Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 45 46 243 (5D, 7F) def2SVP 75 75 C1[X(C7H15BN3O)] C1[X(C7H15BN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 152.9054 0 2 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.0024,.5984,.1968;-.5939,-1.5424,.1968;-1.0806,-.2694,.1966;.702,-1.5697,.197;1.0697,-.2668,.197;-.0006,2.1045,.1968;-.9647,2.4959,.7531;.9622,2.4997,.753;-1.2273,-2.4274,.1966;-2.4628,.1389,.1971;-2.6823,.7442,1.0885;-2.683,.7444,-.6939;-3.1014,-.7533,.1973;2.4591,.1079,.197;2.6971,.7046,-.696;2.6967,.7058,1.0893;3.0511,-.8137,.1977;.0138,2.6069,-1.0887;.3887,3.9184,-1.1077;-.9693,2.511,-1.5001;.702,2.0307,-1.6712;1.4168,4.1789,-1.2496;-.5922,4.945,-.9378;.0568,6.2167,-.8575;.5944,6.4007,-1.7642;-.6764,6.983,-.7157;.7381,6.2179,-.0324; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_OMe.log chk=1tay_OMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 14 14 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 19 19 23 24 24 24 3 5 6 3 4 9 10 5 14 7 8 18 11 12 13 15 16 17 19 20 21 22 23 24 25 26 27 1.3879 1.374 1.506 1.3629 1.2962 1.0883 1.4412 1.3538 1.439 1.18 1.18 1.3803 1.0996 1.0996 1.0972 1.1001 1.1001 1.0953 1.3641 1.07 1.07 1.07 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 1 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 6 6 6 19 19 20 18 18 22 19 23 23 23 25 25 26 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 23 24 24 24 24 24 24 5 6 6 4 9 9 2 10 10 5 4 14 14 7 8 18 8 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 23 24 25 26 27 26 27 27 102.2615 128.5953 129.1432 112.1298 123.4841 124.3861 107.7832 124.8326 127.3842 104.5522 113.2733 125.8755 120.8512 109.4712 109.4712 111.3478 109.4712 109.0766 107.9712 110.3501 110.3526 109.1376 108.2865 109.3477 109.3456 110.4956 110.4918 107.6244 108.4762 109.875 109.8758 111.4549 108.4167 108.5243 109.4712 109.4712 109.4712 120.0 120.0 120.0 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 6 6 3 3 6 6 3 3 3 5 5 5 4 4 9 9 3 9 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 1 1 7 7 7 8 8 8 6 6 20 20 21 21 18 22 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 23 23 23 3 3 3 3 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 10 10 10 10 10 10 5 5 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 24 24 24 2 10 2 10 4 14 4 14 7 8 18 7 8 18 1 10 1 10 5 5 11 12 13 11 12 13 1 14 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 24 24 25 26 27 0.0052 179.9622 -179.9994 -0.0423 -0.0026 179.9853 -179.998 -0.0101 30.0188 150.0188 -90.6704 -149.987 -29.987 89.3239 -0.0064 -179.9621 -179.9972 0.0472 0.0046 179.9952 -59.7926 59.8462 -179.9738 120.156 -120.2053 -0.0252 -0.0011 -179.9897 -60.0597 59.9984 179.9688 119.9274 -120.0145 -0.0442 -162.7149 76.7314 -42.0908 76.3645 -44.1891 -163.0114 -42.5148 -163.0685 78.1093 92.7945 -87.2055 -147.2727 32.7273 -27.2727 152.7273 174.0979 -5.9021 60.8411 -179.1589 -59.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 255 A 243 A 405 255 709.3604149948 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00099 0.00181 0.00326 0.00710 0.00782 0.00923 0.01296 0.01566 0.01766 0.02351 0.02979 0.04126 0.04400 0.05363 0.05910 0.06824 0.06887 0.07476 0.07811 0.07918 0.08025 0.08251 0.10239 0.10304 0.10386 0.12466 0.13542 0.14658 0.15647 0.15929 0.15986 0.16037 0.16102 0.16151 0.16183 0.17055 0.17327 0.17757 0.20128 0.21472 0.22571 0.23740 0.25223 0.25867 0.26115 0.26402 0.27895 0.28811 0.30002 0.31904 0.33685 0.33700 0.33950 0.34200 0.34218 0.35023 0.35177 0.37065 0.37168 0.37188 0.37262 0.37317 0.38577 0.39745 0.40938 0.42421 0.44721 0.47103 0.47975 0.50533 0.51927 0.53539 0.54635 0.65634 -6.79690597e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.56322 2.53078 3.03702 2.58096 2.44885 2.05568 2.73816 2.55691 2.73208 2.32465 2.32943 3.14039 2.07143 2.07334 2.07305 2.07568 2.07093 2.07187 2.79675 2.09143 2.08111 2.08449 2.59341 2.63911 2.08679 2.07631 2.09439 1.80379 2.23491 2.24298 1.94119 2.16192 2.17999 1.88327 2.18603 2.20984 1.81268 1.98357 2.20547 2.09191 1.88432 1.87680 1.88913 1.93309 1.94748 1.93048 1.92242 1.91126 1.89714 1.89837 1.91789 1.91680 1.91778 1.88588 1.89990 1.91411 1.91628 1.92961 2.00178 1.92412 1.87414 1.90264 1.89736 1.85809 2.10353 2.00536 1.99646 2.01629 1.94869 1.88354 1.94863 1.90152 1.88369 1.89680 -0.02160 -3.07183 3.06463 0.01440 0.02000 3.08905 -3.06588 0.00318 0.33857 2.42508 -1.77205 -2.87189 -0.78537 1.30068 0.01735 3.06598 -3.13745 -0.08882 -0.00480 -3.13302 -1.04626 1.04070 3.13479 2.20372 -1.99251 0.10158 -0.00993 -3.08418 -1.71980 0.36807 2.46433 1.34517 -2.85014 -0.75389 1.00564 -1.14963 3.11616 -1.06531 3.06261 1.04520 3.05758 0.90231 -1.11509 1.35680 -1.14485 -2.75968 1.02186 -0.74091 3.04063 -3.11208 0.62970 1.06660 -3.12731 -1.04389 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00008 0.00003 -0.00007 0.00003 0.00001 0.00004 0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00023 -0.00027 -0.00024 -0.00019 -0.00023 -0.00021 -0.00002 0.00008 0.00093 0.00091 0.00094 0.00082 0.00080 0.00083 -0.00013 -0.00014 -0.00014 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00012 0.00008 0.00006 0.00011 0.00009 0.00010 0.00008 -0.00015 -0.00018 0.00006 0.00005 0.00005 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00017 0.00012 0.00016 0.00019 0.00014 0.00018 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00026 -0.00025 -0.00026 -0.00029 -0.00028 -0.00029 0.00003 -0.00002 -0.00012 -0.00011 -0.00010 -0.00007 -0.00005 -0.00005 -0.00009 -0.00012 -0.00012 -0.00014 -0.00017 -0.00017 -0.00007 -0.00010 -0.00010 -0.00012 -0.00017 -0.00008 -0.00012 -0.00008 -0.00012 -0.00002 -0.00005 -0.00013 -0.00013 -0.00013 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00008 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00007 -0.00002 -0.00007 0.00020 0.00013 0.00019 0.00020 0.00014 0.00020 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00049 -0.00052 -0.00050 -0.00049 -0.00052 -0.00049 0.00001 0.00006 0.00081 0.00080 0.00083 0.00076 0.00075 0.00078 -0.00022 -0.00026 -0.00026 -0.00024 -0.00029 -0.00028 -0.00017 -0.00022 -0.00021 -0.00004 -0.00011 0.00004 -0.00003 0.00002 -0.00005 -0.00017 -0.00023 -0.00008 -0.00009 -0.00008 2.56323 2.53078 3.03703 2.58095 2.44885 2.05568 2.73816 2.55691 2.73208 2.32465 2.32944 3.14032 2.07145 2.07333 2.07305 2.07568 2.07094 2.07186 2.79678 2.09143 2.08111 2.08449 2.59340 2.63910 2.08680 2.07631 2.09439 1.80379 2.23492 2.24297 1.94120 2.16192 2.17998 1.88326 2.18605 2.20983 1.81267 1.98358 2.20545 2.09192 1.88434 1.87681 1.88915 1.93302 1.94746 1.93051 1.92241 1.91125 1.89715 1.89835 1.91789 1.91681 1.91779 1.88590 1.89986 1.91408 1.91627 1.92964 2.00177 1.92418 1.87411 1.90264 1.89735 1.85808 2.10355 2.00536 1.99648 2.01631 1.94870 1.88354 1.94863 1.90151 1.88369 1.89680 -0.02159 -3.07181 3.06465 0.01443 0.01998 3.08899 -3.06590 0.00311 0.33876 2.42522 -1.77185 -2.87169 -0.78523 1.30088 0.01734 3.06596 -3.13747 -0.08884 -0.00479 -3.13301 -1.04675 1.04018 3.13429 2.20323 -1.99303 0.10108 -0.00992 -3.08412 -1.71899 0.36888 2.46516 1.34593 -2.84939 -0.75311 1.00543 -1.14989 3.11590 -1.06555 3.06231 1.04492 3.05741 0.90209 -1.11530 1.35676 -1.14496 -2.75964 1.02183 -0.74089 3.04058 -3.11225 0.62947 1.06652 -3.12740 -1.04397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001407 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.889050e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 19 19 23 24 24 24 3 5 6 3 4 9 10 5 14 7 8 18 11 12 13 15 16 17 19 20 21 22 23 24 25 26 27 1.3564 1.3392 1.6071 1.3658 1.2959 1.0878 1.449 1.3531 1.4458 1.2302 1.2327 1.6618 1.0962 1.0972 1.097 1.0984 1.0959 1.0964 1.48 1.1067 1.1013 1.1031 1.3724 1.3966 1.1043 1.0987 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 1 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 6 6 6 19 19 20 18 18 22 19 23 23 23 25 25 26 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 23 24 24 24 24 24 24 5 6 6 4 9 9 2 10 10 5 4 14 14 7 8 18 8 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 23 24 25 26 27 26 27 27 103.3497 128.0511 128.5132 111.2221 123.8689 124.9043 107.9035 125.2502 126.6146 103.8588 113.6501 126.3643 119.8574 107.9634 107.5329 108.2392 110.7577 111.5821 110.6081 110.1465 109.5069 108.6979 108.7684 109.8873 109.8245 109.8808 108.0531 108.856 109.6703 109.7948 110.5585 114.6936 110.2442 107.3806 109.013 108.7106 106.4609 120.5234 114.8986 114.3885 115.5247 111.6519 107.919 111.6484 108.949 107.9275 108.