Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 64 65 322 (5D, 7F) def2SVP 90 90 C1[X(C12H14BN2O3)] C1[X(C12H14BN2O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 230.95099999999996 0 2 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.224,1.2797,.1701;3.4091,1.1921,.6671;3.1116,2.4889,.3883;4.3479,.7247,.9465;3.7318,3.3792,.3849;2.2414,.4761,.532;2.164,-.5551,.6082;1.7669,2.5118,.0859;1.2151,3.331,-.1375;-.9903,-.0417,.9251;-1.2134,1.9798,-.7476;-2.3356,-.0092,1.0707;-.4294,-.7579,1.54;-2.5552,1.9194,-.562;-.8403,2.7496,-1.4396;-3.2029,.9306,.3277;-2.8753,-.6708,1.7568;-3.2546,2.6032,-1.0547;-.292,.9135,-.0896;-4.4218,.9024,.4555;-.1463,-.4517,-1.855;-.0655,.301,-2.6424;.9453,-1.2471,-1.5776;1.9481,-.9436,-1.8873;.9076,-2.2278,-.4996;-.2003,-2.9574,-.4529;1.7848,-2.3151,.3551;-.3814,-3.7902,.6802;-.4191,-3.1901,1.6012;-1.3369,-4.3038,.5302;.4361,-4.5197,.7663;-1.1548,-.8063,-1.6356; /usr/local/CompChem/Gaussian/g16/g16 Output=22_COOMe_TS.log chk=22_COOMe_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 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 25 26 28 28 28 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 22 23 32 24 25 26 27 28 29 30 31 1.3461 1.349 1.581 1.3594 1.0853 1.3764 1.085 1.3785 1.0369 1.818 1.0127 1.3535 1.098 1.5588 1.3559 1.1003 1.5553 1.4791 1.0953 1.4795 1.0952 1.2259 1.0923 1.3789 1.0913 1.0925 1.4578 1.3274 1.2278 1.4177 1.0999 1.0952 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 23 23 26 25 7 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 27 28 28 28 28 28 28 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 32 32 24 25 25 26 27 27 28 25 29 30 31 30 31 31 104.9413 129.0972 125.9559 130.7647 106.8867 122.3486 131.169 105.9202 122.91 110.92 123.8501 124.9939 111.3306 122.2316 126.3936 117.5884 120.0407 122.3707 116.9206 119.859 123.0138 122.9575 122.8644 114.1757 123.0443 122.8581 114.0968 118.0396 121.0667 120.8889 117.6837 118.605 115.4739 118.9432 115.9278 120.2483 120.6252 121.0876 114.8452 114.6697 122.9612 122.188 117.2312 100.2045 110.681 106.1071 110.9507 109.911 108.7869 110.3891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 6 6 7 7 27 27 10 10 -1 -2 173.4178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0492 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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 32 32 21 21 24 24 23 27 23 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 27 27 28 28 28 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 26 27 26 27 28 28 7 7 29 30 31 -0.2925 -174.9512 -179.455 5.8864 0.1059 -177.622 179.3029 1.5751 43.8926 -169.0378 -135.1077 11.9619 -0.717 179.6087 179.3873 -0.2869 0.3719 174.9568 -179.5345 -4.9496 0.117 177.7292 -179.591 -1.9787 24.5445 -140.3523 178.4519 -0.9384 -1.6826 178.9272 155.4356 7.3507 -24.7055 -172.7904 179.4402 -0.898 4.506 -175.8322 -156.5188 -8.7428 28.8687 176.6447 -3.0697 177.724 176.3689 -2.8374 1.5654 -179.2268 -178.1234 1.0844 19.419 177.4057 173.6925 -28.3208 44.8054 -130.3967 -156.0149 28.783 -171.1538 4.0896 38.0755 -136.7718 61.0025 -179.7951 -59.8702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 340 A 322 A 548 340 1287.0512788443 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.20791 0.00169 0.00416 0.00552 0.00708 0.00871 0.00931 0.01231 0.01271 0.01397 0.01633 0.01796 0.01837 0.01878 0.02208 0.02223 0.02235 0.02367 0.02433 0.02795 0.03357 0.04069 0.04267 0.04641 0.05254 0.05445 0.05682 0.08166 0.08413 0.09308 0.09667 0.09879 0.10331 0.10484 0.10572 0.10606 0.10955 0.11077 0.11577 0.12155 0.12562 0.13309 0.14176 0.14999 0.15369 0.16791 0.18678 0.18910 0.19154 0.19575 0.22138 0.22672 0.22828 0.23787 0.24589 0.25233 0.25943 0.26910 0.28773 0.32347 0.32768 0.34383 0.34508 0.34739 0.34999 0.35717 0.35748 0.35841 0.36072 0.36481 0.36662 0.37381 0.37762 0.38451 0.38566 0.39335 0.40843 0.42131 0.45743 0.46562 0.48362 0.50257 0.50600 0.57695 0.58280 0.63246 0.74122 0.81920 0.86217 1.40906 1.691954910e-11 0.00000000e+00 Linear search 1 2 0.00006809 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.54312 2.54850 2.99310 2.56901 2.05089 2.60082 2.05045 2.60484 1.96087 3.42546 1.91377 2.55534 2.07505 2.95210 2.55940 2.07937 2.94610 2.79685 2.06975 2.79828 2.06971 2.31448 2.06471 2.61665 2.06303 2.06461 2.75060 2.51013 2.32211 2.67857 2.07868 2.06968 2.07688 1.83192 2.25514 2.19596 2.28225 1.86566 2.13528 2.28962 1.84827 2.14528 1.93568 2.16300 2.18087 1.94322 2.13318 2.20604 2.05200 2.09726 2.13392 2.04098 2.09416 2.14437 2.14594 2.14478 1.99244 2.14729 2.14497 1.99091 2.06069 2.11308 2.10934 2.04546 2.06240 2.01106 2.06999 2.01894 2.09320 2.10206 2.11663 2.00237 2.00247 2.14651 2.13104 2.04545 1.74111 1.93260 1.85213 1.93650 1.91842 1.89776 1.92640 3.02513 2.92633 -0.00523 -3.05926 -3.12801 0.10114 0.00208 -3.10046 3.12570 0.02316 0.79380 -2.95951 -2.32538 0.20449 -0.01184 3.13501 3.13150 -0.00484 0.00646 3.05941 -3.13357 -0.08062 0.00179 3.10233 -3.13510 -0.03455 0.41617 -2.47940 3.11511 -0.01695 -0.02983 3.12129 2.67443 0.12678 -0.47067 -3.01832 3.13107 -0.01510 0.07885 -3.06732 -2.69259 -0.15098 0.54387 3.08548 -0.05176 3.10285 3.08106 -0.04751 0.02565 -3.12893 -3.11174 0.01687 0.36073 3.11142 3.01460 -0.51790 0.77396 -2.28386 -2.73769 0.48767 -2.99100 0.06765 0.67126 -2.38050 1.06032 3.14152 -1.04874 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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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-2.28378 -2.73760 0.48775 -2.99102 0.06763 0.67118 -2.38059 1.06038 3.14159 -1.04867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000408 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.596356e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 25 26 28 28 28 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 22 23 32 24 25 26 27 28 29 30 31 1.3458 1.3486 1.5839 1.3595 1.0853 1.3763 1.0851 1.3784 1.0376 1.8127 1.0127 1.3522 1.0981 1.5622 1.3544 1.1004 1.559 1.48 1.0953 1.4808 1.0952 1.2248 1.0926 1.3847 1.0917 1.0925 1.4556 1.3283 1.2288 1.4174 1.1 1.0952 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 23 23 26 25 7 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 27 28 28 28 28 28 28 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 32 32 24 25 25 26 27 27 28 25 29 30 31 30 31 31 104.9615 129.2101 125.819 130.7634 106.8942 122.3423 131.1854 105.8982 122.9157 110.9066 123.9311 124.9545 111.3383 122.222 126.3969 117.5711 120.1639 122.2647 116.9395 119.9868 122.8633 122.9531 122.8866 114.1583 123.0308 122.8977 114.0709 118.0689 121.0703 120.8565 117.1963 118.167 115.2255 118.6018 115.6767 119.9313 120.4392 121.2738 114.7273 114.7333 122.9862 122.0996 117.1954 99.7583 110.7297 106.1194 110.9533 109.9176 108.7337 110.