Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 64 65 312 (5D, 7F) def2SVP 84 84 C1[X(C10H12BN4O3)] C1[X(C10H12BN4O3)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 234.94299999999993 0 2 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.484,-.1692,.2493;.8618,-1.1739,.0666;.8843,-1.5218,-.9762;.6629,-2.0095,.7588;2.0856,-.4731,.4352;2.3011,-.2781,1.4889;-.3679,1.0207,-.7091;-.631,.1517,1.7313;-.8109,2.5193,1.17;-1.0274,3.658,1.5474;2.9929,.1766,-.4751;3.9426,.8749,-.1552;2.7144,-.0717,-1.7829;3.4984,.6214,-2.7159;3.4023,1.7119,-2.591;4.567,.3662,-2.6221;3.1319,.3318,-3.7096;-1.791,-1.0072,-.2923;-3.7616,-.8957,-1.4599;-4.0601,-1.3215,-.2205;-4.431,-.7567,-2.308;-5.0309,-1.6115,.1802;-2.4387,-.4116,-1.4729;-1.9098,-.5662,-2.3237;-2.9425,-1.1302,.6158;-2.8057,-1.8292,1.336;-.5347,2.196,-.265;-.4919,3.0897,-.9231;-.7865,1.3518,2.1032;-.9119,1.6302,3.1707; /usr/local/CompChem/Gaussian/g16/g16 Output=19_p_COOMe_neutro.log chk=19_p_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.6894 1.5323 1.5234 1.6444 1.0996 1.1032 1.4576 1.0931 1.4401 1.2674 1.266 1.2191 1.4967 1.4948 1.2215 1.3599 1.402 1.1018 1.1027 1.098 1.4723 1.4716 1.3441 1.0893 1.4088 1.0895 1.4089 1.0136 1.0129 1.1107 1.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 109.5016 107.8986 107.1267 116.8862 104.4742 110.5527 107.8791 103.8289 110.826 111.0439 112.0109 110.912 119.6752 125.8765 113.8676 119.4003 119.8236 122.1003 122.6275 115.2687 125.6073 113.3574 121.0282 115.7985 111.4102 111.7689 106.5721 107.6985 109.5454 109.8408 114.0548 117.4689 100.6255 128.4496 109.0197 121.7419 128.4157 109.1558 121.6418 105.471 112.4485 116.4405 105.4112 113.0035 115.8111 124.0971 122.2411 113.6612 123.9815 122.2784 113.7389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -59.7782 -177.6811 63.1807 172.0138 54.1109 -65.0273 52.9644 -64.9386 175.9232 -130.2255 -7.193 115.3139 130.8996 7.0456 -112.2547 -116.1242 126.5118 0.0 -117.364 126.5537 9.1897 73.6034 -97.0999 -165.8617 23.4351 -41.175 148.1218 172.2025 -8.7597 1.0315 -179.9307 1.6002 -178.0965 -1.2867 179.1209 -176.5034 3.2165 4.1608 -176.1193 176.3202 -4.0562 -4.3479 175.2757 175.0393 -5.8736 -59.079 61.465 -178.5254 -156.9435 75.1596 -30.2389 -158.1358 154.5957 -77.9816 30.197 157.6197 -0.0187 -169.844 169.8007 -0.0246 19.9006 145.3605 -169.4671 -44.0072 -19.8652 -145.5699 169.4914 43.7867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 312 A 534 330 1272.8827198740 30 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 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00326 0.00591 0.00776 0.01007 0.01068 0.01155 0.01239 0.01400 0.01519 0.01643 0.01718 0.02067 0.02196 0.02215 0.02421 0.02898 0.04531 0.04595 0.04836 0.05149 0.05670 0.05843 0.06628 0.07058 0.08051 0.09383 0.10246 0.10528 0.10676 0.12640 0.15843 0.15902 0.15982 0.15992 0.15999 0.16001 0.16007 0.16009 0.16036 0.16100 0.17302 0.18940 0.19245 0.21146 0.21837 0.22057 0.22339 0.22959 0.23337 0.24943 0.24981 0.25003 0.25070 0.27990 0.29008 0.29777 0.31977 0.32533 0.32543 0.32577 0.33318 0.33390 0.33480 0.33749 0.33905 0.34183 0.34471 0.34872 0.34891 0.36763 0.39551 0.40775 0.42278 0.45256 0.45345 0.45797 0.48821 0.52893 0.61063 0.72495 0.77483 0.94651 0.95658 -3.13363074e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.18433 2.86894 2.87189 3.05086 2.07826 2.08293 2.76747 2.06421 2.74073 2.39691 2.39722 2.28821 2.84277 2.84541 2.29540 2.55221 2.66622 2.07992 2.07980 2.07206 2.52483 2.52548 2.57071 2.05061 2.60837 2.05061 2.60936 1.92142 1.92028 2.08882 2.08896 1.90379 1.88900 1.86254 2.07536 1.85490 1.86730 1.88444 1.86185 1.92959 1.91621 1.93945 1.93018 2.10363 2.18133 1.99230 2.05110 2.04839 2.13305 2.12969 2.01793 2.17414 1.97362 2.13542 2.02255 1.93790 1.94240 1.85776 1.88652 1.91861 1.92093 2.21185 2.22653 1.84452 2.28261 1.85332 2.14725 2.28295 1.85317 2.14706 1.93717 2.09869 2.24601 1.93660 2.10433 2.24093 2.15317 2.13400 1.99536 2.15486 2.13400 1.99389 -0.95955 -3.01822 1.16542 3.04196 0.98330 -1.11624 1.03759 -1.02107 -3.12062 -1.82750 0.34880 2.45359 1.83742 -0.34604 -2.44451 -1.55701 1.55490 0.47300 -2.69828 2.70720 -0.46408 1.40877 -1.60912 -2.78219 0.48310 -0.64939 2.61591 3.02567 -0.11899 0.00082 3.13935 -0.09045 3.09209 0.08571 -3.08940 3.05592 -0.12367 -0.16039 2.94320 -3.05318 0.11949 0.16297 -2.94754 3.08102 -0.06356 -1.03799 1.06438 -3.12573 3.11653 -0.07537 -0.00062 3.09066 -3.11640 0.07595 0.00048 -3.09036 -0.00038 -3.13814 3.13754 -0.00022 0.00053 -3.08537 3.13881 0.05290 -0.00016 3.08567 -3.13829 -0.05246 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00006 -0.00000 -0.00004 0.00008 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00008 0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00000 0.00002 -0.00003 0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00007 0.00005 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00018 -0.00008 -0.00014 0.00012 0.00006 0.00015 -0.00013 -0.00014 -0.00017 -0.00018 -0.00020 -0.00021 -0.00019 -0.00008 -0.00017 -0.00007 -0.00024 -0.00013 0.00008 0.00003 0.00018 0.00012 0.00014 0.00018 -0.00010 -0.00029 -0.00003 -0.00007 -0.00016 -0.00021 0.00001 0.00018 0.00015 0.00032 0.00002 -0.00004 0.00004 0.00004 0.00004 0.00010 -0.00002 0.00011 -0.00001 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 -0.00011 0.00018 0.00008 -0.00012 0.00002 0.00005 0.00019 -0.00001 -0.00007 -0.00010 -0.00016 -0.00006 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00006 0.00003 -0.00004 -0.00005 0.00004 -0.00003 0.00004 -0.00004 0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00005 -0.00008 0.00000 -0.00001 -0.00005 -0.00009 -0.00011 -0.00014 0.00020 0.00021 0.00020 -0.00020 -0.00016 -0.00011 -0.00004 -0.00007 -0.00008 -0.00012 -0.00014 -0.00017 -0.00001 -0.00004 -0.00008 -0.00011 -0.00005 -0.00008 0.00026 0.00026 0.00023 0.00022 -0.00012 -0.00013 0.00003 0.00019 -0.00025 -0.00024 -0.00001 -0.00000 0.00030 0.00015 0.00006 -0.00008 0.00009 0.00008 0.00005 0.00005 0.00005 -0.00011 -0.00004 -0.00009 -0.00001 0.00006 -0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00008 0.00011 0.00002 0.00005 -0.00003 0.00003 0.00011 -0.00002 0.00006 -0.00012 0.00002 -0.00006 0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00012 0.00004 -0.00003 -0.00011 0.00003 -0.00002 0.00008 -0.00001 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 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2.60838 2.05061 2.60938 1.92143 1.92027 2.08882 2.08896 1.90374 1.88913 1.86258 2.07533 1.85479 1.86733 1.88441 1.86193 1.92957 1.91619 1.93943 1.93020 2.10366 2.18131 1.99229 2.05110 2.04841 2.13306 2.12971 2.01790 2.17416 1.97361 2.13542 2.02255 1.93790 1.94240 1.85775 1.88652 1.91862 1.92093 2.21172 2.22664 1.84453 2.28261 1.85332 2.14724 2.28296 1.85317 2.14705 1.93717 2.09865 2.24606 1.93659 2.10440 2.24087 2.15316 2.13399 1.99538 2.15485 2.13398 1.99392 -0.95953 -3.01820 1.16539 3.04196 0.98330 -1.11630 1.03748 -1.02119 -3.12079 -1.82748 0.34893 2.45364 1.83735 -0.34614 -2.44447 -1.55717 1.55469 0.47275 -2.69858 2.70687 -0.46446 1.40857 -1.60924 -2.78244 0.48292 -0.64968 2.61569 3.02601 -0.11871 0.00123 3.13969 -0.09043 3.09215 0.08564 -3.08950 3.05565 -0.12398 -0.16057 2.94299 -3.05288 0.11983 0.16318 -2.94730 3.08112 -0.06352 -1.03790 1.06448 -3.12564 3.11652 -0.07543 -0.00060 3.09064 -3.11639 0.07595 0.00045 -3.09040 -0.00036 -3.13827 3.13769 -0.00022 0.00052 -3.08533 3.13891 0.05306 -0.00014 3.08571 -3.13841 -0.05256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001123 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.538230e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.6851 