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 6 6 3 3 6 6 3 3 3 5 5 5 4 4 9 9 3 9 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 1 1 7 7 7 8 8 8 6 6 20 20 21 21 18 22 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 23 23 3 3 3 3 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 10 10 10 10 10 10 5 5 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 24 24 2 10 2 10 4 14 4 14 7 8 18 7 8 18 1 10 1 10 5 5 11 12 13 11 12 13 1 14 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 24 24 25 26 -1.2378 -176.0029 175.5901 0.8251 1.1459 176.9898 -175.6618 0.1821 19.3984 138.9469 -101.5309 -164.547 -44.9985 74.5237 0.9941 175.6678 -179.7627 -5.089 -0.2748 -179.5086 -59.946 59.6279 179.6102 126.2636 -114.1625 5.8198 -0.5689 -176.7104 -98.5372 21.089 141.1955 77.0726 -163.3011 -43.1947 57.6191 -65.8688 178.5426 -61.0377 175.4743 59.8858 175.1867 51.6987 -63.8898 77.7387 -65.5953 -158.1178 58.5482 -42.4508 174.2152 -178.309 36.0792 61.1117 -179.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0177842128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.9054 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6.8704 -3.0650 0.8374 -0.7860 3.6557 -2630.2384 -689.3074 -172.3409 -133.0456 43.9217 -0.4596 -0.7130 -1.8679 -0.9393 -576.1479 -518.9612 -154.6390 -5.5483 -3.8155 2.1053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.2784,.9419,.4203;-1.5385,-.0935,-.2661;-1.0723,.9062,.5393;-.5661,-.7026,-.8684;.5405,-.0592,-.4298;1.3033,1.9909,1.0775;.734,2.5369,2.0215;2.2853,1.356,1.4676;-2.5913,-.3462,-.3711;-1.8705,1.8506,1.2947;-1.5734,1.8371,2.3497;-1.7158,2.8614,.8972;-2.9274,1.5717,1.2011;1.8389,-.4236,-.9508;1.9716,.0021,-1.9546;2.6014,-.0199,-.2751;1.9072,-1.5168,-.9991;1.7429,3.0894,-.0894;.6145,3.8248,-.7027;2.3232,2.5885,-.8877;2.4233,3.8157,.3821;.1345,4.6617,-.1679;-.2498,3.0505,-1.4354;-1.2989,3.7369,-2.0505;-.9281,4.4869,-2.7713;-1.9158,3.0021,-2.5859;-1.9346,4.2613,-1.3093; 0.000000 2.200949 0.000000 1.356395 1.365785 0.000000 2.253470 1.295873 2.196815 0.000000 1.339234 2.085673 2.114760 1.353058 0.000000 1.607122 3.771715 2.666433 3.812618 2.656474 0.000000 2.305553 4.161323 2.849403 4.531682 3.575779 1.230154 0.000000 2.301294 4.441615 3.512464 4.221955 2.940640 1.232681 2.026733 0.000000 3.243560 1.087819 2.169030 2.115630 3.145465 4.767461 5.009485 5.482653 0.000000 2.491577 2.515062 1.448972 3.591490 3.526159 3.184349 2.789828 4.188676 2.849557 0.000000 2.820096 3.251288 2.096465 4.221449 3.973651 3.149185 2.433443 3.987291 3.633972 1.096156 0.000000 2.808669 3.180570 2.089256 4.140175 3.921920 3.147254 2.714938 4.312765 3.558616 1.097162 1.783036 0.000000 3.359035 2.618111 2.078965 3.876946 4.164797 4.253194 3.874360 5.223896 2.502597 1.097011 1.795299 1.795432 0.000000 2.485914 3.461892 3.530447 2.422546 1.445755 3.198556 4.338196 3.035606 4.468690 4.896312 5.258108 5.180960 5.597267 0.000000 3.064352 3.896229 4.037598 2.848887 2.092069 3.687231 4.875048 3.693653 4.842395 5.360621 5.870333 5.468550 6.035034 1.098402 0.000000 2.608693 4.140618 3.875239 3.294157 2.067168 2.749175 3.911371 2.242799 5.203920 5.095222 5.269456 5.321142 5.939717 1.095891 1.793832 0.000000 3.273085 3.799515 4.137075 2.607206 2.077704 4.120802 5.189705 3.805327 4.690632 5.556255 5.880281 5.990912 6.144369 1.096386 1.795608 1.801916 0.000000 2.648833 4.574846 3.617596 4.507455 3.387499 1.661825 2.403927 2.392321 5.537856 4.062908 4.302918 3.603863 5.077405 3.618334 3.614214 3.230935 4.698029 0.000000 3.112116 4.492064 3.592506 4.681707 3.894266 2.647064 3.015633 3.687404 5.271060 3.749981 4.249084 2.986279 4.609265 4.428322 4.245257 4.348838 5.503823 1.479976 0.000000 2.933140 4.742538 4.049173 4.379422 3.224570 2.293325 3.315315 2.658582 5.747296 4.784811 5.121365 4.424198 5.741517 3.051438 2.819813 2.693716 4.127815 1.106739 2.117175 0.000000 3.586201 5.603346 4.550739 5.560116 4.383933 2.251188 2.678876 2.692116 6.560103 4.809530 4.874391 4.278792 5.859684 4.482155 4.495293 3.895505 5.532574 1.101275 2.109221 1.768731 0.000000 3.768773 5.041827 4.007535 5.454988 4.745536 3.170252 3.109269 4.269494 5.705263 3.749907 4.151327 2.792671 4.560376 5.420193 5.317810 5.292863 6.481322 2.250634 1.103065 3.099466 2.501408 0.000000 2.858100 3.593374 3.028876 3.808791 3.362377 3.138422 3.630681 4.210149 4.260609 3.394141 4.189445 2.761555 4.038249 4.082496 3.807418 4.347710 5.069823 2.404985 1.372371 2.670849 3.321795 2.085744 0.000000 4.050321 4.232407 3.843383 4.652279 4.518909 4.427759 4.706822 5.558128 4.600245 3.882710 4.800682 3.103120 4.232339 5.325967 4.965340 5.699001 6.243964 3.676690 2.342112 3.973774 4.447368 2.540489 1.396554 0.000000 4.920214 5.256212 4.878725 5.539170 5.320302 5.101196 5.434635 6.172213 5.646714 4.936626 5.801892 4.089044 5.317398 5.923140 5.402624 6.244916 6.871980 4.034773 2.663968 4.209796 4.650380 2.817262 2.075534 1.104284 0.000000 4.253979 3.886666 3.856337 4.300724 4.478116 4.980594 5.335391 6.065490 4.070918 4.048102 5.082798 3.491706 4.172582 5.339240 4.950816 5.905749 6.128179 4.430183 3.259733 4.585228 5.319716 3.578391 2.025288 1.098734 1.792945 0.000000 4.348243 4.495415 3.926516 5.167877 5.056264 4.619084 4.603199 5.827485 4.747614 3.549161 4.404047 2.622277 3.810684 6.026309 5.815093 6.322466 6.945676 4.047924 2.656382 4.594001 4.695868 2.396748 2.078632 1.108306 1.789202 1.793191 0.000000 C7H15BN3O(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 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:-.7826,-.2004,.6309;-1.5068,1.6303,-.3532;-.7062,1.1538,.6456;-2.098,.6636,-.9819;-1.6478,-.4506,-.3602;.0369,-1.2486,1.5324;.4699,-.6472,2.5143;-.7467,-2.1365,1.8744;-1.6348,2.6874,-.5752;.1713,1.9327,1.4956;-.0474,1.7303,2.5505;1.2146,1.6602,1.2928;.0162,2.9971,1.2799;-2.0443,-1.7544,-.8432;-1.4715,-2.0086,-1.7452;-1.8355,-2.4865,-.055;-3.1154,-1.735,-1.0767;1.2673,-1.8779,.6095;2.2012,-.8723,.0555;.8532,-2.4813,-.2207;1.8348,-2.5732,1.2477;2.9793,-.4193,.6927;1.6482,-.0132,-.8608;2.5266,.9177,-1.4195;3.3471,.4244,-1.97;1.9553,1.5451,-2.1175;2.9787,1.5692,-.6452; 1.1417582 0.8259878 0.6964891 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= 255 255 255 255 255 MxSgAt= 27 MxSgA2= 27. 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= 254 254 254 254 254 MxSgAt= 27 MxSgA2= 27. 1 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C N N N B H H H C H H H C H H H C C H H H O C H H H 13 13 14 14 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 17 13 1 1 1 0.01539 0.00017 0.00539 0.00034 0.00073 0.08578 -0.00096 0.00406 0.00007 0.00086 0.00006 0.00006 -0.00001 -0.00014 0.00006 0.00019 -0.00000 -0.02500 0.17743 0.00857 0.00860 -0.01371 0.05212 -0.00284 0.00114 -0.00051 0.00077 17.29878 0.19632 1.74003 0.11055 0.23624 123.03337 -4.29504 18.13484 0.29774 0.97005 0.28623 0.28312 -0.03671 -0.15220 0.25061 0.85456 -0.00856 -28.10860 199.47080 38.31746 38.45833 -61.28334 -31.59333 -3.18889 5.08463 -2.26906 3.42938 6.17263 0.07005 0.62089 0.03945 0.08430 43.90137 -1.53258 6.47096 0.10624 0.34614 0.10213 0.10103 -0.01310 -0.05431 0.08942 0.30493 -0.00306 -10.02985 71.17614 13.67262 13.72289 -21.86742 -11.27328 -1.13788 1.81432 -0.80966 1.22369 5.77025 0.06548 0.58041 0.03687 0.07880 41.03952 -1.43267 6.04913 0.09932 0.32357 0.09548 0.09444 -0.01225 -0.05077 0.08359 0.28505 -0.00286 -9.37602 66.53630 12.78133 12.82832 -20.44192 -10.53840 -1.06370 1.69605 -0.75688 1.14392 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 0.000879 0.002163 -0.002187 0.000191 -0.001242 0.006257 -0.000238 0.004396 0.001037 0.001002 0.000324 0.000697 0.000573 0.001665 0.001617 0.001101 0.000955 0.018878 -0.448085 0.002597 0.012360 -0.060950 -0.214878 0.014297 