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 6 7 27 10 -1 173.3273 -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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 32 32 21 21 24 24 23 27 23 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 26 26 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 27 27 28 28 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 26 27 26 27 28 28 7 7 29 30 -0.2996 -175.2828 -179.2217 5.7951 0.1194 -177.6431 179.0894 1.3269 45.4813 -169.5676 -133.2344 11.7167 -0.6781 179.6228 179.4218 -0.2774 0.3703 175.2914 -179.5402 -4.619 0.1023 177.7505 -179.6279 -1.9797 23.8448 -142.0593 178.4827 -0.9714 -1.7093 178.8366 153.2336 7.2642 -26.9676 -172.9371 179.3971 -0.8649 4.5177 -175.7444 -154.2741 -8.6508 31.1614 176.7847 -2.9657 177.7801 176.5319 -2.7224 1.4695 -179.2746 -178.2895 0.9664 20.6682 178.271 172.724 -29.6732 44.3447 -130.8555 -156.8581 27.9417 -171.3717 3.8758 38.4605 -136.3925 60.7517 179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0261174939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.95099999999996 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AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.1426,-1.3342,-.1557;3.3217,-1.3874,-.681;2.942,-2.6643,-.4101;4.2859,-.9807,-.9687;3.5013,-3.594,-.4226;2.2063,-.5966,-.5238;2.1967,.4386,-.5945;1.6027,-2.6002,-.0902;1.0001,-3.3829,.1334;-.9973,.1038,-.9064;-1.324,-1.8988,.7758;-2.3394,.1239,-1.0701;-.4004,.7946,-1.5166;-2.6582,-1.7863,.5715;-.9912,-2.6775,1.4783;-3.2539,-.7777,-.3343;-2.8436,.8034,-1.7657;-3.3916,-2.4372,1.0593;-.3468,-.8737,.124;-4.4677,-.7027,-.4795;-.1212,.4759,1.8599;-.0835,-.2653,2.6618;1.0211,1.2057,1.5776;2.003,.8378,1.8847;1.0469,2.1811,.4975;-.0178,2.9731,.4385;1.9344,2.2157,-.3517;-.1384,3.8127,-.6972;-.196,3.2151,-1.6189;-1.0665,4.3779,-.5603;.7185,4.4967,-.773;-1.1049,.9037,1.657; 0.4759239 0.3880812 0.2481973 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= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. 1 0.8029 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.36D-14 1.01D-09 XBig12= 2.32D-01 1.42D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.36D-14 1.01D-09 XBig12= 3.45D-02 5.65D-02. 93 vectors produced by pass 2 Test12= 3.36D-14 1.01D-09 XBig12= 1.01D-03 7.06D-03. 93 vectors produced by pass 3 Test12= 3.36D-14 1.01D-09 XBig12= 2.93D-05 8.18D-04. 93 vectors produced by pass 4 Test12= 3.36D-14 1.01D-09 XBig12= 3.69D-07 7.63D-05. 93 vectors produced by pass 5 Test12= 3.36D-14 1.01D-09 XBig12= 4.29D-09 7.44D-06. 93 vectors produced by pass 6 Test12= 3.36D-14 1.01D-09 XBig12= 4.05D-11 6.07D-07. 79 vectors produced by pass 7 Test12= 3.36D-14 1.01D-09 XBig12= 3.72D-13 5.33D-08. 15 vectors produced by pass 8 Test12= 3.36D-14 1.01D-09 XBig12= 3.52D-15 5.10D-09. 3 vectors produced by pass 9 Test12= 3.36D-14 1.01D-09 XBig12= 1.45D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 748 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 262.044 17.643 191.869 7.141 -6.467 146.517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C H C H C O O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 13 17 17 13 1 1 1 1 -0.02487 0.00089 -0.00180 -0.00024 -0.00002 0.00642 -0.00031 0.01839 -0.00066 -0.03416 -0.03053 0.02274 0.00114 0.02864 0.00119 -0.02601 -0.00219 -0.00245 0.06040 0.06338 -0.05884 0.00433 0.07198 -0.00506 -0.01802 0.00791 0.02290 0.00020 0.00042 0.00002 0.00048 0.00531 -27.96365 0.99699 -2.02766 -1.08322 -0.09464 2.07301 -1.38281 5.94265 -2.95624 -38.40725 -34.32348 25.56896 5.09834 32.20186 5.32924 -29.23632 -9.78448 -10.96340 86.63210 -38.42178 -66.14314 19.35551 80.92159 -22.60215 -20.25668 -4.79251 -13.88147 0.22077 1.88238 0.06945 2.14133 23.75352 -9.97813 0.35575 -0.72352 -0.38652 -0.03377 0.73970 -0.49342 2.12048 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1.566 2.048 10 C 13 0.0567 0.7251 0.6863 0.4062 -0.6447 0.6476 0.912 0.2421 -0.3311 -0.1015 0.044 0.0575 -13.617 5.902 7.716 -4.859 2.106 2.753 -4.542 1.969 2.574 11 C 13 0.9701 0.2368 -0.0531 -0.209 0.704 -0.6787 -0.1234 0.6695 0.7325 -0.0746 -0.0683 0.1429 -10.009 -9.164 19.174 -3.572 -3.27 6.842 -3.339 -3.057 6.396 12 C 13 0.6886 0.4186 -0.5921 -0.0901 0.8596 0.5029 0.7195 -0.293 0.6297 -0.0049 -0.0022 0.0071 -2.627 -1.169 3.796 -0.938 -0.417 1.355 -0.876 -0.39 1.266 13 H 1 0.9079 -0.2326 0.3488 0.3982 0.739 -0.5435 -0.1313 0.6323 0.7635 -0.0902 -0.0833 0.1734 -12.098 -11.175 23.273 -4.317 -3.987 8.304 -4.036 -3.727 7.763 14 C 13 -0.5537 0.7155 -0.426 -3.0E-4 0.5114 0.8593 0.8327 0.476 -0.2829 -0.0041 -0.0032 0.0073 -2.207 -1.695 3.902 -0.787 -0.605 1.392 -0.736 -0.565 1.301 15 H 1 -0.0256 0.6069 0.7943 0.1001 0.7922 -0.602 0.9946 -0.0641 0.081 -0.0431 0.0103 0.0328 -5.779 1.384 4.395 -2.062 0.494 1.568 -1.928 0.462 1.466 16 C 13 0.9232 0.3227 -0.2088 -0.0893 0.7083 0.7002 0.3738 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0.000003412 -0.000005613 -0.000000458 0.000003648 -0.000001942 0.000009906 -0.000002089 -0.000001397 0.000000308 -0.000005457 -0.000008710 -0.000005503 0.000002468 -0.000000550 -0.000000124 -0.000000372 0.000000768 -0.000000160 -0.000238732 0.002214602 0.002807271 0.000001916 0.000000921 -0.000000391 0.000212762 -0.002203030 -0.002805281 0.000001388 0.000007774 0.000004865 0.000045050 0.000002205 -0.000009444 -0.000002973 0.000003246 0.000005385 -0.000111493 -0.000020839 -0.000049954 0.000032352 0.000039789 -0.000014770 0.000055598 0.000004525 0.000040381 -0.000002959 -0.000029577 0.000036638 0.000002740 0.000000376 -0.000006951 0.000001748 0.000002447 -0.000005832 0.000001359 0.000006336 -0.000005845 0.000002551 -0.000003066 -0.000004653 0.002807271 0.000516844 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7998 0.7999 0.7999 open 1 1 1 -824.818540589268 -824.818541956639 -0.000001367371 -824.818542037560 -0.000000080921 -824.818542039869 -0.000000002308 -824.818542041721 -0.000000001853 -824.818542041841 -0.000000000120 -824.818542041918 -0.000000000077 -824.818542041931 -0.000000000013 -824.818542041931 0.000000000000 -824.818542041941 -0.000000000010 -824.818542042 10 0.7999 8.166232661426e+02 -4.492897047470e+03 1.564978878042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624314 LenY= 1572508273 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. 