1.5182 1.5197 1.6144 1.0998 1.1022 1.4645 1.0923 1.4503 1.2684 1.2686 1.2109 1.5043 1.5057 1.2147 1.3506 1.4109 1.1006 1.1006 1.0965 1.3361 1.3364 1.3604 1.0851 1.3803 1.0851 1.3808 1.0168 1.0162 1.1054 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 109.079 108.232 106.7159 118.9094 106.278 106.9885 107.9702 106.6762 110.5573 109.7908 111.1225 110.5914 120.5294 124.9811 114.1504 117.5193 117.3643 122.2147 122.0222 115.6191 124.5693 113.0802 122.3503 115.8838 111.0334 111.2915 106.4418 108.0894 109.9285 110.0611 126.7296 127.5708 105.6829 130.784 106.1874 123.0282 130.8036 106.1787 123.0174 110.9917 120.2463 128.687 110.9592 120.5695 128.3956 123.3678 122.2693 114.3257 123.4646 122.2689 114.2416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 -54.9784 -172.931 66.7738 174.2917 56.3391 -63.956 59.4495 -58.5031 -178.7983 -104.7083 19.985 140.5802 105.2766 -19.8266 -140.0602 -89.2099 89.0891 27.101 -154.6 155.1114 -26.5896 80.7164 -92.1958 -159.408 27.6798 -37.2072 149.8806 173.3581 -6.8177 0.047 179.8712 -5.1826 177.164 4.9107 -177.0098 175.0915 -7.0859 -9.1896 168.633 -174.9344 6.8465 9.3377 -168.8814 176.5294 -3.6419 -59.4724 60.9846 -179.0912 178.5641 -4.3186 -0.0356 177.0817 -178.5566 4.3515 0.0274 -177.0645 -0.0219 -179.8021 179.7677 -0.0125 0.0305 -176.7789 179.8405 3.0311 -0.0092 176.7957 -179.8107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203888996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 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1.089343 2.194111 0.000000 4.770674 5.910035 6.027848 5.736966 7.211424 7.566307 5.427988 4.987361 5.987557 6.757592 8.246641 9.317578 8.137182 9.280184 9.478504 10.192308 9.248670 3.329457 2.193945 1.089507 2.698439 0.000000 2.616381 3.720804 3.538548 4.141692 4.910501 5.590691 2.631188 3.721776 4.269032 5.260828 5.553665 6.641662 5.173560 6.153142 6.314749 7.141784 6.048724 1.472343 1.408766 2.241722 2.187695 3.300263 0.000000 2.968313 3.710127 3.245937 4.266642 4.856248 5.687823 2.739089 4.312016 4.788888 5.797263 5.292027 6.405452 4.681939 5.550973 5.786146 6.550403 5.305321 2.082055 2.069704 3.101202 2.528415 4.135563 1.013615 0.000000 2.664980 3.844001 4.163211 3.713860 5.074012 5.383669 3.607011 2.868910 4.262544 5.240490 6.174629 7.212395 6.234910 7.460109 7.656144 8.313555 7.598979 1.471638 2.243770 1.408950 3.302084 2.186955 2.265516 3.166204 0.000000 3.054045 3.935959 4.365472 3.520973 5.155118 5.339412 4.271764 2.968151 4.787086 5.772114 6.397416 7.421276 6.579343 7.884507 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3.08121 3.11490 3.13549 3.18691 3.19840 3.23023 3.23398 3.25492 3.26801 3.27950 3.30103 3.33373 3.33975 3.49810 3.50177 3.56221 3.57703 3.74071 3.74335 3.78662 2-A. -9.8528 -7.6719 -0.8513 12.5163 -88.0804 -108.7725 -98.5067 10.6461 -7.2771 7.6190 10.3728 -10.3193 -0.0535 10.6461 -7.2771 7.6190 -163.2856 -66.8692 -15.0112 -2.9536 -71.0610 -20.1013 -8.0589 -19.2707 3.7474 -7.5971 -3493.1533 -1783.4393 -736.4603 31.2823 -163.7708 57.4730 133.6008 -16.9096 9.2469 -840.3086 -663.0868 -375.9282 36.1125 -0.5759 37.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 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1.085134 2.226342 0.000000 4.778913 5.471041 5.560906 5.068938 6.862866 7.247613 5.717053 5.069991 7.096165 8.235921 7.983923 9.103684 7.845701 9.084368 9.481964 9.874644 9.029287 3.264914 2.226513 1.085134 2.778281 0.000000 2.640365 3.478912 3.244278 3.766561 4.805308 5.543909 2.924391 3.774669 5.011204 6.178816 5.509159 6.659332 5.057853 6.120556 6.458314 7.031060 5.959586 1.336083 1.380291 2.191510 2.171515 3.260803 0.000000 2.845408 3.607768 3.182814 4.144781 4.786678 5.645536 2.613079 4.171839 4.934787 6.045589 5.226749 6.355886 4.578737 5.479469 5.788476 6.443691 5.206232 2.046350 2.166454 3.184894 2.610267 4.235997 1.016774 0.000000 2.650206 3.487631 3.795865 3.224420 4.803655 5.170205 3.766285 2.955876 5.026048 6.194063 5.945621 7.019844 5.954489 7.239171 7.559956 8.026346 7.346157 1.336424 2.191803 1.380813 3.261078 2.171880 2.129901 3.092950 0.000000 2.867459 3.628142 4.179191 3.174317 4.788653 4.938934 4.178441 2.658536 4.968228 6.079944 6.064971 7.053169 6.292379 7.629036 7.913831 8.353765 7.865731 2.049382 3.183667 2.163835 4.234381 2.606078 3.093815 4.007609 1.016167 0.000000 2.386030 3.429331 3.788373 4.347623 3.439669 3.919731 1.268388 2.877827 1.504329 2.381451 3.515208 4.116639 3.584432 4.292036 3.936613 5.236589 4.678100 3.591292 5.401791 5.719984 6.164170 6.724691 4.104681 3.782659 4.731332 4.976975 0.000000 3.428363 4.354906 4.550006 5.342478 4.242525 4.764636 2.080312 3.971319 2.203344 2.608236 3.973646 4.405635 3.857249 4.206064 3.634326 5.187994 4.507128 4.501711 6.086110 6.562734 6.725156 7.585302 4.788041 4.278934 5.688639 6.009169 1.105356 0.000000 2.385607 3.420234 4.345068 3.775530 3.401686 3.209138 2.875001 1.268556 1.505724 2.380532 4.246504 4.738779 4.939674 5.998585 5.799534 6.705562 6.609561 3.598441 5.731199 5.427304 6.733069 6.197235 4.730822 4.959142 4.131308 3.826204 2.547355 3.514963 0.000000 3.428503 4.341804 5.335164 4.534868 4.187246 3.739994 3.968668 2.080519 2.203631 2.604558 5.049603 5.368582 5.888317 6.912757 6.655159 7.547744 7.595318 4.513546 6.585475 6.124532 7.606438 6.774167 5.695678 5.997794 4.823287 4.330704 3.514451 4.369741 1.105428 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7038,.2505,.2201;.0307,-.8668,1.2455;-.0211,-1.8543,.7642;-.5573,-.8747,2.1778;1.4181,-.4831,1.5149;1.648,.2769,2.265;-.0439,.1796,-1.1453;-.7632,1.5882,.9388;.9883,2.3264,-.6008;1.8194,3.1626,-.877;2.5677,-.9315,.7527;3.7003,-.5211,.9082;2.2597,-1.8724,-.1659;3.321,-2.2961,-.9933;3.74,-1.4519,-1.5618;4.133,-2.7467,-.4026;2.9003,-3.0384,-1.6821;-2.2274,-.2414,.0124;-4.031,-1.2991,-.7877;-4.4252,-.5671,.2891;-4.5967,-1.9449,-1.4513;-5.4017,-.4496,.7476;-2.6763,-1.0758,-.9296;-2.0477,-1.4195,-1.6512;-3.2929,.0702,.7564;-3.213,.7352,1.5207;.7555,1.1131,-1.4591;1.3135,1.1164,-2.4132;.0534,2.4857,.5687;.1138,3.4705,1.0672; 0.6354447 0.2994280 0.2460408 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= 328 328 328 328 328 MxSgAt= 30 MxSgA2= 30. 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= 329 329 329 329 329 MxSgAt= 30 MxSgA2= 30. 1 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.05389 -0.03019 0.00351 0.01126 0.14232 -0.01096 -0.00552 -0.00646 -0.00095 0.00162 -0.05100 0.06688 -0.00020 -0.00202 0.00108 0.00100 0.00001 -0.00559 0.00059 0.00092 -0.00002 -0.00003 0.00971 -0.00005 0.01200 -0.00002 0.00250 -0.00009 0.00249 -0.00014 77.30343 -33.94186 15.66741 50.33598 160.00029 -49.00972 -1.78429 -2.08712 -1.06394 -0.98072 -57.33325 -40.54022 0.12385 -2.27262 4.83608 4.46837 0.06074 -6.28697 0.66019 1.03397 -0.10206 -0.13551 3.13777 -0.20248 3.87646 -0.10680 2.80588 -0.38792 2.79550 -0.60630 27.58379 -12.11130 5.59052 17.96113 57.09208 -17.48789 -0.63668 -0.74473 -0.37964 -0.34994 -20.45793 -14.46576 0.04419 -0.81093 1.72563 1.59443 0.02167 -2.24335 0.23557 0.36895 -0.03642 -0.04835 1.11964 -0.07225 1.38322 -0.03811 1.00121 -0.13842 0.99750 -0.21634 25.78565 -11.32179 5.22609 16.79028 53.37035 -16.34788 -0.59518 -0.69619 -0.35489 -0.32713 -19.12431 -13.52276 0.04131 -0.75806 1.61314 1.49049 0.02026 -2.09711 0.22022 0.34490 -0.03404 -0.04520 1.04665 -0.06754 1.29305 -0.03562 0.93594 -0.12940 0.93248 -0.20224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.031284 0.007788 -0.002469 0.006086 -0.202840 -0.045641 -0.001141 0.007310 -0.000669 0.016618 0.024485 -0.105323 -0.007956 -0.001674 -0.001528 0.000784 -0.001094 0.002957 0.000473 -0.000210 0.000408 0.001011 -0.005270 0.000456 -0.002712 0.001625 -0.000675 -0.000652 0.004525 0.000365 -0.014386 -0.000752 0.006217 -0.004558 0.075756 0.027758 0.000483 -0.001228 0.001380 -0.008099 -0.012137 0.036193 -0.003621 -0.000696 -0.001999 -0.000452 -0.000211 0.002936 0.000501 0.002422 -0.000321 -0.000420 0.011072 -0.000087 0.007530 -0.001402 -0.000399 -0.000840 0.000162 0.001085 -0.016898 -0.007036 -0.003748 -0.001528 0.127084 0.017882 0.000658 -0.006081 -0.000711 -0.008519 -0.012348 0.069131 0.011576 0.002371 0.003527 -0.000332 0.001305 -0.005892 -0.000974 -0.002212 -0.000087 -0.000591 -0.005802 -0.000369 -0.004818 -0.000223 0.001074 0.001493 -0.004688 -0.001450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.031131 -0.013069 0.007364 0.005772 -0.340628 -0.011179 0.010015 0.001254 -0.002959 0.002112 0.010841 -0.326813 -0.050164 -0.001653 -0.000085 -0.002067 -0.000833 0.013934 0.002145 0.001788 0.000487 0.000242 0.004413 0.000622 0.006608 0.000473 0.000179 -0.000495 -0.000797 -0.001894 0.032996 0.024614 0.003193 -0.009168 0.355933 0.015624 0.011946 -0.007041 0.000785 0.005210 -0.022800 0.340368 0.044445 -0.001439 -0.002359 -0.002570 -0.001353 -0.003470 -0.000096 -0.000064 0.000538 -0.000027 -0.000324 0.001227 -0.002428 -0.000626 0.002207 0.001218 0.001133 -0.000197 -0.018018 -0.023445 0.005816 -0.002928 -0.527349 0.036066 0.005931 -0.002122 -0.002278 -0.000485 0.013828 -0.423868 -0.047272 0.002064 0.001363 0.002451 0.002224 0.004839 -0.000196 -0.000349 0.000295 0.000037 -0.005227 0.001331 -0.005534 -0.000407 -0.002751 -0.001523 0.000388 0.000539 -0.2566 0.3934 0.8828 0.5313 0.8204 -0.2112 0.8074 -0.4149 0.4195 -0.0345 -0.0299 0.0644 -5.91 -5.121 11.03 -2.109 -1.827 3.936 -1.971 -1.708 3.679 1 B 11 -0.3522 0.4698 0.8095 0.6917 0.7133 -0.113 0.6305 -0.5201 0.5762 -0.0314 -0.0097 0.0411 -4.207 -1.303 5.51 -1.501 -0.465 1.966 -1.403 -0.435 1.838 2 C 13 0.7774 -0.5662 0.274 -0.4296 -0.1597 0.8888 0.4595 0.8086 0.3674 -0.0067 -0.0063 0.013 -3.579 -3.381 6.96 -1.277 -1.206 2.483 -1.194 -1.128 2.322 3 H 1 0.6075 -0.4616 0.6464 0.0305 0.8267 0.5618 0.7937 0.3216 -0.5163 -0.0081 -0.0063 0.0144 -4.297 -3.38 7.677 -1.533 -1.206 2.739 -1.433 -1.127 2.561 4 H 1 0.8895 0.4264 -0.1642 -0.1772 0.6531 0.7363 0.4212 -0.6258 0.6565 -0.4318 -0.4263 0.8582 -57.945 -57.211 115.156 -20.676 -20.414 41.091 -19.328 -19.084 38.412 5 C 13 0.9062 0.2667 -0.3281 0.4224 -0.605 0.6749 0.0185 0.7502 0.6609 -0.0546 -0.0047 0.0593 -29.126 -2.491 31.617 -10.393 -0.889 11.282 -9.715 -0.831 10.546 6 H 1 0.783 -0.3419 -0.5196 -0.0757 0.7768 -0.6252 0.6174 0.5288 0.5824 -0.0134 -0.0053 0.0187 -0.518 -0.203 0.721 -0.185 -0.072 0.257 -0.173 -0.068 0.241 7 N 14 0.371 0.1803 0.911 -0.2237 0.9694 -0.1008 0.9013 0.1664 -0.4 -0.0094 -0.0013 0.0107 -0.361 -0.05 0.411 -0.129 -0.018 0.147 -0.121 -0.017 0.137 8 N 14 0.6571 0.64 0.3982 -0.5658 0.0697 0.8216 -0.4981 0.7652 -0.4079 -0.0031 -0.0014 0.0045 -0.413 -0.194 0.607 -0.147 -0.069 0.216 -0.138 -0.065 0.202 9 C 13 -0.2058 0.4497 0.8692 0.0202 0.8899 -0.4556 0.9784 0.0762 0.1922 -0.01 -0.0078 0.0178 0.724 0.565 -1.288 0.258 0.201 -0.46 0.241 0.188 -0.43 10 O 17 0.3763 -0.5901 0.7142 0.1761 0.8024 0.5702 0.9096 0.0888 -0.4059 -0.0358 1.0E-4 0.0357 -4.802 0.009 4.793 -1.714 0.003 1.71 -1.602 0.003 1.599 11 C 13 -0.1099 0.6726 0.7318 0.8663 0.4258 -0.2612 0.4873 -0.6052 0.6295 -0.3716 -0.3686 0.7402 26.887 26.673 -53.56 9.594 9.518 -19.111 8.968 8.897 -17.866 12 O 17 0.7115 0.7023 0.0233 -0.4447 0.4244 0.7888 0.544 -0.5716 0.6143 -0.056 -0.0389 0.0949 4.053 2.816 -6.869 1.446 1.005 -2.451 1.352 0.939 -2.291 13 O 17 0.7903 0.6122 -0.0239 -0.5127 0.6395 -0.5729 -0.3354 0.4651 0.8193 -0.0029 -0.0012 0.0041 -0.391 -0.164 0.554 -0.139 -0.058 0.198 -0.13 -0.055 0.185 14 C 13 0.6943 -0.6047 0.3903 0.6292 0.7733 0.0789 -0.3495 0.1907 0.9173 -0.0028 -0.0019 0.0047 -1.484 -1.029 2.513 -0.529 -0.367 0.897 -0.495 -0.343 0.838 15 H 1 0.201 -0.6019 0.7728 0.7445 0.6066 0.2788 0.6366 -0.5194 -0.5701 -0.0029 -0.0019 0.0048 -1.552 -0.993 2.546 -0.554 -0.354 0.908 -0.518 -0.331 0.849 16 H 1 -0.4237 0.6454 -0.6356 0.8438 0.5364 -0.0178 -0.3294 0.5439 0.7718 -0.0019 -0.0016 0.0034 -0.99 -0.851 1.841 -0.353 -0.304 0.657 -0.33 -0.284 0.614 17 H 1 -0.5786 0.6027 -0.5495 -0.4186 0.3588 0.8343 0.7 0.7128 0.0447 -0.0149 -0.0021 0.0169 -1.993 -0.278 2.271 -0.711 -0.099 0.81 -0.665 -0.093 0.758 18 C 13 -0.7022 0.7047 0.1021 0.1126 -0.0317 0.9931 0.7031 0.7088 -0.0572 -0.0017 -0.001 0.0026 -0.223 -0.131 0.355 -0.08 -0.047 0.127 -0.075 -0.044 0.118 19 C 13 -0.0516 0.0941 0.9942 0.8919 -0.4435 0.0883 0.4492 0.8913 -0.061 -0.0022 -0.0011 0.0033 -0.301 -0.148 0.449 -0.107 -0.053 0.16 -0.1 -0.049 0.15 20 C 13 -0.3844 0.914 -0.1295 -0.5011 -0.0888 0.8608 0.7753 0.3958 0.4922 -6.0E-4 -4.0E-4 0.001 -0.303 -0.23 0.533 -0.108 -0.082 0.19 -0.101 -0.077 0.178 21 H 1 0.0562 -0.2689 0.9615 -0.1522 0.9495 0.2744 0.9867 0.1618 -0.0124 -6.0E-4 -4.0E-4 0.0011 -0.322 -0.239 0.561 -0.115 -0.085 0.2 -0.107 -0.08 0.187 22 H 1 -0.4861 0.3371 0.8062 0.8445 -0.056 0.5326 0.2247 0.9398 -0.2575 -0.0078 -0.0058 0.0136 -0.301 -0.222 0.523 -0.107 -0.079 0.187 -0.1 -0.074 0.174 23 N 14 -0.2945 -0.5337 0.7927 0.7264 -0.664 -0.1772 0.621 0.5237 0.5833 -0.0017 -4.0E-4 0.0021 -0.918 -0.22 1.138 -0.328 -0.078 0.406 -0.306 -0.073 0.38 24 H 1 -0.0748 0.3858 0.9195 0.9079 -0.3551 0.2229 0.4125 0.8515 -0.3237 -0.0069 -0.0059 0.0128 -0.268 -0.227 0.495 -0.096 -0.081 0.177 -0.089 -0.076 0.165 25 N 14 -0.094 0.9635 0.2507 0.3383 -0.2059 0.9182 0.9363 0.1711 -0.3066 -0.0016 -4.0E-4 0.0019 -0.829 -0.193 1.022 -0.296 -0.069 0.365 -0.277 -0.064 0.341 26 H 1 -0.5278 0.5862 0.6147 0.7666 0.6404 0.0476 0.3657 -0.4963 0.7873 -0.0034 -4.0E-4 0.0038 -0.462 -0.052 0.514 -0.165 -0.019 0.184 -0.154 -0.017 0.172 27 C 13 -0.1835 0.852 0.4903 0.9148 0.3306 -0.2319 0.3597 -0.406 0.8401 -0.0016 -0.0011 0.0028 -0.859 -0.608 1.467 -0.307 -0.217 0.524 -0.287 -0.203 0.489 28 H 1 -0.1272 -0.0962 0.9872 0.1471 0.9825 0.1147 0.9809 -0.1598 0.1108 -0.0049 1.0E-4 0.0048 -0.654 0.012 0.642 -0.233 0.004 0.229 -0.218 0.004 0.214 29 C 13 -3.87637488e+00 -3.01833906e+00 -3.34938663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 6 1 1 6 1 7 7 6 8 6 8 8 6 1 1 1 6 6 6 1 1 7 1 7 1 6 1 6 1 0.038685536 -0.008342478 0.000830014 -0.005996646 0.003969651 0.000544488 0.001534106 -0.000933202 0.000500052 0.001427352 -0.001167162 -0.001377358 0.002761151 0.002000186 0.004817487 0.000167076 -0.000550246 -0.000069829 -0.006663526 -0.002913761 -0.003449100 -0.013437871 -0.009324088 -0.002081451 0.000172659 0.011160697 0.001391463 0.001205021 -0.011959875 -0.003059318 0.009818282 0.004846398 -0.007707511 -0.007947630 -0.004536857 0.000995609 -0.003987229 -0.001376144 0.006603505 0.003318330 0.001920876 -0.003888673 -0.000126876 -0.000401477 0.000230746 -0.001028980 -0.000116789 0.000096610 0.000310693 -0.000018337 0.000423877 -0.090823915 0.112515181 0.017734853 0.004879559 0.026102282 -0.008289882 -0.004849447 0.015536721 0.023007598 0.001690724 -0.002057825 -0.000061703 0.001829701 -0.001845351 -0.000449972 0.007663405 -0.105271701 0.048518968 0.007380570 0.017859403 -0.006708069 0.043639229 -0.052626534 -0.088713392 0.002181864 0.007846017 0.017952535 0.002321684 0.002756102 -0.002555420 0.001216041 -0.003030730 0.000847690 0.001630881 0.001689318 0.005783084 0.001028254 -0.001730275 -0.001866900 0.112515181 0.024121313 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7583 0.7581 0.7583 0.7585 0.7587 0.7589 0.7591 0.7592 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 0.7591 open 1 1 1 -856.904722897760 -856.904723933102 -0.000001035342 -856.904723983047 -0.000000049945 -856.904723988220 -0.000000005174 -856.904723989818 -0.000000001598 -856.904723989958 -0.000000000141 -856.904723990023 -0.000000000065 -856.904723990033 -0.000000000010 -856.904723990041 -0.000000000009 -856.904723990 9 0.7591 8.488221381730e+02 -4.580274352395e+03 1.583342895137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 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. 