0.013400 0.007736 0.007607 -0.012147 -0.000530 -0.003512 -0.001837 -0.006054 -0.019758 -0.000055 -0.008373 -0.000421 0.000371 0.000671 0.000993 0.000222 -0.000200 0.000493 0.000087 -0.000056 -0.032382 -0.503602 0.004590 -0.008464 0.064144 -0.302354 -0.008246 -0.006266 -0.004746 -0.005902 0.011268 -0.001632 0.005699 0.001646 0.007296 0.013501 0.000292 0.003977 -0.000617 -0.001373 -0.000996 -0.001690 -0.000796 -0.001466 -0.002111 -0.001188 -0.000900 0.013504 0.951686 -0.007187 -0.003897 -0.003194 0.517231 -0.006051 -0.007134 -0.002990 -0.001705 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 0.001612 -0.000278 -0.002661 0.000355 0.000627 -0.011854 -0.005657 0.003507 -0.000422 -0.001939 -0.001607 -0.002473 -0.001107 0.002085 0.003056 0.002000 0.001179 -0.014252 0.045067 -0.011870 0.004751 -0.032430 -0.015142 -0.000000 -0.003406 0.002846 -0.003293 0.017133 0.000938 0.003859 0.000796 -0.002239 -0.031414 -0.005604 -0.009587 0.000076 -0.000677 -0.000791 -0.000121 -0.000106 -0.000546 0.000252 -0.001123 -0.000110 -0.023612 -0.374621 0.005872 0.011165 -0.020610 -0.224626 0.004329 -0.000437 0.003746 0.009679 0.002751 0.000310 -0.005299 0.000768 0.002352 0.009989 0.008498 -0.009195 0.000025 0.000033 0.000854 -0.000278 0.000038 -0.000349 0.000394 -0.000946 -0.000047 0.000586 -0.205480 -0.005443 0.001653 0.001250 -0.081759 0.000196 0.000425 0.000801 -0.002660 0.287 0.9061 -0.3107 0.7524 -0.414 -0.5123 0.5928 0.0868 0.8006 -0.0126 -0.0117 0.0243 -1.688 -1.566 3.254 -0.602 -0.559 1.161 -0.563 -0.522 1.086 1 C 13 -0.2315 -0.2512 0.9398 0.0094 0.9655 0.2604 0.9728 -0.0691 0.2211 -0.0019 -4.0E-4 0.0024 -0.261 -0.06 0.321 -0.093 -0.022 0.115 -0.087 -0.02 0.107 2 C 13 0.3084 0.9021 0.3018 0.8813 -0.1515 -0.4477 0.3581 -0.4041 0.8417 -0.0062 -0.0037 0.0099 -0.239 -0.142 0.381 -0.085 -0.051 0.136 -0.08 -0.047 0.127 3 N 14 -0.0907 0.9785 -0.1854 0.9138 0.0077 -0.406 0.3959 0.2062 0.8949 -0.002 -2.0E-4 0.0022 -0.078 -0.006 0.084 -0.028 -0.002 0.03 -0.026 -0.002 0.028 4 N 14 -0.1915 0.9623 -0.193 0.9567 0.227 0.1824 -0.2193 0.1497 0.9641 -0.0067 -0.0015 0.0082 -0.257 -0.059 0.315 -0.092 -0.021 0.112 -0.086 -0.02 0.105 5 N 14 0.5467 0.8026 0.2387 0.5239 -0.5503 0.6501 -0.6531 0.2304 0.7214 -0.0249 -0.0203 0.0451 -4.257 -3.471 7.728 -1.519 -1.238 2.757 -1.42 -1.158 2.578 6 B 11 0.027 0.7228 -0.6905 0.8616 0.3335 0.3828 -0.5069 0.6052 0.6137 -0.0084 -0.0049 0.0133 -4.473 -2.624 7.097 -1.596 -0.936 2.532 -1.492 -0.875 2.367 7 H 1 0.1061 0.8538 0.5096 0.7718 -0.3938 0.4992 -0.6269 -0.3404 0.7008 -0.0134 -0.0036 0.017 -7.163 -1.917 9.08 -2.556 -0.684 3.24 -2.389 -0.639 3.029 8 H 1 -0.1346 -0.3682 0.9199 0.2236 0.8931 0.3902 0.9653 -0.2583 0.0378 -6.0E-4 -5.0E-4 0.0012 -0.34 -0.275 0.615 -0.121 -0.098 0.22 -0.114 -0.092 0.205 9 H 1 0.4816 0.4225 0.7678 0.4297 0.6498 -0.627 0.7639 -0.6319 -0.1314 -0.0018 -9.0E-4 0.0027 -0.239 -0.126 0.365 -0.085 -0.045 0.13 -0.08 -0.042 0.122 10 C 13 0.2581 -0.1915 0.9469 0.728 0.6829 -0.0603 -0.6351 0.705 0.3157 -0.0014 -0.0011 0.0025 -0.738 -0.596 1.334 -0.263 -0.213 0.476 -0.246 -0.199 0.445 11 H 1 0.4751 0.4706 0.7435 -0.553 -0.4976 0.6683 -0.6844 0.7287 -0.0239 -0.0019 -0.0014 0.0033 -1.037 -0.737 1.774 -0.37 -0.263 0.633 -0.346 -0.246 0.592 12 H 1 0.2861 0.2714 0.919 0.5834 0.7115 -0.3918 0.7601 -0.6482 -0.0453 -8.0E-4 -7.0E-4 0.0015 -0.436 -0.377 0.813 -0.156 -0.134 0.29 -0.146 -0.126 0.271 13 H 1 0.3373 -0.2871 0.8966 -0.4425 0.7923 0.4201 0.8309 0.5384 -0.1402 -0.0016 -0.0015 0.0031 -0.209 -0.208 0.417 -0.075 -0.074 0.149 -0.07 -0.069 0.139 14 C 13 0.3336 -0.4884 0.8063 -0.5502 0.5936 0.5872 0.7655 0.6396 0.0707 -0.0022 -0.0019 0.0042 -1.198 -1.04 2.238 -0.427 -0.371 0.798 -0.4 -0.347 0.746 15 H 1 0.1026 0.3739 0.9218 -0.6589 0.7197 -0.2186 0.7452 0.585 -0.3202 -0.0017 -0.0015 0.0032 -0.905 -0.777 1.682 -0.323 -0.277 0.6 -0.302 -0.259 0.561 16 H 1 0.1805 -0.1954 0.964 -0.521 0.8123 0.2622 0.8343 0.5495 -0.0448 -9.0E-4 -8.0E-4 0.0017 -0.486 -0.441 0.927 -0.173 -0.158 0.331 -0.162 -0.147 0.309 17 H 1 0.2968 0.9463 0.1284 0.5838 -0.2862 0.7597 0.7557 -0.1506 -0.6374 -0.0368 -0.0049 0.0416 -4.935 -0.652 5.587 -1.761 -0.233 1.994 -1.646 -0.218 1.864 18 C 13 0.8653 0.4196 0.2742 -0.4397 0.898 0.0134 -0.2406 -0.1321 0.9616 -0.5449 -0.5287 1.0737 -73.126 -70.95 144.077 -26.093 -25.317 51.41 -24.392 -23.666 48.059 19 C 13 -0.4483 -0.0316 0.8933 0.6129 0.7166 0.3329 -0.6507 0.6968 -0.3019 -0.0099 -0.0081 0.018 -5.304 -4.317 9.621 -1.893 -1.54 3.433 -1.769 -1.44 3.209 20 H 1 -0.4454 0.6404 0.6256 0.1714 0.7469 -0.6425 0.8788 0.179 0.4424 -0.0102 -0.0088 0.0189 -5.417 -4.693 10.11 -1.933 -1.675 3.608 -1.807 -1.565 3.372 21 H 1 0.9386 0.2174 0.268 -0.2407 -0.1444 0.9598 -0.2473 0.9654 0.0832 -0.0743 0.0018 0.0726 -39.668 0.953 38.715 -14.154 0.34 13.815 -13.232 0.318 12.914 22 H 1 0.5167 0.8285 0.2161 0.8134 -0.5537 0.1782 -0.2674 -0.0837 0.96 -0.3331 -0.2538 0.5869 24.105 18.364 -42.469 8.601 6.553 -15.154 8.04 6.126 -14.166 23 O 17 0.0268 0.9898 -0.1397 -0.198 0.1422 0.9698 0.9798 0.0017 0.1998 -0.0083 -0.0069 0.0152 -1.11 -0.927 2.037 -0.396 -0.331 0.727 -0.37 -0.309 0.679 24 C 13 -0.0712 -0.5414 0.8377 0.1522 0.8241 0.5455 0.9858 -0.1663 -0.0238 -0.0074 -0.0066 0.014 -3.933 -3.529 7.462 -1.403 -1.259 2.663 -1.312 -1.177 2.489 25 H 1 -0.2149 0.9766 0.0095 -0.2839 -0.0717 0.9562 0.9345 0.2027 0.2926 -0.0054 -0.0042 0.0095 -2.862 -2.221 5.083 -1.021 -0.792 1.814 -0.955 -0.741 1.695 26 H 1 -1.68480653e+00 2.16877547e-01 -3.47324963e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 7 7 7 5 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 1 8 6 1 1 1 0.001512527 -0.075909796 0.015439343 -0.000369853 -0.003800210 -0.000340936 0.026824992 0.014173717 -0.001982417 0.001175048 0.001020023 -0.000401986 -0.031975541 0.014772166 -0.001718350 -0.002833250 -0.036601812 0.154231418 -0.017986782 0.002882002 0.018870404 0.021459852 -0.001488215 0.019903257 0.000177020 -0.000082140 -0.000026865 -0.006888898 0.003562749 0.000540953 0.001352484 -0.000438182 -0.001256561 0.000600723 -0.000975799 0.001247295 0.000564384 -0.000264946 -0.000417213 0.007205658 0.003042985 0.000791030 -0.000633682 -0.001053161 0.001250335 -0.001509147 -0.000478625 -0.001319521 -0.000465674 -0.000210873 -0.000460187 -0.025588899 -0.005218909 -0.143431521 -0.014485647 0.111117670 -0.012792132 -0.021169517 -0.004781490 -0.021638505 0.014137748 -0.009141606 -0.024203684 0.014296473 0.015778085 0.000908700 0.042182102 -0.014202663 -0.003059190 -0.019761303 -0.034140924 -0.000771692 0.012826759 0.007110535 -0.019610856 -0.016119130 0.012134938 0.002445133 0.015471553 0.003194479 0.017803748 0.154231418 0.030705994 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7544 0.7545 0.7546 0.7545 0.7541 0.7542 0.7542 0.7541 0.7540 0.7540 0.7539 0.7539 0.7540 0.7540 0.7540 0.7538 0.7538 0.7538 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7540 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7538 0.7538 0.7539 0.7540 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -539.467060256507 -539.467061016471 -0.000000759964 -539.467061062987 -0.000000046516 -539.467061063762 -0.000000000776 -539.467061063981 -0.000000000219 -539.467061063992 -0.000000000010 -539.467061064 6 0.7538 5.338296914266e+02 -2.752172157398e+03 9.288196994524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727376 LenY= 1572661910 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. 