Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 50 51 266 (5D, 7F) def2SVP 78 78 C1[X(C10H14BN2O)] C1[X(C10H14BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 174.93079999999998 0 2 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.388,2.062,-.7534;-.9119,.8006,1.2998;-1.6633,2.314,-.3235;.0203,2.5136,-1.6663;-1.97,1.5742,.9009;-.9531,.1756,2.1997;-2.3904,2.9767,-.8121;-2.935,1.6655,1.4193;.2085,.9562,.1995;-.253,-.7557,-1.1676;.4539,-1.4383,-.6871;.0961,-.2894,-2.0909;-1.5939,-1.072,-1.1086;-2.3544,-.4962,-1.6501;-2.0572,-1.9204,-.1456;-3.3634,-1.6786,.2774;-4.0902,-1.7838,-.5551;-3.6121,-2.4262,1.0456;-3.464,-.665,.704;1.773,.6712,.4799;3.4211,-.5945,-.538;3.0752,-1.2381,.587;4.2246,-.8513,-1.2315;3.5345,-2.1345,1.0087;2.0291,-.5721,1.2591;2.6367,.5648,-.7297;1.1923,-1.147,1.3619;2.0949,.525,-1.5921; /usr/local/CompChem/Gaussian/g16/g16 Output=31_OMe_TS.log chk=31_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 5 9 9 10 10 10 11 12 13 13 15 16 16 16 20 20 21 21 21 22 22 25 26 3 4 9 5 6 9 5 7 8 10 20 11 12 13 27 28 14 15 16 17 18 19 25 26 22 23 26 24 25 27 28 1.3693 1.0972 1.5769 1.3702 1.0963 1.578 1.463 1.0985 1.0992 2.2389 1.6148 1.0939 1.0916 1.3789 2.1973 2.2152 1.0968 1.3646 1.3942 1.1101 1.1004 1.1043 1.4895 1.4901 1.3415 1.092 1.4128 1.092 1.4105 1.0205 1.0193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 9 11 11 12 10 10 10 10 14 13 15 15 15 17 17 18 9 9 25 22 22 23 21 21 24 20 20 22 20 20 21 11 12 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 28 4 9 9 6 9 9 5 7 7 3 8 8 2 10 20 10 20 20 11 12 13 12 13 13 27 28 14 15 15 16 17 18 19 18 19 19 25 26 26 23 26 26 24 25 25 22 27 27 21 28 28 25 26 122.1452 106.9521 130.5907 122.1298 106.8337 130.9329 111.4083 126.0024 122.5888 111.5471 125.9829 122.4621 102.8262 95.1177 126.5243 101.7725 123.3259 99.8325 94.3377 97.1185 110.4702 115.5516 117.8054 116.4369 122.9633 104.7879 122.1862 120.1967 116.0652 115.1107 111.6799 107.7973 111.2058 108.1333 108.4907 109.4692 113.8786 115.6735 105.3908 127.5527 111.3642 121.0201 127.5352 111.3648 121.0367 105.8059 112.4532 112.9633 105.6809 112.4273 112.2033 104.8514 133.1946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 1 2 2 2 20 20 20 1 1 2 2 10 10 9 12 13 9 11 13 9 9 11 11 12 12 10 10 10 14 13 13 13 9 9 26 26 9 9 25 25 23 23 26 26 22 22 23 23 21 21 24 24 20 22 20 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 26 26 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 13 13 13 27 28 15 15 16 16 16 25 25 25 25 26 26 26 26 22 22 22 22 26 26 26 26 25 25 25 25 27 27 28 28 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 27 27 27 28 28 28 14 15 14 15 14 15 25 26 16 16 17 18 19 22 27 22 27 21 28 21 28 24 25 24 25 20 28 20 28 20 27 20 27 11 11 12 12 178.9954 -0.7679 4.7808 -174.9825 -6.427 96.898 -156.8607 -179.9737 -76.6487 29.5926 179.84 0.8483 -3.4862 177.5222 5.9211 -92.1788 157.5904 -177.8079 84.0922 -26.1386 -0.8616 178.1714 178.9112 -2.0559 161.3014 44.8527 -76.8513 -94.4378 149.1135 27.4095 32.8409 -83.6078 154.6882 -170.9191 -48.5861 44.2369 166.5698 -66.9725 55.3604 20.9759 120.9973 -94.9054 48.4594 -49.8311 165.5688 79.5865 -85.6449 -173.6673 21.1012 -29.8843 164.8842 -89.6245 -3.4753 148.9986 -17.105 61.2374 179.8816 -60.1166 133.7935 10.0333 5.9664 -117.7938 -132.769 -10.0524 -6.0301 116.6864 -0.124 176.9754 -177.2304 -0.1309 3.9986 -118.8606 -173.3246 63.8161 -3.8001 119.6388 173.5157 -63.0454 53.379 -66.3035 -31.4156 87.5492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 280 A 266 A 448 280 849.4678149781 28 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. saddle point Step number 41 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03340 0.00013 0.00074 0.00268 0.00383 0.00745 0.00768 0.00845 0.01080 0.01099 0.01329 0.01348 0.01420 0.01498 0.01528 0.01601 0.01809 0.01906 0.02167 0.02330 0.02932 0.03328 0.03437 0.03697 0.04092 0.04316 0.04667 0.05220 0.05590 0.07137 0.08547 0.08739 0.08870 0.09315 0.09604 0.10413 0.10514 0.10872 0.11162 0.11871 0.12624 0.13677 0.13843 0.18726 0.19014 0.19290 0.19832 0.20474 0.21043 0.22385 0.22796 0.23028 0.24007 0.27095 0.29898 0.32161 0.33042 0.33656 0.33730 0.34635 0.34892 0.34913 0.35116 0.35437 0.35593 0.35805 0.36768 0.36876 0.38968 0.39174 0.40189 0.40494 0.42731 0.46185 0.46684 0.51274 0.53308 0.56948 2.782142502e-10 -6.34896471e-08 Linear search 1 2 0.00047741 0.00000017 0.00000009 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.56859 2.07052 2.98653 2.57049 2.06888 2.98463 2.78118 2.07009 2.07097 4.12583 2.91699 2.06738 2.06312 2.60302 5.89779 6.03267 2.07158 2.53881 2.65359 2.08840 2.07394 2.08430 2.56972 2.56952 2.56254 2.05055 2.61220 2.05056 2.61155 1.91068 1.91026 2.12951 1.85188 2.29932 2.13004 1.85086 2.30065 1.95230 2.19460 2.13625 1.95406 2.19363 2.13540 1.81158 1.77995 2.15258 1.82335 2.14405 1.67580 1.72891 1.68969 1.83488 2.02703 2.04198 2.04841 2.01977 1.93829 2.12921 2.10138 2.03815 2.02530 1.94403 1.87437 1.93350 1.89707 1.90474 1.90941 2.23342 2.23480 1.81248 2.28021 1.85842 2.14455 2.28006 1.85889 2.14423 1.94746 2.12848 2.20705 1.94751 2.12900 2.20606 1.33165 1.45834 3.13446 -0.01634 0.06018 -3.09063 -0.08252 1.80889 -2.63234 3.13557 -1.25620 0.58576 -3.13274 0.02335 -0.04575 3.11034 0.07684 -1.78210 2.63037 -3.12686 1.29738 -0.57333 -0.00981 3.11785 3.14064 -0.01489 2.99323 0.93501 -1.17314 -1.40760 2.81736 0.70922 0.79479 -1.26343 2.91161 2.85585 -0.37389 0.41505 -2.81469 -1.53164 1.52181 -0.01051 1.77395 -1.96880 0.46034 -1.34794 2.39709 1.38051 -1.57339 -3.00530 0.32399 -0.47232 2.85697 -1.19378 0.63457 2.74033 -0.22306 1.00087 3.07616 -1.12276 3.07558 -0.08561 0.00545 3.12744 -3.07574 0.10104 -0.00569 -3.11210 -0.00099 3.13694 -3.13829 -0.00036 0.00389 3.10841 -3.13383 -0.02931 -0.00327 -3.12419 3.13501 0.01410 0.96732 -2.19693 -0.88580 2.29644 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00004 0.00006 0.00001 0.00021 -0.00015 -0.00016 0.00012 -0.00007 0.00002 -0.00043 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00009 -0.00008 -0.00043 0.00021 -0.00002 -0.00002 -0.00006 -0.00006 0.00007 0.00009 0.00003 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00001 -0.00006 -0.00004 0.00002 -0.00005 0.00002 0.00005 0.00002 0.00004 -0.00045 -0.00058 -0.00049 -0.00046 -0.00059 -0.00050 -0.00038 -0.00051 -0.00042 -0.00009 -0.00039 -0.00011 -0.00041 -0.00019 -0.00049 0.00044 0.00041 0.00053 0.00059 0.00040 0.00032 -0.00028 -0.00027 -0.00016 -0.00014 -0.00001 0.00000 -0.00080 -0.00092 0.00011 0.00012 0.00051 0.00052 0.00051 -0.00026 -0.00036 -0.00002 -0.00012 0.00008 0.00023 -0.00016 -0.00001 0.00001 -0.00011 -0.00015 -0.00027 0.00028 0.00013 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1.93350 1.89708 1.90474 1.90940 2.23340 2.23482 1.81246 2.28021 1.85841 2.14456 2.28004 1.85891 2.14423 1.94748 2.12842 2.20710 1.94750 2.12909 2.20598 1.33122 1.45855 3.13444 -0.01636 0.06012 -3.09068 -0.08245 1.80898 -2.63231 3.13560 -1.25615 0.58574 -3.13273 0.02334 -0.04572 3.11034 0.07678 -1.78209 2.63031 -3.12690 1.29740 -0.57337 -0.00978 3.11789 3.14066 -0.01485 2.99278 0.93443 -1.17363 -1.40806 2.81677 0.70872 0.79441 -1.26394 2.91119 2.85576 -0.37428 0.41494 -2.81510 -1.53183 1.52132 -0.01006 1.77436 -1.96828 0.46093 -1.34754 2.39741 1.38022 -1.57366 -3.00546 0.32384 -0.47233 2.85697 -1.19458 0.63365 2.74044 -0.22294 1.00138 3.07668 -1.12225 3.07532 -0.08598 0.00543 3.12732 -3.07566 0.10127 -0.00584 -3.11211 -0.00097 3.13683 -3.13844 -0.00064 0.00417 3.10854 -3.13369 -0.02933 -0.00308 -3.12389 3.13509 0.01428 0.96764 -2.19673 -0.88580 2.29661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.001700 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.160343e-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 1 1 1 2 2 2 3 3 5 9 9 10 10 10 11 12 13 13 15 16 16 16 20 20 21 21 21 22 22 25 26 3 4 9 5 6 9 5 7 8 10 20 11 12 13 27 28 14 15 16 17 18 19 25 26 22 23 26 24 25 27 28 1.3592 1.0957 1.5804 1.3602 1.0948 1.5794 1.4717 1.0954 1.0959 2.1833 1.5436 1.094 1.0918 1.3775 3.121 3.1924 1.0962 1.3435 1.4042 1.1051 1.0975 1.103 1.3598 1.3597 1.356 1.0851 1.3823 1.0851 1.382 1.0111 1.