0.7591 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.05526 -0.03630 0.00500 0.00909 0.14693 -0.01129 -0.00646 -0.00581 -0.00236 0.00757 -0.05178 0.06341 -0.00191 -0.00188 0.00093 0.00091 0.00002 -0.00503 -0.00009 0.00006 -0.00003 -0.00003 0.00263 -0.00010 0.00266 -0.00009 0.00352 -0.00021 0.00306 -0.00018 79.27007 -40.81019 22.33256 40.64184 165.17903 -50.46592 -2.08824 -1.87580 -2.65791 -4.58880 -58.21229 -38.43964 1.15724 -2.11637 4.15479 4.06260 0.07885 -5.65047 -0.10116 0.06848 -0.11251 -0.14482 0.84911 -0.43379 0.86000 -0.39515 3.95928 -0.92859 3.43911 -0.79276 28.28553 -14.56209 7.96881 14.50202 58.93998 -18.00750 -0.74514 -0.66933 -0.94841 -1.63740 -20.77159 -13.71622 0.41293 -0.75517 1.48253 1.44964 0.02814 -2.01623 -0.03610 0.02443 -0.04015 -0.05168 0.30298 -0.15479 0.30687 -0.14100 1.41277 -0.33134 1.22716 -0.28288 26.44165 -13.61281 7.44934 13.55666 55.09779 -16.83362 -0.69656 -0.62570 -0.88658 -1.53066 -19.41753 -12.82208 0.38601 -0.70595 1.38589 1.35514 0.02630 -1.88479 -0.03374 0.02284 -0.03753 -0.04831 0.28323 -0.14470 0.28686 -0.13181 1.32067 -0.30974 1.14716 -0.26444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.005499 0.001364 0.002400 0.011198 -0.416902 -0.051530 0.008790 0.015905 -0.002279 0.012253 0.032759 -0.311413 -0.040433 -0.002290 -0.000985 -0.000189 -0.001271 0.002512 0.000149 0.000117 0.000522 0.001042 -0.006120 0.000588 -0.004970 0.001663 0.003740 -0.001505 0.001333 -0.001309 0.005532 0.001678 0.000476 -0.006323 0.263603 0.027526 -0.014841 -0.005146 0.004153 -0.007575 -0.017445 0.214220 0.024862 0.000475 -0.001774 0.000944 0.000232 0.000339 0.000155 0.000830 -0.000332 -0.000521 0.007518 -0.000986 0.004792 -0.001147 -0.005033 -0.001661 0.001158 0.003083 -0.000033 -0.003042 -0.002876 -0.004875 0.153299 0.024004 0.006051 -0.010759 -0.001874 -0.004677 -0.015314 0.097193 0.015570 0.001815 0.002759 -0.000755 0.001038 -0.002851 -0.000304 -0.000947 -0.000191 -0.000522 -0.001398 0.000398 0.000178 -0.000516 0.001293 0.003167 -0.002491 -0.001774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.023943 0.001328 0.008622 0.001930 -0.115945 0.009164 0.009291 -0.005236 0.004071 -0.041730 -0.001178 -0.151227 -0.026110 -0.001355 -0.000557 -0.002330 -0.000719 0.005759 0.000543 0.000110 0.000424 -0.000026 -0.001655 0.000195 -0.001309 -0.000903 -0.005740 -0.000336 -0.005269 -0.001602 0.023768 0.007520 0.004760 -0.006789 0.105930 0.018257 0.012687 0.002696 -0.003952 0.044683 -0.013052 0.135119 0.015425 -0.001064 -0.002353 -0.001555 -0.000885 -0.002682 0.000517 0.000265 0.000582 -0.000090 0.003069 0.001245 0.001192 -0.000230 0.005996 -0.000112 0.006198 0.000182 -0.030919 -0.016889 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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)|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) 0 2-A -856.904724 0.759123 0. 0.750059 6.848E-9 6.301E-6 4.602249,-6.6773748,2.0751258,7.1434568,-2.0638412,-4.9429615 C01 [X(C10H12B1N4O3)] -3.5935399 -2.3579167 -1.5357523 0.000012416 -0.000024902 0.000017548 -0.000004120 0.000006072 -0.000002815 -0.000003454 0.000004648 0.000000748 0.000003608 -0.000004714 0.000000201 -0.000004381 -0.000001945 0.000000343 -0.000001371 0.000009483 -0.000000990 0.000001053 0.000003536 -0.000002515 -0.000003397 0.000010874 -0.000014627 -0.000009467 0.000016412 -0.000000611 0.000003817 -0.000007934 -0.000004325 0.000005941 0.000009627 0.000003665 0.000000706 -0.000006783 -0.000003388 -0.000005372 0.000000636 -0.000002963 0.000000626 0.000000261 -0.000002324 -0.000000604 -0.000001077 -0.000002217 -0.000000824 -0.000000907 -0.000001945 -0.000001668 -0.000001611 -0.000000991 -0.000015566 -0.000003698 0.000002699 -0.000000196 -0.000007118 0.000010522 -0.000005452 0.000006759 -0.000004394 0.000001536 -0.000003562 0.000001842 0.000002377 -0.000002650 0.000004127 0.000006043 0.000003496 0.000005125 0.000000344 -0.000000164 0.000001598 0.000011314 0.000008039 -0.000000131 0.000000125 -0.000004520 0.000000676 0.000005221 -0.000004787 -0.000004052 -0.000004023 -0.000000887 -0.000003954 0.000010849 -0.000004582 0.000004803 -0.000006083 0.000001996 -0.000001656 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7476,.0766,.184;.497,-1.0514,.0494;.5581,-1.3653,-1.0028;.2146,-1.9107,.6794;1.7647,-.475,.5027;2.0003,-.421,1.5679;-.5002,1.2079,-.7977;-.9318,.408,1.6557;.0794,2.5753,1.1427;.5664,3.6005,1.5645;2.7285,.1905,-.3527;3.7213,.7662,.0453;2.4179,.1081,-1.6645;3.2754,.8008,-2.5452;3.2963,1.8762,-2.3119;4.3053,.4177,-2.4838;2.8756,.6449,-3.5542;-2.0976,-.6608,-.306;-3.7335,-1.4559,-1.6112;-3.9784,-1.875,-.3404;-4.2846,-1.6222,-2.531;-4.7848,-2.4777,.0645;-2.5717,-.7128,-1.5541;-2.1057,-.2034,-2.3006;-2.9546,-1.3689,.4357;-2.8307,-1.4404,1.4418;-.0772,2.3082,-.3294;.1725,3.1682,-.9773;-.4996,1.5303,2.0592;-.5473,1.834,3.121; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7476,.0766,.184;.497,-1.0514,.0494;.5581,-1.3653,-1.0028;.2146,-1.9107,.6794;1.7647,-.475,.5027;2.0003,-.421,1.5679;-.5002,1.2079,-.7977;-.9318,.408,1.6557;.0794,2.5753,1.1427;.5664,3.6005,1.5645;2.7285,.1905,-.3527;3.7213,.7662,.0453;2.4179,.1081,-1.6645;3.2754,.8008,-2.5452;3.2963,1.8762,-2.3119;4.3053,.4177,-2.4838;2.8756,.6449,-3.5542;-2.0976,-.6608,-.306;-3.7335,-1.4559,-1.6112;-3.9784,-1.875,-.3404;-4.2846,-1.6222,-2.531;-4.7848,-2.4777,.0645;-2.5717,-.7128,-1.5541;-2.1057,-.2034,-2.3006;-2.9546,-1.3689,.4357;-2.8307,-1.4404,1.4418;-.0772,2.3082,-.3294;.1725,3.1682,-.9773;-.4996,1.5303,2.0592;-.5473,1.834,3.121; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_p_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 1.6851 1.5182 1.5197 1.6144 1.0998 1.1022 1.4645 1.0923 1.4503 1.2684 1.2686 1.2109 1.5043 1.5057 1.2147 1.3506 1.4109 1.1006 1.1006 1.0965 1.3361 1.3364 1.3604 1.0851 1.3803 1.0851 1.3808 1.0168 1.0162 1.1054 1.1054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 109.079 108.232 106.7159 118.9094 106.278 106.9885 107.9702 106.6762 110.5573 109.7908 111.1225 110.5914 120.5294 124.9811 114.1504 117.5193 117.3643 122.2147 122.0222 115.6191 124.5693 113.0802 122.3503 115.8838 111.0334 111.2915 106.4418 108.0894 109.9285 110.0611 126.7296 127.5708 105.6829 130.784 106.1874 123.0282 130.8036 106.1787 123.0174 110.9917 120.2463 128.687 110.9592 120.5695 128.3956 123.3678 122.2693 114.3257 123.4646 122.2689 114.2416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -54.9784 -172.931 66.7738 174.2917 56.3391 -63.956 59.4495 -58.5031 -178.7983 -104.7083 19.985 140.5802 105.2766 -19.8266 -140.0602 -89.2099 89.0891 27.101 -154.6 155.1114 -26.5896 80.7164 -92.1958 -159.408 27.6798 -37.2072 149.8806 173.3581 -6.8177 0.047 179.8712 -5.1826 177.164 4.9107 -177.0098 175.0915 -7.0859 -9.1896 168.633 -174.9344 6.8465 9.3377 -168.8814 176.5294 -3.6419 -59.4724 60.9846 -179.0912 178.5641 -4.3186 -0.0356 177.0817 -178.5566 4.3515 0.0274 -177.0645 -0.0219 -179.8021 179.7677 -0.0125 0.0305 -176.7789 179.8405 3.0311 -0.0092 176.7957 -179.8107 -3.0058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00250 0.00334 0.00450 0.00563 0.00835 0.00861 0.00980 0.01005 0.01053 0.01339 0.01430 0.01663 0.01810 0.02129 0.03065 0.03414 0.03619 0.03917 0.04111 0.04552 0.04781 0.05032 0.05737 0.06091 0.06655 0.07093 0.08110 0.08226 0.08455 0.09578 0.09664 0.10286 0.10541 0.10933 0.11326 0.11800 0.12826 0.13325 0.13842 0.14284 0.14895 0.15173 0.17767 0.18913 0.19058 0.19707 0.20486 0.21608 0.21896 0.22479 0.23778 0.24084 0.24151 0.25635 0.25673 0.27525 0.28672 0.29252 0.33159 0.33542 0.33624 0.34273 0.34299 0.34450 0.35348 0.35679 0.36772 0.36882 0.38474 0.38584 0.40363 0.41662 0.43232 0.46109 0.46988 0.47511 0.48684 0.49411 0.60845 0.67426 0.77510 0.86992 0.90384 Angle between quadratic step and forces= 62.99 degrees. 