0.7538 (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 C C N N N B H H H C H H H C H H H C C H H H O C H H H 13 13 14 14 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 17 13 1 1 1 -0.00402 -0.00050 0.00289 0.00027 0.00248 0.04942 -0.00055 0.00051 0.00001 0.00002 0.00005 0.00012 0.00005 -0.00001 0.00016 0.00000 0.00013 -0.03150 0.27946 0.00971 0.00230 -0.00441 0.04766 0.00320 0.00128 -0.00046 0.00174 -4.51486 -0.56337 0.93334 0.08885 0.80098 70.88718 -2.45041 2.29821 0.02806 0.02728 0.21587 0.54882 0.20987 -0.01175 0.72315 0.01095 0.59232 -35.41277 314.16138 43.39224 10.26761 -19.71433 -28.89230 3.59265 5.71972 -2.03909 7.77281 -1.61102 -0.20103 0.33304 0.03170 0.28581 25.29431 -0.87437 0.82006 0.01001 0.00973 0.07703 0.19583 0.07489 -0.00419 0.25804 0.00391 0.21136 -12.63616 112.10059 15.48343 3.66374 -7.03456 -10.30949 1.28195 2.04094 -0.72760 2.77353 -1.50600 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0.93543 0.94182 0.98599 1.01378 1.01577 1.02009 1.05261 1.11406 1.12263 1.15224 1.18135 1.21845 1.22047 1.24391 1.25265 1.26620 1.29216 1.30276 1.31994 1.33437 1.36984 1.41150 1.45162 1.48842 1.50101 1.51266 1.53445 1.56224 1.56975 1.58478 1.59619 1.60546 1.60642 1.62122 1.63189 1.65053 1.67522 1.70557 1.70832 1.73656 1.77065 1.78775 1.79324 1.81727 1.82753 1.83522 1.85810 1.86532 1.87380 1.88122 1.89623 1.90350 1.91309 1.92799 1.94585 1.96264 1.96914 1.98441 1.99994 2.01240 2.01807 2.03885 2.05148 2.06134 2.08628 2.09536 2.11881 2.15757 2.17288 2.17804 2.18472 2.19376 2.22018 2.22915 2.27057 2.28596 2.29616 2.35470 2.37983 2.38688 2.40714 2.41431 2.43238 2.45121 2.47819 2.48153 2.54374 2.54946 2.57767 2.58290 2.61161 2.62243 2.64860 2.66758 2.69790 2.73129 2.74516 2.76851 2.77721 2.82006 2.84710 2.86794 2.88318 2.89381 2.89809 2.90840 2.96858 2.98023 2.99741 3.00680 3.02676 3.03528 3.05509 3.12724 3.13423 3.17643 3.19127 3.25038 3.28018 3.42291 3.47355 3.48760 3.57518 3.63745 2-A. -3.39589068e-01 1.78644030e+00 -6.47017611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8631 4.5407 -1.6446 4.9058 -72.6801 -66.0346 -79.7503 5.4782 -0.8289 7.6144 0.1416 6.7870 -6.9286 5.4782 -0.8289 7.6144 4.5844 38.8945 -28.9059 -14.2725 4.5639 -4.7504 6.7159 17.9684 -12.6669 -9.3218 -1272.5942 -840.9765 -610.6454 57.4890 -18.7661 -1.0947 37.1192 -16.0321 54.5479 -343.1107 -310.9436 -244.2288 9.6662 16.4601 9.3606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -539.4670611 0.753835 0. 0.750011 9.516E-9 5.791E-6 4.9436669,-1.0647811,-3.8788858,-4.6368707,-5.5672987,-1.4886007 C01 [X(C7H15B1N3O1)] -1.7864142 -0.5954308 -0.4236839 0.000001461 0.000000981 -0.000000974 -0.000000778 0.000004151 0.000005865 0.000000143 0.000005135 0.000000669 0.000001287 -0.000003595 -0.000000435 0.000000215 0.000000972 -0.000002657 0.000004176 0.000013796 -0.000020430 0.000009504 0.000000603 0.000001958 -0.000000262 0.000001501 0.000005771 0.000000281 -0.000000421 -0.000000646 -0.000013964 0.000000990 -0.000012926 0.000002152 -0.000001958 0.000004178 0.000003872 -0.000004353 -0.000000436 -0.000001550 0.000001837 0.000002957 -0.000000187 0.000000073 0.000002616 0.000000155 -0.000000562 -0.000000778 -0.000000233 -0.000000739 0.000000525 -0.000001327 -0.000000025 -0.000002199 0.000008289 -0.000025242 0.000015841 -0.000018709 0.000001196 -0.000002936 0.000001010 0.000003573 0.000001039 0.000000858 -0.000001302 0.000003016 0.000003380 0.000002157 -0.000000643 -0.000002610 0.000003122 -0.000000402 0.000000246 -0.000002526 0.000002886 -0.000000049 0.000000535 -0.000000350 0.000001342 0.000001580 -0.000001440 0.000001299 -0.000001481 -0.000000072 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.2784,.9419,.4203;-1.5385,-.0935,-.2661;-1.0723,.9062,.5393;-.5661,-.7026,-.8684;.5405,-.0592,-.4298;1.3033,1.9909,1.0775;.734,2.5369,2.0215;2.2853,1.356,1.4676;-2.5913,-.3462,-.3711;-1.8705,1.8506,1.2947;-1.5734,1.8371,2.3497;-1.7158,2.8614,.8972;-2.9274,1.5717,1.2011;1.8389,-.4236,-.9508;1.9716,.0021,-1.9546;2.6014,-.0199,-.2751;1.9072,-1.5168,-.9991;1.7429,3.0894,-.0894;.6145,3.8248,-.7027;2.3232,2.5885,-.8877;2.4233,3.8157,.3821;.1345,4.6617,-.1679;-.2498,3.0505,-1.4354;-1.2989,3.7369,-2.0505;-.9281,4.4869,-2.7713;-1.9158,3.0021,-2.5859;-1.9346,4.2613,-1.3093; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 75 C1[X(C7H15BN3O)] 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 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.2784,.9419,.4203;-1.5385,-.0935,-.2661;-1.0723,.9062,.5393;-.5661,-.7026,-.8684;.5405,-.0592,-.4298;1.3033,1.9909,1.0775;.734,2.5369,2.0215;2.2853,1.356,1.4676;-2.5913,-.3462,-.3711;-1.8705,1.8506,1.2947;-1.5734,1.8371,2.3497;-1.7158,2.8614,.8972;-2.9274,1.5717,1.2011;1.8389,-.4236,-.9508;1.9716,.0021,-1.9546;2.6014,-.0199,-.2751;1.9072,-1.5168,-.9991;1.7429,3.0894,-.0894;.6145,3.8248,-.7027;2.3232,2.5885,-.8877;2.4233,3.8157,.3821;.1345,4.6617,-.1679;-.2498,3.0505,-1.4354;-1.2989,3.7369,-2.0505;-.9281,4.4869,-2.7713;-1.9158,3.0021,-2.5859;-1.9346,4.2613,-1.3093; 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 12 12 14 14 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_OMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 19 19 23 24 24 24 3 5 6 3 4 9 10 5 14 7 8 18 11 12 13 15 16 17 19 20 21 22 23 24 25 26 27 1.3564 1.3392 1.6071 1.3658 1.2959 1.0878 1.449 1.3531 1.4458 1.2302 1.2327 1.6618 1.0962 1.0972 1.097 1.0984 1.0959 1.0964 1.48 1.1067 1.1013 1.1031 1.3724 1.3966 1.1043 1.0987 1.1083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 4 1 1 2 2 1 1 4 1 1 1 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 6 6 6 19 19 20 18 18 22 19 23 23 23 25 25 26 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 23 24 24 24 24 24 24 5 6 6 4 9 9 2 10 10 5 4 14 14 7 8 18 8 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 22 23 23 24 25 26 27 26 27 27 103.3497 128.0511 128.5132 111.2221 123.8689 124.9043 107.9035 125.2502 126.6146 103.8588 113.6501 126.3643 119.8574 107.9634 107.5329 108.2392 110.7577 111.5821 110.6081 110.1465 109.5069 108.6979 108.7684 109.8873 109.8245 109.8808 108.0531 108.856 109.6703 109.7948 110.5585 114.6936 110.2442 107.3806 109.013 108.7106 106.4609 120.5234 114.8986 114.3885 115.5247 111.6519 107.919 111.6484 108.949 107.9275 108.6785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 6 6 3 3 6 6 3 3 3 5 5 5 4 4 9 9 3 9 1 1 1 2 2 2 2 2 1 1 1 4 4 4 1 1 1 7 7 7 8 8 8 6 6 20 20 21 21 18 22 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 19 19 23 23 23 3 3 3 3 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 10 10 10 10 10 10 5 5 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 24 24 24 2 10 2 10 4 14 4 14 7 8 18 7 8 18 1 10 1 10 5 5 11 12 13 11 12 13 1 14 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 24 24 25 26 27 -1.2378 -176.0029 175.5901 0.8251 1.1459 176.9898 -175.6618 0.1821 19.3984 138.9469 -101.5309 -164.547 -44.9985 74.5237 0.9941 175.6678 -179.7627 -5.089 -0.2748 -179.5086 -59.946 59.6279 179.6102 126.2636 -114.1625 5.8198 -0.5689 -176.7104 -98.5372 21.089 141.1955 77.0726 -163.3011 -43.1947 57.6191 -65.8688 178.5426 -61.0377 175.4743 59.8858 175.1867 51.6987 -63.8898 77.7387 -65.5953 -158.1178 58.5482 -42.4508 174.2152 -178.309 36.0792 61.1117 -179.1819 -59.8106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00096 0.00102 0.00192 0.00314 0.00435 0.00596 0.00906 0.01042 0.01225 0.01322 0.02314 0.02469 0.03232 0.03521 0.03789 0.04190 0.04671 0.05616 0.05708 0.05880 0.05959 0.05992 0.06017 0.06600 0.08603 0.08672 0.08803 0.10515 0.11266 0.12042 0.13453 0.13553 0.13570 0.14124 0.14688 0.16875 0.17316 0.17841 0.18183 0.18491 0.18513 0.18935 0.19801 0.20252 0.20666 0.21382 0.21818 0.22266 0.23544 0.26828 0.29262 0.31499 0.32245 0.33026 0.33244 0.33765 0.34262 0.34619 0.34811 0.35066 0.35365 0.35384 0.35463 0.35893 0.36486 0.38032 0.38809 0.40510 0.42105 0.42988 0.45746 0.46030 0.48762 0.51721 0.65925 Angle between quadratic step and forces= 79.76 degrees. 