.092273 2.060531 4.339579 4.121144 4.928458 2.539562 0.000000 4.184776 5.562317 6.289101 5.868566 4.574668 3.571585 7.373799 3.767103 6.225152 6.711407 4.491270 0.000000 4.581727 5.872574 6.285059 5.550834 4.172066 3.570018 7.369294 4.507897 6.719753 6.208474 3.744487 1.490389 0.000000 2.475796 3.759044 4.265148 3.756312 2.471781 1.512015 5.356691 2.575266 4.616226 4.612057 2.567349 2.117315 2.117413 0.000000 4.136292 4.986939 5.285208 4.808199 3.924336 3.545509 6.181944 4.280525 5.711781 5.428858 3.914777 3.808993 3.697412 3.215769 0.000000 4.350878 5.060169 5.066322 4.361241 3.536289 3.547365 5.920080 4.738458 5.904403 4.797923 3.344235 4.349813 3.883072 3.406651 1.091629 0.000000 3.629761 4.362538 4.818288 4.627434 3.936794 3.397755 5.659972 3.704567 4.944408 5.359476 4.218950 4.110007 4.313353 3.368348 1.089831 1.886140 0.000000 4.943133 5.986126 6.419844 5.915315 4.859190 4.310889 7.374182 4.860855 6.677335 6.562505 4.709696 3.315469 3.277582 3.515510 1.336767 2.114635 2.100359 0.000000 5.154038 6.251732 6.891367 6.564165 5.519965 4.744517 7.847706 4.840197 6.807618 7.316845 5.502208 3.229167 3.631891 3.872454 2.126370 3.099149 2.445585 1.098668 0.000000 3.783412 4.945402 5.161108 4.308350 2.926204 2.570856 6.226880 4.002774 5.894991 4.914397 2.434441 2.312533 1.313572 1.431215 3.400810 3.317263 3.957950 3.473329 4.063713 0.000000 2.938510 4.320478 5.169275 4.948427 3.783322 2.574752 6.235682 2.452883 4.929481 5.895856 3.996200 1.316811 2.315765 1.432251 3.616602 4.173649 3.608037 3.552928 3.487017 2.432729 0.000000 5.881422 6.963920 7.259960 6.543444 5.389726 5.020286 8.234270 5.868155 7.751836 7.062236 4.970831 3.594581 3.112461 4.037143 2.351188 2.630001 3.326784 1.339627 2.068762 3.497226 4.202244 0.000000 6.932615 8.105447 8.522917 7.851776 6.641595 6.137209 9.523540 6.750507 8.834038 8.411701 6.215491 3.914322 3.623980 4.964449 3.602831 4.027690 4.442612 2.344158 2.468171 4.400716 4.806112 1.415521 0.000000 7.674109 8.841745 9.148484 8.346033 7.111829 6.748897 10.149399 7.570445 9.638280 8.807546 6.536028 4.535835 3.952211 5.548423 4.373251 4.578217 5.315614 3.238303 3.532715 4.730794 5.533831 2.025102 1.096262 0.000000 6.725954 7.990086 8.544773 7.951399 6.681001 6.002151 9.584872 6.405438 8.671493 8.606976 6.321588 3.231832 3.213819 4.686573 3.964727 4.529936 4.670596 2.673758 2.483618 4.230569 4.267619 2.087819 1.101935 1.784765 0.000000 7.502092 8.619277 9.079557 8.499761 7.367766 6.832130 10.040221 7.270127 9.272459 9.071536 7.024562 4.719067 4.625538 5.758067 3.918009 4.447073 4.635711 2.670929 2.558812 5.352201 5.502504 2.082135 1.103432 1.790010 1.807766 0.000000 6.026492 7.281107 7.572924 6.690947 5.317257 4.932445 8.639254 5.989689 8.165647 7.200767 4.663945 2.688039 