0.7999 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C H C H C O O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 13 17 17 13 1 1 1 1 -0.02430 0.00094 -0.00175 -0.00023 -0.00001 0.00510 -0.00022 0.01696 -0.00060 -0.03299 -0.02821 0.02138 0.00111 0.02716 0.00115 -0.02424 -0.00204 -0.00227 0.06212 0.05773 -0.06123 0.00451 0.07703 -0.00537 -0.01925 0.00870 0.02551 0.00011 0.00047 0.00002 0.00055 0.00559 -27.31396 1.05313 -1.97000 -1.04666 -0.05038 1.64940 -0.96769 5.47937 -2.66988 -37.08782 -31.71216 24.03616 4.95017 30.53188 5.14977 -27.25591 -9.13549 -10.12788 89.10400 -34.99543 -68.83017 20.14085 86.59822 -24.02395 -21.64292 -5.27475 -15.46275 0.12805 2.11244 0.07845 2.43675 24.98878 -9.74630 0.37578 -0.70295 -0.37347 -0.01798 0.58855 -0.34530 1.95518 -0.95268 -13.23386 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2.09150 2.11189 2.11537 2.12250 2.12589 2.16992 2.17233 2.19976 2.20756 2.23072 2.24153 2.25063 2.26247 2.27839 2.30377 2.32523 2.34260 2.35969 2.36838 2.39175 2.40265 2.41375 2.41808 2.43200 2.44182 2.45057 2.45575 2.49987 2.52794 2.53777 2.56252 2.56540 2.59410 2.61206 2.62640 2.66409 2.72309 2.73602 2.74793 2.75306 2.77472 2.78269 2.79260 2.79730 2.80838 2.82215 2.83444 2.85849 2.87991 2.88658 2.89586 2.90543 2.94634 2.95415 2.96669 2.98508 3.00005 3.00676 3.01699 3.04450 3.07309 3.12162 3.14093 3.16473 3.23504 3.25939 3.27156 3.28625 3.35086 3.40988 3.48618 3.54777 3.56381 3.62152 3.68031 3.72934 3.75235 3.77386 2-A. 3.39237757e+00 -1.15074208e+00 -1.91246249e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6226 -2.9249 -0.0486 9.1053 -121.5329 -84.1353 -105.5118 -17.7777 -4.4032 -5.4778 -17.8062 19.5913 -1.7851 -17.7777 -4.4032 -5.4778 192.3119 -9.6005 -4.7229 21.0069 -8.7846 5.2901 0.7585 7.2391 -10.7895 12.7849 -3371.2036 -1956.2578 -586.8094 -203.0750 -130.6039 -149.1640 -63.8146 4.7389 -26.8157 -819.0918 -581.6913 -500.8263 5.4172 0.2818 3.3322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -824.818542 0.79992 0. 0.751397 7.522E-9 7.895E-7 -11.5970799,12.9607473,-1.3636673,14.7265315,3.0936825,-4.2403468 C01 [X(C12H14B1N2O3)] 3.4536401 0.951274 0.0156994 0.000000570 -0.000000194 0.000000899 0.000000301 -0.000000516 -0.000000088 0.000000601 -0.000000694 0.000000778 0.000000221 -0.000000938 -0.000000221 0.000000445 -0.000000631 0.000001114 -0.000000621 -0.000000661 0.000000953 0.000000190 -0.000000794 -0.000001685 0.000000169 0.000000017 0.000000569 0.000000333 -0.000000069 0.000001503 0.000000309 -0.000000761 0.000000067 0.000000021 0.000000618 0.000001507 0.000000137 -0.000000299 0.000000380 -0.000000005 0.000000358 0.000000095 0.000000262 0.000000609 0.000001256 0.000000097 0.000000836 0.000001537 0.000000158 0.000000231 0.000000964 0.000000182 -0.000000517 0.000000186 0.000000164 0.000000887 0.000001854 0.000000264 0.000000071 0.000000220 0.000000155 0.000000232 0.000001108 -0.000000358 0.000001050 0.000000093 -0.000000303 0.000001216 0.000000189 -0.000001286 0.000000610 -0.000000846 -0.000000377 0.000000459 -0.000000926 0.000000603 0.000000735 -0.000001590 -0.000000399 -0.000000241 -0.000001628 -0.000000565 -0.000000445 -0.000000401 -0.000000198 -0.000000390 -0.000001808 -0.000000061 -0.000001023 -0.000001525 -0.000000364 -0.000000121 -0.000001890 -0.000000382 -0.000000386 -0.000002180 -0.000000263 0.000000751 -0.000000485 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.2187,1.2674,.1578;3.3981,1.1921,.679;3.0929,2.4898,.4125;4.3375,.7291,.9636;3.7054,3.3852,.4265;2.2383,.468,.5217;2.1686,-.5651,.5895;1.7516,2.5047,.0951;1.1952,3.3217,-.1251;-.9999,-.0459,.9086;-1.2126,1.9773,-.7671;-2.3407,.0116,1.075;-.4432,-.7721,1.5156;-2.5506,1.9421,-.5605;-.8362,2.7375,-1.468;-3.2024,.9672,.3436;-2.8822,-.6394,1.7696;-3.2458,2.636,-1.045;-.2955,.8952,-.1202;-4.4182,.9625,.491;-.152,-.4601,-1.8605;-.0727,.28,-2.6603;.9464,-1.2559,-1.5825;1.9475,-.9449,-1.8904;.9174,-2.2345,-.5053;-.1915,-2.9634,-.4464;1.8029,-2.3232,.342;-.3587,-3.7979,.6871;-.3798,-3.2006,1.6106;-1.3184,-4.3077,.5504;.457,-4.5308,.7593;-1.1586,-.8305,-1.6568; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 90 C1[X(C12H14BN2O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.2187,1.2674,.1578;3.3981,1.1921,.679;3.0929,2.4898,.4125;4.3375,.7291,.9636;3.7054,3.3852,.4265;2.2383,.468,.5217;2.1686,-.5651,.5895;1.7516,2.5047,.0951;1.1952,3.3217,-.1251;-.9999,-.0459,.9086;-1.2126,1.9773,-.7671;-2.3407,.0116,1.075;-.4432,-.7721,1.5156;-2.5506,1.9421,-.5605;-.8362,2.7375,-1.468;-3.2024,.9672,.3436;-2.8822,-.6394,1.7696;-3.2458,2.636,-1.045;-.2955,.8952,-.1202;-4.4182,.9625,.491;-.152,-.4601,-1.8605;-.0727,.28,-2.6603;.9464,-1.2559,-1.5825;1.9475,-.9449,-1.8904;.9174,-2.2345,-.5053;-.1915,-2.9634,-.4464;1.8029,-2.3232,.342;-.3587,-3.7979,.6871;-.3798,-3.2006,1.6106;-1.3184,-4.3077,.5504;.457,-4.5308,.7593;-1.1586,-.8305,-1.6568; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_COOMe_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 R32 R33 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 25 26 28 28 28 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 22 23 32 24 25 26 27 28 29 30 31 1.3458 1.3486 1.5839 1.3595 1.0853 1.3763 1.0851 1.3784 1.0376 1.8127 1.0127 1.3522 1.0981 1.5622 1.3544 1.1004 1.559 1.48 1.0953 1.4808 1.0952 1.2248 1.0926 1.3847 1.0917 1.0925 1.4556 1.3283 1.2288 1.4174 1.1 1.0952 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 23 23 26 25 7 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 27 28 28 28 28 28 28 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 32 32 24 25 25 26 27 27 28 25 29 30 31 30 31 31 104.9615 129.2101 125.819 130.7634 106.8942 122.3423 131.1854 105.8982 122.9157 110.9066 123.9311 124.9545 111.3383 122.222 126.3969 117.5711 120.1639 122.2647 116.9395 119.9868 122.8633 122.9531 122.8866 114.1583 123.0308 122.8977 114.0709 118.0689 121.0703 120.8565 117.1963 118.167 115.2255 118.6018 115.6767 119.9313 120.4392 121.2738 114.7273 114.7333 122.9862 122.0996 117.1954 99.7583 110.7297 106.1194 110.9533 109.9176 108.7337 110.3743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 6 6 7 7 27 27 10 10 -1 -2 173.3273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.6663 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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 32 32 21 21 24 24 23 27 23 26 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.24169 0.00188 0.00495 0.00611 0.00681 0.00885 0.01027 0.01181 0.01268 0.01349 0.01592 0.01784 0.01826 0.01881 0.02135 0.02220 0.02233 0.02431 0.02462 0.02867 0.03387 0.04008 0.04536 0.04667 0.05050 0.05436 0.05554 0.08163 0.08415 0.09202 0.09590 0.09818 0.10267 0.10473 0.10570 0.10608 0.11002 0.11114 0.11570 0.11987 0.12481 0.13305 0.14204 0.14952 0.15380 0.17258 0.18754 0.18916 0.19127 0.19679 0.22081 0.22571 0.22877 0.23925 0.24408 0.25270 0.25891 0.26869 0.28798 0.32438 0.32977 0.34364 0.34503 0.34724 0.35047 0.35288 0.35724 0.35742 0.35908 0.36435 0.36566 0.36942 0.37820 0.38480 0.38597 0.39300 0.40624 0.41945 0.45696 0.46561 0.48362 0.50507 0.50919 0.58080 0.58532 0.65558 0.75744 0.82781 0.87429 1.40607 R24 A44 D54 D25 D53 1 0.37336 -0.31085 -0.29661 -0.27260 -0.24097 D51 D61 D52 A52 R17 Angle between quadratic step and forces= 76.72 degrees. 