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 9 11 11 12 10 10 10 10 14 13 15 15 15 17 17 18 9 9 25 22 22 23 21 21 24 20 20 22 20 20 21 11 12 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 28 4 9 9 6 9 9 5 7 7 3 8 8 2 10 20 10 20 20 11 12 13 12 13 13 27 28 14 15 15 16 17 18 19 18 19 19 25 26 26 23 26 26 24 25 25 22 27 27 21 28 28 25 26 122.0122 106.1047 131.7413 122.0423 106.0467 131.8176 111.8583 125.7414 122.3981 111.9594 125.6856 122.3497 103.7959 101.9838 123.3337 104.4702 122.8448 96.0163 99.0591 96.8118 105.1309 116.1403 116.9967 117.3655 115.7241 111.0557 121.9948 120.4005 116.7772 116.0413 111.3845 107.3932 110.7814 108.6941 109.1334 109.4012 127.9656 128.0447 103.8474 130.6461 106.4795 122.8739 130.6378 106.5066 122.8553 111.5812 121.9531 126.4549 111.5842 121.9829 126.3982 76.2979 83.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 1 2 2 2 20 20 20 1 1 2 2 10 10 9 12 13 9 11 13 9 9 11 11 12 12 10 10 10 14 13 13 13 9 9 26 26 9 9 25 25 23 23 26 26 22 22 23 23 21 21 24 24 20 22 20 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 26 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 13 13 13 27 28 15 15 16 16 16 25 25 25 25 26 26 26 26 22 22 22 22 26 26 26 26 25 25 25 25 27 27 28 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 27 27 27 28 28 28 14 15 14 15 14 15 25 26 16 16 17 18 19 22 27 22 27 21 28 21 28 24 25 24 25 20 28 20 28 20 27 20 27 11 11 12 179.5915 -0.9362 3.4478 -177.0799 -4.7283 103.6417 -150.8218 179.655 -71.975 33.5615 -179.4929 1.3378 -2.6212 178.2095 4.4026 -102.1069 150.7094 -179.156 74.3345 -32.8492 -0.5619 178.6395 179.9454 -0.8532 171.4993 53.572 -67.2157 -80.6498 161.4228 40.6351 45.538 -72.3894 166.823 163.628 -21.4224 23.7807 -161.2697 -87.7565 87.193 -0.602 101.6399 -112.8041 26.3757 -77.2314 137.3429 79.0972 -90.1488 -172.1909 18.5631 -27.062 163.692 -68.3988 36.3579 157.0095 -12.7804 57.3454 176.2512 -64.3296 176.2178 -4.9054 0.3124 179.1893 -176.2268 5.7891 -0.3259 -178.3099 -0.0566 179.7336 -179.8108 -0.0207 0.223 178.0985 -179.555 -1.6794 -0.1876 -179.0028 179.6229 0.8077 55.4236 -125.8749 -50.7527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0223213002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.388,2.062,-.7534;-.9119,.8006,1.2998;-1.6633,2.314,-.3235;.0203,2.5136,-1.6663;-1.97,1.5742,.9009;-.9531,.1756,2.1996;-2.3904,2.9767,-.8121;-2.935,1.6655,1.4193;.2085,.9562,.1995;-.253,-.7557,-1.1676;.4539,-1.4383,-.6871;.0961,-.2894,-2.0908;-1.5939,-1.072,-1.1086;-2.3544,-.4962,-1.6501;-2.0572,-1.9204,-.1456;-3.3634,-1.6786,.2774;-4.0902,-1.7838,-.5551;-3.6121,-2.4262,1.0456;-3.464,-.665,.704;1.773,.6712,.4799;3.4211,-.5945,-.538;3.0752,-1.2381,.587;4.2246,-.8513,-1.2315;3.5345,-2.1345,1.0087;2.0291,-.5721,1.2591;2.6367,.5648,-.7297;1.1923,-1.147,1.3619;2.0948,.525,-1.5921; 0.000000 2.466082 0.000000 1.369278 2.343091 0.000000 1.097237 3.549828 2.162783 0.000000 2.340445 1.370159 1.462992 3.381464 0.000000 3.549430 1.096334 3.382767 4.621588 2.162658 0.000000 2.202225 3.373687 1.098455 2.599117 2.253456 4.356915 0.000000 3.371228 2.203458 2.252722 4.355876 1.099167 2.599368 2.644806 0.000000 1.576892 1.578025 2.370789 2.437635 2.370610 2.441121 3.443806 3.445613 0.000000 2.851160 2.990737 3.481985 3.318376 3.557414 3.563135 4.315699 4.443786 2.238901 0.000000 3.600721 3.290252 4.323689 4.094434 4.179977 3.594067 5.253358 5.055192 2.565127 1.093940 0.000000 2.748158 3.701493 3.605149 2.836045 4.085673 4.441330 4.299494 5.032960 2.609601 1.091608 1.848905 0.000000 3.376741 3.126095 3.476496 3.971538 3.343953 3.593314 4.136946 3.960189 3.012203 1.378899 2.122580 2.105529 0.000000 3.348918 3.530504 3.183475 3.833848 3.307821 4.151547 3.572763 3.798859 3.478319 2.171552 3.114703 2.498406 1.096828 0.000000 4.360677 3.287052 4.256381 5.127297 3.648969 3.333510 4.953507 4.009785 3.677939 2.378267 2.613659 3.328812 1.364560 2.092922 0.000000 4.889583 3.633418 4.380841 5.727306 3.593161 3.597621 4.879097 3.559582 4.439227 3.551675 3.944624 4.416663 2.328174 2.476160 1.394170 0.000000 5.341906 4.496831 4.768115 6.049664 4.229786 4.611885 5.061407 4.138945 5.153206 4.019416 4.559107 4.702837 2.654151 2.422764 2.078345 1.110103 0.000000 5.811664 4.215188 5.304815 6.704495 4.326701 3.895063 5.842520 4.164174 5.172354 4.355715 4.528848 5.306032 3.247743 3.545899 2.022978 1.100409 1.789860 0.000000 4.361499 3.002683 3.629380 5.278466 2.699013 3.041073 4.088217 2.494592 4.045956 3.717705 4.228806 4.541660 2.636021 2.607966 2.068058 1.104264 1.797020 1.800086 0.000000 2.850450 2.810266 3.892596 3.327522 3.873361 3.261061 4.931349 4.902650 1.614778 2.975728 2.747993 3.216078 4.110680 4.788994 4.666635 5.651991 6.440077 6.237996 5.409361 0.000000 4.648883 4.909022 5.861424 4.743266 5.986467 5.217365 6.826530 7.024099 3.642719 3.731144 3.088382 3.682312 5.069828 5.882340 5.650043 6.918773 7.604814 7.438282 6.996510 2.313926 0.000000 4.967984 4.534447 5.991637 5.337134 5.784634 4.563556 7.042342 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3.262572 2.140818 0.000000 4.395902 3.037459 5.007559 5.147375 4.368703 2.763490 6.094723 5.135013 2.868441 3.728442 3.120976 4.308219 4.640676 5.524467 4.735674 5.790101 6.703242 6.104554 5.697594 2.080081 3.173913 2.143052 4.220943 2.573350 1.011090 3.110294 0.000000 3.039206 4.385070 4.362776 2.775583 4.993310 5.133812 5.131162 6.075888 2.870742 3.726578 3.993612 3.192352 4.896957 5.187059 5.932861 6.961000 7.410241 7.794809 6.770165 2.080092 2.142660 3.173276 2.573122 4.220291 3.110094 1.010868 4.041108 0.000000 C10H14BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.2801,1.8241,-.8487;-.7455,.6703,1.3042;-1.3611,2.3512,-.2155;.066,2.2003,-1.8178;-1.6323,1.673,1.0623;-.8,.0516,2.2057;-1.9724,3.1844,-.579;-2.452,1.975,1.724;.1971,.6063,.0385;-.5387,-1.1026,-1.1039;-.053,-1.9066,-.5431;-.0758,-.8316,-2.0548;-1.9116,-1.0248,-1.0231;-2.492,-.3349,-1.6467;-2.5698,-1.6386,-.0257;-3.8408,-1.1266,.2811;-4.5057,-1.1432,-.6016;-4.2737,-1.7676,1.0596;-3.7658,-.0926,.6577;1.6646,.133,.1106;3.8252,-.2989,-.4259;3.5569,-.9501,.7329;4.7376,-.2435,-1.0106;4.1895,-1.5742,1.3557;2.2376,-.6768,1.0406;2.6605,.3511,-.789;1.7304,-1.0015,1.8528;2.5334,.9491,-1.5941; 1.2005285 0.4300553 0.3801934 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 0.7662 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. 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. 8422 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 1.25D-01 7.32D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 1.35D-02 3.18D-02. 81 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 5.18D-04 4.93D-03. 81 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 1.13D-05 6.25D-04. 81 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 1.24D-07 6.35D-05. 81 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 1.24D-09 5.08D-06. 81 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 1.28D-11 3.77D-07. 62 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 1.08D-13 3.92D-08. 12 vectors produced by pass 8 Test12= 2.50D-14 1.15D-09 XBig12= 9.68D-16 3.05D-09. 