1 2 0.00069099 0.00000032 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.18433 2.86894 2.87189 3.05086 2.07826 2.08293 2.76747 2.06421 2.74073 2.39691 2.39722 2.28821 2.84277 2.84541 2.29540 2.55221 2.66622 2.07992 2.07980 2.07206 2.52483 2.52548 2.57071 2.05061 2.60837 2.05061 2.60936 1.92142 1.92028 2.08882 2.08896 1.90379 1.88900 1.86254 2.07536 1.85490 1.86730 1.88444 1.86185 1.92959 1.91621 1.93945 1.93018 2.10363 2.18133 1.99230 2.05110 2.04839 2.13305 2.12969 2.01793 2.17414 1.97362 2.13542 2.02255 1.93790 1.94240 1.85776 1.88652 1.91861 1.92093 2.21185 2.22653 1.84452 2.28261 1.85332 2.14725 2.28295 1.85317 2.14706 1.93717 2.09869 2.24601 1.93660 2.10433 2.24093 2.15317 2.13400 1.99536 2.15486 2.13400 1.99389 -0.95955 -3.01822 1.16542 3.04196 0.98330 -1.11624 1.03759 -1.02107 -3.12062 -1.82750 0.34880 2.45359 1.83742 -0.34604 -2.44451 -1.55701 1.55490 0.47300 -2.69828 2.70720 -0.46408 1.40877 -1.60912 -2.78219 0.48310 -0.64939 2.61591 3.02567 -0.11899 0.00082 3.13935 -0.09045 3.09209 0.08571 -3.08940 3.05592 -0.12367 -0.16039 2.94320 -3.05318 0.11949 0.16297 -2.94754 3.08102 -0.06356 -1.03799 1.06438 -3.12573 3.11653 -0.07537 -0.00062 3.09066 -3.11640 0.07595 0.00048 -3.09036 -0.00038 -3.13814 3.13754 -0.00022 0.00053 -3.08537 3.13881 0.05290 -0.00016 3.08567 -3.13829 -0.05246 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00009 -0.00009 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00010 0.00017 0.00009 -0.00006 -0.00022 0.00013 -0.00005 0.00009 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00006 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00029 0.00027 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00012 0.00012 -0.00002 0.00012 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00018 0.00018 0.00014 0.00020 0.00019 0.00016 -0.00008 -0.00008 -0.00011 0.00006 0.00016 0.00011 -0.00016 -0.00013 0.00010 -0.00038 -0.00039 -0.00055 -0.00056 -0.00068 -0.00069 -0.00047 -0.00075 -0.00053 -0.00081 -0.00057 -0.00085 0.00111 0.00101 0.00084 0.00074 0.00000 0.00005 -0.00006 -0.00012 -0.00033 -0.00037 -0.00019 -0.00023 0.00037 0.00043 0.00023 0.00029 0.00035 0.00025 0.00035 0.00036 0.00033 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 -0.00007 -0.00001 -0.00009 0.00005 -0.00007 0.00008 -0.00004 0.00003 0.00006 0.00006 0.00009 0.00003 0.00013 -0.00008 0.00002 -0.00015 0.00009 -0.00009 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00010 0.00017 0.00009 -0.00006 -0.00022 0.00013 -0.00005 0.00009 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00006 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00029 0.00027 0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00012 0.00012 -0.00002 0.00012 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00018 0.00018 0.00014 0.00020 0.00019 0.00016 -0.00008 -0.00008 -0.00011 0.00006 0.00016 0.00011 -0.00016 -0.00013 0.00010 -0.00038 -0.00039 -0.00055 -0.00056 -0.00068 -0.00069 -0.00047 -0.00075 -0.00053 -0.00081 -0.00057 -0.00085 0.00111 0.00101 0.00084 0.00074 0.00000 0.00005 -0.00006 -0.00012 -0.00033 -0.00037 -0.00019 -0.00023 0.00037 0.00043 0.00023 0.00029 0.00035 0.00025 0.00035 0.00036 0.00033 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 -0.00007 -0.00001 -0.00009 0.00005 -0.00007 0.00008 -0.00004 0.00003 0.00006 0.00006 0.00009 0.00003 0.00013 -0.00008 0.00002 3.18418 2.86903 2.87180 3.05087 2.07825 2.08295 2.76748 2.06421 2.74074 2.39690 2.39722 2.28820 2.84279 2.84542 2.29539 2.55222 2.66622 2.07991 2.07980 2.07206 2.52481 2.52546 2.57070 2.05061 2.60836 2.05061 2.60938 1.92145 1.92026 2.08882 2.08895 1.90369 1.88918 1.86263 2.07530 1.85468 1.86743 1.88439 1.86194 1.92960 1.91620 1.93945 1.93016 2.10363 2.18139 1.99227 2.05110 2.04843 2.13306 2.12971 2.01791 2.17415 1.97362 2.13542 2.02256 1.93792 1.94240 1.85775 1.88651 1.91863 1.92092 2.21156 2.22680 1.84453 2.28262 1.85332 2.14724 2.28297 1.85317 2.14704 1.93717 2.09857 2.24613 1.93659 2.10446 2.24082 2.15315 2.13399 1.99539 2.15485 2.13397 1.99392 -0.95938 -3.01804 1.16557 3.04216 0.98350 -1.11608 1.03751 -1.02115 -3.12073 -1.82745 0.34897 2.45370 1.83727 -0.34617 -2.44442 -1.55738 1.55451 0.47245 -2.69884 2.70652 -0.46477 1.40830 -1.60987 -2.78273 0.48229 -0.64996 2.61506 3.02678 -0.11799 0.00166 3.14008 -0.09045 3.09214 0.08565 -3.08953 3.05559 -0.12404 -0.16058 2.94297 -3.05281 0.11992 0.16320 -2.94725 3.08137 -0.06331 -1.03763 1.06474 -3.12540 3.11651 -0.07541 -0.00064 3.09063 -3.11639 0.07587 0.00047 -3.09045 -0.00033 -3.13820 3.13762 -0.00025 0.00057 -3.08531 3.13887 0.05299 -0.00013 3.08579 -3.13837 -0.05244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003196 0.000691 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.084726e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 312 A 312 534 330 65 64 1291.2261963364 30 30 30 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 -0.0216012414 0.000000 1.685076 0.000000 2.278701 1.099769 0.000000 2.262829 1.102240 1.801473 0.000000 2.591768 1.464479 2.124850 2.120158 0.000000 3.116626 2.227806 3.095219 2.489425 1.092332 0.000000 1.518177 2.610896 2.789944 3.523991 3.106961 3.808153 0.000000 1.519740 2.598367 3.525936 2.764716 3.062720 3.048262 2.616338 0.000000 2.801173 3.810906 4.512328 4.511895 3.543253 3.584496 2.443509 2.446012 0.000000 4.006307 4.892952 5.590244 5.592911 4.378757 4.269490 3.527344 3.527796 1.210867 0.000000 3.519060 2.585258 2.748418 3.435078 1.450334 2.143127 3.414321 4.180711 3.865362 4.469667 0.000000 4.523874 3.701309 3.955688 4.456954 2.361794 2.586455 4.327473 4.936897 4.212002 4.504964 1.214674 0.000000 3.665798 2.823437 2.463245 3.797860 2.337364 3.301941 3.236731 4.725877 4.408628 5.104023 1.350571 2.248360 0.000000 4.914977 4.228692 3.801878 5.207495 3.633052 4.476161 4.180290 5.958340 5.192665 5.662703 2.340596 2.628742 1.410902 0.000000 5.081407 4.688556 4.440557 5.725796 3.974371 4.691425 4.141600 5.981115 4.771914 5.044934 2.646170 2.639860 2.077686 1.100646 0.000000 5.724122 4.804068 4.406162 5.671102 4.021314 4.736389 5.153745 6.675570 5.972070 6.363835 2.660800 2.618929 2.080774 1.100582 1.781840 0.000000 5.236857 4.639114 3.990151 5.615629 4.352766 5.304574 4.394509 6.457202 5.797079 6.345768 3.236936 3.699461 2.017098 1.096488 1.799002 1.800408 0.000000 1.614444 2.647803 2.834537 2.807061 3.950408 4.512391 2.507054 2.519878 4.160570 5.362341 4.900779 6.001577 4.777668 6.001552 6.289145 6.848601 6.081779 0.000000 3.806140 4.562669 4.335412 4.587025 5.971602 6.637264 4.267472 4.689968 6.194510 7.358067 6.786074 7.953270 6.347281 7.422174 7.810940 8.300246 7.201971 2.238664 0.000000 3.810746 4.567218 4.612876 4.315399 5.971074 6.442064 4.670212 4.298595 6.202405 7.366467 7.017727 8.149208 6.826311 8.039786 8.418962 8.858400 7.978473 2.238940 1.360361 0.000000 4.771560 5.463340 5.084592 5.534693 6.863895 7.598925 5.033416 5.735107 7.082319 8.220844 7.563989 8.742745 