1 2 0.00003362 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.54312 2.54850 2.99310 2.56901 2.05089 2.60082 2.05045 2.60484 1.96087 3.42546 1.91377 2.55534 2.07505 2.95210 2.55940 2.07937 2.94610 2.79685 2.06975 2.79828 2.06971 2.31448 2.06471 2.61665 2.06303 2.06461 2.75060 2.51013 2.32211 2.67857 2.07868 2.06968 2.07688 1.83192 2.25514 2.19596 2.28225 1.86566 2.13528 2.28962 1.84827 2.14528 1.93568 2.16300 2.18087 1.94322 2.13318 2.20604 2.05200 2.09726 2.13392 2.04098 2.09416 2.14437 2.14594 2.14478 1.99244 2.14729 2.14497 1.99091 2.06069 2.11308 2.10934 2.04546 2.06240 2.01106 2.06999 2.01894 2.09320 2.10206 2.11663 2.00237 2.00247 2.14651 2.13104 2.04545 1.74111 1.93260 1.85213 1.93650 1.91842 1.89776 1.92640 3.02513 2.92633 -0.00523 -3.05926 -3.12801 0.10114 0.00208 -3.10046 3.12570 0.02316 0.79380 -2.95951 -2.32538 0.20449 -0.01184 3.13501 3.13150 -0.00484 0.00646 3.05941 -3.13357 -0.08062 0.00179 3.10233 -3.13510 -0.03455 0.41617 -2.47940 3.11511 -0.01695 -0.02983 3.12129 2.67443 0.12678 -0.47067 -3.01832 3.13107 -0.01510 0.07885 -3.06732 -2.69259 -0.15098 0.54387 3.08548 -0.05176 3.10285 3.08106 -0.04751 0.02565 -3.12893 -3.11174 0.01687 0.36073 3.11142 3.01460 -0.51790 0.77396 -2.28386 -2.73769 0.48767 -2.99100 0.06765 0.67126 -2.38050 1.06032 3.14152 -1.04874 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00002 2.54312 2.54850 2.99310 2.56901 2.05089 2.60082 2.05045 2.60484 1.96087 3.42541 1.91377 2.55534 2.07505 2.95211 2.55940 2.07937 2.94610 2.79685 2.06975 2.79828 2.06971 2.31448 2.06471 2.61665 2.06303 2.06461 2.75060 2.51013 2.32211 2.67857 2.07868 2.06968 2.07688 1.83193 2.25514 2.19596 2.28225 1.86566 2.13528 2.28962 1.84827 2.14528 1.93568 2.16300 2.18087 1.94322 2.13318 2.20604 2.05200 2.09726 2.13392 2.04098 2.09416 2.14437 2.14594 2.14478 1.99244 2.14729 2.14497 1.99091 2.06069 2.11308 2.10934 2.04546 2.06240 2.01106 2.06999 2.01894 2.09320 2.10206 2.11663 2.00237 2.00247 2.14652 2.13104 2.04544 1.74112 1.93260 1.85213 1.93650 1.91843 1.89776 1.92640 3.02513 2.92636 -0.00523 -3.05924 -3.12802 0.10116 0.00208 -3.10045 3.12570 0.02317 0.79381 -2.95951 -2.32538 0.20449 -0.01184 3.13501 3.13150 -0.00484 0.00646 3.05939 -3.13357 -0.08064 0.00179 3.10233 -3.13510 -0.03455 0.41619 -2.47938 3.11510 -0.01696 -0.02983 3.12129 2.67444 0.12680 -0.47065 -3.01830 3.13107 -0.01510 0.07885 -3.06732 -2.69260 -0.15100 0.54386 3.08546 -0.05177 3.10284 3.08105 -0.04753 0.02566 -3.12892 -3.11173 0.01688 0.36073 3.11142 3.01460 -0.51790 0.77400 -2.28382 -2.73765 0.48771 -2.99101 0.06764 0.67122 -2.38054 1.06034 3.14154 -1.04872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000185 0.000034 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.498527e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 14 14 16 21 21 21 23 23 25 25 26 28 28 28 6 8 19 3 4 6 5 8 7 27 9 12 13 19 14 15 19 16 17 16 18 20 22 23 32 24 25 26 27 28 29 30 31 1.3458 1.3486 1.5839 1.3595 1.0853 1.3763 1.0851 1.3784 1.0376 1.8127 1.0127 1.3522 1.0981 1.5622 1.3544 1.1004 1.559 1.48 1.0953 1.4808 1.0952 1.2248 1.0926 1.3847 1.0917 1.0925 1.4556 1.3283 1.2288 1.4174 1.1 1.0952 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 14 14 15 10 10 16 11 11 16 12 12 14 1 1 10 22 22 23 21 21 24 23 23 26 25 7 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 19 19 19 21 21 21 23 23 23 25 25 25 26 27 28 28 28 28 28 28 8 19 19 4 6 6 5 8 8 2 7 7 3 9 9 13 19 19 15 19 19 16 17 17 16 18 18 14 20 20 10 11 11 23 32 32 24 25 25 26 27 27 28 25 29 30 31 30 31 31 104.9615 129.2101 125.819 130.7634 106.8942 122.3423 131.1854 105.8982 122.9157 110.9066 123.9311 124.9545 111.3383 122.222 126.3969 117.5711 120.1639 122.2647 116.9395 119.9868 122.8633 122.9531 122.8866 114.1583 123.0308 122.8977 114.0709 118.0689 121.0703 120.8565 117.1963 118.167 115.2255 118.6018 115.6767 119.9313 120.4392 121.2738 114.7273 114.7333 122.9862 122.0996 117.1954 99.7583 110.7297 106.1194 110.9533 109.9176 108.7337 110.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 6 7 27 10 -1 173.3273 -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 8 8 19 19 6 6 19 19 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 13 13 19 19 12 12 13 13 15 15 19 19 14 14 15 15 10 10 17 17 11 11 18 18 22 22 32 32 21 21 24 24 23 27 23 26 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 21 21 21 21 23 23 23 23 25 25 25 25 26 26 6 6 6 6 8 8 8 8 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 27 27 12 12 12 12 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 23 23 23 23 25 25 25 25 26 26 27 27 28 28 2 7 2 7 3 9 3 9 10 11 10 11 5 8 5 8 1 7 1 7 1 9 1 9 25 25 16 17 16 17 1 11 1 11 16 18 16 18 1 10 1 10 14 20 14 20 12 20 12 20 24 25 24 25 26 27 26 27 28 28 7 7 29 30 -0.2996 -175.2828 -179.2217 5.7951 0.1194 -177.6431 179.0894 1.3269 45.4813 -169.5676 -133.2344 11.7167 -0.6781 179.6228 179.4218 -0.2774 0.3703 175.2914 -179.5402 -4.619 0.1023 177.7505 -179.6279 -1.9797 23.8448 -142.0593 178.4827 -0.9714 -1.7093 178.8366 153.2336 7.2642 -26.9676 -172.9371 179.3971 -0.8649 4.5177 -175.7444 -154.2741 -8.6508 31.1614 176.7847 -2.9657 177.7801 176.5319 -2.7224 1.4695 -179.2746 -178.2895 0.9664 20.6682 178.271 172.724 -29.6732 44.3447 -130.8555 -156.8581 27.9417 -171.3717 3.8758 38.4605 -136.3925 60.7517 179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 322 A 322 548 340 65 64 1286.5023906491 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260294057 0.000000 2.242127 0.000000 2.252028 1.359460 0.000000 3.265903 