1.482008 3.552096 4.587451 4.636745 5.397005 3.932267 4.340456 2.416647 3.750194 3.239415 3.387567 3.301189 3.043584 4.484029 0.000000 6.322042 7.466716 7.552063 6.511219 5.190106 5.094610 8.576217 6.469649 8.431470 6.861242 4.357560 3.585215 2.158243 3.911530 4.784565 4.574427 5.685316 4.317467 4.945040 2.542151 4.455997 3.487789 3.849880 3.560863 3.792036 4.943064 1.118014 0.000000 5.308255 6.679333 7.555680 7.259990 6.006161 4.918218 8.621337 4.663410 7.192797 8.141457 5.965381 1.482872 2.701090 3.543328 4.679923 5.403909 4.910351 3.879736 3.401096 3.752289 2.404636 4.118503 3.949808 4.624977 2.988342 4.575841 3.400848 4.471987 0.000000 5.247261 6.574921 7.604601 7.501213 6.344644 5.126527 8.633314 4.427554 6.937499 8.459632 6.473292 2.163545 3.578621 3.927533 5.274676 6.074210 5.289273 4.615819 4.005761 4.453394 2.564029 5.066687 4.943982 5.688313 3.991132 5.453897 4.429202 5.482394 1.118360 0.000000 6.961379 8.268770 8.663542 7.843848 6.463766 5.966419 9.741510 6.783120 9.093032 8.388750 5.854755 3.147035 2.399668 4.511420 5.393499 5.576728 6.183857 4.506464 4.700868 3.540212 4.394894 3.722309 3.385153 3.174484 2.830077 4.412950 1.204908 2.035311 3.329952 4.374110 0.000000 6.384642 7.749386 8.568839 8.187921 6.897955 5.905403 9.638669 5.781031 8.286876 9.012877 6.735434 2.404883 3.202303 4.482349 5.069749 5.790233 5.443001 4.014313 3.476276 4.416108 3.500393 3.976384 3.400193 3.980650 2.315510 3.949809 3.420332 4.513063 1.206148 2.028957 2.988459 0.000000 C12H13BN3O3(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 0 244.9577 AuxInfo=1/0/N:3,2,4,1,5,27,29,13,12,14,20,21,6,31,32;15,23,18,22/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,15.1;1.3,3.3/rA:32nC3C3C3C3C3NHHHHHC3C3BC3HHC3HN2N2OCHHHC3HC3HO1O1/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;s12;s6;;s15;s15;s15;s18;s13s14;s12s14;s18;s22;s23;s23;s23;s13;s27;s12;s29;s27;s29;/rC:-2.9645,-.8134,-.8912;-4.3097,-.5175,-1.014;-4.9342,.234,-.0173;-4.1869,.6689,1.0782;-2.8446,.3441,1.1499;-2.2588,-.3871,.1778;-5.9946,.4809,-.095;-2.3876,-1.3872,-1.6197;-4.8591,-.8726,-1.8859;-4.638,1.2604,1.8749;-2.1764,.6422,1.961;1.1475,-1.3391,-.3189;1.2081,-.6343,.9929;-.7813,-.6947,.2704;-.1212,2.1891,-.9901;-.4985,2.6808,-.0915;-.8055,1.9573,-1.8061;1.1742,1.8809,-1.1084;1.5631,1.3823,-2.0068;.0117,-.2502,1.3758;-.0924,-1.4197,-.7548;2.0726,2.1301,-.1464;3.4243,1.8422,-.4524;4.0112,2.096,.438;3.5683,.7724,-.6743;3.7754,2.4559,-1.2995;2.3725,-.3836,1.8747;2.0842,.2191,2.7711;2.2329,-1.8507,-1.1903;1.8568,-2.6117,-1.9184;3.4984,-.7734,1.6953;3.3781,-1.4728,-1.2077; 0.7114302 0.2285613 0.2163638 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= 869 866 866 866 869 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -879.421689061315 -879.531517082243 -0.109828020928 -879.870765756779 -0.339248674535 -879.871756742172 -0.000990985393 -879.871810222026 -0.000053479854 -879.871832210187 -0.000021988161 -879.871834992628 -0.000002782441 -879.871836583782 -0.000001591154 -879.871837522999 -0.000000939217 -879.871838163165 -0.000000640165 -879.871838329362 -0.000000166197 -879.871838382928 -0.000000053566 -879.871838408990 -0.000000026062 -879.871838416029 -0.000000007039 -879.871838417454 -0.000000001425 -879.871838417522 -0.000000000068 -879.871838418 16 0.7621 8.755632880763e+02 -4.790367341443e+03 1.666649638735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571299944 LenY= 1570526424 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. 0.7621 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 C C C C C N H H H H H C C B C H H C H N N O C H H H C H C H O O 13 13 13 13 13 14 1 1 1 1 1 13 13 11 13 1 1 13 1 14 14 17 13 1 1 1 13 1 13 1 17 17 0.00576 -0.00597 0.00588 -0.00598 0.00578 -0.02255 -0.00126 -0.00114 0.00053 0.00053 -0.00115 0.00517 0.00557 0.00964 0.00068 0.00018 0.00032 0.00062 -0.00018 -0.00847 -0.00705 0.00657 -0.00039 -0.00001 0.00012 0.00013 -0.01244 -0.00019 -0.01269 0.00007 0.00809 0.00922 6.47281 -6.71576 6.61386 -6.71748 6.50200 -7.28621 -5.64786 -5.10606 2.37245 2.37571 -5.13897 5.80791 6.26325 13.82785 0.76567 0.79923 1.41312 0.69905 -0.81917 -2.73746 -2.27646 -3.98496 -0.44387 -0.03503 0.51938 0.57785 -13.98024 -0.87062 -14.26518 0.30024 -4.90194 -5.58629 2.30966 -2.39635 2.35999 -2.39696 2.32008 -2.59990 -2.01530 -1.82197 0.84655 0.84771 -1.83371 2.07241 2.23488 4.93412 0.27321 0.28519 0.50424 0.24944 -0.29230 -0.97679 -0.81230 -1.42193 -0.15838 -0.01250 0.18533 0.20619 -4.98850 -0.31066 -5.09017 0.10713 -1.74914 -1.99333 2.15910 -2.24014 2.20615 -2.24071 2.16883 -2.43042 -1.88392 -1.70320 0.79136 0.79245 -1.71417 1.93731 2.08919 4.61247 0.25540 0.26659 0.47137 0.23318 -0.27324 -0.91312 -0.75935 -1.32924 -0.14806 -0.01169 0.17325 0.19275 -4.66331 -0.29041 -4.75835 0.10015 -1.63511 -1.86339 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 -0.032887 0.019782 -0.036511 0.019937 -0.032812 0.039096 0.006452 0.000649 0.002223 0.002409 0.000559 -0.136737 -0.127470 -0.087573 0.003512 -0.000772 -0.000912 -0.009802 -0.002840 -0.055875 -0.070282 -0.035388 0.000985 0.000854 0.001945 0.000375 0.018125 -0.000530 0.016117 -0.001388 -0.121468 -0.086983 0.045787 -0.024138 0.051514 -0.024427 0.046869 -0.054687 -0.001395 -0.001565 -0.001059 -0.001513 -0.001998 0.180762 0.167970 0.119493 -0.003128 0.003665 0.001144 0.013897 0.001605 0.056317 0.083560 0.058325 0.001012 0.000806 0.000288 0.000512 -0.018961 -0.002450 -0.012796 -0.000478 0.174004 0.118673 -0.012901 0.004356 -0.015003 0.004490 -0.014057 