1 2 0.00043390 0.00000015 0.00000015 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 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 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 2.56322 2.53078 3.03702 2.58096 2.44885 2.05568 2.73816 2.55691 2.73208 2.32465 2.32943 3.14039 2.07143 2.07334 2.07305 2.07568 2.07093 2.07187 2.79675 2.09143 2.08111 2.08449 2.59341 2.63911 2.08679 2.07631 2.09439 1.80379 2.23491 2.24298 1.94119 2.16192 2.17999 1.88327 2.18603 2.20984 1.81268 1.98357 2.20547 2.09191 1.88432 1.87680 1.88913 1.93309 1.94748 1.93048 1.92242 1.91126 1.89714 1.89837 1.91789 1.91680 1.91778 1.88588 1.89990 1.91411 1.91628 1.92961 2.00178 1.92412 1.87414 1.90264 1.89736 1.85809 2.10353 2.00536 1.99646 2.01629 1.94869 1.88354 1.94863 1.90152 1.88369 1.89680 -0.02160 -3.07183 3.06463 0.01440 0.02000 3.08905 -3.06588 0.00318 0.33857 2.42508 -1.77205 -2.87189 -0.78537 1.30068 0.01735 3.06598 -3.13745 -0.08882 -0.00480 -3.13302 -1.04626 1.04070 3.13479 2.20372 -1.99251 0.10158 -0.00993 -3.08418 -1.71980 0.36807 2.46433 1.34517 -2.85014 -0.75389 1.00564 -1.14963 3.11616 -1.06531 3.06261 1.04520 3.05758 0.90231 -1.11509 1.35680 -1.14485 -2.75968 1.02186 -0.74091 3.04063 -3.11208 0.62970 1.06660 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0.00085 0.00084 0.00088 0.00079 0.00078 0.00082 -0.00020 -0.00025 -0.00026 -0.00026 -0.00031 -0.00033 -0.00013 -0.00018 -0.00020 -0.00007 -0.00021 0.00003 -0.00010 0.00001 -0.00013 -0.00021 -0.00033 -0.00043 -0.00045 -0.00044 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00014 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00013 -0.00002 0.00007 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00011 -0.00004 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00000 0.00004 0.00001 -0.00003 -0.00009 -0.00004 -0.00010 0.00022 0.00010 0.00020 0.00023 0.00011 0.00021 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00047 -0.00052 -0.00048 -0.00052 -0.00057 -0.00053 0.00001 0.00007 0.00085 0.00084 0.00088 0.00079 0.00078 0.00082 -0.00020 -0.00025 -0.00026 -0.00026 -0.00031 -0.00033 -0.00013 -0.00018 -0.00020 -0.00007 -0.00021 0.00003 -0.00010 0.00001 -0.00013 -0.00021 -0.00033 -0.00043 -0.00045 -0.00044 2.56323 2.53078 3.03703 2.58095 2.44885 2.05568 2.73816 2.55691 2.73208 2.32466 2.32944 3.14025 2.07146 2.07332 2.07305 2.07568 2.07094 2.07186 2.79681 2.09142 2.08111 2.08449 2.59339 2.63909 2.08680 2.07630 2.09439 1.80379 2.23495 2.24294 1.94120 2.16193 2.17998 1.88327 2.18605 2.20982 1.81267 1.98357 2.20546 2.09191 1.88437 1.87681 1.88916 1.93296 1.94745 1.93054 1.92240 1.91122 1.89718 1.89835 1.91789 1.91683 1.91779 1.88591 1.89986 1.91409 1.91627 1.92965 2.00174 1.92423 1.87410 1.90263 1.89735 1.85808 2.10354 2.00537 1.99651 2.01630 1.94869 1.88355 1.94863 1.90150 1.88369 1.89680 -0.02157 -3.07183 3.06467 0.01441 0.01997 3.08896 -3.06592 0.00308 0.33878 2.42518 -1.77185 -2.87166 -0.78526 1.30089 0.01732 3.06599 -3.13747 -0.08880 -0.00479 -3.13302 -1.04673 1.04018 3.13431 2.20319 -1.99308 0.10104 -0.00991 -3.08411 -1.71895 0.36892 2.46521 1.34596 -2.84936 -0.75307 1.00545 -1.14987 3.11589 -1.06557 3.06229 1.04487 3.05745 0.90213 -1.11529 1.35672 -1.14506 -2.75964 1.02175 -0.74090 3.04050 -3.11229 0.62937 1.06617 -3.12776 -1.04433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002107 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.188098e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 243 A 243 405 255 46 45 750.0761496696 27 27 27 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 -0.0204442145 0.000000 2.200949 0.000000 1.356395 1.365785 0.000000 2.253470 1.295873 2.196815 0.000000 1.339234 2.085673 2.114760 1.353058 0.000000 1.607122 3.771715 2.666433 3.812618 2.656474 0.000000 2.305553 4.161323 2.849403 4.531682 3.575779 1.230154 0.000000 2.301294 4.441615 3.512464 4.221955 2.940640 1.232681 2.026733 0.000000 3.243560 1.087819 2.169030 2.115630 3.145465 4.767461 5.009485 5.482653 0.000000 2.491577 2.515062 1.448972 3.591490 3.526159 3.184349 2.789828 4.188676 2.849557 0.000000 2.820096 3.251288 2.096465 4.221449 3.973651 3.149185 2.433443 3.987291 3.633972 1.096156 0.000000 2.808669 3.180570 2.089256 4.140175 3.921920 3.147254 2.714938 4.312765 3.558616 1.097162 1.783036 0.000000 3.359035 2.618111 2.078965 3.876946 4.164797 4.253194 3.874360 5.223896 2.502597 1.097011 1.795299 1.795432 0.000000 2.485914 3.461892 3.530447 2.422546 1.445755 3.198556 4.338196 3.035606 4.468690 4.896312 5.258108 5.180960 5.597267 0.000000 3.064352 3.896229 4.037598 2.848887 2.092069 3.687231 4.875048 3.693653 4.842395 5.360621 5.870333 5.468550 6.035034 1.098402 0.000000 2.608693 4.140618 3.875239 3.294157 2.067168 2.749175 3.911371 2.242799 5.203920 5.095222 5.269456 5.321142 5.939717 1.095891 1.793832 0.000000 3.273085 3.799515 4.137075 2.607206 2.077704 4.120802 5.189705 3.805327 4.690632 5.556255 5.880281 5.990912 6.144369 1.096386 1.795608 1.801916 0.000000 2.648833 4.574846 3.617596 4.507455 3.387499 1.661825 2.403927 2.392321 5.537856 4.062908 4.302918 3.603863 5.077405 3.618334 3.614214 3.230935 4.698029 0.000000 3.112116 4.492064 3.592506 4.681707 3.894266 2.647064 3.015633 3.687404 5.271060 3.749981 4.249084 2.986279 4.609265 4.428322 4.245257 4.348838 5.503823 1.479976 0.000000 2.933140 4.742538 4.049173 4.379422 3.224570 2.293325 3.315315 2.658582 5.747296 4.784811 5.121365 4.424198 5.741517 3.051438 2.819813 2.693716 4.127815 1.106739 2.117175 0.000000 3.586201 5.603346 4.550739 5.560116 4.383933 2.251188 2.678876 2.692116 6.560103 4.809530 4.874391 4.278792 5.859684 4.482155 4.495293 3.895505 5.532574 1.101275 2.109221 1.768731 0.000000 3.768773 5.041827 4.007535 5.454988 4.745536 3.170252 3.109269 4.269494 5.705263 3.749907 4.151327 2.792671 4.560376 5.420193 5.317810 5.292863 6.481322 2.250634 1.103065 3.099466 2.501408 0.000000 2.858100 3.593374 3.028876 3.808791 3.362377 3.138422 3.630681 4.210149 4.260609 3.394141 4.189445 2.761555 4.038249 4.082496 3.807418 4.347710 5.069823 2.404985 1.372371 2.670849 3.321795 2.085744 0.000000 4.050321 4.232407 3.843383 4.652279 4.518909 4.427759 4.706822 5.558128 4.600245 3.882710 4.800682 3.103120 4.232339 5.325967 4.965340 5.699001 6.243964 3.676690 2.342112 3.973774 4.447368 2.540489 1.396554 0.000000 4.920214 5.256212 4.878725 5.539170 5.320302 5.101196 5.434635 6.172213 5.646714 4.936626 5.801892 4.089044 5.317398 5.923140 5.402624 6.244916 6.871980 4.034773 2.663968 4.209796 4.650380 2.817262 2.075534 1.104284 0.000000 4.253979 3.886666 3.856337 4.300724 4.478116 4.980594 5.335391 6.065490 4.070918 4.048102 5.082798 3.491706 4.172582 5.339240 4.950816 5.905749 6.128179 4.430183 3.259733 4.585228 5.319716 3.578391 2.025288 1.098734 1.792945 0.000000 4.348243 4.495415 3.926516 5.167877 5.056264 4.619084 4.603199 5.827485 4.747614 3.549161 4.404047 2.622277 3.810684 6.026309 5.815093 6.322466 6.945676 4.047924 2.656382 4.594001 4.695868 2.396748 2.078632 1.108306 1.789202 1.793191 0.000000 C7H15BN3O(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 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:-.7826,-.2004,.6309;-1.5068,1.6303,-.3532;-.7062,1.1538,.6456;-2.098,.6636,-.9819;-1.6478,-.4506,-.3602;.0369,-1.2486,1.5324;.4699,-.6472,2.5143;-.7467,-2.1365,1.8744;-1.6348,2.6874,-.5752;.1713,1.9327,1.4956;-.0474,1.7303,2.5505;1.2146,1.6602,1.2928;.0162,2.9971,1.2799;-2.0443,-1.7544,-.8432;-1.4715,-2.0086,-1.7452;-1.8355,-2.4865,-.055;-3.1154,-1.735,-1.0767;1.2673,-1.8779,.6095;2.2012,-.8723,.0555;.8532,-2.4813,-.2207;1.8348,-2.5732,1.2477;2.9793,-.4193,.6927;1.6482,-.0132,-.8608;2.5266,.9177,-1.4195;3.3471,.4244,-1.97;1.9553,1.5451,-2.1175;2.9787,1.5692,-.6452; 1.1417582 0.8259878 0.6964891 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= 254 254 254 254 254 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -539.467061063992 -539.467061064 1 0.7538 5.338296912684e+02 -2.752172155054e+03 9.288196972671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572727376 LenY= 1572661910 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. 0.7538 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8096 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= 81 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= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.14D-14 1.19D-09 XBig12= 9.79D+01 2.54D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.14D-14 1.19D-09 XBig12= 8.52D+00 3.83D-01. 81 vectors produced by pass 2 Test12= 2.14D-14 1.19D-09 XBig12= 2.38D-01 6.66D-02. 81 vectors produced by pass 3 Test12= 2.14D-14 1.19D-09 XBig12= 3.43D-03 7.55D-03. 81 vectors produced by pass 4 Test12= 2.14D-14 1.19D-09 XBig12= 3.46D-05 6.11D-04. 81 vectors produced by pass 5 Test12= 2.14D-14 1.19D-09 XBig12= 3.40D-07 5.29D-05. 81 vectors produced by pass 6 Test12= 2.14D-14 1.19D-09 XBig12= 2.78D-09 4.83D-06. 