1.085282 2.225456 0.000000 3.277421 2.228935 1.085052 2.782609 0.000000 1.345763 1.376294 2.197675 2.161058 3.266797 0.000000 2.108732 2.146463 3.196515 2.553247 4.241885 1.037649 0.000000 1.348606 2.185135 1.378422 3.254825 2.168613 2.137036 3.137158 0.000000 2.073838 3.167745 2.140635 4.216737 2.570925 3.106465 4.070068 1.012724 0.000000 2.685298 4.574722 4.840139 5.393701 5.843458 3.301510 3.226618 3.839050 4.150699 0.000000 2.696366 4.895499 4.493427 5.946142 5.252991 3.980886 4.442577 3.131711 2.831425 2.635684 0.000000 3.884207 5.872269 6.008598 6.717517 6.953929 4.634780 4.571849 4.891007 4.989914 1.352228 2.920596 0.000000 2.960582 4.394701 4.935613 5.041167 5.973335 3.117062 2.778864 4.191923 4.704855 1.098071 3.655431 2.099714 0.000000 3.896001 6.122586 5.752887 7.158248 6.495792 5.126192 5.466228 4.388078 4.015488 2.918089 1.354376 2.538834 4.014793 0.000000 3.004506 4.992720 4.362983 6.059181 4.963455 4.308373 4.916213 3.032201 2.504322 3.663694 1.100354 4.020027 4.623188 2.096538 0.000000 4.435127 6.612806 6.477131 7.569067 7.319296 5.466413 5.590670 5.193020 5.010232 2.489231 2.492684 1.480030 3.465794 1.480788 3.466245 0.000000 4.801165 6.632210 6.880056 7.392361 7.835755 5.385472 5.187398 5.844782 5.992149 2.153250 4.008726 1.095266 2.455813 3.493351 5.106052 2.171852 0.000000 4.821999 7.014182 6.505760 8.073269 7.144727 6.101672 6.498823 5.127493 4.586858 4.006686 2.155287 3.493016 5.101662 1.095246 2.448576 2.171469 4.333889 0.000000 1.583878 3.790733 3.782565 4.761002 4.744184 2.648528 2.950914 2.612954 2.847903 1.562186 1.559008 2.528208 2.340437 2.524971 2.345853 2.944515 3.552105 3.548260 0.000000 5.654976 7.821961 7.665212 8.771593 8.477508 6.674941 6.762375 6.371951 6.120150 3.588332 3.590116 2.358300 4.456435 2.356517 4.451871 1.224770 2.561313 2.556250 4.168328 0.000000 2.989380 4.667064 4.939349 5.435540 5.907357 3.499911 3.376148 4.029570 4.373623 2.925468 2.874230 3.691839 3.402968 3.635097 3.293380 4.024881 4.545718 4.452254 2.210333 5.074810 0.000000 3.253363 4.901934 4.934170 5.725743 5.783213 3.937128 4.037153 3.983611 4.157764 3.701793 2.786474 4.378149 4.322346 3.648568 2.836100 4.392100 5.325669 4.269517 2.622960 5.411102 1.092595 0.000000 3.077330 4.137312 4.755764 4.682092 5.760968 3.011338 2.586150 4.195772 4.810500 3.384989 3.972440 4.412940 3.429791 4.847858 4.374729 5.085738 5.125937 5.745568 2.882322 6.164463 1.384669 2.135314 0.000000 3.101735 3.643173 4.290957 4.081654 5.216218 2.810529 2.518537 3.984977 4.678298 4.162957 4.448284 5.300657 4.164913 5.507877 4.635419 5.930256 6.067556 6.364611 3.398586 7.059156 2.154951 2.484800 1.092543 0.000000 3.576810 4.392894 5.281415 4.757895 6.342134 3.178472 2.356017 4.849292 5.576107 3.234966 4.726990 4.261122 2.841451 5.429001 5.359290 5.286149 4.707054 6.430028 3.378441 6.299365 2.475583 3.456426 1.455553 2.154691 0.000000 4.500330 5.605279 6.423489 6.011170 7.500191 4.314523 3.520610 5.828204 6.444254 3.316775 5.055273 3.972914 2.952029 5.444466 5.827409 5.013809 4.189420 6.406267 3.873657 5.844335 2.875337 3.928733 2.345397 3.276388 1.328302 0.000000 3.642458 3.874933 4.983298 4.015839 6.017706 2.830618 1.812673 4.834420 5.696695 3.655511 5.368194 4.812236 2.971205 6.161206 5.987594 5.989903 5.179126 7.211595 3.869707 7.037069 3.484789 4.394137 2.361390 2.627636 1.228809 2.238094 0.000000 5.331546 6.246063 7.177966 6.528750 8.257269 4.996940 4.104601 6.672772 7.332326 3.812788 6.016367 4.311719 3.138308 6.269645 6.898055 5.559655 4.185187 7.261578 4.762379 6.259336 4.203996 5.283551 3.649075 4.483488 2.344030 1.417437 2.639395 0.000000 4.962785 5.868267 6.773158 6.173717 7.839980 4.636714 3.805692 6.276167 6.930698 3.290825 5.758320 3.801375 2.431230 5.989488 6.704279 5.190615 3.584301 7.023730 4.447294 5.907122 4.428403 5.518128 3.966919 4.770944 2.663308 2.079152 2.672723 1.099992 0.000000 6.137775 7.246299 8.104518 7.584782 9.188857 5.954633 5.115414 7.485984 8.061148 4.288609 6.422481 4.469521 3.768010 6.466254 7.344422 5.604986 4.169903 7.380735 5.344659 6.114516 4.687936 5.736485 4.357952 5.285067 3.226670 2.017590 3.704600 1.095226 1.797314 0.000000 5.878884 6.434887 7.507087 6.539620 8.563111 5.312004 4.322645 7.184363 7.936589 4.717979 6.890094 5.344216 3.938332 7.258567 7.711119 6.617528 5.226321 8.266210 5.548067 7.349613 4.879028 5.926064 4.055629 4.701201 2.661642 2.081148 2.618998 1.099035 1.787290 1.801536 0.000000 3.653146 5.505447 5.777636 6.285364 6.765476 4.239179 4.023231 4.760410 5.012739 2.687450 2.945929 3.093472 3.252669 3.290493 3.587461 3.377952 3.840316 4.092411 2.466548 4.295749 1.091709 1.849122 2.148873 3.116920 2.758033 2.636189 3.872190 3.865107 4.110976 4.121684 4.705337 0.000000 C12H14BN2O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.1426,-1.3342,-.1557;3.3217,-1.3874,-.681;2.942,-2.6643,-.4101;4.2859,-.9807,-.9687;3.5013,-3.594,-.4226;2.2063,-.5966,-.5238;2.1967,.4386,-.5945;1.6027,-2.6002,-.0902;1.0001,-3.3829,.1334;-.9973,.1038,-.9064;-1.324,-1.8988,.7758;-2.3394,.1239,-1.0701;-.4004,.7946,-1.5166;-2.6582,-1.7863,.5715;-.9912,-2.6775,1.4783;-3.2539,-.7777,-.3343;-2.8436,.8034,-1.7657;-3.3916,-2.4372,1.0593;-.3468,-.8737,.124;-4.4677,-.7027,-.4795;-.1212,.4759,1.8599;-.0835,-.2653,2.6618;1.0211,1.2057,1.5776;2.003,.8378,1.8847;1.0469,2.1811,.4975;-.0178,2.9731,.4385;1.9344,2.2157,-.3517;-.1384,3.8127,-.6972;-.196,3.2151,-1.6189;-1.0665,4.3779,-.5603;.7185,4.4967,-.773;-1.1049,.9037,1.657; 0.4759239 0.3880812 0.2481973 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= 339 339 339 339 339 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -824.818542041953 -824.818542042 1 0.7999 8.166232679580e+02 -4.492897048769e+03 1.564978877526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624314 LenY= 1572508273 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. 0.7999 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9642 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.36D-14 1.01D-09 XBig12= 3.01D+02 8.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.36D-14 1.01D-09 XBig12= 4.01D+01 1.08D+00. 96 vectors produced by pass 2 Test12= 3.36D-14 1.01D-09 XBig12= 2.81D+00 3.89D-01. 96 vectors produced by pass 3 Test12= 3.36D-14 1.01D-09 XBig12= 7.52D-02 4.69D-02. 96 vectors produced by pass 4 Test12= 3.36D-14 1.01D-09 XBig12= 9.04D-04 4.32D-03. 96 vectors produced by pass 5 Test12= 3.36D-14 1.01D-09 XBig12= 1.02D-05 3.20D-04. 