3 vectors produced by pass 9 Test12= 2.50D-14 1.15D-09 XBig12= 5.99D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 644 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 208.707 0.743 147.454 -0.546 -14.618 146.392 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 C C C H C H H H B C H H C H O C H H H C C C H H N N H H 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 -0.00791 -0.00611 0.00250 0.00002 0.00239 -0.00006 -0.00022 -0.00019 0.07230 -0.02150 0.00210 0.00139 0.03664 -0.00247 0.01846 0.00109 0.00064 -0.00004 0.00041 0.29063 -0.00311 -0.00466 -0.00021 -0.00013 0.18628 0.18635 0.01231 0.01312 -8.89305 -6.87271 2.80805 0.08665 2.68980 -0.24758 -1.00266 -0.84211 103.70678 -24.16464 9.40544 6.22106 41.18764 -11.03687 -11.19311 1.22577 2.84674 -0.16373 1.83756 326.72763 -3.49591 -5.24392 -0.91662 -0.59389 60.18801 60.21193 55.03875 58.64369 -3.17326 -2.45235 1.00198 0.03092 0.95979 -0.08834 -0.35777 -0.30049 37.00516 -8.62255 3.35610 2.21983 14.69678 -3.93823 -3.99398 0.43739 1.01579 -0.05842 0.65569 116.58454 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-0.002205300 -0.002964436 0.019077781 0.015676106 -0.026349896 -0.017689875 0.000223932 0.001930185 0.002404260 -0.000251784 0.001972234 0.001393247 0.001590620 -0.001386108 0.000812326 -0.003138943 0.000455549 -0.030599865 -0.062833453 -0.044694064 0.001553113 0.006469731 -0.005272905 -0.002157943 -0.001714203 0.007950197 -0.001727061 0.000451807 0.000707539 -0.001189058 0.001268782 -0.000626403 0.012955951 0.037294905 -0.031531249 -0.010852571 -0.008366298 0.049492385 -0.000195475 0.004170318 0.011923448 0.003040461 0.011911957 -0.002151234 0.062833453 0.015994882 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7755 0.7772 0.7816 0.7842 0.7850 0.7840 0.7841 0.7849 0.7846 0.7847 0.7835 0.7851 0.7845 0.7843 0.7847 0.7838 0.7842 0.7849 0.7851 0.7855 0.7862 0.7857 0.7845 0.7847 0.7844 0.7849 0.7847 0.7846 0.7849 0.7851 0.7846 0.7844 0.7856 0.7847 0.7850 0.7845 0.7847 0.7846 0.7846 open 1 1 1 -598.331569639602 -598.331573458395 -0.000003818793 -598.331573701661 -0.000000243266 -598.331573710184 -0.000000008523 -598.331573714857 -0.000000004672 -598.331573715106 -0.000000000250 -598.331573715211 -0.000000000104 -598.331573715237 -0.000000000026 -598.331573715276 -0.000000000039 -598.331573715289 -0.000000000014 -598.331573715290 -0.000000000001 -598.331573715 11 0.7846 5.918532928812e+02 -3.079414160319e+03 1.044266624095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572700090 LenY= 1572621249 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. 0.7846 (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 C C C H C H H H B C H H C H O C H H H C C C H H N N H H 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 -0.01487 -0.01477 0.00671 -0.00038 0.00795 -0.00037 -0.00114 -0.00118 0.06504 -0.04127 0.00513 0.00563 0.09686 -0.00711 0.04369 0.00389 0.00130 -0.00017 0.00097 -0.01693 -0.00213 -0.00228 -0.00025 -0.00024 0.02647 0.02669 -0.00150 -0.00150 -16.71837 -16.60753 7.54882 -1.68924 8.93853 -1.65075 -5.10861 -5.29224 93.29337 -46.39067 22.94341 25.15642 108.88536 -31.79451 -26.48490 4.37708 5.81298 -0.77074 4.34334 -19.03468 -2.39678 -2.56021 -1.11914 -1.07583 8.55103 8.62477 -6.72110 -6.69009 -5.96553 -5.92598 2.69361 -0.60276 3.18949 -0.58903 -1.82288 -1.88840 33.28939 -16.55335 8.18678 8.97644 38.85300 -11.34507 -9.45047 1.56185 2.07422 -0.27502 1.54981 -6.79205 -0.85523 -0.91355 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-0.4269 0.8238 -0.3729 -0.0065 -0.001 0.0075 -3.474 -0.543 4.017 -1.24 -0.194 1.433 -1.159 -0.181 1.34 7 H 1 -0.3422 0.7122 -0.6129 0.6576 0.6474 0.3853 -0.6712 0.2712 0.6899 -0.007 -5.0E-4 0.0075 -3.738 -0.273 4.011 -1.334 -0.097 1.431 -1.247 -0.091 1.338 8 H 1 -0.1374 -0.4855 0.8634 0.9 -0.4252 -0.0959 0.4137 0.7639 0.4953 -0.0771 -0.071 0.1481 -13.208 -12.154 25.363 -4.713 -4.337 9.05 -4.406 -4.054 8.46 9 B 11 0.2847 0.7834 0.5525 -0.0101 -0.5738 0.8189 0.9586 -0.2388 -0.1555 -0.1914 0.0806 0.1108 -25.689 10.822 14.866 -9.166 3.862 5.305 -8.569 3.61 4.959 10 C 13 0.1804 -0.6698 0.7203 0.0569 0.7382 0.6722 0.982 0.0803 -0.1712 -0.0122 2.0E-4 0.0119 -6.49 0.127 6.363 -2.316 0.045 2.271 -2.165 0.042 2.123 11 H 1 -0.1509 -0.4912 0.8579 0.0886 0.8576 0.5067 0.9846 -0.1525 0.0859 -0.012 -0.0 0.012 -6.406 -0.02 6.425 -2.286 -0.007 2.293 -2.137 -0.007 2.143 12 H 1 0.859 0.1912 -0.475 0.4856 -0.5984 0.6372 0.1624 0.778 0.6069 -0.2876 -0.2741 0.5617 -38.587 -36.785 75.372 -13.769 -13.126 26.895 -12.871 -12.27 25.141 13 C 13 0.8273 0.2205 -0.5167 0.2112 0.7302 0.6498 -0.5206 0.6467 -0.5575 -0.0369 0.0012 0.0357 -19.67 0.641 19.029 -7.019 0.229 6.79 -6.561 0.214 6.348 14 H 1 -0.2009 -0.5874 0.7839 0.932 -0.3612 -0.0317 0.3018 0.7242 0.62 -0.1988 -0.1752 0.3739 14.383 12.675 -27.058 5.132 4.523 -9.655 4.798 4.228 -9.026 15 O 17 0.166 0.5385 0.8261 -0.1544 0.8416 -0.5176 0.974 0.0416 -0.2229 -0.007 -0.0057 0.0127 -0.939 -0.763 1.702 -0.335 -0.272 0.607 -0.313 -0.254 0.568 16 C 13 0.0456 -0.5208 0.8525 0.0252 0.8537 0.5202 0.9986 0.0022 -0.052 -0.0039 -0.0032 0.0072 -2.104 -1.716 3.82 -0.751 -0.612 1.363 -0.702 -0.572 1.274 17 H 1 -0.5469 0.6071 -0.5765 0.2141 0.7671 0.6047 0.8094 0.2072 -0.5495 -0.0035 -0.0025 0.006 -1.874 -1.336 3.21 -0.669 -0.477 1.145 -0.625 -0.446 1.071 18 H 1 0.4606 -0.2297 0.8574 0.3752 0.9258 0.0465 0.8044 -0.3003 -0.5126 -0.0049 -0.0016 0.0065 -2.632 -0.829 3.461 -0.939 -0.296 1.235 -0.878 -0.277 1.154 19 H 1 0.6417 -0.4877 0.5919 0.7474 0.2246 -0.6253 0.172 0.8436 0.5087 -0.0471 -0.0463 0.0934 -6.324 -6.212 12.536 -2.257 -2.216 4.473 -2.11 -2.072 4.181 20 C 13 -0.055 -0.4988 0.865 0.9726 -0.2226 -0.0665 0.2257 0.8377 0.4974 -0.008 -0.0027 0.0107 -1.08 -0.36 1.44 -0.385 -0.128 0.514 -0.36 -0.12 0.48 21 C 13 -0.3028 -0.4455 0.8425 0.9183 -0.3728 0.1329 0.2549 0.814 0.522 -0.0076 -0.0022 0.0099 -1.025 -0.301 1.326 -0.366 -0.107 0.473 -0.342 -0.1 0.442 22 C 13 0.3417 -0.4569 0.8213 0.2291 0.888 0.3988 0.9115 -0.0519 -0.4081 -0.0019 -0.0016 0.0035 -1.0 -0.841 1.841 -0.357 -0.3 0.657 -0.334 -0.281 0.614 23 H 1 -0.5965 -0.1599 0.7865 0.3467 0.8324 0.4322 0.7238 -0.5305 0.4411 -0.0018 -0.0016 0.0034 -0.954 -0.851 1.805 -0.34 -0.304 0.644 -0.318 -0.284 0.602 24 H 1 -0.6097 -0.2642 0.7473 0.7395 -0.529 0.4162 0.2854 0.8064 0.5179 -0.1044 -0.0995 0.204 -4.027 -3.839 7.867 -1.437 -1.37 2.807 -1.343 -1.281 2.624 25 N 14 0.3145 -0.5919 0.7421 0.9095 -0.0359 -0.4142 0.2718 0.8052 0.5271 -0.1047 -0.0998 0.2045 -4.04 -3.848 7.887 -1.441 -1.373 2.814 -1.347 -1.283 2.631 26 N 14 0.8127 -0.569 0.1258 0.4068 0.7085 0.5766 -0.4172 -0.4174 0.8073 -0.0071 -0.0043 0.0114 -3.794 -2.272 6.066 -1.354 -0.811 2.165 -1.266 -0.758 2.024 27 H 1 PT28122.700S 2024-09-21T21:23:12.000 -19.26748 -14.51938 -14.51894 -10.36641 -10.36002 -10.35937 -10.33245 -10.32698 -10.27150 -10.25062 -10.25031 -10.22843 -10.22834 -6.78697 -1.15164 -1.14428 -1.01678 -0.88258 -0.86394 -0.84097 -0.76983 -0.75674 -0.74205 -0.72967 -0.68984 -0.65276 -0.64331 -0.59944 -0.58391 -0.56787 -0.56102 -0.55312 -0.54799 -0.54493 -0.54285 -0.54060 -0.52306 -0.47037 -0.45404 -0.43121 -0.42793 -0.42657 -0.40880 -0.40309 -0.38335 -0.37089 -0.35048 -0.34797 -0.29531 -0.24892 -0.17387 0.06594 0.08279 0.09085 0.11433 0.14432 0.16054 0.16574 0.17467 0.18810 0.19148 0.19970 0.21223 0.22273 0.22408 0.23707 0.24294 0.25172 0.25485 0.25935 0.26502 0.26652 0.27612 0.30252 0.31524 0.32649 0.34992 0.37913 0.39485 0.41484 0.41801 0.42480 0.45010 0.46385 0.48017 0.51678 0.52231 0.52987 0.53740 0.54147 0.54868 0.55040 0.56403 0.56754 0.58242 0.58506 0.60449 0.61361 0.62329 0.62668 0.63095 0.64020 0.66174 0.67712 0.68907 0.71097 0.71854 0.72108 0.72918 0.73813 0.73981 0.75213 0.76513 0.76893 0.76970 0.78028 0.78502 0.79128 0.80091 0.80712 0.82697 0.83349 0.83715 0.84294 0.85228 0.85683 0.86589 0.88807 0.89310 0.90734 0.91716 0.94684 0.95320 0.96078 0.98439 0.99550 1.02830 1.04672 1.06506 1.07937 1.09496 1.12950 1.15324 1.17064 1.17585 1.21909 1.22831 1.23350 1.26108 1.26788 1.28225 1.32771 1.33864 1.34794 1.36572 1.37206 1.39529 1.40982 1.42508 1.43513 1.45071 1.48101 1.48573 1.52229 1.54629 1.57400 1.58611 1.59390 1.61532 1.63740 1.66794 1.67653 1.72634 1.76332 1.77841 1.78719 1.79219 1.79644 1.80607 1.81439 1.83780 1.84078 1.85372 1.87254 1.88389 1.89692 1.89969 1.91050 1.93077 1.94194 1.94750 1.95410 1.96485 1.98698 1.99378 2.00644 2.01293 2.02292 2.03101 2.04222 2.05032 2.07562 2.08141 2.09540 2.10816 2.11124 2.13330 2.14239 2.17307 2.20205 2.21609 2.23201 2.24408 2.26183 2.29143 2.32209 2.32682 2.33434 2.35768 2.35990 2.36948 2.40874 2.42698 2.43126 2.45722 2.47685 