37 vectors produced by pass 7 Test12= 2.14D-14 1.19D-09 XBig12= 2.08D-11 3.62D-07. 4 vectors produced by pass 8 Test12= 2.14D-14 1.19D-09 XBig12= 1.71D-13 3.84D-08. 3 vectors produced by pass 9 Test12= 2.14D-14 1.19D-09 XBig12= 1.61D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 611 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.193 2.793 120.046 8.803 -3.526 101.617 113.764 3.212 128.198 14.029 -2.341 114.388 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 C C N N N B H H H C H H H C H H H C C H H H O C H H H 13 13 14 14 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 17 13 1 1 1 -0.00402 -0.00050 0.00289 0.00027 0.00248 0.04942 -0.00055 0.00051 0.00001 0.00002 0.00005 0.00012 0.00005 -0.00001 0.00016 0.00000 0.00013 -0.03150 0.27946 0.00971 0.00230 -0.00441 0.04766 0.00320 0.00128 -0.00046 0.00174 -4.51485 -0.56338 0.93334 0.08885 0.80096 70.88706 -2.45037 2.29828 0.02807 0.02732 0.21586 0.54878 0.20986 -0.01173 0.72315 0.01095 0.59231 -35.41260 314.16122 43.39228 10.26751 -19.71437 -28.89248 3.59250 5.71975 -2.03908 7.77286 -1.61101 -0.20103 0.33304 0.03170 0.28580 25.29426 -0.87435 0.82008 0.01001 0.00975 0.07702 0.19582 0.07488 -0.00419 0.25804 0.00391 0.21135 -12.63610 112.10053 15.48344 3.66370 -7.03458 -10.30956 1.28189 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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) 0 2-A -539.4670611 0.753835 0. 0.750011 4.527E-9 5.793E-6 0.2278315 0.2414819 -539.2255792 -539.224635 -539.2806588 4.9436657,-1.0647767,-3.878889,-4.6368711,-5.5672982,-1.4885971 C01 [X(C7H15B1N3O1)] -1.786413 -0.5954325 -0.4236862 0.5123851 0.1791129 -0.069366 0.1176624 0.5605768 0.1257444 0.0003272 0.1974646 0.2085944 0.1262407 0.1079879 0.059454 -0.0352066 0.3718888 0.2455076 -0.0702154 0.220737 0.2764008 -0.5970992 -0.1092424 0.0897728 0.0593753 -0.3755417 -0.173301 0.164866 -0.1670211 -0.3098999 -0.2001792 -0.0609322 0.0273409 0.1548324 -0.4466513 -0.1776396 0.1411642 -0.2123046 -0.3520883 -0.2735137 0.2059406 0.157239 -0.0462433 -0.3327271 -0.1225653 -0.0665889 -0.1307448 -0.1665931 0.1806572 -0.1513977 -0.0808726 -0.1388964 0.207664 0.0062803 0.0707554 0.0307599 0.3621235 -0.1898013 0.036141 0.1467589 0.0221657 -0.18218 -0.126838 0.0598489 -0.0867253 -0.3101605 -0.3151279 0.1119012 -0.1117012 0.1468696 -0.2479263 0.0792185 -0.102968 0.0064908 -0.1561427 0.0458362 -0.0018266 0.0087112 0.0049307 0.1144609 -0.0234627 0.0137038 -0.0276081 0.1206418 0.3329849 -0.1116925 -0.1333774 -0.1520251 0.2475829 0.1191519 -0.1555249 0.0944349 0.2487325 0.0667376 0.0407309 -0.043728 0.0563603 0.0520623 -0.0010844 0.0206513 -0.0220068 -0.0164919 0.0629766 -0.0073072 0.031971 0.0565056 -0.0396582 -0.0187487 0.027023 0.0307642 0.0392747 -0.075627 -0.0058667 0.026114 -0.07523 0.0439114 -0.0255103 -0.0497553 -0.0417487 0.0790069 0.360137 -0.217488 -0.2127199 -0.1105648 0.1978378 0.0140702 -0.1183914 -0.0031932 0.1609164 0.0161209 0.0591181 0.0179203 0.0145071 0.0546168 0.062443 0.0597171 0.0221857 -0.0321566 0.031756 0.0069035 0.017084 -0.041819 0.1189974 -0.0072249 -0.0387029 0.009133 0.0596363 0.0510667 -0.0227538 0.0250643 0.0526012 -0.0648806 -0.0214735 0.0350532 0.0029734 0.0825918 -0.0786954 -0.0544953 -0.0466641 0.1089548 -0.15653 0.1869746 -0.2259947 0.034115 -0.2071639 0.5814967 -0.1890006 0.4339121 0.1071178 0.1804912 0.3657252 0.3931199 0.342701 0.2494378 -0.0460767 0.0627679 0.0541132 0.0883705 0.0219923 -0.0636749 0.1158497 -0.0528301 -0.0989018 -0.0468628 -0.0681439 -0.0625383 -0.124567 -0.0870866 -0.0566407 -0.0294278 -0.0173248 0.060922 -0.0771408 0.1990586 0.0064372 0.0422282 -0.0127627 -0.0852218 0.0026654 -0.1674052 0.023978 -1.0429176 0.2981495 -0.6307771 -0.0980195 -0.5720463 -0.1510601 -0.4664751 0.1189426 -0.7096235 0.7000583 -0.289848 0.3043688 -0.2873144 0.4593679 -0.2365473 0.1743664 -0.1572137 0.5442056 -0.0086627 -0.0621643 0.0634986 0.0531406 -0.0736865 0.1693746 -0.0126739 0.0962684 -0.0723611 -0.0311904 -0.0185893 -0.0820639 -0.0824056 -0.0265933 -0.0784871 -0.0604576 -0.0271803 0.0123886 -0.0855592 0.0629363 0.0040482 0.1066696 -0.0131798 -0.0050101 0.1180645 -0.0936639 -0.0972678 120.7743032|-0.8906932|112.6623217|1.4651063|7.1946483|98.4195291 0.000001678 0.000000915 -0.000001041 -0.000000730 0.000003942 0.000005697 0.000000032 0.000005152 0.000000722 0.000001316 -0.000003439 -0.000000321 0.000000129 0.000000906 -0.000002721 0.000004247 0.000013831 -0.000020450 0.000009489 0.000000619 0.000001989 -0.000000276 0.000001503 0.000005769 0.000000265 -0.000000411 -0.000000640 -0.000014029 0.000001048 -0.000012898 0.000002172 -0.000001963 0.000004242 0.000003880 -0.000004315 -0.000000457 -0.000001575 0.000001830 0.000002952 -0.000000218 0.000000108 0.000002609 0.000000147 -0.000000589 -0.000000717 -0.000000241 -0.000000741 0.000000515 -0.000001336 0.000000007 -0.000002201 0.000008313 -0.000025276 0.000015822 -0.000018696 0.000001159 -0.000002944 0.000000985 0.000003598 0.000001077 0.000000852 -0.000001309 0.000003012 0.000003371 0.000002190 -0.000000647 -0.000002603 0.000003124 -0.000000400 0.000000249 -0.000002548 0.000002889 -0.000000041 0.000000549 -0.000000362 0.000001336 0.000001577 -0.000001443 0.000001280 -0.000001467 -0.000000054 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.2784,.9419,.4203;-1.5385,-.0935,-.2661;-1.0723,.9062,.5393;-.5661,-.7026,-.8684;.5405,-.0592,-.4298;1.3033,1.9909,1.0775;.734,2.5369,2.0215;2.2853,1.356,1.4676;-2.5913,-.3462,-.3711;-1.8705,1.8506,1.2947;-1.5734,1.8371,2.3497;-1.7158,2.8614,.8972;-2.9274,1.5717,1.2011;1.8389,-.4236,-.9508;1.9716,.0021,-1.9546;2.6014,-.0199,-.2751;1.9072,-1.5168,-.9991;1.7429,3.0894,-.0894;.6145,3.8248,-.7027;2.3232,2.5885,-.8877;2.4233,3.8157,.3821;.1345,4.6617,-.1679;-.2498,3.0505,-1.4354;-1.2989,3.7369,-2.0505;-.9281,4.4869,-2.7713;-1.9158,3.0021,-2.5859;-1.9346,4.2613,-1.3093; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C7H15BN3O)] 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 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:.2784,.9419,.4203;-1.5385,-.0935,-.2661;-1.0723,.9062,.5393;-.5661,-.7026,-.8684;.5405,-.0592,-.4298;1.3033,1.9909,1.0775;.734,2.5369,2.0215;2.2853,1.356,1.4676;-2.5913,-.3462,-.3711;-1.8705,1.8506,1.2947;-1.5734,1.8371,2.3497;-1.7158,2.8614,.8972;-2.9274,1.5717,1.2011;1.8389,-.4236,-.9508;1.9716,.0021,-1.9546;2.6014,-.0199,-.2751;1.9072,-1.5168,-.9991;1.7429,3.0894,-.0894;.6145,3.8248,-.7027;2.3232,2.5885,-.8877;2.4233,3.8157,.3821;.1345,4.6617,-.1679;-.2498,3.0505,-1.4354;-1.2989,3.7369,-2.0505;-.9281,4.4869,-2.7713;-1.9158,3.0021,-2.5859;-1.9346,4.2613,-1.3093; chk=1tay_OMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 14 14 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 582 A 582 867 657 46 45 750.0761496696 27 27 27 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 -0.0204442145 0.000000 2.200949 0.000000 1.356395 1.365785 0.000000 2.253470 1.295873 2.196815 0.000000 1.339234 2.085673 2.114760 1.353058 0.000000 1.607122 3.771715 2.666433 3.812618 2.656474 0.000000 2.305553 4.161323 2.849403 4.531682 3.575779 1.230154 0.000000 2.301294 4.441615 3.512464 4.221955 2.940640 1.232681 2.026733 0.000000 3.243560 1.087819 2.169030 2.115630 3.145465 4.767461 5.009485 5.482653 0.000000 2.491577 2.515062 1.448972 3.591490 3.526159 3.184349 2.789828 4.188676 2.849557 0.000000 2.820096 3.251288 2.096465 4.221449 3.973651 3.149185 2.433443 3.987291 3.633972 1.096156 0.000000 2.808669 3.180570 2.089256 4.140175 3.921920 3.147254 2.714938 4.312765 3.558616 1.097162 1.783036 0.000000 3.359035 2.618111 2.078965 3.876946 4.164797 4.253194 3.874360 5.223896 2.502597 1.097011 1.795299 1.795432 0.000000 2.485914 3.461892 3.530447 2.422546 1.445755 3.198556 4.338196 3.035606 4.468690 4.896312 5.258108 5.180960 5.597267 0.000000 3.064352 3.896229 4.037598 2.848887 2.092069 3.687231 4.875048 3.693653 4.842395 5.360621 5.870333 5.468550 6.035034 1.098402 0.000000 2.608693 4.140618 3.875239 3.294157 2.067168 2.749175 3.911371 2.242799 5.203920 5.095222 5.269456 5.321142 5.939717 1.095891 1.793832 0.000000 3.273085 