Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 54 54 249 (5D, 7F) def2SVP 57 57 C1[X(C8H5BN6O)] C1[X(C8H5BN6O)] RwB97XD def2SVP FOpt #pwB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 206.93619999999993 0 1 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:1.9293,.0001,-.2031;1.2361,1.2583,.2324;1.2363,-1.2582,.2325;1.9121,2.5064,-.1427;1.9125,-2.5062,-.1426;.148,1.2943,.8843;.1482,-1.2943,.8843;2.4151,3.5127,-.4138;2.4157,-3.5124,-.4137;2.9611,.0002,-.8389;-.5404,-.0001,1.296;-2.0969,-.0002,.7415;-3.563,-.6731,-.8726;-3.5632,.6728,-.8723;-4.1794,-1.3539,-1.4577;-4.1799,1.3536,-1.4571;-2.4405,-1.1179,-.1476;-2.5047,-2.0133,.32;-2.441,1.1178,-.1471;-2.5055,2.0129,.3209;-.532,0,2.5372; /usr/local/CompChem/Gaussian/g16/g16 Output=3_H_neutro.log chk=3_H_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 12 12 12 12 12 14 14 14 14 16 11 12 12 12 1 1 14 1 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 3 0 0 0 1 1 2 1 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 5 6 7 11 11 12 12 13 13 13 14 14 17 19 2 3 10 4 6 5 7 8 9 11 11 12 21 17 19 14 15 17 16 19 18 20 1.5011 1.5011 1.2119 1.4682 1.2689 1.4682 1.2689 1.1572 1.1572 1.5228 1.5228 1.6523 1.2413 1.469 1.469 1.346 1.0889 1.4083 1.0889 1.4083 1.0122 1.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 3 6 6 6 7 7 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 6 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 3 10 10 4 6 6 5 7 7 11 11 7 12 21 12 21 21 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 113.9043 123.0465 123.0464 115.2 124.6704 120.1287 115.2001 124.6703 120.1287 120.1592 120.1593 116.4194 109.5868 105.5011 109.5854 105.5011 109.997 115.0586 115.0593 99.0996 128.6956 108.4143 122.0274 128.6957 108.4144 122.0273 104.9348 114.0994 117.8211 104.9347 114.0999 117.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 2 3 2 3 4 5 4 5 8 9 8 9 16 15 16 15 -1 -1 -2 -2 178.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8591 177.7479 182.2524 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 3 3 10 10 2 2 10 10 1 4 1 5 2 2 2 3 3 3 6 6 7 7 21 21 11 11 19 19 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 6 6 7 7 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 19 4 6 4 6 5 7 5 7 11 11 11 11 7 12 21 6 12 21 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 20 178.1857 -1.4796 -1.2217 179.1129 -178.1861 1.4793 1.2213 -179.1133 0.7778 -178.8721 -0.7771 178.8728 0.056 -124.9789 116.6381 -0.0563 124.9793 -116.6385 121.5763 7.2873 -7.3168 -121.6058 -122.8699 122.8411 -158.4963 71.0781 -35.2381 -165.6638 158.4957 -71.0782 35.2381 165.6642 -0.0002 -169.372 169.3719 0.0001 23.2369 151.4498 -166.5385 -38.3256 -23.2371 -151.4507 166.5385 38.