6.976252 7.938778 8.352018 8.828949 7.579914 3.264627 1.085134 2.226342 0.000000 4.778913 5.471041 5.560906 5.068938 6.862866 7.247613 5.717053 5.069991 7.096165 8.235921 7.983923 9.103684 7.845701 9.084368 9.481964 9.874644 9.029287 3.264914 2.226513 1.085134 2.778281 0.000000 2.640365 3.478912 3.244278 3.766561 4.805308 5.543909 2.924391 3.774669 5.011204 6.178816 5.509159 6.659332 5.057853 6.120556 6.458314 7.031060 5.959586 1.336083 1.380291 2.191510 2.171515 3.260803 0.000000 2.845408 3.607768 3.182814 4.144781 4.786678 5.645536 2.613079 4.171839 4.934787 6.045589 5.226749 6.355886 4.578737 5.479469 5.788476 6.443691 5.206232 2.046350 2.166454 3.184894 2.610267 4.235997 1.016774 0.000000 2.650206 3.487631 3.795865 3.224420 4.803655 5.170205 3.766285 2.955876 5.026048 6.194063 5.945621 7.019844 5.954489 7.239171 7.559956 8.026346 7.346157 1.336424 2.191803 1.380813 3.261078 2.171880 2.129901 3.092950 0.000000 2.867459 3.628142 4.179191 3.174317 4.788653 4.938934 4.178441 2.658536 4.968228 6.079944 6.064971 7.053169 6.292379 7.629036 7.913831 8.353765 7.865731 2.049382 3.183667 2.163835 4.234381 2.606078 3.093815 4.007609 1.016167 0.000000 2.386030 3.429331 3.788373 4.347623 3.439669 3.919731 1.268388 2.877827 1.504329 2.381451 3.515208 4.116639 3.584432 4.292036 3.936613 5.236589 4.678100 3.591292 5.401791 5.719984 6.164170 6.724691 4.104681 3.782659 4.731332 4.976975 0.000000 3.428363 4.354906 4.550006 5.342478 4.242525 4.764636 2.080312 3.971319 2.203344 2.608236 3.973646 4.405635 3.857249 4.206064 3.634326 5.187994 4.507128 4.501711 6.086110 6.562734 6.725156 7.585302 4.788041 4.278934 5.688639 6.009169 1.105356 0.000000 2.385607 3.420234 4.345068 3.775530 3.401686 3.209138 2.875001 1.268556 1.505724 2.380532 4.246504 4.738779 4.939674 5.998585 5.799534 6.705562 6.609561 3.598441 5.731199 5.427304 6.733069 6.197235 4.730822 4.959142 4.131308 3.826204 2.547355 3.514963 0.000000 3.428503 4.341804 5.335164 4.534868 4.187246 3.739994 3.968668 2.080519 2.203631 2.604558 5.049603 5.368582 5.888317 6.912757 6.655159 7.547744 7.595318 4.513546 6.585475 6.124532 7.606438 6.774167 5.695678 5.997794 4.823287 4.330704 3.514451 4.369741 1.105428 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7038,.2505,.2201;.0307,-.8668,1.2455;-.0211,-1.8543,.7642;-.5573,-.8747,2.1778;1.4181,-.4831,1.5149;1.648,.2769,2.265;-.0439,.1796,-1.1453;-.7632,1.5882,.9388;.9883,2.3264,-.6008;1.8194,3.1626,-.877;2.5677,-.9315,.7527;3.7003,-.5211,.9082;2.2597,-1.8724,-.1659;3.321,-2.2961,-.9933;3.74,-1.4519,-1.5618;4.133,-2.7467,-.4026;2.9003,-3.0384,-1.6821;-2.2274,-.2414,.0124;-4.031,-1.2991,-.7877;-4.4252,-.5671,.2891;-4.5967,-1.9449,-1.4513;-5.4017,-.4496,.7476;-2.6763,-1.0758,-.9296;-2.0477,-1.4195,-1.6512;-3.2929,.0702,.7564;-3.213,.7352,1.5207;.7555,1.1131,-1.4591;1.3135,1.1164,-2.4132;.0534,2.4857,.5687;.1138,3.4705,1.0672; 0.6354447 0.2994280 0.2460408 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= 329 329 329 329 329 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -856.904723990047 -856.904723990 1 0.7591 8.488221395736e+02 -4.580274353797e+03 1.583342895139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 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. 0.7591 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9046 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= 90 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.43D-14 1.08D-09 XBig12= 1.60D+02 3.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.43D-14 1.08D-09 XBig12= 2.88D+01 8.42D-01. 90 vectors produced by pass 2 Test12= 3.43D-14 1.08D-09 XBig12= 1.51D+00 1.85D-01. 90 vectors produced by pass 3 Test12= 3.43D-14 1.08D-09 XBig12= 3.26D-02 1.66D-02. 90 vectors produced by pass 4 Test12= 3.43D-14 1.08D-09 XBig12= 4.21D-04 2.95D-03. 90 vectors produced by pass 5 Test12= 3.43D-14 1.08D-09 XBig12= 3.95D-06 2.57D-04. 90 vectors produced by pass 6 Test12= 3.43D-14 1.08D-09 XBig12= 4.07D-08 2.54D-05. 68 vectors produced by pass 7 Test12= 3.43D-14 1.08D-09 XBig12= 3.58D-10 1.52D-06. 18 vectors produced by pass 8 Test12= 3.43D-14 1.08D-09 XBig12= 3.02D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 3.43D-14 1.08D-09 XBig12= 2.72D-14 1.25D-08. 2 vectors produced by pass 10 Test12= 3.43D-14 1.08D-09 XBig12= 3.38D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 721 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.582 19.276 143.514 -10.627 7.053 121.801 183.880 31.834 162.922 -15.055 8.798 144.416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.05526 -0.03630 0.00500 0.00909 0.14693 -0.01129 -0.00646 -0.00581 -0.00236 0.00757 -0.05178 0.06341 -0.00191 -0.00188 0.00093 0.00091 0.00002 -0.00503 -0.00009 0.00006 -0.00003 -0.00003 0.00263 -0.00010 0.00266 -0.00009 0.00352 -0.00021 0.00306 -0.00018 79.27000 -40.81007 22.33254 40.64184 165.17903 -50.46593 -2.08817 -1.87579 -2.65771 -4.58863 -58.21226 -38.43960 1.15722 -2.11638 4.15479 4.06261 0.07885 -5.65037 -0.10117 0.06850 -0.11251 -0.14483 0.84910 -0.43378 0.85999 -0.39514 3.95911 -0.92855 3.43909 -0.79276 28.28551 -14.56205 7.96881 14.50202 58.93999 -18.00750 -0.74511 -0.66933 -0.94834 -1.63734 -20.77158 -13.71620 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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) 0 2-A -856.904724 0.759123 0. 0.750059 2.956E-9 6.287E-6 0.2305827 0.2473503 -856.6573737 -856.6564295 -856.7217281 4.6022488,-6.6773796,2.0751308,7.1434508,-2.0638455,-4.9429663 C01 [X(C10H12B1N4O3)] -3.5935408 -2.357918 -1.535753 0.6909824 0.3476682 0.1239697 0.1681831 0.6104476 0.0732841 0.0526275 0.0845659 0.6432431 -0.6044301 -0.2203741 -0.0685114 0.02156 -0.094784 -0.0721464 -0.1006743 -0.0747243 -0.1153089 0.0999901 0.0406085 0.0168598 -0.04373 0.0017931 -0.0662411 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AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7476,.0766,.184;.497,-1.0514,.0494;.5581,-1.3653,-1.0028;.2146,-1.9107,.6794;1.7647,-.475,.5027;2.0003,-.421,1.5679;-.5002,1.2079,-.7977;-.9318,.408,1.6557;.0794,2.5753,1.1427;.5664,3.6005,1.5645;2.7285,.1905,-.3527;3.7213,.7662,.0453;2.4179,.1081,-1.6645;3.2754,.8008,-2.5452;3.2963,1.8762,-2.3119;4.3053,.4177,-2.4838;2.8756,.6449,-3.5542;-2.0976,-.6608,-.306;-3.7335,-1.4559,-1.6112;-3.9784,-1.875,-.3404;-4.2846,-1.6222,-2.531;-4.7848,-2.4777,.0645;-2.5717,-.7128,-1.5541;-2.1057,-.2034,-2.3006;-2.9546,-1.3689,.4357;-2.8307,-1.4404,1.4418;-.0772,2.3082,-.3294;.1725,3.1682,-.9773;-.4996,1.5303,2.0592;-.5473,1.834,3.121; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7476,.0766,.184;.497,-1.0514,.0494;.5581,-1.3653,-1.0028;.2146,-1.9107,.6794;1.7647,-.475,.5027;2.0003,-.421,1.5679;-.5002,1.2079,-.7977;-.9318,.408,1.6557;.0794,2.5753,1.1427;.5664,3.6005,1.5645;2.7285,.1905,-.3527;3.7213,.7662,.0453;2.4179,.1081,-1.6645;3.2754,.8008,-2.5452;3.2963,1.8762,-2.3119;4.3053,.4177,-2.4838;2.8756,.6449,-3.5542;-2.0976,-.6608,-.306;-3.7335,-1.4559,-1.6112;-3.9784,-1.875,-.3404;-4.2846,-1.6222,-2.531;-4.7848,-2.4777,.0645;-2.5717,-.7128,-1.5541;-2.1057,-.2034,-2.3006;-2.9546,-1.3689,.4357;-2.8307,-1.4404,1.4418;-.0772,2.3082,-.3294;.1725,3.1682,-.9773;-.4996,1.5303,2.0592;-.5473,1.834,3.121; chk=19_p_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_p_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 726 A 726 1122 828 65 64 1291.2261963364 30 30 30 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 -0.0216012414 0.000000 1.685076 0.000000 2.278701 1.099769 0.000000 2.262829 1.102240 1.801473 0.000000 2.591768 1.464479 2.124850 2.120158 0.000000 3.116626 2.227806 3.095219 2.489425 