0.015592 -0.005057 0.000916 -0.001164 -0.000895 0.001439 -0.044025 -0.040500 -0.031920 -0.000384 -0.002894 -0.000231 -0.004096 0.001235 -0.000441 -0.013278 -0.022938 -0.001997 -0.001660 -0.002233 -0.000887 0.000836 0.002980 -0.003321 0.001866 -0.052537 -0.031690 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 0.024247 -0.013273 0.026165 -0.012560 0.024467 -0.028665 -0.001682 -0.000840 -0.001344 -0.000406 -0.000483 0.027035 0.049546 0.050576 -0.001725 -0.000905 -0.001406 0.006811 0.000725 0.004523 0.013696 0.014673 0.002310 0.001852 0.002890 0.001363 -0.005623 0.001413 0.003730 -0.001805 0.099013 -0.128899 -0.013991 0.006550 -0.015588 0.008019 -0.015281 0.016783 0.000174 0.000184 -0.000534 0.001157 0.000876 -0.019110 -0.022818 -0.028284 0.000641 0.000231 0.000480 -0.003766 -0.001748 -0.014908 0.002976 -0.006084 -0.000898 0.000342 -0.001816 -0.000831 0.006566 0.003852 -0.007066 -0.003324 -0.054020 0.086135 -0.053881 0.025555 -0.058594 0.025406 -0.053055 0.061643 -0.002909 0.002632 0.000470 0.000141 0.002319 -0.173387 -0.168693 -0.118597 0.002567 -0.000627 -0.003070 -0.014479 -0.003132 -0.075199 -0.089640 -0.039707 -0.000697 -0.000106 -0.000930 -0.000807 0.017929 0.003058 0.017513 0.004369 -0.181587 -0.181555 -0.0626 0.522 0.8507 0.9707 -0.1663 0.1735 0.232 0.8366 -0.4963 -0.0449 -0.0395 0.0845 -6.03 -5.306 11.336 -2.151 -1.893 4.045 -2.011 -1.77 3.781 1 C 13 0.2302 0.8411 -0.4894 0.236 0.4397 0.8666 0.9441 -0.315 -0.0973 -0.0426 0.0191 0.0235 -5.722 2.564 3.158 -2.042 0.915 1.127 -1.909 0.855 1.053 2 C 13 0.053 0.4921 0.8689 0.9719 -0.2252 0.0682 0.2292 0.8409 -0.4902 -0.0491 -0.0437 0.0928 -6.594 -5.86 12.453 -2.353 -2.091 4.444 -2.199 -1.955 4.154 3 C 13 0.2311 0.8399 -0.4911 -0.1344 0.5275 0.8389 0.9636 -0.1279 0.2348 -0.0427 0.0192 0.0236 -5.735 2.574 3.161 -2.046 0.918 1.128 -1.913 0.858 1.054 4 C 13 0.1775 0.4565 0.8718 0.9548 -0.2945 -0.0402 0.2384 0.8396 -0.4881 -0.0449 -0.0397 0.0847 -6.032 -5.329 11.361 -2.152 -1.902 4.054 -2.012 -1.778 3.79 5 C 13 0.2346 0.8404 -0.4885 0.9718 -0.2154 0.0962 0.0244 0.4973 0.8672 -0.0985 0.0471 0.0514 -3.8 1.817 1.983 -1.356 0.648 0.708 -1.267 0.606 0.661 6 N 14 0.0515 0.4929 0.8686 0.2272 0.8411 -0.4908 0.9725 -0.2226 0.0686 -0.0067 -2.0E-4 0.0068 -3.574 -0.081 3.654 -1.275 -0.029 1.304 -1.192 -0.027 1.219 7 H 1 0.1966 0.8332 -0.5169 0.9681 -0.0815 0.2368 -0.1552 0.547 0.8227 -0.0034 8.0E-4 0.0026 -1.812 0.408 1.404 -0.647 0.146 0.501 -0.604 0.136 0.468 8 H 1 0.2137 0.829 -0.5167 0.3127 0.4431 0.8402 0.9255 -0.3411 -0.1645 -0.0017 -0.0011 0.0028 -0.906 -0.595 1.501 -0.323 -0.212 0.536 -0.302 -0.198 0.501 9 H 1 0.2165 0.8579 -0.4661 -0.2157 0.5076 0.8341 0.9522 -0.08 0.2949 -0.0017 -0.0011 0.0028 -0.903 -0.592 1.495 -0.322 -0.211 0.533 -0.301 -0.197 0.499 10 H 1 0.2097 0.8641 -0.4575 0.9422 -0.3036 -0.1415 0.2612 0.4014 0.8779 -0.0033 6.0E-4 0.0028 -1.783 0.311 1.472 -0.636 0.111 0.525 -0.595 0.104 0.491 11 H 1 0.7523 0.2613 0.6048 0.654 -0.4065 -0.638 0.0791 0.8755 -0.4767 -0.1427 -0.1349 0.2776 -19.15 -18.102 37.252 -6.833 -6.459 13.293 -6.388 -6.038 12.426 12 C 13 0.7155 -0.4217 -0.557 0.6853 0.2687 0.6769 0.1358 0.866 -0.4813 -0.1389 -0.1306 0.2695 -18.64 -17.522 36.162 -6.651 -6.252 12.904 -6.218 -5.845 12.062 13 C 13 0.9628 -0.083 0.2572 -0.1818 0.5051 0.8437 0.2 0.8591 -0.4712 -0.0995 -0.0968 0.1963 -17.035 -16.577 33.612 -6.078 -5.915 11.994 -5.682 -5.53 11.212 14 B 11 0.2071 0.8448 -0.4933 0.1129 0.4802 0.8698 0.9718 -0.2359 0.0041 -0.0051 0.0011 0.0039 -0.678 0.15 0.528 -0.242 0.053 0.188 -0.226 0.05 0.176 15 C 13 -0.0699 0.0845 0.994 0.9786 0.1992 0.0518 -0.1937 0.9763 -0.0966 -0.003 -9.0E-4 0.0039 -1.581 -0.504 2.085 -0.564 -0.18 0.744 -0.527 -0.168 0.695 16 H 1 0.2951 0.6458 0.7041 0.9149 0.0214 -0.4031 -0.2754 0.7632 -0.5846 -0.0028 -0.0012 0.004 -1.518 -0.617 2.135 -0.542 -0.22 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-06-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-879.8718384 S2=0.762083 S2-1=0. S2A=0.75013 RMSD=8.433e-09 Dipole=-4.7327223,0.4637095,-0.3227967 Quadrupole=11.1162718,-7.9458792,-3.1703925,5.2155572,-2.1107967,2.3613598 PG=C01 [X(C12H13B1N3O3)] 0 -2.960540486 -0.8952974417 -0.8724841948 0 -4.3147803388 -0.636166636 -0.9781068052 0 -4.949783381 0.0856439175 0.0337612716 0 -4.2037081666 0.5286426227 1.1267296675 0 -2.8520682481 0.2412012764 1.1810628668 0 -2.2561037773 -0.4617824286 0.1944158024 0 -6.017532095 0.3032682194 -0.0302949419 0 -2.3753042729 -1.4440131004 -1.6135492788 0 -4.8630147002 -0.9965358012 -1.848635117 0 -4.6629970707 1.0977988866 1.9350201424 0 -2.1841296473 0.5485288805 1.9888183545 0 1.1703741336 -1.3110328081 -0.3480261725 0 1.2247230355 -0.6201742579 0.9714507183 0 -0.7696329163 -0.7284586457 0.2684164194 0 -0.2042379328 2.1874491677 -0.9640533687 0 -0.5858518796 2.6577418493 -0.055841566 0 -0.8901437821 1.9459405696 -1.775803861 0 1.0979970488 1.917442207 -1.099053824 0 1.4914331703 1.4405706913 -2.0072789645 0 0.0220417223 -0.2746365018 1.3709924216 0 -0.0712845413 -1.4216200144 -0.7723434271 0 1.999048009 2.1807312484 -0.1433410899 0 3.3550890856 1.9347241788 -0.4663486699 0 3.9438469206 2.1946887262 0.4211043369 0 3.5268024377 0.8721673158 -0.7024608674 0 3.6799069515 2.5680604309 -1.3095212816 0 2.3907609825 -0.3469597671 1.8444088118 0 2.0949357209 0.2367783218 2.7508818106 0 2.2605585813 -1.7814705278 -1.2363366193 0 1.8985500221 -2.5442710515 -1.9696946762 0 3.5252746323 -0.7026239082 1.6489990205 0 3.3944937822 -1.3711216195 -1.2607939183