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 265 A 249 A 435 265 941.0859667981 21 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 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00646 0.00955 0.01036 0.01172 0.01204 0.01494 0.01917 0.02051 0.02265 0.02402 0.03361 0.04576 0.04684 0.04870 0.04904 0.04904 0.05358 0.05837 0.07498 0.07848 0.15448 0.15986 0.16000 0.16003 0.20026 0.20392 0.21121 0.21853 0.22000 0.24887 0.24908 0.24966 0.24979 0.24991 0.24996 0.27418 0.28985 0.29888 0.31792 0.32029 0.34204 0.34942 0.34943 0.35712 0.35956 0.40899 0.41973 0.45611 0.45931 0.48817 0.59228 0.71987 0.76139 0.98943 1.29658 1.29664 -2.36383442e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.85844 2.85844 2.27470 2.76151 2.39764 2.76151 2.39764 2.18394 2.18394 2.86152 2.86152 3.04389 2.32910 2.52487 2.52487 2.56925 2.05060 2.60928 2.05060 2.60928 1.92022 1.92022 1.99451 2.14385 2.14385 2.01440 2.16497 2.10349 2.01441 2.16497 2.10349 2.06605 2.06605 2.07076 1.88289 1.88092 1.88288 1.88092 1.85461 2.21897 2.21899 1.84479 2.28445 1.85348 2.14524 2.28445 1.85348 2.14524 1.93651 2.11588 2.23031 1.93651 2.11589 2.23030 3.10746 3.10745 3.13006 3.15313 -2.97447 0.14011 0.12072 -3.04790 2.97447 -0.14011 -0.12072 3.04789 0.05585 -3.11408 -0.05584 3.11408 -0.26027 -2.40611 1.88123 0.26027 2.40611 -1.88123 2.71714 -0.46048 0.46042 -2.71720 -1.55281 1.55276 3.10724 -0.06538 -0.00452 3.10605 -3.10724 0.06537 0.00452 -3.10605 -0.00000 -3.13670 3.13670 0.00000 0.00284 -3.10518 3.14003 0.03201 -0.00284 3.10519 -3.14003 -0.03200 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00005 0.00004 0.00005 -0.00008 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 0.00007 -0.00010 0.00002 0.00007 -0.00010 0.00002 0.00014 0.00014 -0.00009 0.00009 0.00056 -0.00021 0.00004 -0.00072 -0.00056 0.00021 -0.00004 0.00072 0.00030 -0.00050 -0.00030 0.00050 -0.00037 -0.00032 -0.00038 0.00037 0.00032 0.00038 -0.00015 0.00010 -0.00008 0.00017 -0.00011 0.00013 0.00038 -0.00002 0.00017 -0.00023 -0.00038 0.00002 -0.00017 0.00023 0.00000 -0.00005 0.00005 -0.00000 -0.00011 0.00033 -0.00007 0.00037 0.00011 -0.00033 0.00007 -0.00037 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.00003 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00002 0.00002 0.00019 -0.00005 0.00019 -0.00005 -0.00034 -0.00005 -0.00006 0.00011 0.00004 0.00003 -0.00008 0.00004 0.00003 -0.00008 -0.00009 0.00010 -0.00001 -0.00009 0.00009 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00024 0.00000 0.00051 0.00027 -0.00025 -0.00000 -0.00051 -0.00026 -0.00006 -0.00031 0.00006 0.00031 0.00011 -0.00032 0.00001 -0.00011 0.00032 -0.00001 0.00028 0.00001 0.00001 -0.00026 0.00014 -0.00013 -0.00022 -0.00027 0.00001 -0.00004 0.00021 0.00027 -0.00001 0.00004 0.00000 0.00018 -0.00019 -0.00000 -0.00000 0.00005 -0.00017 -0.00012 0.00001 -0.00005 0.00017 0.00011 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00007 -0.00001 0.00003 0.00003 0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00018 -0.00004 0.00019 -0.00004 -0.00029 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00014 0.00014 -0.00006 0.00006 0.00080 -0.00020 0.00055 -0.00046 -0.00081 0.00021 -0.00056 0.00046 0.00024 -0.00081 -0.00024 0.00082 -0.00025 -0.00064 -0.00037 0.00025 0.00064 0.00037 0.00014 0.00011 -0.00007 -0.00010 0.00003 