2.52449 2.55610 2.56329 2.56646 2.57153 2.61136 2.65241 2.65743 2.68246 2.73955 2.74590 2.76150 2.79390 2.80452 2.80875 2.82526 2.82773 2.89650 2.90712 2.91559 2.91933 2.94298 2.94935 2.95584 2.96692 3.01483 3.05673 3.11646 3.12245 3.18251 3.20368 3.21585 3.27553 3.31865 3.42497 3.53117 3.54313 3.61585 3.69262 3.70057 -19.26549 -14.51773 -14.51730 -10.36591 -10.35995 -10.35930 -10.33244 -10.32093 -10.27392 -10.24997 -10.24962 -10.22846 -10.22837 -6.78456 -1.14899 -1.13834 -1.01289 -0.88047 -0.86128 -0.83464 -0.76705 -0.75665 -0.74094 -0.72879 -0.68438 -0.64689 -0.64004 -0.59789 -0.58030 -0.56103 -0.55947 -0.55117 -0.54724 -0.54298 -0.53850 -0.53355 -0.51837 -0.46905 -0.45260 -0.43006 -0.41631 -0.41541 -0.40503 -0.39771 -0.37422 -0.36431 -0.34531 -0.34251 -0.28428 -0.24535 0.02186 0.08597 0.08779 0.11443 0.12143 0.14489 0.16082 0.16634 0.17520 0.19198 0.19631 0.20039 0.21285 0.22327 0.22573 0.23961 0.24511 0.25437 0.25582 0.26090 0.26633 0.27121 0.27703 0.31263 0.31450 0.32742 0.35124 0.38286 0.39741 0.41683 0.41912 0.42769 0.45270 0.46561 0.48624 0.51844 0.52432 0.53522 0.53906 0.54473 0.55008 0.55198 0.56456 0.56893 0.58582 0.58828 0.60696 0.61773 0.62418 0.63208 0.63713 0.64314 0.66547 0.67993 0.69182 0.71173 0.72037 0.72191 0.73157 0.73895 0.74253 0.75303 0.76603 0.76863 0.77070 0.78163 0.78645 0.79251 0.80396 0.80797 0.82733 0.83473 0.83881 0.84449 0.85494 0.85792 0.86790 0.89003 0.89498 0.90999 0.92142 0.94898 0.95582 0.96269 0.98758 0.99659 1.03207 1.04737 1.06667 1.08272 1.09739 1.13160 1.15626 1.17197 1.17807 1.22484 1.23055 1.23785 1.26253 1.27076 1.28541 1.33144 1.34447 1.35146 1.36812 1.37406 1.39800 1.41228 1.42826 1.43952 1.45776 1.48359 1.48818 1.52583 1.54886 1.57399 1.58807 1.59817 1.61579 1.64153 1.66849 1.68113 1.72984 1.76655 1.78112 1.78846 1.79366 1.79763 1.80872 1.81531 1.83884 1.84209 1.85507 1.87381 1.88433 1.89919 1.90190 1.91164 1.93184 1.94263 1.95047 1.95521 1.96626 1.98974 1.99663 2.00730 2.01587 2.03066 2.03512 2.04690 2.05213 2.08032 2.08513 2.09938 2.11070 2.11587 2.13760 2.14553 2.17501 2.20347 2.21731 2.23478 2.24578 2.26470 2.29185 2.32309 2.32849 2.33859 2.35846 2.36364 2.37283 2.41011 2.42845 2.43279 2.45903 2.47703 2.52697 2.55908 2.56740 2.57054 2.57495 2.61389 2.65492 2.66025 2.68505 2.74125 2.74954 2.76275 2.79425 2.80931 2.81382 2.82615 2.82997 2.89750 2.90875 2.91647 2.92052 2.94489 2.95098 2.95887 2.97092 3.01601 3.06263 3.11877 3.12496 3.18392 3.20507 3.22158 3.27973 3.31975 3.42660 3.53551 3.54393 3.61768 3.69608 3.70148 2-A. 1.89167865e+00 -8.88253298e-01 -1.43392873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8082 -2.2577 -0.3645 5.3243 -58.5695 -90.5213 -77.2621 -3.0942 -1.8691 -7.6553 16.8815 -15.0703 -1.8111 -3.0942 -1.8691 -7.6553 34.5790 -19.9207 1.7191 9.6972 -18.5372 -5.6711 17.8152 -10.0205 3.6790 -13.2484 -2354.8373 -920.4358 -450.6501 -2.3286 -57.4393 -3.7081 -31.4722 -4.7101 -38.9721 -601.3465 -488.3937 -222.2432 -53.2635 2.3334 2.1672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -598.3315737 0.784609 0. 0.75026 8.093E-9 1.302E-5 12.7480479,-11.1740127,-1.5740353,-0.9522595,-0.9637805,-5.9410047 C01 [X(C10H14B1N2O1)] 1.93756 -0.7840474 -0.1383269 0.000012649 -0.000005192 -0.000005389 0.000001927 -0.000008448 -0.000003759 -0.000002016 -0.000001119 0.000006137 -0.000001297 -0.000002002 -0.000001349 -0.000003576 0.000006059 -0.000001054 -0.000000572 0.000000472 0.000000449 0.000001202 0.000000473 -0.000000213 0.000000823 0.000000904 -0.000000099 0.000032687 -0.000020445 -0.000003786 0.000005530 0.000009924 -0.000000272 0.000000090 -0.000015409 0.000008260 0.000002596 0.000005771 -0.000006493 0.000002464 0.000008830 0.000000583 0.000000400 0.000001089 0.000002171 -0.000006003 -0.000005589 0.000001211 0.000000550 -0.000001912 0.000002283 -0.000000169 0.000000096 0.000001575 -0.000000305 0.000001755 0.000002651 0.000000533 0.000001230 -0.000000497 -0.000037113 0.000050852 0.000037253 0.000016542 0.000010898 0.000028949 -0.000006840 -0.000002669 -0.000031828 0.000001914 0.000001926 0.000001642 0.000001756 -0.000004992 -0.000003526 -0.000016929 -0.000008171 0.000001064 -0.000016852 -0.000048258 -0.000021780 0.000009582 0.000014248 -0.000006390 0.000000430 0.000009680 -0.000007792 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.4173,1.7421,-.8701;-.8418,.5273,1.2575;-1.531,2.1998,-.2395;-.0823,2.1532,-1.8288;-1.7782,1.4857,1.0234;-.8722,-.1093,2.1477;-2.1822,3.0057,-.5952;-2.6193,1.732,1.6814;.1152,.5358,.0011;-.5174,-1.1892,-1.1783;.0048,-1.9762,-.6262;-.0603,-.8773,-2.1194;-1.8932,-1.1858,-1.1109;-2.5033,-.5166,-1.7287;-2.5276,-1.8512,-.1312;-3.827,-1.4128,.1706;-4.4814,-1.449,-.7193;-4.2328,-2.0896,.9333;-3.8108,-.3831,.5657;1.605,.1397,.0808;3.7907,-.1675,-.4397;3.546,-.8525,.7047;4.7045,-.0534,-1.0136;4.2048,-1.453,1.3234;2.2112,-.6549,1.0029;2.5967,.4262,-.8042;1.714,-1.0204,1.8039;2.4459,1.0308,-1.6002; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 78 C1[X(C10H14BN2O)] 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 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.4173,1.7421,-.8701;-.8418,.5273,1.2575;-1.5311,2.1998,-.2395;-.0823,2.1532,-1.8288;-1.7782,1.4857,1.0234;-.8722,-.1093,2.1477;-2.1822,3.0057,-.5952;-2.6193,1.732,1.6814;.1152,.5358,.0011;-.5174,-1.1892,-1.1783;.0048,-1.9762,-.6262;-.0603,-.8773,-2.1194;-1.8932,-1.1858,-1.1109;-2.5033,-.5166,-1.7287;-2.5276,-1.8512,-.1312;-3.827,-1.4128,.1706;-4.4814,-1.449,-.7193;-4.2328,-2.0896,.9333;-3.8108,-.3831,.5657;1.605,.1397,.0808;3.7907,-.1675,-.4397;3.5461,-.8525,.7047;4.7045,-.0534,-1.0136;4.2048,-1.453,1.3234;2.2112,-.6549,1.0029;2.5967,.4262,-.8042;1.714,-1.0204,1.8039;2.4459,1.0308,-1.6002; 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 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_OMe_TS.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 1 1 1 2 2 2 3 3 5 9 9 10 10 10 11 12 13 13 15 16 16 16 20 20 21 21 21 22 22 25 26 3 4 9 5 6 9 5 7 8 10 20 11 12 13 27 28 14 15 16 17 18 19 25 26 22 23 26 24 25 27 28 1.3592 1.0957 1.5804 1.3602 1.0948 1.5794 1.4717 1.0954 1.0959 2.1833 1.5436 1.094 1.0918 1.3775 3.121 3.1924 1.0962 1.3435 1.4042 1.1051 1.0975 1.103 1.3598 1.3597 1.356 1.0851 1.3823 1.0851 1.382 1.0111 1.0109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 3 4 5 5 6 1 1 5 2 2 3 1 1 1 2 2 10 9 9 9 11 11 12 10 10 10 10 14 13 15 15 15 17 17 18 9 9 25 22 22 23 21 21 24 20 20 22 20 20 21 11 12 1 1 1 2 2 2 3 3 3 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 13 13 15 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 28 4 9 9 6 9 9 5 7 7 3 8 8 2 10 20 10 20 20 11 12 13 12 13 13 27 28 14 15 15 16 17 18 19 18 19 19 25 26 26 23 26 26 24 25 25 22 27 27 21 28 28 25 26 122.0122 106.1047 131.7413 122.0423 106.0467 131.8176 111.8583 125.7414 122.3981 111.9594 125.6856 122.3497 103.7959 101.9838 123.3337 104.4702 122.8448 96.0163 99.0591 96.8118 105.1309 116.1403 116.9967 117.3655 115.7241 111.0557 121.9948 120.4005 116.7772 116.0413 111.3845 107.3932 110.7814 108.6941 109.1334 109.4012 127.9656 128.0447 103.8474 130.6461 106.4795 122.8739 130.6378 106.5066 122.8553 111.5812 121.9531 126.4549 111.5842 121.9829 126.3982 76.2979 83.5568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 9 9 3 3 3 4 4 4 6 6 9 9 5 5 5 6 6 6 1 1 7 7 1 1 1 2 2 2 20 20 20 1 1 2 2 10 10 9 12 13 9 11 13 9 9 11 11 12 12 10 10 10 14 13 13 13 9 9 26 26 9 9 25 25 23 23 26 26 22 22 23 23 21 21 24 24 20 22 20 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 12 13 13 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 26 26 3 3 3 3 9 9 9 9 9 9 5 5 5 5 9 9 9 9 9 9 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 11 11 11 12 12 12 13 13 13 13 13 13 27 28 15 15 16 16 16 25 25 25 25 26 26 26 26 22 22 22 22 26 26 26 26 25 25 25 25 27 27 28 28 5 7 5 7 2 10 20 2 10 20 3 8 3 8 1 10 20 1 10 20 2 8 2 8 11 12 13 11 12 13 11 12 13 25 26 25 26 25 26 27 27 27 28 28 28 14 15 14 15 14 15 25 26 16 16 17 18 19 22 27 22 27 21 