96 vectors produced by pass 6 Test12= 3.36D-14 1.01D-09 XBig12= 9.52D-08 2.79D-05. 79 vectors produced by pass 7 Test12= 3.36D-14 1.01D-09 XBig12= 8.10D-10 2.43D-06. 14 vectors produced by pass 8 Test12= 3.36D-14 1.01D-09 XBig12= 6.73D-12 1.80D-07. 3 vectors produced by pass 9 Test12= 3.36D-14 1.01D-09 XBig12= 5.63D-14 1.72D-08. 1 vectors produced by pass 10 Test12= 3.36D-14 1.01D-09 XBig12= 4.90D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.51D-15 Solved reduced A of dimension 769 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.29 Bohr**3. 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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) 0 2-A -824.818542 0.799919 0. 0.751397 2.682E-9 7.918E-7 0.2528556 0.2693731 -824.549169 -824.5482248 -824.6109819 -11.5970882,12.96075,-1.3636617,14.7265338,3.0936839,-4.2403475 C01 [X(C12H14B1N2O3)] 3.4536412 0.9512747 0.0156999 0.7288765 0.538264 0.3131594 0.1488981 0.4227889 0.0331111 0.0518572 0.0558074 0.1582746 0.0557817 0.0766489 -0.027328 -0.0591514 0.0538332 -0.0924604 0.0368173 -0.0229728 -0.0915018 -0.0026621 -0.2796814 0.0250172 0.0111651 0.0842239 -0.0010267 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0.000000755 -0.000000491 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.2187,1.2674,.1578;3.3981,1.1921,.679;3.0929,2.4898,.4125;4.3375,.7291,.9636;3.7054,3.3852,.4265;2.2383,.468,.5217;2.1686,-.5651,.5895;1.7516,2.5047,.0951;1.1952,3.3217,-.1251;-.9999,-.0459,.9086;-1.2126,1.9773,-.7671;-2.3407,.0116,1.075;-.4432,-.7721,1.5156;-2.5506,1.9421,-.5605;-.8362,2.7375,-1.468;-3.2024,.9672,.3436;-2.8822,-.6394,1.7696;-3.2458,2.636,-1.045;-.2955,.8952,-.1202;-4.4182,.9625,.491;-.152,-.4601,-1.8605;-.0727,.28,-2.6603;.9464,-1.2559,-1.5825;1.9475,-.9449,-1.8904;.9174,-2.2345,-.5053;-.1915,-2.9634,-.4464;1.8029,-2.3232,.342;-.3587,-3.7979,.6871;-.3798,-3.2006,1.6106;-1.3184,-4.3077,.5504;.457,-4.5308,.7593;-1.1586,-.8305,-1.6568; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C12H14BN2O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.2187,1.2674,.1578;3.3981,1.1921,.679;3.0929,2.4898,.4125;4.3375,.7291,.9636;3.7054,3.3852,.4265;2.2383,.468,.5217;2.1686,-.5651,.5895;1.7516,2.5047,.0951;1.1952,3.3217,-.1251;-.9999,-.0459,.9086;-1.2126,1.9773,-.7671;-2.3407,.0116,1.075;-.4432,-.7721,1.5156;-2.5506,1.9421,-.5605;-.8362,2.7375,-1.468;-3.2024,.9672,.3436;-2.8822,-.6394,1.7696;-3.2458,2.636,-1.045;-.2955,.8952,-.1202;-4.4182,.9625,.491;-.152,-.4601,-1.8605;-.0727,.28,-2.6603;.9464,-1.2559,-1.5825;1.9475,-.9449,-1.8904;.9174,-2.2345,-.5053;-.1915,-2.9634,-.4464;1.8029,-2.3232,.342;-.3587,-3.7979,.6871;-.3798,-3.2006,1.6106;-1.3184,-4.3077,.5504;.457,-4.5308,.7593;-1.1586,-.8305,-1.6568; chk=22_COOMe_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 29 30 31 32 12 12 12 1 1 14 1 14 1 12 12 12 1 12 1 12 1 1 11 16 12 1 12 1 12 16 16 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 1 2 1 0 0 0 1 0 1 0 1 1 3 0 0 1 0 1 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "22_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 858 A 754 A 754 1156 858 65 64 1286.5023906491 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0260294057 0.000000 2.242127 0.000000 2.252028 1.359460 0.000000 3.265903 1.085282 2.225456 0.000000 3.277421 2.228935 1.085052 2.782609 0.000000 1.345763 1.376294 2.197675 2.161058 3.266797 0.000000 2.108732 2.146463 3.196515 2.553247 4.241885 1.037649 0.000000 1.348606 2.185135 1.378422 3.254825 2.168613 2.137036 3.137158 0.000000 2.073838 3.167745 2.140635 4.216737 2.570925 3.106465 4.070068 1.012724 0.000000 2.685298 4.574722 4.840139 5.393701 5.843458 3.301510 3.226618 3.839050 4.150699 0.000000 2.696366 4.895499 4.493427 5.946142 5.252991 3.980886 4.442577 3.131711 2.831425 2.635684 0.000000 3.884207 5.872269 6.008598 6.717517 6.953929 4.634780 4.571849 4.891007 4.989914 1.352228 2.920596 0.000000 2.960582 4.394701 4.935613 5.041167 5.973335 3.117062 2.778864 4.191923 4.704855 1.098071 3.655431 2.099714 0.000000 3.896001 6.122586 5.752887 7.158248 6.495792 5.126192 5.466228 4.388078 4.015488 2.918089 1.354376 2.538834 4.014793 0.000000 3.004506 4.992720 4.362983 6.059181 4.963455 4.308373 4.916213 3.032201 2.504322 3.663694 1.100354 4.020027 4.623188 2.096538 0.000000 4.435127 6.612806 6.477131 7.569067 7.319296 5.466413 5.590670 5.193020 5.010232 2.489231 2.492684 1.480030 3.465794 1.480788 3.466245 0.000000 4.801165 6.632210 6.880056 7.392361 7.835755 5.385472 5.187398 5.844782 5.992149 2.153250 4.008726 1.095266 2.455813 3.493351 5.106052 2.171852 0.000000 4.821999 7.014182 6.505760 8.073269 7.144727 6.101672 6.498823 5.127493 4.586858 4.006686 2.155287 3.493016 5.101662 1.095246 2.448576 2.171469 4.333889 0.000000 1.583878 3.790733 3.782565 4.761002 4.744184 2.648528 2.950914 2.612954 2.847903 1.562186 1.559008 2.528208 2.340437 2.524971 2.345853 2.944515 3.552105 3.548260 0.000000 5.654976 7.821961 7.665212 8.771593 8.477508 6.674941 6.762375 6.371951 6.120150 3.588332 3.590116 2.358300 4.456435 2.356517 4.451871 1.224770 2.561313 2.556250 4.168328 0.000000 2.989380 4.667064 4.939349 5.435540 5.907357 3.499911 3.376148 4.029570 4.373623 2.925468 2.874230 3.691839 3.402968 3.635097 3.293380 4.024881 4.545718 4.452254 2.210333 5.074810 0.000000 3.253363 4.901934 4.934170 5.725743 5.783213 3.937128 4.037153 3.983611 4.157764 3.701793 2.786474 4.378149 4.322346 3.648568 2.836100 4.392100 5.325669 4.269517 2.622960 5.411102 1.092595 0.000000 3.077330 4.137312 4.755764 4.682092 5.760968 3.011338 2.586150 4.195772 4.810500 3.384989 3.972440 4.412940 3.429791 4.847858 4.374729 5.085738 5.125937 5.745568 2.882322 6.164463 1.384669 2.135314 0.000000 3.101735 3.643173 4.290957 4.081654 5.216218 2.810529 2.518537 3.984977 4.678298 4.162957 4.448284 5.300657 4.164913 5.507877 4.635419 5.930256 6.067556 6.364611 3.398586 7.059156 2.154951 2.484800 1.092543 0.000000 3.576810 4.392894 5.281415 4.757895 6.342134 3.178472 2.356017 4.849292 5.576107 3.234966 4.726990 4.261122 2.841451 5.429001 5.359290 5.286149 4.707054 6.430028 3.378441 6.299365 2.475583 3.456426 1.455553 2.154691 0.000000 4.500330 5.605279 6.423489 6.011170 7.500191 4.314523 3.520610 5.828204 6.444254 3.316775 5.055273 3.972914 2.952029 5.444466 5.827409 5.013809 4.189420 6.406267 3.873657 5.844335 2.875337 3.928733 2.345397 3.276388 1.328302 0.000000 3.642458 3.874933 4.983298 4.015839 6.017706 2.830618 1.812673 4.834420 5.696695 3.655511 5.368194 4.812236 2.971205 