0.00001 0.00016 -0.00029 0.00018 -0.00027 -0.00016 0.00029 -0.00019 0.00027 0.00000 0.00013 -0.00014 -0.00000 -0.00011 0.00038 -0.00024 0.00025 0.00012 -0.00038 0.00024 -0.00026 2.85846 2.85846 2.27471 2.76151 2.39764 2.76151 2.39764 2.18394 2.18394 2.86157 2.86157 3.04396 2.32909 2.52490 2.52490 2.56929 2.05059 2.60929 2.05059 2.60929 1.92021 1.92021 1.99454 2.14383 2.14382 2.01441 2.16495 2.10348 2.01441 2.16495 2.10348 2.06605 2.06605 2.07072 1.88308 1.88088 1.88307 1.88088 1.85432 2.21896 2.21898 1.84481 2.28446 1.85349 2.14522 2.28447 1.85349 2.14522 1.93649 2.11588 2.23032 1.93649 2.11588 2.23031 3.10760 3.10759 3.12999 3.15319 -2.97366 0.13990 0.12127 -3.04835 2.97366 -0.13990 -0.12127 3.04835 0.05609 -3.11489 -0.05609 3.11489 -0.26052 -2.40675 1.88086 0.26052 2.40675 -1.88086 2.71728 -0.46037 0.46035 -2.71730 -1.55278 1.55276 3.10740 -0.06567 -0.00433 3.10578 -3.10740 0.06567 0.00433 -3.10578 0.00000 -3.13657 3.13657 -0.00000 0.00273 -3.10481 3.13979 0.03226 -0.00272 3.10481 -3.13979 -0.03226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000014 0.001679 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.178808e-07 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 1 1 1 2 2 3 3 4 5 6 7 11 11 12 12 13 13 13 14 14 17 19 2 3 10 4 6 5 7 8 9 11 11 12 21 17 19 14 15 17 16 19 18 20 1.5126 1.5126 1.2037 1.4613 1.2688 1.4613 1.2688 1.1557 1.1557 1.5143 1.5143 1.6108 1.2325 1.3361 1.3361 1.3596 1.0851 1.3808 1.0851 1.3808 1.0161 1.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 3 6 6 6 7 7 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 6 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 3 10 10 4 6 6 5 7 7 11 11 7 12 21 12 21 21 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 114.2769 122.8335 122.8334 115.4169 124.0437 120.5213 115.4169 124.0436 120.5213 118.3759 118.3759 118.6457 107.8819 107.7691 107.8812 107.769 106.2612 127.1379 127.1389 105.6987 130.8894 106.1967 122.9133 130.8895 106.1967 122.9133 110.9537 121.2311 127.7873 110.9536 121.2315 127.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 2 3 2 4 5 4 8 9 8 16 15 16 -1 -1 -2 178.0441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.044 179.339 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 3 3 10 10 2 2 10 10 1 4 1 5 2 2 2 3 3 3 6 6 7 7 21 21 11 11 19 19 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 6 6 7 7 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 4 6 4 6 5 7 5 7 11 11 11 11 7 12 21 6 12 21 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 -170.4244 8.0275 6.9165 -174.6316 170.4244 -8.0276 -6.9165 174.6315 3.1997 -178.4234 -3.1995 178.4235 -14.9123 -137.8598 107.7865 14.9122 137.8601 -107.7866 155.6808 -26.3836 26.3803 -155.684 -88.9693 88.9664 178.0319 -3.7458 -0.2588 177.9635 -178.0318 3.7456 0.2589 -177.9637 0.0 -179.7198 179.7199 0.0001 0.1627 -177.9139 179.9105 1.8339 -0.1629 177.914 -179.9106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0125052596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:1.9293,.0001,-.203;1.2361,1.2583,.2324;1.2363,-1.2582,.2325;1.9121,2.5064,-.1427;1.9125,-2.5062,-.1426;.148,1.2943,.8843;.1482,-1.2943,.8843;2.4151,3.5127,-.4138;2.4157,-3.5124,-.4137;2.9611,.0002,-.8389;-.5404,-.0001,1.296;-2.0969,-.0002,.7415;-3.563,-.6731,-.8726;-3.5632,.6728,-.8723;-4.1794,-1.3539,-1.4577;-4.1799,1.3536,-1.4571;-2.4406,-1.1179,-.1476;-2.5047,-2.0133,.32;-2.441,1.1178,-.1471;-2.5055,2.0129,.3209;-.532,0,2.5372; 0.000000 1.501059 0.000000 1.501060 2.516422 0.000000 2.507093 1.468203 3.843108 0.000000 2.507094 3.843108 1.468202 5.012618 0.000000 2.455680 1.268921 2.850319 2.374039 4.314164 0.000000 2.455679 2.850318 1.268921 4.314164 2.374037 2.588658 0.000000 3.552278 2.624896 4.956635 1.157178 6.045930 3.427234 5.470972 0.000000 3.552282 4.956637 2.624897 6.045933 1.157180 5.470975 3.427233 7.025116 0.000000 1.211923 2.388722 2.388722 2.804661 2.804661 3.543636 3.543636 3.580025 3.580029 0.000000 2.889072 2.422925 2.422927 3.790421 3.790421 1.522772 1.522773 4.898764 4.898765 4.100976 0.000000 4.135552 3.598876 3.598859 4.810141 4.810112 2.595334 2.595312 5.833833 5.833798 5.299126 1.652271 0.000000 5.573771 5.289847 4.959478 6.373296 5.820130 4.552871 4.152760 7.312262 6.634466 6.558774 3.780396 2.282008 0.000000 5.573923 4.959503 5.290053 5.820114 6.373570 4.152695 4.553038 6.634424 7.312571 6.558957 3.780399 2.282006 1.345968 0.000000 6.381500 6.245561 5.674082 7.330565 6.337837 5.587809 4.921005 8.261987 7.017379 7.293979 4.759954 3.317459 1.088886 2.197692 0.000000 6.381766 5.674180 6.245862 6.337898 7.330964 4.920961 5.588022 7.017411 8.262438 7.294308 4.759959 3.317456 2.197692 1.088886 2.707475 0.000000 4.510991 4.394156 3.699104 5.664084 4.569085 3.685683 2.792413 6.715001 5.420989 5.559283 2.635132 1.468981 1.408307 2.234391 2.189861 3.293719 0.000000 4.897799 4.970402 3.817493 6.336474 4.468670 4.277366 2.805959 7.435076 5.195738 5.939038 2.977279 2.096815 2.082876 3.123714 2.529728 4.159390 1.012174 0.000000 4.511302 3.699279 4.394469 4.569232 5.664449 2.792420 3.685898 5.421112 6.715389 5.559639 2.635141 1.468979 2.234394 1.408308 3.293722 2.189861 2.235700 3.166388 0.000000 4.898311 3.817948 4.970782 4.469190 6.336881 2.806189 4.277559 5.196268 7.435493 5.939636 2.977298 2.096819 3.123718 2.082876 4.159393 2.529725 3.166391 4.026269 1.012172 0.000000 3.683343 3.165667 3.165671 4.408855 4.408861 2.206798 2.206799 5.452787 5.452795 4.857909 1.241285 2.381913 4.611598 4.611516 5.576338 5.576200 3.478578 3.586238 3.478398 3.585930 0.000000 C8H5BN6O 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 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:1.9014,.0001,-.2057;1.2122,1.2583,.2361;1.2124,-1.2581,.2362;1.8847,2.5064,-.1453;1.8851,-2.5062,-.1452;.1301,1.2943,.8979;.1304,-1.2943,.898;2.3852,3.5127,-.4209;2.3858,-3.5124,-.4208;2.9272,.0002,-.851;-.5545,-.0001,1.316;-2.116,-.0002,.7759;-3.5969,-.6732,-.8246;-3.5971,.6728,-.8243;-4.2186,-1.3539,-1.404;-4.2191,1.3536,-1.4034;-2.4678,-1.118,-.11;-2.5277,-2.0134,.3582;-2.4682,1.1177,-.1095;-2.5284,2.0129,.359;-.5346,0,2.5571; 