28 21 28 24 25 24 25 20 28 20 28 20 27 20 27 11 11 12 12 179.5915 -0.9362 3.4478 -177.0799 -4.7283 103.6417 -150.8218 179.655 -71.975 33.5615 -179.4929 1.3378 -2.6212 178.2095 4.4026 -102.1069 150.7094 -179.156 74.3345 -32.8492 -0.5619 178.6395 179.9454 -0.8532 171.4993 53.572 -67.2157 -80.6498 161.4228 40.6351 45.538 -72.3894 166.823 163.628 -21.4224 23.7807 -161.2697 -87.7565 87.193 -0.602 101.6399 -112.8041 26.3757 -77.2314 137.3429 79.0972 -90.1488 -172.1909 18.5631 -27.062 163.692 -68.3988 36.3579 157.0095 -12.7804 57.3454 176.2512 -64.3296 176.2178 -4.9054 0.3124 179.1893 -176.2268 5.7891 -0.3259 -178.3099 -0.0566 179.7336 -179.8108 -0.0207 0.223 178.0985 -179.555 -1.6794 -0.1876 -179.0028 179.6229 0.8077 55.4236 -125.8749 -50.7527 131.5764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02407 0.00059 0.00086 0.00280 0.00408 0.00556 0.00590 0.00703 0.00822 0.00994 0.01076 0.01209 0.01286 0.01300 0.01466 0.01515 0.01745 0.01882 0.01992 0.02173 0.02722 0.03182 0.03418 0.03651 0.04117 0.04313 0.04955 0.05509 0.05872 0.07009 0.08531 0.08712 0.08836 0.09247 0.10208 0.10295 0.10355 0.10861 0.11254 0.11285 0.12522 0.12823 0.13775 0.17874 0.18905 0.19153 0.20341 0.20627 0.22811 0.23694 0.23832 0.24084 0.24597 0.29877 0.32306 0.33029 0.33174 0.33725 0.35134 0.35328 0.35433 0.35508 0.35642 0.35802 0.35902 0.37192 0.38516 0.38555 0.41487 0.43807 0.44642 0.45598 0.46058 0.47004 0.48842 0.51540 0.54218 0.57325 R10 D50 D49 D41 D44 1 0.73816 0.19892 -0.17488 -0.15441 0.15183 D45 D42 D10 D20 D51 Angle between quadratic step and forces= 78.55 degrees. 1 2 0.00087689 0.00000067 0.00000043 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.56859 2.07052 2.98653 2.57049 2.06888 2.98463 2.78118 2.07009 2.07097 4.12583 2.91699 2.06738 2.06312 2.60302 5.89779 6.03267 2.07158 2.53881 2.65359 2.08840 2.07394 2.08430 2.56972 2.56952 2.56254 2.05055 2.61220 2.05056 2.61155 1.91068 1.91026 2.12951 1.85188 2.29932 2.13004 1.85086 2.30065 1.95230 2.19460 2.13625 1.95406 2.19363 2.13540 1.81158 1.77995 2.15258 1.82335 2.14405 1.67580 1.72891 1.68969 1.83488 2.02703 2.04198 2.04841 2.01977 1.93829 2.12921 2.10138 2.03815 2.02530 1.94403 1.87437 1.93350 1.89707 1.90474 1.90941 2.23342 2.23480 1.81248 2.28021 1.85842 2.14455 2.28006 1.85889 2.14423 1.94746 2.12848 2.20705 1.94751 2.12900 2.20606 1.33165 1.45834 3.13446 -0.01634 0.06018 -3.09063 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-0.00119 0.00009 0.00014 0.00061 0.00061 0.00060 -0.00052 -0.00097 0.00016 -0.00030 0.00034 0.00087 -0.00033 0.00021 -0.00001 -0.00006 -0.00021 -0.00026 0.00038 -0.00018 0.00020 -0.00036 0.00007 0.00055 0.00002 0.00050 0.00064 0.00011 -0.00057 0.00004 2.56859 2.07052 2.98652 2.57049 2.06888 2.98464 2.78118 2.07009 2.07097 4.12582 2.91677 2.06742 2.06314 2.60301 5.90231 6.02729 2.07157 2.53883 2.65359 2.08840 2.07394 2.08430 2.56971 2.56957 2.56250 2.05055 2.61222 2.05056 2.61156 1.91065 1.91028 2.12952 1.85188 2.29932 2.13003 1.85086 2.30066 1.95230 2.19460 2.13625 1.95406 2.19363 2.13540 1.81159 1.77984 2.15254 1.82347 2.14420 1.67561 1.72918 1.68949 1.83472 2.02710 2.04192 2.04846 2.01888 1.93890 2.12921 2.10137 2.03815 2.02530 1.94403 1.87437 1.93351 1.89708 1.90474 1.90940 2.23347 2.23472 1.81247 2.28020 1.85841 2.14457 2.28003 1.85892 2.14423 1.94745 2.12847 2.20706 1.94751 2.12903 2.20603 1.33018 1.45905 3.13450 -0.01632 0.06007 -3.09075 -0.08244 1.80907 -2.63250 3.13549 -1.25619 0.58542 -3.13263 0.02341 -0.04578 3.11026 0.07681 -1.78205 2.63051 -3.12706 1.29727 -0.57336 -0.00972 3.11799 3.14075 -0.01474 2.99297 0.93467 -1.17340 -1.40786 2.81703 0.70896 0.79467 -1.26363 2.91149 2.85499 -0.37557 0.41396 -2.81660 -1.53279 1.51983 -0.01032 1.77408 -1.96858 0.46116 -1.34735 2.39761 1.38006 -1.57378 -3.00553 0.32381 -0.47244 2.85690 -1.19501 0.63337 2.74042 -0.22292 1.00147 3.07678 -1.12216 3.07506 -0.08659 0.00561 3.12714 -3.07540 0.10191 -0.00601 -3.11189 -0.00100 3.13688 -3.13850 -0.00062 0.00427 3.10822 -3.13362 -0.02967 -0.00321 -3.12364 3.13503 0.01460 0.96796 -2.19682 -0.88637 2.29649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.004296 0.000877 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.167937e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 266 A 266 448 280 51 50 844.9830751210 28 28 28 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 -0.0204054941 0.000000 2.486490 0.000000 1.359237 2.348085 0.000000 1.095674 3.570186 2.151037 0.000000 2.345871 1.360244 1.471736 3.384827 0.000000 3.569537 1.094805 3.385991 4.642840 2.151520 0.000000 2.187925 3.372232 1.095443 2.580284 2.256909 4.352382 0.000000 3.370300 2.188708 2.256787 4.351506 1.095908 2.580736 2.645114 0.000000 1.580402 1.579400 2.353074 2.450280 2.352122 2.449274 3.425501 3.425160 0.000000 2.949125 2.997430 3.659789 3.432834 3.686740 3.514825 4.550685 4.596606 2.183296 0.000000 3.750080 3.245414 4.466255 4.301844 4.229104 3.456740 5.440907 5.095269 2.591486 1.094008 0.000000 2.923928 3.739931 3.894314 3.044506 4.290945 4.410993 4.680108 5.272836 2.554243 1.091758 1.855051 0.000000 3.287635 3.106354 3.514631 3.865706 3.421287 3.580455 4.232981 4.103325 2.869527 1.377457 2.112432 2.114677 0.000000 3.192257 3.573268 3.246880 3.605473 3.479861 4.225320 3.714177 4.086406 3.310110 2.167775 3.104331 2.500243 1.096231 0.000000 4.232106 3.229192 4.173187 4.989648 3.609657 3.311796 4.891263 4.016607 3.563657 2.361202 2.583394 3.314926 1.343481 2.081752 0.000000 4.760460 3.722460 4.300039 5.544064 3.650469 3.786681 4.776524 3.691946 4.400767 3.580890 3.954190 4.440592 2.330931 2.482455 1.404222 0.000000 5.169329 4.589086 4.716797 5.792969 4.353868 4.800035 5.014599 4.398733 5.058339 3.998879 4.518058 4.672588 2.630803 2.408501 2.079627 1.105134 0.000000 5.700104 4.295514 5.203217 6.546512 4.337658 4.085261 5.701187 4.215080 5.163936 4.367273 4.516895 5.310174 3.235586 3.542819 2.024269 1.097482 1.789768 0.000000 4.253605 3.181510 3.537921 5.105672 2.798765 3.348545 3.935023 2.671690 4.071385 3.812744 4.303167 4.638927 2.670580 2.644146 2.070606 1.102963 1.799138 1.795882 0.000000 2.749814 2.742581 3.765807 3.247771 3.761169 3.235826 4.797241 4.789773 1.543602 2.802846 2.745434 2.940794 3.926150 4.536927 4.592060 5.650229 6.340975 6.306805 5.462478 0.000000 4.640993 4.982309 5.827940 4.723918 5.990544 5.332981 6.765217 7.013928 3.768029 4.488745 4.199810 4.260826 5.813251 6.434114 6.546018 7.742888 8.375371 8.363901 7.670643 2.267716 0.000000 4.991999 4.632795 5.998749 5.349612 5.823810 4.706967 7.027662 6.756116 3.767379 4.491206 3.946432 4.580588 5.743993 6.529152 6.211731 7.413614 8.174555 7.879889 7.373073 2.267478 1.356038 0.000000 5.429307 6.021379 6.675195 5.333614 6.967370 6.410680 7.547139 8.005562 4.736936 5.346557 5.092534 4.960306 6.694908 7.258027 7.504261 8.719929 9.295944 9.370760 8.666737 3.292727 1.085104 2.221091 0.000000 6.031961 5.421694 6.977565 6.428195 6.672587 5.316145 8.022190 7.539332 4.735936 5.350498 4.659908 5.511399 6.571440 7.429153 6.899296 8.114285 8.923175 8.470561 8.122099 3.292442 2.221021 1.085108 2.769563 0.000000 4.020272 3.283777 4.867979 4.600496 4.527477 3.333989 5.937647 5.430579 2.610456 3.533884 3.044313 3.867516 4.647179 5.450493 5.017323 6.142247 6.956071 6.602086 6.043896 1.359836 2.193991 1.381972 3.262649 2.171272 0.000000 3.289426 4.010554 4.528026 3.348103 4.858289 4.586288 5.434635 5.923706 2.611237 3.528114 3.538527 3.238626 4.780425 5.268266 5.647864 6.752541 7.322792 7.482657 6.602077 1.359731 1.382316 2.193880 2.171768 3.262572 2.140818 0.000000 4.395902 3.037459 5.007559 5.147375 4.368703 2.763490 6.094723 5.135013 2.868441 3.728442 3.120976 4.308219 4.640676 5.524467 4.735674 5.790101 6.703242 6.104554 5.697594 2.080081 3.173913 2.143052 4.220943 2.573350 1.011090 3.110294 0.000000 3.039206 4.385070 4.362776 2.775583 4.993310 5.133812 5.131162 6.075888 2.870742 3.726578 3.993612 3.192352 4.896957 5.187059 5.932861 6.961000 7.410241 7.794809 6.770165 2.080092 2.142660 3.173276 2.573122 4.220291 3.110094 1.010868 4.041108 0.000000 C10H14BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.2801,1.8241,-.8487;-.7455,.6703,1.3042;-1.3611,2.3512,-.2155;.066,2.2003,-1.8178;-1.6323,1.673,1.0623;-.8,.0516,2.2057;-1.9724,3.1844,-.579;-2.452,1.975,1.724;.1971,.6063,.0385;-.5387,-1.1026,-1.1039;-.053,-1.9066,-.5431;-.0758,-.8316,-2.0548;-1.9116,-1.0248,-1.0231;-2.492,-.3349,-1.6467;-2.5698,-1.6386,-.0257;-3.8408,-1.1266,.2811;-4.5057,-1.1432,-.6016;-4.2737,-1.7676,1.0596;-3.7658,-.0926,.6577;1.6646,.133,.1106;3.8252,-.2989,-.4259;3.5569,-.9501,.7329;4.7376,-.2435,-1.0106;4.1895,-1.5742,1.3557;2.2376,-.6768,1.0406;2.6605,.3511,-.789;1.7304,-1.0015,1.8528;2.5334,.9491,-1.5941; 1.2005285 0.4300553 0.3801934 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= 280 280 280 280 280 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -598.331573715286 -598.331573715 1 0.7846 5.918532931639e+02 -3.079414159369e+03 1.044266622863e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572700090 LenY= 1572621249 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. 