6.161206 5.987594 5.989903 5.179126 7.211595 3.869707 7.037069 3.484789 4.394137 2.361390 2.627636 1.228809 2.238094 0.000000 5.331546 6.246063 7.177966 6.528750 8.257269 4.996940 4.104601 6.672772 7.332326 3.812788 6.016367 4.311719 3.138308 6.269645 6.898055 5.559655 4.185187 7.261578 4.762379 6.259336 4.203996 5.283551 3.649075 4.483488 2.344030 1.417437 2.639395 0.000000 4.962785 5.868267 6.773158 6.173717 7.839980 4.636714 3.805692 6.276167 6.930698 3.290825 5.758320 3.801375 2.431230 5.989488 6.704279 5.190615 3.584301 7.023730 4.447294 5.907122 4.428403 5.518128 3.966919 4.770944 2.663308 2.079152 2.672723 1.099992 0.000000 6.137775 7.246299 8.104518 7.584782 9.188857 5.954633 5.115414 7.485984 8.061148 4.288609 6.422481 4.469521 3.768010 6.466254 7.344422 5.604986 4.169903 7.380735 5.344659 6.114516 4.687936 5.736485 4.357952 5.285067 3.226670 2.017590 3.704600 1.095226 1.797314 0.000000 5.878884 6.434887 7.507087 6.539620 8.563111 5.312004 4.322645 7.184363 7.936589 4.717979 6.890094 5.344216 3.938332 7.258567 7.711119 6.617528 5.226321 8.266210 5.548067 7.349613 4.879028 5.926064 4.055629 4.701201 2.661642 2.081148 2.618998 1.099035 1.787290 1.801536 0.000000 3.653146 5.505447 5.777636 6.285364 6.765476 4.239179 4.023231 4.760410 5.012739 2.687450 2.945929 3.093472 3.252669 3.290493 3.587461 3.377952 3.840316 4.092411 2.466548 4.295749 1.091709 1.849122 2.148873 3.116920 2.758033 2.636189 3.872190 3.865107 4.110976 4.121684 4.705337 0.000000 C12H14BN2O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.95099999999996 AuxInfo=1/0/N:12,14,10,11,2,3,16,1,19,6,8,20;21,28,23,25,27,26/E:(1,2)(3,4)(5,6)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1;1.3,3.3,4.3,5.1/rA:32nC3C3C3HHNHNHC3C3C3HC3HC3HHBO1C3HC3HC3OO1CHHHH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10;s10;s11;s11;s12s14;s12;s14;s1s10s11;s16;;s21;s21;s23;s23;s25;s25;s26;s28;s28;s28;s21;/rC:1.1426,-1.3342,-.1557;3.3217,-1.3874,-.681;2.942,-2.6643,-.4101;4.2859,-.9807,-.9687;3.5013,-3.594,-.4226;2.2063,-.5966,-.5238;2.1967,.4386,-.5945;1.6027,-2.6002,-.0902;1.0001,-3.3829,.1334;-.9973,.1038,-.9064;-1.324,-1.8988,.7758;-2.3394,.1239,-1.0701;-.4004,.7946,-1.5166;-2.6582,-1.7863,.5715;-.9912,-2.6775,1.4783;-3.2539,-.7777,-.3343;-2.8436,.8034,-1.7657;-3.3916,-2.4372,1.0593;-.3468,-.8737,.124;-4.4677,-.7027,-.4795;-.1212,.4759,1.8599;-.0835,-.2653,2.6618;1.0211,1.2057,1.5776;2.003,.8378,1.8847;1.0469,2.1811,.4975;-.0178,2.9731,.4385;1.9344,2.2157,-.3517;-.1384,3.8127,-.6972;-.196,3.2151,-1.6189;-1.0665,4.3779,-.5603;.7185,4.4967,-.773;-1.1049,.9037,1.657; 0.4759239 0.3880812 0.2481973 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= 852 852 852 852 852 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -825.302541320380 -825.511089650199 -0.208548329820 -825.726945284711 -0.215855634511 -825.727230102314 -0.000284817603 -825.727278335651 -0.000048233338 -825.727294609217 -0.000016273566 -825.727295937583 -0.000001328366 -825.727296598682 -0.000000661099 -825.727296942810 -0.000000344128 -825.727297134711 -0.000000191901 -825.727297203576 -0.000000068865 -825.727297227690 -0.000000024114 -825.727297234253 -0.000000006563 -825.727297236717 -0.000000002464 -825.727297237687 -0.000000000970 -825.727297237982 -0.000000000295 -825.727297238015 -0.000000000034 -825.727297238057 -0.000000000041 -825.727297238 18 0.7972 8.215678782370e+02 -4.499384749204e+03 1.565613212485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571373298 LenY= 1570636276 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. 0.7972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N H N H C C C H C H C H H B O C H C H C O O C H H H H 13 13 13 1 1 14 1 14 1 13 13 13 1 13 1 13 1 1 11 17 13 1 13 1 13 17 17 13 1 1 1 1 -0.01962 -0.00040 -0.00130 -0.00025 -0.00002 0.00133 -0.00021 0.00986 -0.00059 -0.01829 -0.01347 0.00649 0.00103 0.00885 0.00104 -0.01474 -0.00192 -0.00208 0.02962 0.01799 -0.03950 0.00480 0.02563 -0.00511 -0.01697 0.00454 0.00972 0.00017 0.00053 0.00002 0.00056 0.00603 -22.05728 -0.44575 -1.45992 -1.10557 -0.07217 0.42942 -0.94407 3.18674 -2.62772 -20.55779 -15.14484 7.30122 4.58421 9.94528 4.66040 -16.57403 -8.58443 -9.29585 42.48741 -10.90738 -44.40640 21.45488 28.81349 -22.85426 -19.08272 -2.75371 -5.89179 0.19131 2.37099 0.07699 2.50682 26.97163 -7.87059 -0.15906 -0.52094 -0.39450 -0.02575 0.15323 -0.33687 1.13711 -0.93764 -7.33553 -5.40405 2.60526 1.63576 3.54872 1.66295 -5.91403 -3.06314 -3.31699 15.16056 -3.89202 -15.84531 7.65564 10.28137 -8.15497 -6.80919 -0.98259 -2.10234 0.06826 0.84603 0.02747 0.89449 9.62415 -7.35752 -0.14869 -0.48698 -0.36878 -0.02407 0.14324 -0.31491 1.06298 -0.87651 -6.85734 -5.05177 2.43543 1.52913 3.31739 1.55454 -5.52850 -2.86346 -3.10076 14.17227 -3.63831 -14.81238 7.15658 9.61115 -7.62336 -6.36531 -0.91854 -1.96529 0.06381 0.79088 0.02568 0.83618 8.99677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.002397 -0.006158 0.003348 0.001842 0.000356 -0.024766 -0.004155 -0.027794 -0.002002 0.043015 0.051879 -0.066753 0.000646 -0.078974 0.003525 0.025944 -0.005792 -0.002738 -0.080213 -0.314404 0.055670 0.002832 -0.249876 0.014736 -0.013447 -0.008642 -0.059643 -0.000699 -0.000583 -0.000287 -0.001202 -0.000349 -0.001639 -0.008230 0.000132 -0.001150 0.000794 -0.027727 0.002145 -0.044295 0.003776 -0.011372 -0.033770 0.026380 -0.001571 0.020817 -0.001125 -0.006956 0.002243 0.003571 0.016607 0.100008 -0.018036 -0.000265 0.066540 -0.010427 0.032610 0.001118 0.194078 0.000438 -0.000074 0.001028 0.001870 -0.001810 0.004036 0.014388 -0.003480 -0.000691 -0.001149 0.052493 0.002010 0.072088 -0.001774 -0.031642 -0.018109 0.040372 0.000925 0.058157 -0.002400 -0.018987 0.003549 -0.000833 0.063606 0.214395 -0.037634 -0.002567 0.183336 -0.004309 -0.019163 0.007524 -0.134435 0.000261 0.000658 -0.000741 -0.000668 0.002159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.003900 -0.000277 -0.000393 0.000257 -0.001162 -0.000588 -0.001119 0.000052 0.001931 0.002928 -0.006703 -0.016282 -0.002490 -0.018435 0.004134 -0.002264 -0.004105 0.007828 0.031256 -0.029015 0.004833 0.001742 -0.035303 -0.019908 0.024734 0.034854 0.163081 -0.001097 -0.000610 -0.001059 -0.000231 0.005998 0.010925 0.004135 0.002141 -0.001169 -0.000130 0.007576 -0.005243 0.045061 -0.001215 0.002312 -0.015115 -0.015982 0.005151 -0.025507 -0.002669 0.001586 0.003865 -0.006370 0.039512 -0.032885 -0.010663 -0.001823 -0.034866 0.020272 0.006467 0.045369 