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0.000000 1.512620 0.000000 1.512620 2.541154 0.000000 2.514148 1.461327 3.854823 0.000000 2.514148 3.854823 1.461327 5.007246 0.000000 2.458985 1.268774 2.868569 2.372446 4.320971 0.000000 2.458985 2.868569 1.268774 4.320970 2.372446 2.604683 0.000000 3.555297 2.616615 4.962434 1.155693 6.030639 3.426500 5.473979 0.000000 3.555297 4.962434 2.616615 6.030640 1.155693 5.473980 3.426499 6.996458 0.000000 1.203720 2.389854 2.389854 2.812920 2.812920 3.537582 3.537581 3.587107 3.587107 0.000000 2.837246 2.393513 2.393514 3.764156 3.764158 1.514251 1.514253 4.876557 4.876559 4.036291 0.000000 4.181815 3.599390 3.599384 4.799562 4.799552 2.526928 2.526919 5.816982 5.816970 5.374605 1.610756 0.000000 6.215935 5.732019 5.422258 6.844797 6.327953 4.699814 4.306591 7.786616 7.149715 7.368490 3.804510 2.238568 0.000000 6.215958 5.422299 5.732018 6.328011 6.844785 4.306630 4.699802 7.149783 7.786596 7.368515 3.804516 2.238568 1.359591 0.000000 7.104801 6.734881 6.188158 7.871686 6.931196 5.745356 5.076137 8.819281 7.637212 8.232197 4.770618 3.264004 1.085130 2.226546 0.000000 7.104840 6.188217 6.734892 6.931280 7.871686 5.076187 5.745350 7.637311 8.819273 8.232243 4.770627 3.264003 2.226546 1.085130 2.780248 0.000000 5.036901 4.734994 4.124038 5.997572 5.030487 3.783752 2.961250 7.035910 5.882352 6.194918 2.641656 1.336103 1.380771 2.191414 2.170787 3.260968 0.000000 4.987394 4.987134 3.828799 6.350087 4.494623 4.197483 2.674279 7.444677 5.225653 6.090471 2.866499 2.055620 2.158344 3.181512 2.595406 4.231863 1.016135 0.000000 5.036943 4.124092 4.735016 5.030552 5.997589 2.961297 3.783760 5.882423 7.035923 6.194964 2.641668 1.336103 2.191415 1.380771 3.260969 2.170787 2.129882 3.097022 0.000000 4.987481 3.828896 4.987194 4.494737 6.350145 2.674359 4.197517 5.225773 7.444732 6.090566 2.866524 2.055623 3.181511 2.158341 4.231862 2.595401 3.097023 4.018541 1.016135 0.000000 3.543138 3.105030 3.105032 4.375088 4.375090 2.225122 2.225123 5.439026 5.439028 4.666156 1.232508 2.285920 4.294545 4.294540 5.220013 5.220005 3.181303 3.346009 3.181295 3.345997 0.000000 C8H5BN6O 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 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.1405,0,.0191;1.3329,1.2706,.165;1.3328,-1.2706,.165;2.0348,2.5036,-.1849;2.0347,-2.5036,-.1849;.1191,1.3024,.5334;.1191,-1.3023,.5334;2.5539,3.4982,-.4622;2.5538,-3.4982,-.4622;3.3159,0,-.2408;-.5501,0,.9193;-2.0325,0,.2893;-4.0169,-.6798,-.4927;-4.0169,.6798,-.4926;-4.7791,-1.3901,-.7959;-4.7791,1.3901,-.7958;-2.7824,-1.0649,-.0086;-2.4235,-2.0093,.1007;-2.7824,1.065,-.0086;-2.4236,2.0093,.1008;-.6953,0,2.1433; 0.7512895 0.3861739 0.2653480 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= 263 263 263 263 263 MxSgAt= 21 MxSgA2= 21. 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= 263 263 263 263 263 MxSgAt= 21 MxSgA2= 21. 