0.7846 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8443 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= 84 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.50D-14 1.15D-09 XBig12= 2.44D+02 8.84D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.50D-14 1.15D-09 XBig12= 2.71D+01 1.02D+00. 84 vectors produced by pass 2 Test12= 2.50D-14 1.15D-09 XBig12= 8.39D-01 1.52D-01. 84 vectors produced by pass 3 Test12= 2.50D-14 1.15D-09 XBig12= 2.24D-02 2.82D-02. 84 vectors produced by pass 4 Test12= 2.50D-14 1.15D-09 XBig12= 2.93D-04 1.61D-03. 84 vectors produced by pass 5 Test12= 2.50D-14 1.15D-09 XBig12= 3.01D-06 1.61D-04. 84 vectors produced by pass 6 Test12= 2.50D-14 1.15D-09 XBig12= 3.23D-08 1.38D-05. 62 vectors produced by pass 7 Test12= 2.50D-14 1.15D-09 XBig12= 2.85D-10 1.64D-06. 8 vectors produced by pass 8 Test12= 2.50D-14 1.15D-09 XBig12= 2.30D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 2.50D-14 1.15D-09 XBig12= 1.85D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 661 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.443 -13.958 133.547 0.437 -4.187 120.488 208.588 -14.266 147.755 -6.169 -10.980 146.666 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 C C C H C H H H B C H H C H O C H H H C C C H H N N H H 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 -0.01487 -0.01477 0.00672 -0.00038 0.00795 -0.00037 -0.00114 -0.00118 0.06504 -0.04127 0.00513 0.00563 0.09686 -0.00711 0.04369 0.00389 0.00130 -0.00017 0.00097 -0.01693 -0.00213 -0.00228 -0.00025 -0.00024 0.02647 0.02669 -0.00150 -0.00150 -16.71858 -16.60730 7.54905 -1.68918 8.93828 -1.65082 -5.10867 -5.29218 93.29336 -46.39070 22.94342 25.15643 108.88529 -31.79449 -26.48490 4.37707 5.81298 -0.77074 4.34334 -19.03470 -2.39677 -2.56024 -1.11914 -1.07582 8.55106 8.62479 -6.72113 -6.69011 -5.96561 -5.92590 2.69369 -0.60274 3.18940 -0.58905 -1.82290 -1.88838 33.28939 -16.55336 8.18678 8.97644 38.85298 -11.34507 -9.45047 1.56185 2.07422 -0.27502 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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)|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) 0 2-A -598.3315737 0.784609 0. 0.75026 2.729E-9 1.302E-5 0.2296232 0.2435522 -598.0880215 -598.0870773 -598.1443579 12.7480485,-11.174013,-1.5740356,-0.95226,-0.96378,-5.941005 C01 [X(C10H14B1N2O1)] 1.9375594 -0.7840475 -0.1383266 0.1468551 -0.4709775 -0.0389155 -0.2008229 0.0176087 0.0339837 0.0336921 -0.039878 -0.1669204 0.232853 -0.3778783 -0.2493463 -0.1521472 -0.0326485 0.0557895 -0.0677942 0.0692717 -0.1858201 -0.3242445 0.2688199 0.1291662 -0.1499308 0.0605131 -0.1503181 0.2560522 -0.5176065 -0.1147311 0.0586093 -0.0157674 0.0593348 -0.0080318 0.0358261 0.0813955 0.070191 0.1215304 -0.1135874 -0.2272266 0.2003482 -0.0607608 0.1927772 -0.4637725 -0.1720943 -0.3886994 0.2339195 0.1681947 0.0746855 -0.0010868 0.0310542 0.0106231 0.014694 0.1313215 0.0198582 0.0926506 -0.0860905 -0.0323061 0.1557621 -0.0202568 0.1082931 -0.0553471 0.0637639 -0.038158 0.0859349 0.0398574 -0.0897588 0.0919117 0.1351604 0.047638 0.0614369 -0.0034062 0.1156167 -0.008325 -0.0170256 -0.9178601 0.1333441 -0.0690969 0.0592299 -0.0782212 -0.0953567 -0.1729642 -0.1074096 0.0404708 0.2641449 0.3367314 0.3347586 0.6120353 0.178363 0.169448 0.4338684 0.1333171 0.1263728 0.0507777 0.0596127 0.0023858 0.0217825 -0.053137 0.0053745 -0.0486397 0.0325272 0.0015127 0.0275079 0.0256247 0.0577243 -0.0710211 0.0177678 0.0119487 0.0186325 -0.0103162 -0.0510093 0.141284 -0.0444688 -0.3877949 0.3981415 0.3223241 -0.3322733 -1.4597622 -0.8455487 0.0250633 -0.0043623 0.0566638 -0.0322868 0.0659427 0.0796404 0.120546 0.0702862 0.0807741 0.0617178 -1.6837947 -0.5095971 0.0581469 -0.6047947 -0.7207174 0.0754988 1.3332355 0.6755977 -0.3248477 1.3047644 0.2934988 -0.0267853 -0.2136462 0.1892911 0.0044571 -0.1216288 -0.026748 0.3375225 -0.1412953 -0.0462121 -0.0305991 0.0288298 0.0634549 -0.0148459 -0.1903919 -0.0456855 -0.1077176 -0.0410191 -0.0379444 0.0282718 -0.0853687 -0.0037394 0.0849666 0.1028719 0.0946929 -0.0135556 -0.01247 -0.0555791 -0.0024784 0.1795838 -0.0263594 -0.0583252 0.005769 -0.0198048 0.0135842 2.6627173 -0.1770723 0.2337887 -0.894824 0.2476562 -0.1806238 -0.0449163 -0.0906437 0.2735794 -0.1006589 -0.18127 0.1719769 0.0601541 0.0120325 -0.1541125 -0.1114741 -0.1209442 0.0335971 -0.033223 0.0781579 -0.2796482 -0.0605838 -0.0900038 -0.0330423 0.0331785 -0.0811573 0.0557152 0.0502074 0.0171245 0.0217259 0.0264552 0.1429825 0.0371721 0.023095 0.032815 0.1078328 0.0601016 0.0288124 -0.0029838 0.0363204 0.1323539 0.0424873 0.0037731 0.0439035 0.1075166 -0.6557831 -0.0693167 0.1711622 0.912413 -0.3288329 0.1642268 -1.0081611 0.2161881 -0.4974815 -1.0410817 0.1727128 -0.2009695 -0.3913817 -0.2641149 0.1334355 1.1667663 0.0223705 -0.297606 0.0894766 0.0226326 -0.0007322 -0.0222471 0.2722315 -0.0234634 0.0878258 -0.0126227 0.3059628 0.1410994 0.0454131 -0.0320022 0.0945802 0.2687174 0.0020461 -0.1221228 -0.0088032 0.2778927 241.5985659|-8.1910176|132.5130288|1.701235|-4.0253759|120.3657467 0.000012646 -0.000005198 -0.000005392 0.000001906 -0.000008456 -0.000003746 -0.000002006 -0.000001119 0.000006128 -0.000001297 -0.000002003 -0.000001345 -0.000003575 0.000006051 -0.000001048 -0.000000572 0.000000475 0.000000443 0.000001202 0.000000473 -0.000000211 0.000000822 0.000000904 -0.000000097 0.000032701 -0.000020404 -0.000003786 0.000005521 0.000009897 -0.000000282 0.000000095 -0.000015414 0.000008269 0.000002605 0.000005781 -0.000006508 0.000002466 0.000008831 0.000000599 0.000000394 0.000001097 0.000002163 -0.000006012 -0.000005597 0.000001213 0.000000535 -0.000001906 0.000002293 -0.000000163 0.000000095 0.000001578 -0.000000299 0.000001762 0.000002642 0.000000536 0.000001218 -0.000000501 -0.000037135 0.000050844 0.000037275 0.000016552 0.000010891 0.000028957 -0.000006850 -0.000002664 -0.000031832 0.000001909 0.000001927 0.000001644 0.000001750 -0.000004988 -0.000003532 -0.000016921 -0.000008183 0.000001082 -0.000016827 -0.000048257 -0.000021802 0.000009588 0.000014252 -0.000006403 0.000000427 0.000009689 -0.000007800 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.4173,1.7421,-.8701;-.8418,.5273,1.2575;-1.531,2.1998,-.2395;-.0823,2.1532,-1.8288;-1.7782,1.4857,1.0234;-.8722,-.1093,2.1477;-2.1822,3.0057,-.5952;-2.6193,1.732,1.6814;.1152,.5358,.0011;-.5174,-1.1892,-1.1783;.0048,-1.9762,-.6262;-.0603,-.8773,-2.1194;-1.8932,-1.1858,-1.1109;-2.5033,-.5166,-1.7287;-2.5276,-1.8512,-.1312;-3.827,-1.4128,.1706;-4.4814,-1.449,-.7193;-4.2328,-2.0896,.9333;-3.8108,-.3831,.5657;1.605,.1397,.0808;3.7907,-.1675,-.4397;3.546,-.8525,.7047;4.7045,-.0534,-1.0136;4.2048,-1.453,1.3234;2.2112,-.6549,1.0029;2.5967,.4262,-.8042;1.714,-1.0204,1.8039;2.4459,1.0308,-1.6002; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C10H14BN2O)] 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 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.4173,1.7421,-.8701;-.8418,.5273,1.2575;-1.5311,2.1998,-.2395;-.0823,2.1532,-1.8288;-1.7782,1.4857,1.0234;-.8722,-.1093,2.1477;-2.1822,3.0057,-.5952;-2.6193,1.732,1.6814;.1152,.5358,.0011;-.5174,-1.1892,-1.1783;.0048,-1.9762,-.6262;-.0603,-.8773,-2.1194;-1.8932,-1.1858,-1.1109;-2.5033,-.5166,-1.7287;-2.5276,-1.8512,-.1312;-3.827,-1.4128,.1706;-4.4814,-1.449,-.7193;-4.2328,-2.0896,.9333;-3.8108,-.3831,.5657;1.605,.1397,.0808;3.7907,-.1675,-.4397;3.5461,-.8525,.7047;4.7045,-.0534,-1.0136;4.2048,-1.453,1.3234;2.2112,-.6549,1.0029;2.5967,.4262,-.8042;1.714,-1.0204,1.8039;2.4459,1.0308,-1.6002; chk=31_OMe_TS.