1.092332 0.000000 1.518177 2.610896 2.789944 3.523991 3.106961 3.808153 0.000000 1.519740 2.598367 3.525936 2.764716 3.062720 3.048262 2.616338 0.000000 2.801173 3.810906 4.512328 4.511895 3.543253 3.584496 2.443509 2.446012 0.000000 4.006307 4.892952 5.590244 5.592911 4.378757 4.269490 3.527344 3.527796 1.210867 0.000000 3.519060 2.585258 2.748418 3.435078 1.450334 2.143127 3.414321 4.180711 3.865362 4.469667 0.000000 4.523874 3.701309 3.955688 4.456954 2.361794 2.586455 4.327473 4.936897 4.212002 4.504964 1.214674 0.000000 3.665798 2.823437 2.463245 3.797860 2.337364 3.301941 3.236731 4.725877 4.408628 5.104023 1.350571 2.248360 0.000000 4.914977 4.228692 3.801878 5.207495 3.633052 4.476161 4.180290 5.958340 5.192665 5.662703 2.340596 2.628742 1.410902 0.000000 5.081407 4.688556 4.440557 5.725796 3.974371 4.691425 4.141600 5.981115 4.771914 5.044934 2.646170 2.639860 2.077686 1.100646 0.000000 5.724122 4.804068 4.406162 5.671102 4.021314 4.736389 5.153745 6.675570 5.972070 6.363835 2.660800 2.618929 2.080774 1.100582 1.781840 0.000000 5.236857 4.639114 3.990151 5.615629 4.352766 5.304574 4.394509 6.457202 5.797079 6.345768 3.236936 3.699461 2.017098 1.096488 1.799002 1.800408 0.000000 1.614444 2.647803 2.834537 2.807061 3.950408 4.512391 2.507054 2.519878 4.160570 5.362341 4.900779 6.001577 4.777668 6.001552 6.289145 6.848601 6.081779 0.000000 3.806140 4.562669 4.335412 4.587025 5.971602 6.637264 4.267472 4.689968 6.194510 7.358067 6.786074 7.953270 6.347281 7.422174 7.810940 8.300246 7.201971 2.238664 0.000000 3.810746 4.567218 4.612876 4.315399 5.971074 6.442064 4.670212 4.298595 6.202405 7.366467 7.017727 8.149208 6.826311 8.039786 8.418962 8.858400 7.978473 2.238940 1.360361 0.000000 4.771560 5.463340 5.084592 5.534693 6.863895 7.598925 5.033416 5.735107 7.082319 8.220844 7.563989 8.742745 6.976252 7.938778 8.352018 8.828949 7.579914 3.264627 1.085134 2.226342 0.000000 4.778913 5.471041 5.560906 5.068938 6.862866 7.247613 5.717053 5.069991 7.096165 8.235921 7.983923 9.103684 7.845701 9.084368 9.481964 9.874644 9.029287 3.264914 2.226513 1.085134 2.778281 0.000000 2.640365 3.478912 3.244278 3.766561 4.805308 5.543909 2.924391 3.774669 5.011204 6.178816 5.509159 6.659332 5.057853 6.120556 6.458314 7.031060 5.959586 1.336083 1.380291 2.191510 2.171515 3.260803 0.000000 2.845408 3.607768 3.182814 4.144781 4.786678 5.645536 2.613079 4.171839 4.934787 6.045589 5.226749 6.355886 4.578737 5.479469 5.788476 6.443691 5.206232 2.046350 2.166454 3.184894 2.610267 4.235997 1.016774 0.000000 2.650206 3.487631 3.795865 3.224420 4.803655 5.170205 3.766285 2.955876 5.026048 6.194063 5.945621 7.019844 5.954489 7.239171 7.559956 8.026346 7.346157 1.336424 2.191803 1.380813 3.261078 2.171880 2.129901 3.092950 0.000000 2.867459 3.628142 4.179191 3.174317 4.788653 4.938934 4.178441 2.658536 4.968228 6.079944 6.064971 7.053169 6.292379 7.629036 7.913831 8.353765 7.865731 2.049382 3.183667 2.163835 4.234381 2.606078 3.093815 4.007609 1.016167 0.000000 2.386030 3.429331 3.788373 4.347623 3.439669 3.919731 1.268388 2.877827 1.504329 2.381451 3.515208 4.116639 3.584432 4.292036 3.936613 5.236589 4.678100 3.591292 5.401791 5.719984 6.164170 6.724691 4.104681 3.782659 4.731332 4.976975 0.000000 3.428363 4.354906 4.550006 5.342478 4.242525 4.764636 2.080312 3.971319 2.203344 2.608236 3.973646 4.405635 3.857249 4.206064 3.634326 5.187994 4.507128 4.501711 6.086110 6.562734 6.725156 7.585302 4.788041 4.278934 5.688639 6.009169 1.105356 0.000000 2.385607 3.420234 4.345068 3.775530 3.401686 3.209138 2.875001 1.268556 1.505724 2.380532 4.246504 4.738779 4.939674 5.998585 5.799534 6.705562 6.609561 3.598441 5.731199 5.427304 6.733069 6.197235 4.730822 4.959142 4.131308 3.826204 2.547355 3.514963 0.000000 3.428503 4.341804 5.335164 4.534868 4.187246 3.739994 3.968668 2.080519 2.203631 2.604558 5.049603 5.368582 5.888317 6.912757 6.655159 7.547744 7.595318 4.513546 6.585475 6.124532 7.606438 6.774167 5.695678 5.997794 4.823287 4.330704 3.514451 4.369741 1.105428 0.000000 C10H12BN4O3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.94299999999993 AuxInfo=1/0/N:14,5,2,19,20,27,29,9,11,18,1,23,25,7,8,10,12,13/E:(4,5)(6,7)(12,13)(14,15)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.2,15.2,16.1,17.1/rA:30nB4CHHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:s1;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.7038,.2505,.2201;.0307,-.8668,1.2455;-.0211,-1.8543,.7642;-.5573,-.8747,2.1778;1.4181,-.4831,1.5149;1.648,.2769,2.265;-.0439,.1796,-1.1453;-.7632,1.5882,.9388;.9883,2.3264,-.6008;1.8194,3.1626,-.877;2.5677,-.9315,.7527;3.7003,-.5211,.9082;2.2597,-1.8724,-.1659;3.321,-2.2961,-.9933;3.74,-1.4519,-1.5618;4.133,-2.7467,-.4026;2.9003,-3.0384,-1.6821;-2.2274,-.2414,.0124;-4.031,-1.2991,-.7877;-4.4252,-.5671,.2891;-4.5967,-1.9449,-1.4513;-5.4017,-.4496,.7476;-2.6763,-1.0758,-.9296;-2.0477,-1.4195,-1.6512;-3.2929,.0702,.7564;-3.213,.7352,1.5207;.7555,1.1131,-1.4591;1.3135,1.1164,-2.4132;.0534,2.4857,.5687;.1138,3.4705,1.0672; 0.6354447 0.2994280 0.2460408 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= 819 819 819 819 819 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -857.409446209946 -857.517537029634 -0.108090819688 -857.851812794208 -0.334275764574 -857.852594859367 -0.000782065159 -857.852643403645 -0.000048544277 -857.852664861408 -0.000021457763 -857.852666064945 -0.000001203538 -857.852666508390 -0.000000443445 -857.852666585289 -0.000000076899 -857.852666614184 -0.000000028896 -857.852666628617 -0.000000014433 -857.852666632808 -0.000000004190 -857.852666633788 -0.000000000980 -857.852666634003 -0.000000000215 -857.852666634109 -0.000000000106 -857.852666634216 -0.000000000108 -857.852666634 16 0.7589 8.537243454401e+02 -4.586703923863e+03 1.583922316694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571475146 LenY= 1570788734 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. 0.7589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.04133 -0.02656 0.00543 0.00986 0.04859 -0.01121 -0.00465 -0.00442 -0.00115 0.00227 -0.03747 0.02029 -0.00445 -0.00147 0.00104 0.00102 0.00001 -0.00325 -0.00018 -0.00009 -0.00003 -0.00004 0.00137 -0.00009 0.00147 -0.00008 0.00215 -0.00020 0.00190 -0.00017 59.28047 -29.86142 24.26469 44.08039 54.62098 -50.10976 -1.50149 -1.42761 -1.29500 -1.37514 -42.12122 -12.29864 2.69639 -1.65331 4.63565 4.54840 0.03247 -3.65905 -0.19858 -0.10193 -0.12224 -0.15864 0.44115 -0.41928 0.47496 -0.37380 2.42184 -0.90417 2.13527 -0.77845 21.15274 -10.65530 8.65825 15.72898 19.49012 -17.88041 -0.53577 -0.50941 -0.46209 -0.49068 -15.02990 -4.38846 0.96214 -0.58994 1.65411 1.62298 0.01159 -1.30564 -0.07086 -0.03637 -0.04362 -0.05661 0.15741 -0.14961 0.16948 -0.13338 0.86417 -0.32263 0.76192 -0.27777 19.77384 -9.96070 8.09383 14.70363 18.21960 -16.71482 -0.50084 -0.47620 -0.43197 -0.45870 -14.05012 -4.10238 0.89942 -0.55149 1.54629 1.51718 0.01083 -1.22053 -0.06624 -0.03400 -0.04078 -0.05292 0.14715 -0.13986 0.15843 -0.12468 0.80784 -0.30160 0.71225 -0.25966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.006360 0.000306 0.002381 0.010896 -0.435348 -0.052693 0.010437 0.015953 -0.001964 0.011944 0.028927 -0.321365 -0.048018 -0.002313 -0.000916 -0.000055 -0.001347 0.002608 0.000121 0.000024 0.000507 0.001033 -0.006388 0.000598 -0.005223 0.001674 0.003868 -0.001522 0.001376 -0.001300 0.006358 0.002465 0.000240 -0.005727 0.275219 0.027814 -0.015048 -0.006560 0.003965 -0.007686 -0.015398 0.221124 0.029758 0.000449 -0.001842 0.000894 0.000258 0.000496 0.000164 0.000960 -0.000333 -0.000502 0.008009 -0.000967 0.004867 -0.001159 -0.005049 -0.001645 0.001109 0.003082 0.000002 -0.002771 -0.002620 -0.005169 0.160129 0.024880 0.004610 -0.009394 -0.002001 -0.004258 -0.013529 0.100241 0.018260 0.001864 0.002758 -0.000839 0.001090 -0.003104 -0.000285 -0.000984 -0.000174 -0.000531 -0.001620 0.000370 0.000356 -0.000515 0.001181 0.003167 -0.002485 -0.001782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.025036 0.001083 0.008974 0.002064 -0.122892 0.008627 0.008525 -0.004320 0.003580 -0.041434 -0.002995 -0.156459 -0.030043 -0.001451 -0.000514 -0.002390 -0.000756 0.006361 0.000552 0.000099 0.000423 -0.000043 -0.001689 0.000199 -0.001128 -0.000915 -0.005434 -0.000335 -0.004964 -0.001599 0.024392 0.007292 0.004243 -0.007333 0.111984 0.018338 0.012943 0.004216 -0.003524 0.044748 -0.012010 0.140831 0.018474 -0.001114 -0.002448 -0.001570 -0.000904 -0.003067 0.000504 0.000263 0.000583 -0.000101 0.003044 0.001288 0.001058 -0.000243 0.005657 -0.000098 0.006077 0.000181 -0.032343 -0.018512 0.005314 0.000904 -0.666894 0.028747 0.003537 0.000600 -0.001603 -0.036115 0.021386 -0.523230 -0.068416 0.002001 0.001978 0.002717 0.002405 0.001021 -0.001153 -0.001640 0.000226 -0.000036 -0.010792 0.001011 -0.011386 0.000473 -0.005366 -0.001708 -0.002571 0.000236 -0.2596 0.5391 0.8013 0.8309 0.5476 -0.0992 -0.4922 0.64 -0.59 -0.0297 -0.0258 0.0554 -5.078 -4.412 9.491 -1.812 -1.574 3.386 -1.694 -1.472 3.166 1 B 11 -0.2884 0.6056 0.7417 0.9333 0.3508 0.0765 -0.2138 0.7143 -0.6664 -0.0207 0.0013 0.0194 -2.781 0.176 2.605 -0.992 0.063 0.929 -0.928 0.059 0.869 2 C 13 -0.5237 0.7785 -0.3459 -0.5215 0.0281 0.8528 0.6736 0.627 0.3913 -0.0082 -0.005 0.0132 -4.353 -2.689 7.042 -1.553 -0.96 2.513 -1.452 -0.897 2.349 3 H 1 0.3504 -0.4664 0.8122 0.0991 0.8808 0.463 0.9314 0.0817 -0.3548 -0.0089 -0.005 0.0139 -4.723 -2.678 7.401 -1.685 -0.956 2.641 -1.575 -0.893 2.469 4 H 1 0.9842 0.1764 0.012 -0.1271 0.6588 0.7415 -0.1229 0.7313 -0.6709 -0.456 -0.4516 0.9076 -61.191 -60.604 121.795 -21.835 -21.625 43.46 -20.411 -20.215 40.627 5 C 13 0.9775 -0.0286 -0.2092 -0.1267 0.7133 -0.6893 0.1689 0.7003 0.6936 -0.0569 -0.0015 0.0584 -30.343 -0.799 31.142 -10.827 -0.285 11.112 -10.121 -0.267 10.388 6 H 1 -0.3001 0.9536 0.0229 -0.5592 -0.1953 0.8057 0.7728 0.2289 0.5919 -0.0176 -0.0052 0.0229 -0.681 -0.202 0.882 -0.243 -0.072 0.315 -0.227 -0.067 0.294 7 N 14 -0.203 -0.3555 0.9124 0.1038 0.9187 0.3811 0.9737 -0.1721 0.1495 -0.0106 -0.0068 0.0174 -0.407 -0.262 0.67 -0.145 -0.094 0.239 -0.136 -0.087 0.223 8 N 14 0.7536 -0.1731 0.6342 -0.4564 0.5566 0.6942 0.4731 0.8126 -0.3405 -0.0058 -0.001 0.0067 -0.772 -0.13 0.902 -0.275 -0.046 0.322 -0.257 -0.043 0.301 9 C 13 -0.2712 0.5195 0.8103 0.7074 0.6785 -0.1982 0.6527 -0.5194 0.5515 -0.0424 -0.0403 0.0827 3.067 2.919 -5.986 1.094 1.041 -2.136 1.023 0.974 -1.997 10 O 17 0.0974 -0.7021 0.7054 0.3668 0.6842 0.6303 0.9252 -0.1973 -0.3241 -0.0365 0.0027 0.0338 -4.894 0.362 4.532 -1.746 0.129 1.617 -1.632 0.121 1.512 11 C 13 -0.3311 0.5768 0.7467 0.9229 0.3627 0.1291 -0.1964 0.7319 -0.6525 -0.3664 -0.3632 0.7296 26.512 26.278 -52.79 9.46 9.377 -18.837 8.843 8.765 -17.609 12 O 17 0.8872 0.4296 0.1681 -0.4016 0.5397 0.7399 -0.2271 0.724 -0.6514 -0.0591 -0.0417 0.1007 4.274 3.016 -7.289 1.525 1.076 -2.601 1.426 1.006 -2.432 13 O 17 0.9312 0.3583 0.0665 -0.2357 0.7314 -0.6399 -0.2779 0.5802 0.7656 -0.003 -8.0E-4 0.0038 -0.396 -0.112 0.508 -0.141 -0.04 0.181 -0.132 -0.037 0.169 14 C 13 -0.3978 0.7924 -0.4625 0.8207 0.5327 0.2066 -0.4101 0.2973 0.8622 -0.0027 -0.0019 0.0046 -1.461 -0.996 2.457 -0.521 -0.355 0.877 -0.487 -0.332 0.819 15 H 1 -0.1044 -0.628 0.7711 0.847 0.3502 0.3999 -0.5212 0.6949 0.4954 -0.0028 -0.0018 0.0046 -1.515 -0.952 2.467 -0.541 -0.34 0.88 -0.505 -0.318 0.823 16 H 1 -0.0303 0.7599 -0.6493 0.9702 0.1788 0.1639 -0.2406 0.625 0.7426 -0.0018 -0.0016 0.0034 -0.943 -0.875 1.818 -0.336 -0.312 0.649 -0.315 -0.292 0.606 17 H 1 0.5671 -0.5651 0.5992 -0.2809 0.5511 0.7857 0.7742 0.6139 -0.1538 -0.007 -0.0013 0.0083 -0.935 -0.173 1.109 -0.334 -0.062 0.396 -0.312 -0.058 0.37 18 C 13 -0.4037 0.5941 0.6958 0.9049 0.1475 0.3992 0.1345 0.7908 -0.5971 -0.0016 4.0E-4 0.0011 -0.21 0.058 0.151 -0.075 0.021 0.054 -0.07 0.019 0.05 19 C 13 -0.1387 0.4888 0.8613 0.99 0.0894 0.1087 -0.0239 0.8678 -0.4964 -0.002 1.0E-4 0.0019 -0.263 0.008 0.254 -0.094 0.003 0.091 -0.088 0.003 0.085 20 C 13 -0.5666 0.6035 0.5611 0.0932 0.7235 -0.684 0.8187 0.3353 0.4661 -5.0E-4 -5.0E-4 0.001 -0.278 -0.263 0.54 -0.099 -0.094 0.193 -0.093 -0.088 0.18 21 H 1 0.0677 0.5453 0.8355 -0.0125 0.8379 -0.5458 0.9976 -0.0265 -0.0636 -6.0E-4 -5.0E-4 0.001 -0.3 -0.255 0.555 -0.107 -0.091 0.198 -0.1 -0.085 0.185 22 H 1 -0.5026 0.4166 0.7575 0.8531 0.381 0.3565 -0.1401 0.8254 -0.5469 -0.0096 -0.0059 0.0154 -0.369 -0.226 0.596 -0.132 -0.081 0.213 -0.123 -0.076 0.199 23 N 14 0.2558 0.7858 -0.5631 0.7004 -0.5521 -0.4524 0.6663 0.2787 0.6916 -0.0016 -4.0E-4 0.002 -0.868 -0.209 1.077 -0.31 -0.075 0.384 -0.289 -0.07 0.359 24 H 1 -0.0277 0.633 0.7736 0.9965 0.0784 -0.0284 -0.0786 0.7701 -0.633 -0.009 -0.0053 0.0143 -0.347 -0.206 0.553 -0.124 -0.074 0.197 -0.116 -0.069 0.184 25 N 14 0.2292 0.9073 -0.3525 0.2377 0.299 0.9242 0.9439 -0.2957 -0.1471 -0.0016 -4.0E-4 0.002 -0.84 -0.226 1.066 -0.3 -0.081 0.381 -0.28 -0.075 0.356 26 H 1 0.2289 0.903 0.3635 -0.6761 -0.1212 0.7268 0.7003 -0.4121 0.5828 -0.0086 -0.0032 0.0118 -1.152 -0.428 1.58 -0.411 -0.153 0.564 -0.384 -0.143 0.527 27 C 13 0.3927 0.8764 0.2789 0.9197 -0.3737 -0.1207 0.0016 -0.3039 0.9527 -0.0023 -0.0014 0.0037 -1.248 -0.732 1.981 -0.445 -0.261 0.707 -0.416 -0.244 0.661 28 H 1 -0.6334 -0.1457 0.76 0.3515 0.8207 0.4504 0.6894 -0.5524 0.4686 -0.0071 -0.0024 0.0095 -0.947 -0.326 1.273 -0.338 -0.116 0.454 -0.316 -0.109 0.425 29 C 13 PT6883.200S 2024-09-24T16:06:06.000 -19.27389 -19.23628 -19.21041 -14.54134 -14.54052 -14.41079 -14.40956 -10.38598 -10.38502 -10.37485 -10.37410 -10.36205 -10.32137 -10.31964 -10.31840 -10.30015 -10.26744 -6.83116 -1.19524 -1.19041 -1.14162 -1.09712 -1.05742 -1.01302 -0.96850 -0.91620 -0.88217 -0.80536 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-857.8526666 S2=0.758866 S2-1=0. S2A=0.750058 RMSD=8.278e-09 Dipole=-3.6472005,-2.410795,-1.5280488 Quadrupole=4.0252597,-6.5641359,2.5388762,6.9640635,-1.9833542,-5.0852725 PG=C01 [X(C10H12B1N4O3)] 0 -0.7475609362 0.0765683406 0.1840304293 0 0.4970138153 -1.0514357735 0.0494136732 0 0.5581130378 -1.3653169428 -1.0028402399 0 0.2146269364 -1.9106947042 0.6793857441 0 1.7647017888 -0.4750389605 0.5026620568 0 2.0002815883 -0.4210016152 1.5679184349 0 -0.5002456282 1.207924034 -0.7976669613 0 -0.93178303 0.407966152 1.6557120955 0 0.0793645617 2.5753099003 1.1427054347 0 0.5664320633 3.600516621 1.5645049519 0 2.7284590543 0.1905462991 -0.352696268 0 3.7212890922 0.7661779778 0.0452604891 0 2.4178875247 0.1081281464 -1.6644866413 0 3.2753802322 0.8007858242 -2.5451553104 0 3.2962594194 1.8762205309 -2.311859916 0 4.30533098 0.4177435926 -2.4838259739 0 2.8755937326 0.6449448974 -3.5541999963 0 -2.0975814004 -0.660800528 -0.3060315351 0 -3.7334521892 -1.4558913599 -1.6111648358 0 -3.978405742 -1.8749562267 -0.3403527266 0 -4.2845936665 -1.6221864102 -2.5310040109 0 -4.7848331636 -2.4776743964 0.0645197246 0 -2.5716851226 -0.7127608754 -1.5540879053 0 -2.1057346772 -0.2033923842 -2.3005890108 0 -2.9545893392 -1.368860308 0.4357351549 0 -2.8306682886 -1.4403530648 1.4417807595 0 -0.0772020644 2.3081888701 -0.3294153012 0 0.1724821469 3.1682459314 -0.9773138699 0 -0.4996299863 1.5303183183 2.0592009214 0 -0.5473274294 1.834017864 3.1210209327