1 -5.48008364e+00 -3.66374959e-04 -1.71882519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 7 7 7 7 8 5 6 6 6 1 1 7 1 7 1 1 0.011590630 0.000000434 -0.003667127 0.000373052 0.005687738 0.001999757 0.000374111 -0.005687311 0.002000983 -0.000005429 0.000887716 0.000602208 -0.000003409 -0.000891182 0.000600758 -0.011258744 0.000635285 -0.005288842 -0.011258086 -0.000636279 -0.005289263 -0.001832007 -0.003195674 0.000373883 -0.001834009 0.003198357 0.000374588 -0.010400667 -0.000000673 0.005125716 0.015083051 -0.000006274 0.031561750 0.059682869 0.000042250 -0.141928419 0.019717193 -0.016790442 -0.016104920 0.019711875 0.016805348 -0.016097514 -0.000372889 0.000100060 0.002166139 -0.000372944 -0.000101051 0.002165881 -0.056085878 0.067818122 0.075510515 0.011380457 -0.012126395 -0.003456881 -0.056061768 -0.067872393 0.075482450 0.011375160 0.012132035 -0.003452520 0.000197431 0.000000330 -0.002679140 0.141928419 0.029539484 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -735.625327012369 -735.625330485468 -0.000003473100 -735.625330711256 -0.000000225788 -735.625330729703 -0.000000018447 -735.625330743237 -0.000000013534 -735.625330744630 -0.000000001393 -735.625330745008 -0.000000000378 -735.625330745157 -0.000000000150 -735.625330745174 -0.000000000017 -735.625330745189 -0.000000000014 -735.625330745 10 7.287915488086e+02 -3.577918213812e+03 1.180059840931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572717120 LenY= 1572646454 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2906.300S 2024-09-24T22:49:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N N N N O B C C C H H N H N H H 0.200281 -0.208270 -0.208270 -0.075255 -0.075255 -0.064148 -0.064169 0.067262 0.067262 -0.129111 -0.029174 0.235567 0.045942 0.045941 0.094129 0.094129 -0.168297 0.201917 -0.168284 0.201916 -0.064112 -0.00000 -19.28093 -14.57049 -14.57047 -14.46150 -14.46149 -14.45092 -14.45092 -10.41816 -10.41576 -10.40150 -10.40087 -10.39245 -10.39239 -10.33956 -10.33954 -6.85940 -1.20679 -1.17056 -1.06577 -1.05228 -1.01950 -0.99499 -0.98767 -0.92650 -0.82156 -0.81149 -0.79051 -0.77615 -0.74013 -0.71776 -0.64752 -0.63747 -0.61886 -0.61538 -0.60028 -0.58839 -0.56699 -0.56004 -0.55598 -0.49797 -0.48427 -0.48020 -0.46920 -0.45316 -0.45265 -0.44515 -0.42848 -0.42485 -0.41310 -0.41141 -0.39947 -0.39027 -0.36417 -0.32029 -0.03939 -0.00152 0.02956 0.04479 0.07996 0.09242 0.10023 0.12215 0.13146 0.14155 0.15350 0.19317 0.19371 0.21227 0.22050 0.22164 0.23430 0.24242 0.24391 0.26653 0.27855 0.29783 0.31426 0.33541 0.35811 0.36146 0.37563 0.38905 0.40074 0.41276 0.42581 0.46015 0.47413 0.49441 0.50229 0.51650 0.52060 0.54941 0.56337 0.56465 0.56726 0.58201 0.58786 0.59322 0.60061 0.61742 0.64312 0.66632 0.67033 0.68008 0.69830 0.70365 0.70903 0.72388 0.73117 0.73372 0.75327 0.76003 0.76068 0.77189 0.77403 0.78659 0.78714 0.78808 0.79316 0.81799 0.84460 0.86690 0.86774 0.91003 0.92215 0.94036 0.96111 0.96690 0.97472 1.00749 1.01265 1.02297 1.03351 1.04528 1.06372 1.08604 1.10066 1.11181 1.14382 1.16064 1.16728 1.19017 1.19142 1.19594 