3.799515 4.137075 2.607206 2.077704 4.120802 5.189705 3.805327 4.690632 5.556255 5.880281 5.990912 6.144369 1.096386 1.795608 1.801916 0.000000 2.648833 4.574846 3.617596 4.507455 3.387499 1.661825 2.403927 2.392321 5.537856 4.062908 4.302918 3.603863 5.077405 3.618334 3.614214 3.230935 4.698029 0.000000 3.112116 4.492064 3.592506 4.681707 3.894266 2.647064 3.015633 3.687404 5.271060 3.749981 4.249084 2.986279 4.609265 4.428322 4.245257 4.348838 5.503823 1.479976 0.000000 2.933140 4.742538 4.049173 4.379422 3.224570 2.293325 3.315315 2.658582 5.747296 4.784811 5.121365 4.424198 5.741517 3.051438 2.819813 2.693716 4.127815 1.106739 2.117175 0.000000 3.586201 5.603346 4.550739 5.560116 4.383933 2.251188 2.678876 2.692116 6.560103 4.809530 4.874391 4.278792 5.859684 4.482155 4.495293 3.895505 5.532574 1.101275 2.109221 1.768731 0.000000 3.768773 5.041827 4.007535 5.454988 4.745536 3.170252 3.109269 4.269494 5.705263 3.749907 4.151327 2.792671 4.560376 5.420193 5.317810 5.292863 6.481322 2.250634 1.103065 3.099466 2.501408 0.000000 2.858100 3.593374 3.028876 3.808791 3.362377 3.138422 3.630681 4.210149 4.260609 3.394141 4.189445 2.761555 4.038249 4.082496 3.807418 4.347710 5.069823 2.404985 1.372371 2.670849 3.321795 2.085744 0.000000 4.050321 4.232407 3.843383 4.652279 4.518909 4.427759 4.706822 5.558128 4.600245 3.882710 4.800682 3.103120 4.232339 5.325967 4.965340 5.699001 6.243964 3.676690 2.342112 3.973774 4.447368 2.540489 1.396554 0.000000 4.920214 5.256212 4.878725 5.539170 5.320302 5.101196 5.434635 6.172213 5.646714 4.936626 5.801892 4.089044 5.317398 5.923140 5.402624 6.244916 6.871980 4.034773 2.663968 4.209796 4.650380 2.817262 2.075534 1.104284 0.000000 4.253979 3.886666 3.856337 4.300724 4.478116 4.980594 5.335391 6.065490 4.070918 4.048102 5.082798 3.491706 4.172582 5.339240 4.950816 5.905749 6.128179 4.430183 3.259733 4.585228 5.319716 3.578391 2.025288 1.098734 1.792945 0.000000 4.348243 4.495415 3.926516 5.167877 5.056264 4.619084 4.603199 5.827485 4.747614 3.549161 4.404047 2.622277 3.810684 6.026309 5.815093 6.322466 6.945676 4.047924 2.656382 4.594001 4.695868 2.396748 2.078632 1.108306 1.789202 1.793191 0.000000 C7H15BN3O(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 0 152.9054 AuxInfo=1/0/N:10,14,24,18,19,2,1,6,4,3,5,23/CRV:5.3,6.3,7.3,8.4,9.2/rA:27nC3C3NN2NB4HHHCHHHCHHHCC3HHHOCHHH/rB:;s1s2;s2;s1s4;s1;s6;s6;s2;s3;s10;s10;s10;s5;s14;s14;s14;s6;s18;s18;s18;s19;s19;s23;s24;s24;s24;/rC:-.7826,-.2004,.6309;-1.5068,1.6303,-.3532;-.7062,1.1538,.6456;-2.098,.6636,-.9819;-1.6478,-.4506,-.3602;.0369,-1.2486,1.5324;.4699,-.6472,2.5143;-.7467,-2.1365,1.8744;-1.6348,2.6874,-.5752;.1713,1.9327,1.4956;-.0474,1.7303,2.5505;1.2146,1.6602,1.2928;.0162,2.9971,1.2799;-2.0443,-1.7544,-.8432;-1.4715,-2.0086,-1.7452;-1.8355,-2.4865,-.055;-3.1154,-1.735,-1.0767;1.2673,-1.8779,.6095;2.2012,-.8723,.0555;.8532,-2.4813,-.2207;1.8348,-2.5732,1.2477;2.9793,-.4193,.6927;1.6482,-.0132,-.8608;2.5266,.9177,-1.4195;3.3471,.4244,-1.97;1.9553,1.5451,-2.1175;2.9787,1.5692,-.6452; 1.1417582 0.8259878 0.6964891 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= 653 652 652 652 653 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -539.775971388105 -539.844898581836 -0.068927193731 -540.058331090479 -0.213432508643 -540.058850899809 -0.000519809330 -540.058903722380 -0.000052822571 -540.058913615336 -0.000009892956 -540.058914245735 -0.000000630398 -540.058914413106 -0.000000167372 -540.058914442510 -0.000000029404 -540.058914448872 -0.000000006362 -540.058914450153 -0.000000001281 -540.058914450358 -0.000000000205 -540.058914450398 -0.000000000041 -540.058914450 13 0.7543 5.371591470152e+02 -2.756558999984e+03 9.292852330635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571986448 LenY= 1571554142 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C N N N B H H H C H H H C H H H C C H H H O C H H H 13 13 14 14 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 17 13 1 1 1 -0.00316 -0.00027 0.00126 0.00014 0.00105 0.03890 -0.00061 0.00084 0.00001 0.00022 0.00004 0.00015 0.00005 0.00011 0.00016 -0.00001 0.00014 -0.02347 0.14903 0.01024 0.00249 -0.00413 0.02077 0.00339 0.00118 -0.00046 0.00155 -3.55567 -0.30342 0.40624 0.04544 0.33777 55.79833 -2.73872 3.74830 0.03797 0.24873 0.18786 0.66149 0.20624 0.12881 0.69885 -0.02409 0.61650 -26.38658 167.53601 45.78006 11.14777 -18.46861 -12.58975 3.80810 5.25637 -2.04862 6.94053 -1.26875 -0.10827 0.14495 0.01622 0.12053 19.91023 -0.97724 1.33749 0.01355 0.08875 0.06703 0.23604 0.07359 0.04596 0.24937 -0.00860 0.21998 -9.41539 59.78101 16.33546 3.97780 -6.59006 -4.49233 1.35883 1.87560 -0.73100 2.47655 -1.18604 -0.10121 0.13551 0.01516 0.11267 18.61232 -0.91354 1.25030 0.01267 0.08297 0.06266 0.22065 0.06879 0.04297 0.23311 -0.00803 0.20564 -8.80161 55.88400 15.27058 3.71850 -6.16046 -4.19949 1.27025 1.75334 -0.68334 2.31511 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 0.003878 0.000806 0.010269 0.003177 0.011800 0.024618 -0.002301 0.003119 0.000560 0.000852 -0.000478 -0.002817 -0.000599 0.002535 0.002055 0.002536 0.001526 0.023219 -0.015600 0.004783 -0.008192 0.029671 -0.106425 -0.007577 -0.002518 -0.005095 -0.003836 -0.002758 0.000672 -0.011601 -0.003007 -0.011334 -0.017891 -0.003868 -0.000486 0.000363 0.001024 0.000269 0.004819 0.001707 -0.001233 -0.001390 -0.001034 -0.000795 -0.019821 -0.075385 0.004101 0.006218 -0.028837 0.130971 0.014632 -0.000529 0.004107 0.009519 -0.001120 -0.001477 0.001332 -0.000170 -0.000465 -0.006727 0.006169 -0.002633 -0.000922 -0.001876 0.000208 -0.002002 -0.001108 -0.001303 -0.000664 -0.001502 -0.000731 -0.003398 0.090985 -0.008885 0.001974 -0.000834 -0.024546 -0.007055 0.003047 0.000988 -0.005683 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 -0.000883 -0.001989 -0.003128 -0.001363 -0.001413 -0.017180 -0.000517 0.003227 -0.001479 -0.003188 -0.001501 -0.004022 -0.001503 0.000586 0.001158 0.001749 0.000498 0.002578 -0.458005 0.013468 0.003776 0.017162 -0.278450 0.006262 0.004890 -0.000232 0.005466 -0.002115 0.001636 -0.018408 -0.002367 -0.012901 -0.029580 -0.005436 -0.004815 0.000255 -0.001688 -0.001490 -0.001793 -0.000580 0.001037 0.001814 0.000395 0.000608 -0.035080 -0.547724 0.002985 -0.003890 0.027480 -0.252279 -0.000780 -0.006520 -0.000577 -0.001177 -0.000888 -0.000378 0.000196 0.000297 0.000179 0.010193 0.004494 -0.002028 -0.000225 0.002194 0.001947 0.004823 0.001082 0.000285 0.000611 0.000212 0.000131 0.000390 0.520492 0.001596 -0.012383 0.046626 0.352656 -0.010340 -0.009719 -0.007144 -0.003102 0.2427 0.8255 0.5095 0.2369 -0.5597 0.7941 0.9407 -0.072 -0.3314 -0.0036 -0.0011 0.0047 -0.478 -0.151 0.629 -0.171 -0.054 0.225 -0.16 -0.05 0.21 1 C 13 -0.5483 -0.2501 0.798 0.4173 0.7451 0.5202 0.7247 -0.6183 0.3041 -0.0025 -7.0E-4 0.0032 -0.333 -0.095 0.428 -0.119 -0.034 0.153 -0.111 -0.032 0.143 2 C 13 0.5385 0.5656 0.6246 -0.3031 0.8217 -0.4827 0.7862 -0.0706 -0.614 -0.0144 -0.0106 0.0249 -0.554 -0.407 0.961 -0.198 -0.145 0.343 -0.185 -0.136 0.321 3 N 14 0.2344 0.9684 0.085 0.4146 -0.1787 0.8923 0.8793 -0.1739 -0.4434 -0.0033 -0.0013 0.0046 -0.128 -0.051 0.179 -0.046 -0.018 0.064 -0.043 -0.017 0.06 4 N 14 0.1428 0.9782 0.1509 0.5151 -0.2037 0.8325 0.8451 -0.0411 -0.533 -0.0115 -0.0085 0.02 -0.444 -0.328 0.772 -0.158 -0.117 0.275 -0.148 -0.109 0.257 5 N 14 0.5519 0.1762 0.8151 0.1481 0.9412 -0.3038 0.8207 -0.2884 -0.4933 -0.0246 -0.0239 0.0484 -4.204 -4.089 8.293 -1.5 -1.459 2.959 -1.402 -1.364 2.766 6 B 11 -0.527 0.7044 -0.4754 0.7535 0.646 0.1218 -0.393 0.2941 0.8713 -0.0065 -0.0036 0.0101 -3.476 -1.933 5.409 -1.24 -0.69 1.93 -1.159 -0.645 1.804 7 H 1 0.4789 0.0474 0.8766 -0.3935 0.9042 0.1661 0.7847 0.4245 -0.4517 -0.0054 -0.0023 0.0076 -2.867 -1.208 4.074 -1.023 -0.431 1.454 -0.956 -0.403 1.359 8 H 1 0.6875 0.7071 -0.1654 0.0301 0.1999 0.9794 0.7256 -0.6783 0.1161 -0.001 -0.001 0.002 -0.546 -0.512 1.058 -0.195 -0.183 0.378 -0.182 -0.171 0.353 9 H 1 -0.016 -0.4832 0.8753 0.7693 0.5533 0.3195 -0.6387 0.6785 0.3629 -0.0031 -0.0021 0.0052 -0.41 -0.287 0.698 -0.146 -0.103 0.249 -0.137 -0.096 