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 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12 12 12 1 1 14 14 1 1 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 1 1 1 0 0 0 1 1 2 2 1 1 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 714 A 630 A 630 952 714 51 50 844.9830751210 28 28 28 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 -0.0204054941 0.000000 2.486490 0.000000 1.359237 2.348085 0.000000 1.095674 3.570186 2.151037 0.000000 2.345871 1.360244 1.471736 3.384827 0.000000 3.569537 1.094805 3.385991 4.642840 2.151520 0.000000 2.187925 3.372232 1.095443 2.580284 2.256909 4.352382 0.000000 3.370300 2.188708 2.256787 4.351506 1.095908 2.580736 2.645114 0.000000 1.580402 1.579400 2.353074 2.450280 2.352122 2.449274 3.425501 3.425160 0.000000 2.949125 2.997430 3.659789 3.432834 3.686740 3.514825 4.550685 4.596606 2.183296 0.000000 3.750080 3.245414 4.466255 4.301844 4.229104 3.456740 5.440907 5.095269 2.591486 1.094008 0.000000 2.923928 3.739931 3.894314 3.044506 4.290945 4.410993 4.680108 5.272836 2.554243 1.091758 1.855051 0.000000 3.287635 3.106354 3.514631 3.865706 3.421287 3.580455 4.232981 4.103325 2.869527 1.377457 2.112432 2.114677 0.000000 3.192257 3.573268 3.246880 3.605473 3.479861 4.225320 3.714177 4.086406 3.310110 2.167775 3.104331 2.500243 1.096231 0.000000 4.232106 3.229192 4.173187 4.989648 3.609657 3.311796 4.891263 4.016607 3.563657 2.361202 2.583394 3.314926 1.343481 2.081752 0.000000 4.760460 3.722460 4.300039 5.544064 3.650469 3.786681 4.776524 3.691946 4.400767 3.580890 3.954190 4.440592 2.330931 2.482455 1.404222 0.000000 5.169329 4.589086 4.716797 5.792969 4.353868 4.800035 5.014599 4.398733 5.058339 3.998879 4.518058 4.672588 2.630803 2.408501 2.079627 1.105134 0.000000 5.700104 4.295514 5.203217 6.546512 4.337658 4.085261 5.701187 4.215080 5.163936 4.367273 4.516895 5.310174 3.235586 3.542819 2.024269 1.097482 1.789768 0.000000 4.253605 3.181510 3.537921 5.105672 2.798765 3.348545 3.935023 2.671690 4.071385 3.812744 4.303167 4.638927 2.670580 2.644146 2.070606 1.102963 1.799138 1.795882 0.000000 2.749814 2.742581 3.765807 3.247771 3.761169 3.235826 4.797241 4.789773 1.543602 2.802846 2.745434 2.940794 3.926150 4.536927 4.592060 5.650229 6.340975 6.306805 5.462478 0.000000 4.640993 4.982309 5.827940 4.723918 5.990544 5.332981 6.765217 7.013928 3.768029 4.488745 4.199810 4.260826 5.813251 6.434114 6.546018 7.742888 8.375371 8.363901 7.670643 2.267716 0.000000 4.991999 4.632795 5.998749 5.349612 5.823810 4.706967 7.027662 6.756116 3.767379 4.491206 3.946432 4.580588 5.743993 6.529152 6.211731 7.413614 8.174555 7.879889 7.373073 2.267478 1.356038 0.000000 5.429307 6.021379 6.675195 5.333614 6.967370 6.410680 7.547139 8.005562 4.736936 5.346557 5.092534 4.960306 6.694908 7.258027 7.504261 8.719929 9.295944 9.370760 8.666737 3.292727 1.085104 2.221091 0.000000 6.031961 5.421694 6.977565 6.428195 6.672587 5.316145 8.022190 7.539332 4.735936 5.350498 4.659908 5.511399 6.571440 7.429153 6.899296 8.114285 8.923175 8.470561 8.122099 3.292442 2.221021 1.085108 2.769563 0.000000 4.020272 3.283777 4.867979 4.600496 4.527477 3.333989 5.937647 5.430579 2.610456 3.533884 3.044313 3.867516 4.647179 5.450493 5.017323 6.142247 6.956071 6.602086 6.043896 1.359836 2.193991 1.381972 3.262649 2.171272 0.000000 3.289426 4.010554 4.528026 3.348103 4.858289 4.586288 5.434635 5.923706 2.611237 3.528114 3.538527 3.238626 4.780425 5.268266 5.647864 6.752541 7.322792 7.482657 6.602077 1.359731 1.382316 2.193880 2.171768 3.262572 2.140818 0.000000 4.395902 3.037459 5.007559 5.147375 4.368703 2.763490 6.094723 5.135013 2.868441 3.728442 3.120976 4.308219 4.640676 5.524467 4.735674 5.790101 6.703242 6.104554 5.697594 2.080081 3.173913 2.143052 4.220943 2.573350 1.011090 3.110294 0.000000 3.039206 4.385070 4.362776 2.775583 4.993310 5.133812 5.131162 6.075888 2.870742 3.726578 3.993612 3.192352 4.896957 5.187059 5.932861 6.961000 7.410241 7.794809 6.770165 2.080092 2.142660 3.173276 2.573122 4.220291 3.110094 1.010868 4.041108 0.000000 C10H14BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:3,5,1,2,21,22,20,9,26,25;10,16,13,15/E:(1,2)(3,4)(5,6)(9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3;1.3,3.3/rA:28nC3C3C3HC3HHHBC3HHC3HOCHHHC3C3C3HHNNHH/rB:;s1;s1;s2s3;s2;s3;s5;s1s2;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s9;;s21;s21;s22;s20s22;s20s21;s25;s26;/rC:-.2801,1.8241,-.8487;-.7455,.6703,1.3042;-1.3611,2.3512,-.2155;.066,2.2003,-1.8178;-1.6323,1.673,1.0623;-.8,.0516,2.2057;-1.9724,3.1844,-.579;-2.452,1.975,1.724;.1971,.6063,.0385;-.5387,-1.1026,-1.1039;-.053,-1.9066,-.5431;-.0758,-.8316,-2.0548;-1.9116,-1.0248,-1.0231;-2.492,-.3349,-1.6467;-2.5698,-1.6386,-.0257;-3.8408,-1.1266,.2811;-4.5057,-1.1432,-.6016;-4.2737,-1.7676,1.0596;-3.7658,-.0926,.6577;1.6646,.133,.1106;3.8252,-.2989,-.4259;3.5569,-.9501,.7329;4.7376,-.2435,-1.0106;4.1895,-1.5742,1.3557;2.2376,-.6768,1.0406;2.6605,.3511,-.789;1.7304,-1.0015,1.8528;2.5334,.9491,-1.5941; 1.2005285 0.4300553 0.3801934 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= 709 709 709 709 709 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -598.672994959509 -598.825208550795 -0.152213591286 -598.983047239732 -0.157838688937 -598.983288163289 -0.000240923557 -598.983335488308 -0.000047325019 -598.983343937922 -0.000008449614 -598.983344914458 -0.000000976536 -598.983345250652 -0.000000336194 -598.983345454891 -0.000000204239 -598.983345587850 -0.000000132959 -598.983345633786 -0.000000045936 -598.983345649352 -0.000000015566 -598.983345656460 -0.000000007109 -598.983345661298 -0.000000004837 -598.983345662940 -0.000000001642 -598.983345663218 -0.000000000279 -598.983345663274 -0.000000000056 -598.983345663305 -0.000000000031 -598.983345663 18 0.7841 5.957293715288e+02 -3.084391247111e+03 1.044715860292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571829010 LenY= 1571318500 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. 0.7841 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 C C C H C H H H B C H H C H O C H H H C C C H H N N H H 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 13 13 13 1 1 14 14 1 1 -0.01217 -0.01252 0.00053 -0.00044 0.00202 -0.00031 -0.00111 -0.00126 0.03705 -0.01521 0.00516 0.00584 0.03356 -0.00718 0.02374 0.00379 0.00113 -0.00014 0.00087 -0.01957 -0.00242 -0.00253 -0.00027 -0.00026 0.01116 0.01130 -0.00149 -0.00147 -13.67664 -14.07993 0.59122 -1.98548 2.27245 -1.36583 -4.97148 -5.65321 53.14621 -17.10355 23.07749 26.10161 37.72968 -32.09162 -14.38978 4.25619 5.05923 -0.63000 3.90085 -22.00336 -2.72272 -2.84145 -1.21684 -1.14663 3.60646 3.65155 -6.64128 -6.58739 -4.88016 -5.02407 0.21096 -0.70847 0.81087 -0.48736 -1.77395 -2.01721 18.96389 -6.10297 8.23462 9.31370 13.46289 -11.45109 -5.13463 1.51871 1.80526 -0.22480 1.39192 -7.85135 -0.97153 -1.01390 -0.43420 -0.40915 1.28688 1.30296 -2.36977 -2.35054 -4.56203 -4.69656 0.19721 -0.66229 0.75801 -0.45559 -1.65831 -1.88571 17.72767 -5.70513 7.69782 8.70656 12.58527 -10.70461 -4.79992 1.41971 1.68758 -0.21015 1.30118 -7.33953 -0.90820 -0.94781 -0.40589 -0.38247 1.20299 1.21803 -2.21529 -2.19732 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 