0.021251 0.001858 0.001114 0.000797 -0.000036 -0.000911 0.007229 0.004153 0.001015 0.000383 0.000381 0.009972 0.001719 0.007893 -0.002295 -0.054021 -0.070130 0.096857 -0.001516 0.117216 -0.001523 -0.019674 -0.004464 -0.002508 0.132943 0.470118 -0.074613 0.002449 0.370993 0.008509 0.008970 0.041222 0.063478 -0.001926 -0.001696 -0.001004 -0.001912 0.001918 0.7449 0.188 -0.6401 -0.4076 0.8878 -0.2135 0.5282 0.42 0.738 -0.0108 -0.0052 0.016 -1.449 -0.694 2.143 -0.517 -0.247 0.765 -0.483 -0.231 0.715 1 C 13 0.3645 0.9044 -0.2217 0.9136 -0.3934 -0.1026 0.18 0.1651 0.9697 -0.0094 -0.0065 0.0159 -1.256 -0.873 2.129 -0.448 -0.311 0.76 -0.419 -0.291 0.71 2 C 13 -0.2714 -0.2347 0.9334 -0.0394 0.9717 0.2329 0.9617 -0.0264 0.2729 -0.0044 4.0E-4 0.004 -0.585 0.053 0.532 -0.209 0.019 0.19 -0.195 0.018 0.178 3 C 13 -0.2736 0.7087 -0.6503 0.2363 0.7049 0.6688 0.9324 0.0294 -0.3603 -0.0016 -7.0E-4 0.0023 -0.854 -0.374 1.228 -0.305 -0.133 0.438 -0.285 -0.125 0.41 4 H 1 -0.0933 -0.2359 0.9673 0.7732 0.5949 0.2196 -0.6273 0.7684 0.1269 -0.0012 -6.0E-4 0.0018 -0.656 -0.307 0.963 -0.234 -0.109 0.344 -0.219 -0.102 0.321 5 H 1 0.3464 0.9269 -0.1447 0.9334 -0.3559 -0.0455 0.0937 0.1193 0.9884 -0.0295 -0.0249 0.0544 -1.138 -0.961 2.099 -0.406 -0.343 0.749 -0.38 -0.32 0.7 6 N 14 0.869 0.0131 0.4946 0.2185 0.8868 -0.4073 -0.444 0.462 0.7677 -0.0072 0.0011 0.0061 -3.818 0.576 3.242 -1.362 0.206 1.157 -1.274 0.192 1.081 7 H 1 0.6711 0.6792 -0.2972 -0.6496 0.7319 0.2057 0.3573 0.055 0.9324 -0.0477 -0.0421 0.0898 -1.84 -1.625 3.464 -0.656 -0.58 1.236 -0.614 -0.542 1.156 8 N 14 0.7081 0.0364 0.7052 0.6423 -0.4483 -0.6217 0.2935 0.8932 -0.3408 -0.0031 -0.0022 0.0053 -1.661 -1.16 2.821 -0.593 -0.414 1.006 -0.554 -0.387 0.941 9 H 1 -0.0305 0.6385 0.769 -0.0796 0.7654 -0.6386 0.9964 0.0807 -0.0274 -0.0766 0.0334 0.0432 -10.277 4.481 5.795 -3.667 1.599 2.068 -3.428 1.495 1.933 10 C 13 0.1003 0.7384 0.6669 -0.4747 0.6246 -0.6201 0.8744 0.2544 -0.4131 -0.098 0.041 0.0571 -13.154 5.496 7.658 -4.694 1.961 2.733 -4.388 1.833 2.555 11 C 13 0.9783 0.2036 -0.0372 -0.1732 0.7071 -0.6856 -0.1133 0.6772 0.727 -0.0695 -0.0636 0.1331 -9.331 -8.528 17.859 -3.329 -3.043 6.372 -3.112 -2.845 5.957 12 C 13 0.737 0.3036 -0.6039 -0.0097 0.8981 0.4396 0.6758 -0.3182 0.6649 -0.0046 -0.0023 0.0069 -2.454 -1.22 3.674 -0.876 -0.435 1.311 -0.819 -0.407 1.226 13 H 1 0.8892 -0.2622 0.375 0.439 0.7199 -0.5376 -0.129 0.6427 0.7552 -0.0843 -0.078 0.1623 -11.311 -10.462 21.774 -4.036 -3.733 7.769 -3.773 -3.49 7.263 14 C 13 -0.5511 0.8076 -0.2099 0.1516 0.3442 0.9266 0.8206 0.4788 -0.3121 -0.0036 -0.0034 0.007 -1.894 -1.815 3.71 -0.676 -0.648 1.324 -0.632 -0.606 1.237 15 H 1 0.0012 0.5949 0.8038 0.1458 0.7951 -0.5887 0.9893 -0.1179 0.0858 -0.0335 0.0072 0.0264 -4.501 0.965 3.536 -1.606 0.344 1.262 -1.502 0.322 1.18 16 C 13 0.9355 0.2893 -0.203 -0.0746 0.7232 0.6866 0.3454 -0.6272 0.6981 -0.0079 -0.0016 0.0095 -4.215 -0.839 5.054 -1.504 -0.299 1.803 -1.406 -0.28 1.686 17 H 1 0.8056 -0.38 0.4546 -0.151 0.6102 0.7777 0.5729 0.6952 -0.4342 -0.01 -0.0016 0.0116 -5.349 -0.834 6.183 -1.909 -0.298 2.206 -1.784 -0.278 2.063 18 H 1 0.2464 0.7122 -0.6573 0.951 -0.3084 0.0224 0.1868 0.6306 0.7533 -0.0953 -0.0894 0.1847 -16.311 -15.31 31.621 -5.82 -5.463 11.283 -5.441 -5.107 10.548 19 B 11 0.8048 -0.4188 0.4207 0.5918 0.6212 -0.5136 -0.0462 0.6623 0.7478 -0.3165 -0.3163 0.6328 22.901 22.889 -45.79 8.172 8.167 -16.339 7.639 7.635 -15.274 20 O 17 0.0305 0.6575 0.7528 -0.5625 0.6339 -0.5308 0.8262 0.4073 -0.3892 -0.1032 0.0402 0.0631 -13.853 5.389 8.464 -4.943 1.923 3.02 -4.621 1.798 2.823 21 C 13 0.3054 -0.5308 0.7906 -0.1741 0.7851 0.5944 0.9362 0.3191 -0.1474 -0.0049 0.0012 0.0037 -2.623 0.642 1.981 -0.936 0.229 0.707 -0.875 0.214 0.661 22 H 1 0.8004 0.4879 -0.3483 0.5958 -0.5841 0.5512 -0.0655 0.6487 0.7582 -0.2562 -0.2475 0.5037 -34.383 -33.215 67.597 -12.269 -11.852 24.12 -11.469 -11.079 22.548 23 C 13 0.5096 0.6578 -0.5547 -0.0876 0.6809 0.7271 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5.79154 5.82952 5.87966 5.90647 5.91981 5.96060 5.99774 6.06755 6.07313 6.12518 6.18304 6.22278 6.25450 6.26359 6.32096 6.34096 6.40575 6.44522 6.52033 6.53759 6.57900 6.66555 6.69437 6.76505 6.79724 6.80917 6.87842 6.93237 6.94333 6.95009 6.95519 6.99669 7.03649 7.05911 7.23606 7.24076 7.25510 7.28375 7.47244 7.55229 15.70973 22.99176 23.01311 23.10457 23.16763 23.32552 23.40457 23.46275 23.52052 23.63583 23.65521 23.73519 23.82400 33.03294 33.05111 44.11744 44.12250 44.39252 2-A. 8.7393 -2.9649 0.1230 9.2294 -123.4781 -85.1067 -106.1798 -18.0382 -4.6178 -5.5537 -18.5566 19.8148 -1.2582 -18.0382 -4.6178 -5.5537 202.2376 -12.6951 -4.1281 21.0657 -8.3285 6.0543 1.5038 6.5391 -9.2101 13.3960 -3446.7925 -1985.3025 -600.3560 -211.6941 -138.1039 -155.9983 -61.1122 4.8830 -28.1024 -828.9909 -591.0907 -508.4569 3.8513 -1.8478 2.5698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-825.7272972 S2=0.797224 S2-1=0. S2A=0.75125 RMSD=4.984e-09 Dipole=3.5002872,0.9645266,-0.0518465 Quadrupole=-12.1293911,13.1023087,-0.9729176,14.9604208,3.2520146,-4.3070821 PG=C01 [X(C12H14B1N2O3)] 0 1.218667701 1.2674057864 0.1578105591 0 3.398085971 1.1920688324 0.6789581328 0 3.0928688619 2.4897514051 0.4125091601 0 4.337497298 0.729103331 0.9635748009 0 3.705447532 3.3852333587 0.4265491837 0 2.238281 0.4679850758 0.5216685605 0 2.1685934198 -0.5650991459 0.5894556869 0 1.7515808795 2.5046626226 0.0950637151 0 1.1952015563 3.321725708 -0.1250745951 0 -0.9999474979 -0.0459266268 0.9086288442 0 -1.2125765974 1.9773340899 -0.7670902521 0 -2.3406652098 0.0116370734 1.0750101578 0 -0.4431920791 -0.7720976604 1.5156376231 0 -2.5506357038 1.9421312062 -0.5604654841 0 -0.8362228124 2.7374615692 -1.4680492531 0 -3.20238107 0.9671519392 0.3436229765 0 -2.8822323649 -0.6394102429 1.769596985 0 -3.2458393545 2.6360284262 -1.0449872207 0 -0.2955254333 0.8951513759 -0.1202481902 0 -4.4182453505 0.9625052016 0.4909813956 0 -0.1520203283 -0.4600733995 -1.860462022 0 -0.0727140963 0.2800137631 -2.6603028794 0 0.9464445456 -1.2559405679 -1.5824697608 0 1.9474707929 -0.944894026 -1.8904415124 0 0.9173730933 -2.234460726 -0.5053028637 0 -0.1915156652 -2.9633505594 -0.4463876254 0 1.8028858281 -2.3231723278 0.3420271848 0 -0.3587348339 -3.7978744313 0.6870734795 0 -0.3798353648 -3.2006471923 1.6105762849 0 -1.3183988836 -4.3076674769 0.5504147748 0 0.4570206643 -4.5308194709 0.7592726845 0 -1.1585774979 -0.8304959109 -1.656848531