0.233 10 C 13 0.1054 -0.6557 0.7476 0.8691 0.4261 0.2512 -0.4833 0.6233 0.6148 -0.0017 -0.0016 0.0034 -0.912 -0.877 1.79 -0.326 -0.313 0.639 -0.304 -0.293 0.597 11 H 1 0.6353 0.5447 -0.5474 0.6884 -0.0783 0.7211 -0.3499 0.835 0.4247 -0.0047 -0.0042 0.009 -2.518 -2.261 4.779 -0.899 -0.807 1.705 -0.84 -0.754 1.594 12 H 1 0.3425 -0.1522 0.9271 0.8379 0.496 -0.2281 -0.4251 0.8549 0.2974 -0.0015 -0.0013 0.0028 -0.8 -0.71 1.51 -0.285 -0.253 0.539 -0.267 -0.237 0.504 13 H 1 -0.1673 -0.4041 0.8993 -0.2372 0.9018 0.3612 0.957 0.1529 0.2467 -0.0016 -0.0013 0.0029 -0.218 -0.171 0.389 -0.078 -0.061 0.139 -0.073 -0.057 0.13 14 C 13 -0.1717 0.9534 -0.2479 -0.4787 0.1392 0.8669 0.861 0.2675 0.4325 -0.0018 -0.0016 0.0033 -0.938 -0.837 1.774 -0.335 -0.299 0.633 -0.313 -0.279 0.592 15 H 1 -0.352 0.9118 -0.2116 -0.1643 0.1624 0.973 0.9215 0.3773 0.0926 -0.0018 -0.0015 0.0033 -0.938 -0.818 1.756 -0.335 -0.292 0.627 -0.313 -0.273 0.586 16 H 1 -0.1022 0.9298 -0.3536 -0.2926 0.3116 0.904 0.9508 0.1959 0.2402 -9.0E-4 -9.0E-4 0.0018 -0.48 -0.471 0.951 -0.171 -0.168 0.339 -0.16 -0.157 0.317 17 H 1 0.5592 -0.2145 0.8008 0.0991 0.9763 0.1923 0.8231 0.0282 -0.5672 -0.028 -0.0195 0.0475 -3.758 -2.614 6.372 -1.341 -0.933 2.274 -1.253 -0.872 2.125 18 C 13 0.2816 -0.5921 0.7551 0.775 0.6043 0.1849 -0.5658 0.5331 0.629 -0.5214 -0.5035 1.0248 -69.964 -67.558 137.522 -24.965 -24.106 49.071 -23.337 -22.535 45.872 19 C 13 -0.5227 0.412 0.7464 0.4662 -0.5949 0.6548 0.7138 0.6902 0.1189 -0.0101 -0.0082 0.0183 -5.385 -4.38 9.766 -1.922 -1.563 3.485 -1.796 -1.461 3.258 20 H 1 0.8827 0.1406 0.4484 -0.4236 0.6512 0.6297 0.2034 0.7458 -0.6343 -0.0096 -0.0082 0.0178 -5.104 -4.383 9.487 -1.821 -1.564 3.385 -1.703 -1.462 3.165 21 H 1 0.0318 0.7956 -0.605 0.7286 -0.4328 -0.5308 0.6842 0.4239 0.5935 -0.0636 -5.0E-4 0.0641 -33.935 -0.289 34.224 -12.109 -0.103 12.212 -11.32 -0.096 11.416 22 H 1 0.5864 -0.2401 0.7736 0.6641 0.6893 -0.2895 -0.4637 0.6836 0.5637 -0.3252 -0.2854 0.6107 23.533 20.654 -44.188 8.397 7.37 -15.767 7.85 6.89 -14.739 23 O 17 -0.4453 0.4132 0.7943 0.869 -0.0144 0.4946 0.2158 0.9105 -0.3526 -0.012 -0.0081 0.0201 -1.61 -1.09 2.7 -0.574 -0.389 0.963 -0.537 -0.364 0.901 24 C 13 0.1452 0.7208 0.6778 0.8945 -0.3883 0.2213 -0.4227 -0.5742 0.7011 -0.0087 -0.0063 0.0149 -4.633 -3.337 7.97 -1.653 -1.191 2.844 -1.546 -1.113 2.659 25 H 1 0.7966 0.3718 0.4767 -0.6044 0.5056 0.6156 0.0121 0.7785 -0.6275 -0.0055 -0.0043 0.0099 -2.961 -2.301 5.262 -1.056 -0.821 1.878 -0.988 -0.768 1.755 26 H 1 PT3424.800S 2025-06-19T21:56:05.000 -19.26823 -14.53847 -14.52506 -14.48486 -10.37621 -10.36178 -10.34571 -10.33229 -10.33075 -10.30525 -10.23518 -6.76074 -1.21895 -1.15723 -1.07433 -0.97696 -0.87667 -0.84266 -0.82049 -0.76572 -0.74357 -0.72888 -0.67031 -0.64760 -0.61545 -0.58273 -0.57938 -0.57302 -0.56024 -0.55498 -0.54585 -0.53430 -0.51892 -0.50158 -0.49869 -0.45888 -0.45044 -0.42827 -0.42603 -0.40726 -0.39790 -0.38238 -0.38100 -0.34272 -0.34079 -0.21713 0.05927 0.06677 0.10058 0.12255 0.12451 0.14131 0.14597 0.15660 0.16597 0.16726 0.17475 0.17523 0.18537 0.18917 0.19259 0.19717 0.20278 0.20567 0.22464 0.22748 0.24118 0.24576 0.24986 0.25195 0.26363 0.27393 0.28518 0.29712 0.30293 0.31179 0.31556 0.33564 0.33839 0.34334 0.34974 0.36071 0.37352 0.38387 0.38685 0.38903 0.40288 0.40703 0.41815 0.42183 0.42648 0.43320 0.43790 0.44585 0.45010 0.45550 0.46623 0.47422 0.47591 0.48872 0.49451 0.49854 0.50569 0.51307 0.51574 0.52167 0.52296 0.53164 0.53577 0.54433 0.55180 0.55400 0.55911 0.57038 0.57717 0.58849 0.59951 0.61146 0.61597 0.62254 0.62478 0.63029 0.63769 0.65429 0.67347 0.67806 0.69265 0.69932 0.70900 0.71864 0.72632 0.74071 0.75553 0.77056 0.77145 0.78423 0.79303 0.79528 0.81312 0.82338 0.82699 0.83778 0.84734 0.85578 0.87383 0.89170 0.90822 0.91309 0.92072 0.92940 0.93735 0.94899 0.95497 0.95939 0.96988 0.98190 0.99413 1.00075 1.01335 1.01812 1.02297 1.03565 1.05441 1.06008 1.07946 1.08633 1.09023 1.09795 1.10658 1.10871 1.11113 1.12093 1.13302 1.14376 1.15309 1.16824 1.17073 1.18122 1.18747 1.20402 1.21821 1.23269 1.24429 1.25021 1.25711 1.26522 1.27517 1.28881 1.29242 1.30216 1.31124 1.32512 1.33274 1.35048 1.36285 1.37522 1.37604 1.39970 1.40760 1.41801 1.42293 1.43203 1.44473 1.45986 1.46306 1.47636 1.48058 1.50131 1.50630 1.50994 1.51835 1.52282 1.53163 1.53843 1.54500 1.54725 1.55753 1.56193 1.57345 1.57677 1.58102 1.59311 1.59844 1.61337 1.62691 1.63936 1.64299 1.67348 1.67845 1.68879 1.71332 1.72029 1.72147 1.72487 1.74219 1.76614 1.78371 1.78621 1.79057 1.81496 1.83380 1.85499 1.86124 1.86759 1.90884 1.91840 1.92728 1.94887 1.95707 1.98770 1.99527 2.00815 2.04135 2.05055 2.05996 2.07604 2.08491 2.09983 2.10972 2.12681 2.15410 2.17093 2.18707 2.20896 2.23343 2.25190 2.25701 2.27089 2.29442 2.31446 2.31968 2.33081 2.35371 2.35974 2.39837 2.41883 2.42996 2.44269 2.46389 2.47786 2.48490 2.50925 2.51150 2.55054 2.57126 2.58770 2.59976 2.62506 2.63693 2.63928 2.65000 2.65558 2.66599 2.68998 2.70135 2.71193 2.72179 2.74303 2.77512 2.78276 2.80404 2.80723 2.82242 2.83137 2.84685 2.85418 2.85657 2.86758 2.87139 2.87798 2.88227 2.89332 2.92038 2.93444 2.95194 2.96086 2.96899 2.97648 2.99537 3.00035 3.00643 3.02045 3.02570 3.03956 3.04163 3.04394 3.05918 3.07435 3.07895 3.09647 3.10393 3.10949 3.12386 3.13894 3.14917 3.16347 3.17044 3.17336 3.18428 3.19489 3.21040 3.22812 3.23005 3.25126 3.25534 3.26290 3.27639 3.28748 3.29337 3.30166 3.32210 3.32454 3.34349 3.35183 3.37061 3.37972 3.38415 3.39949 3.41497 3.42141 3.42417 3.43542 3.44147 3.46311 3.47265 3.48397 3.48516 3.49284 3.52210 3.52435 3.53513 3.54724 3.55163 3.56560 3.57585 3.57979 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2.58965 2.60148 2.62590 2.63889 2.64020 2.65055 2.65882 2.66690 2.69128 2.70252 2.71237 2.72342 2.74393 2.77684 2.78466 2.80713 2.80802 2.82354 2.83334 2.85090 2.85596 2.86365 2.86972 2.87274 2.87964 2.88292 2.89642 2.92325 2.93685 2.95467 2.96339 2.97226 2.98048 2.99645 3.00426 3.00721 3.02249 3.02869 3.04076 3.04308 3.04537 3.06486 3.07776 3.08477 3.10041 3.10795 3.11249 3.12563 3.14309 3.15309 3.16706 3.17402 3.17825 3.18941 3.20303 3.21253 3.23159 3.23346 3.25373 3.26153 3.26896 3.28143 3.29366 3.29761 3.30755 3.32571 3.32847 3.34587 3.35653 3.37242 3.38207 3.38752 3.40028 3.42257 3.42441 3.42793 3.43730 3.44535 3.46498 3.47655 3.48613 3.49090 3.49506 3.52461 3.52758 3.53669 3.54838 3.55282 3.57175 3.57785 3.58189 3.59731 3.60327 3.60666 3.62322 3.62473 3.63356 3.65233 3.65975 3.66853 3.69376 3.69735 3.70631 3.71643 3.72372 3.72849 3.73214 3.75953 3.76746 3.78593 3.79808 3.81222 3.82696 3.83996 3.84671 3.85799 3.86627 3.88124 3.88686 3.90429 3.91413 3.92483 3.93734 3.94429 3.95265 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-540.0589145 S2=0.754255 S2-1=0. S2A=0.750013 RMSD=8.420e-09 Dipole=-1.7296203,-0.6266698,-0.3728933 Quadrupole=5.1679318,-1.3952986,-3.7726333,-4.4521583,-5.5044226,-1.274117 PG=C01 [X(C7H15B1N3O1)] 0 0.2783715602 0.9418953947 0.4202998538 0 -1.5385044441 -0.093451717 -0.2661372078 0 -1.0723215499 0.9061996512 0.5393059455 0 -0.5661071866 -0.7025705732 -0.8683875528 0 0.540452837 -0.0591805342 -0.4298217932 0 1.3033093727 1.9908921914 1.0775294159 0 0.7340408036 2.5369369636 2.0214820284 0 2.2852513547 1.3559845448 1.4676372168 0 -2.5913440528 -0.3461510413 -0.3711225832 0 -1.8705265101 1.8505541483 1.2946759955 0 -1.5733723996 1.8371059517 2.3497002199 0 -1.7157779238 2.861413239 0.8972082512 0 -2.927376208 1.5717339649 1.2010704628 0 1.8389154972 -0.4236287789 -0.9507643506 0 1.9715677419 0.0020811532 -1.954587748 0 2.6014494299 -0.0198604075 -0.2751237288 0 1.9072401105 -1.5168168266 -0.9990677765 0 1.7428978171 3.0893749499 -0.0894146027 0 0.6144675377 3.8248089953 -0.7026930231 0 2.3231773551 2.5884782566 -0.887693196 0 2.423319667 3.8156686671 0.3821044894 0 0.1344878665 4.6617001478 -0.1679172394 0 -0.2497557135 3.0504640076 -1.4354354037 0 -1.2989449969 3.7369370936 -2.0505133535 0 -0.9280713434 4.4868882325 -2.7712557309 0 -1.9158387165 3.0020921492 -2.5859215494 0 -1.934619926 4.2612670763 -1.3093400896