0.005324 0.001438 0.005584 -0.002725 0.008392 -0.001506 -0.001482 0.002484 -0.036103 0.087194 0.010785 0.011333 -0.268771 -0.016250 -0.128225 0.011759 0.006969 0.002658 0.002795 -0.043600 -0.002407 -0.002111 0.002401 0.000772 -0.079690 -0.080409 -0.003382 -0.006636 -0.000429 -0.001894 0.008688 0.000166 0.006419 -0.002488 0.004684 -0.003428 0.059249 -0.085869 -0.004924 -0.003172 0.238266 0.014070 0.105756 -0.005842 -0.003329 -0.002391 -0.000919 0.053970 0.005927 0.004766 -0.001506 -0.000121 0.101665 0.099463 -0.002146 -0.000428 -0.004894 0.000456 -0.014272 0.002559 -0.014811 0.003994 -0.003202 0.000944 -0.023146 -0.001325 -0.005861 -0.008160 0.030505 0.002180 0.022469 -0.005918 -0.003640 -0.000266 -0.001876 -0.010369 -0.003520 -0.002655 -0.000895 -0.000651 -0.021976 -0.019054 0.005528 0.007064 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 0.025395 0.015928 0.036936 0.001552 0.045317 0.002405 -0.002559 0.000424 0.072431 -0.070202 0.002078 -0.003300 0.108053 -0.017365 0.119588 0.000964 0.000135 0.001695 -0.001483 0.019819 0.002640 0.001872 -0.000061 -0.001808 0.071938 0.069912 0.004113 0.000793 0.014041 0.018053 0.030166 0.000406 0.032452 -0.001552 0.004044 -0.005040 0.048002 -0.048920 -0.003921 0.002268 0.090808 0.026293 0.108926 -0.003729 -0.000625 -0.004014 -0.004616 0.011454 0.001919 0.003020 -0.001936 0.001687 0.049084 0.043944 -0.005148 0.001073 0.014652 0.010609 0.028918 -0.004352 0.037053 -0.001301 -0.002663 0.004626 0.090288 -0.120386 0.005116 0.004544 0.407054 -0.005550 0.262411 -0.000856 0.000301 -0.000608 0.001647 0.060714 0.008349 0.007402 0.000272 -0.001067 0.132997 0.136007 -0.004586 -0.006530 -0.614 0.7752 -0.1484 -0.4237 -0.1651 0.8906 0.6659 0.6097 0.4299 -0.0233 -0.0143 0.0376 -3.133 -1.918 5.051 -1.118 -0.684 1.802 -1.045 -0.64 1.685 1 C 13 0.7661 -0.4149 -0.4908 -0.0123 0.7541 -0.6566 0.6426 0.5091 0.5727 -0.0188 -0.0114 0.0301 -2.517 -1.529 4.045 -0.898 -0.545 1.443 -0.839 -0.51 1.349 2 C 13 -0.477 -0.1632 0.8636 -0.6231 0.7558 -0.2014 0.6199 0.6342 0.4622 -0.0364 -0.0295 0.0659 -4.884 -3.954 8.838 -1.743 -1.411 3.154 -1.629 -1.319 2.948 3 C 13 0.659 -0.6213 -0.4239 0.7485 0.4868 0.4502 -0.0733 -0.614 0.7859 -0.0044 -0.0015 0.0059 -2.374 -0.785 3.159 -0.847 -0.28 1.127 -0.792 -0.262 1.054 4 H 1 0.1212 -0.665 0.737 0.7737 -0.4018 -0.4898 0.6218 0.6296 0.4658 -0.0429 -0.0357 0.0786 -5.758 -4.788 10.546 -2.054 -1.709 3.763 -1.921 -1.597 3.518 5 C 13 -0.6313 0.7755 0.0035 0.7069 0.5736 0.4138 -0.3189 -0.2636 0.9104 -0.0045 -5.0E-4 0.0049 -2.375 -0.247 2.622 -0.848 -0.088 0.936 -0.792 -0.082 0.875 6 H 1 -0.6119 0.0479 0.7894 0.6708 0.5603 0.486 -0.419 0.8269 -0.375 -0.0065 -7.0E-4 0.0072 -3.467 -0.368 3.835 -1.237 -0.131 1.369 -1.157 -0.123 1.279 7 H 1 -0.3356 0.7254 -0.6009 0.6645 0.6345 0.3948 -0.6677 0.2668 0.695 -0.0075 -1.0E-4 0.0076 -3.978 -0.056 4.035 -1.42 -0.02 1.44 -1.327 -0.019 1.346 8 H 1 -0.163 -0.4722 0.8663 0.8968 -0.4369 -0.0694 0.4112 0.7656 0.4947 -0.0814 -0.0751 0.1565 -13.936 -12.858 26.794 -4.973 -4.588 9.561 -4.648 -4.289 8.937 9 B 11 0.2883 0.7816 0.5531 -0.0213 -0.5723 0.8198 0.9573 -0.2482 -0.1483 -0.197 0.084 0.113 -26.429 11.269 15.16 -9.431 4.021 5.409 -8.816 3.759 5.057 10 C 13 0.1913 -0.6474 0.7377 0.0852 0.7597 0.6446 0.9778 0.0604 -0.2005 -0.0114 -3.0E-4 0.0117 -6.065 -0.187 6.252 -2.164 -0.067 2.231 -2.023 -0.062 2.085 11 H 1 -0.1593 -0.5238 0.8368 0.1253 0.8301 0.5434 0.9793 -0.1914 0.0666 -0.0114 -7.0E-4 0.0121 -6.102 -0.371 6.473 -2.177 -0.132 2.31 -2.035 -0.124 2.159 12 H 1 0.8606 0.1871 -0.4737 0.4821 -0.5993 0.6391 0.1643 0.7783 0.606 -0.2953 -0.2827 0.578 -39.621 -37.938 77.559 -14.138 -13.537 27.675 -13.216 -12.655 25.871 13 C 13 0.8261 0.2229 -0.5175 0.2069 0.7343 0.6466 -0.5241 0.6412 -0.5605 -0.0374 0.0043 0.0331 -19.958 2.289 17.669 -7.121 0.817 6.305 -6.657 0.764 5.894 14 H 1 -0.2002 -0.5887 0.7831 0.9319 -0.3613 -0.0333 0.3026 0.7231 0.6209 -0.2026 -0.1785 0.3811 14.663 12.915 -27.578 5.232 4.608 -9.841 4.891 4.308 -9.199 15 O 17 0.1445 0.4951 0.8568 -0.1508 0.8667 -0.4754 0.9779 0.0605 -0.1999 -0.007 -0.0055 0.0126 -0.945 -0.743 1.688 -0.337 -0.265 0.602 -0.315 -0.248 0.563 16 C 13 0.056 -0.5051 0.8613 0.0196 0.863 0.5048 0.9982 0.0114 -0.0582 -0.0039 -0.0032 0.007 -2.058 -1.681 3.739 -0.734 -0.6 1.334 -0.686 -0.561 1.247 17 H 1 0.5583 -0.5699 0.6029 0.1896 0.7951 0.576 0.8077 0.2073 -0.552 -0.0034 -0.0024 0.0058 -1.819 -1.295 3.114 -0.649 -0.462 1.111 -0.607 -0.432 1.039 18 H 1 0.4844 -0.1773 0.8567 0.3356 0.942 0.0051 0.8079 -0.285 -0.5158 -0.0048 -0.0014 0.0063 -2.575 -0.767 3.343 -0.919 -0.274 1.193 -0.859 -0.256 1.115 19 H 1 0.8603 -0.3745 0.3459 -0.4828 -0.3806 0.7887 0.1637 0.8455 0.5083 -0.0476 -0.0467 0.0943 -6.391 -6.265 12.655 -2.28 -2.235 4.516 -2.132 -2.09 4.221 20 C 13 -0.06 -0.4941 0.8673 0.9721 -0.2262 -0.0616 0.2267 0.8395 0.4939 -0.0084 -0.0031 0.0116 -1.128 -0.422 1.55 -0.403 -0.15 0.553 -0.376 -0.141 0.517 21 C 13 -0.3007 -0.4524 0.8396 0.9194 -0.3714 0.1292 0.2533 0.8108 0.5277 -0.0077 -0.0024 0.0102 -1.037 -0.328 1.365 -0.37 -0.117 0.487 -0.346 -0.109 0.455 22 C 13 0.3528 -0.4835 0.8011 0.2316 0.8746 0.4259 0.9066 -0.0353 -0.4205 -0.0019 -0.0014 0.0033 -1.02 -0.741 1.762 -0.364 -0.265 0.629 -0.34 -0.247 0.588 23 H 1 -0.64 -0.2225 0.7355 0.2899 0.8165 0.4993 0.7116 -0.5328 0.458 -0.0018 -0.0014 0.0032 -0.958 -0.755 1.714 -0.342 -0.269 0.611 -0.32 -0.252 0.572 24 H 1 -0.597 -0.2727 0.7545 0.7497 -0.5244 0.4037 0.2856 0.8067 0.5174 -0.1089 -0.1036 0.2124 -4.199 -3.995 8.194 -1.498 -1.425 2.924 -1.401 -1.332 2.733 25 N 14 0.2819 -0.5895 0.757 0.9201 -0.0574 -0.3874 0.2718 0.8057 0.5262 -0.1086 -0.1033 0.2119 -4.189 -3.983 8.172 -1.495 -1.421 2.916 -1.397 -1.329 2.726 26 N 14 0.8149 -0.5654 0.1275 0.4001 0.708 0.5819 -0.4193 -0.4232 0.8032 -0.007 -0.0036 0.0106 -3.757 -1.916 5.672 -1.34 -0.684 2.024 -1.253 -0.639 1.892 27 H 1 PT5604S 2024-09-21T21:36:50.000 -19.26615 -14.50912 -14.50868 -10.35825 -10.34849 -10.34771 -10.31880 -10.31748 -10.26023 -10.24175 -10.24135 -10.21929 -10.21917 -6.78096 -1.15939 -1.15918 -1.02727 -0.89025 -0.87445 -0.85010 -0.77409 -0.76526 -0.75262 -0.73425 -0.69558 -0.65997 -0.65082 -0.59850 -0.58578 -0.56911 -0.56483 -0.55754 -0.54929 -0.54754 -0.54582 -0.54351 -0.52637 -0.47265 -0.45656 -0.43447 -0.42995 -0.42783 -0.41205 -0.40761 -0.38748 -0.37428 -0.35256 -0.35133 -0.29907 -0.25318 -0.17848 0.05721 0.07437 0.08142 0.09166 0.11072 0.13364 0.13802 0.14596 0.15956 0.16245 0.16888 0.17023 0.17623 0.18367 0.19370 0.19866 0.20498 0.21146 0.21551 0.22197 0.22541 0.23529 0.24176 0.24714 0.25447 0.25930 0.27268 0.29278 0.29909 0.30314 0.30729 0.31292 0.31965 0.32194 0.32846 0.33998 0.34329 0.35638 0.35910 0.37063 0.38286 0.38520 0.39479 0.40763 0.41176 0.42299 0.42850 0.43474 0.43648 0.43998 0.44475 0.44970 0.45617 0.45945 0.47245 0.47700 0.47932 0.48516 0.48721 0.49508 0.50021 0.50336 0.50791 0.51565 0.51784 0.52240 0.52663 0.53145 0.53711 0.54115 0.54801 0.55817 0.56574 0.57101 0.57355 0.58052 0.58347 0.59029 0.59943 0.60497 0.61231 0.62374 0.62575 0.62980 0.65369 0.66759 0.67386 0.68125 0.70425 0.70907 0.71323 0.72290 0.72884 0.74488 0.74914 0.75915 0.76415 0.77213 0.77690 0.78892 0.79101 0.80143 0.82426 0.83740 0.84846 0.85369 0.86265 0.87154 0.88760 0.89428 0.90732 0.91416 0.91744 0.92115 0.94562 0.95035 0.96092 0.96570 0.98048 0.98966 0.99317 1.00249 1.01829 1.03317 1.03764 1.04246 1.05496 1.05854 1.06708 1.07491 1.07726 1.08995 1.09509 1.10171 1.10769 1.11693 1.13095 1.13881 1.14184 1.14862 1.15503 1.16407 1.16872 1.17854 1.18913 1.20357 1.22065 1.22502 1.23172 1.23397 1.24571 1.25125 1.26204 1.27209 1.27660 1.28477 1.29954 1.30768 1.31539 1.32896 1.33496 1.34620 1.35292 1.36187 1.36907 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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) GINC-NODO02 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-598.9833457 S2=0.784109 S2-1=0. 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