1.20789 1.21444 1.22904 1.23810 1.24013 1.29386 1.32406 1.32648 1.34204 1.35246 1.37340 1.38140 1.43760 1.45585 1.47212 1.51109 1.51495 1.52377 1.55239 1.57442 1.61920 1.63037 1.65540 1.68562 1.69077 1.69674 1.71552 1.73692 1.74867 1.75238 1.76148 1.77817 1.82015 1.83615 1.84488 1.87188 1.88887 1.89794 1.92297 1.93304 1.96601 1.97283 2.01047 2.01818 2.03456 2.05355 2.05840 2.07088 2.07594 2.11662 2.13603 2.16532 2.17773 2.17795 2.24999 2.28948 2.29560 2.33796 2.35055 2.35597 2.35709 2.38100 2.38873 2.40416 2.46100 2.47182 2.49042 2.50698 2.51495 2.54371 2.58612 2.62633 2.70035 2.70485 2.73152 2.73484 2.74928 2.77587 2.77742 2.80010 2.81986 2.84480 2.86282 2.89849 2.92605 2.93252 2.95599 3.04403 3.05058 3.07490 3.07807 3.09170 3.14337 3.18378 3.22749 3.28799 3.32582 3.39169 3.39792 3.54372 3.56845 3.61528 3.62258 3.65873 3.73936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N N N N O B C C C H H N H N H H 0.195839 -0.200967 -0.200965 -0.078745 -0.078746 -0.075907 -0.075912 0.070286 0.070286 -0.118753 -0.091154 0.207852 0.050786 0.050785 0.081908 0.081907 -0.119967 0.193799 -0.119966 0.193799 -0.036166 -0.00000 -5.21605714e+00 2.00846878e-05 -1.60794051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.2579 0.0001 -0.4087 13.2642 -79.8623 -109.6844 -90.5434 -0.0004 9.3470 0.0003 13.5011 -16.3210 2.8200 -0.0004 9.3470 0.0003 -203.1838 0.0016 -7.0324 -116.2677 0.0004 -7.3552 2.8152 -0.0002 11.8314 -0.0005 -2960.3355 -2096.5259 -211.3791 -0.0110 160.0743 -0.0029 0.0019 0.1109 0.0003 -923.4216 -574.2525 -321.8913 0.0040 62.9126 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -735.6253307 6.004E-9 2.307E-5 9.3759186,-12.134298,2.7583795,0.0008048,7.2876775,0.0000135 C01 [X(C8H5B1N6O1)] -5.202964 -0.0003203 -0.4028299 -0.000036777 0.000000012 -0.000019607 0.000029699 0.000015404 0.000079186 0.000029775 -0.000015445 0.000079479 -0.000020111 0.000002336 -0.000047212 -0.000020128 -0.000002303 -0.000047363 0.000030299 0.000019207 -0.000012638 0.000030308 -0.000018935 -0.000012835 0.000006085 0.000000059 0.000007799 0.000006086 -0.000000070 0.000007830 0.000016814 -0.000000004 -0.000005692 -0.000027526 -0.000000111 -0.000039697 0.000007804 -0.000000480 0.000013526 -0.000013637 -0.000020128 -0.000002217 -0.000013357 0.000020154 -0.000002624 0.000005600 -0.000000923 -0.000005840 0.000005608 0.000000911 -0.000005900 -0.000015318 -0.000037706 0.000017491 0.000002378 0.000006896 -0.000005139 -0.000015541 0.000038055 0.000017891 0.000002486 -0.000006944 -0.000005286 -0.000010547 0.000000015 -0.000011151 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.2105,.0002,.1251;1.3968,1.2707,.2334;1.397,-1.2705,.2333;2.1142,2.5038,-.0835;2.1145,-2.5035,-.0837;.1673,1.3024,.545;.1675,-1.3023,.5449;2.6455,3.4984,-.3364;2.6459,-3.498,-.3367;3.3966,.0002,-.0799;-.519,0,.8994;-1.9706,-.0001,.2012;-3.9164,-.68,-.6721;-3.9166,.6796,-.672;-4.6637,-1.3904,-1.0104;-4.664,1.3899,-1.0102;-2.7058,-1.0651,-.1312;-2.3522,-2.0094,-.0054;-2.706,1.0648,-.1311;-2.3526,2.0091,-.0051;-.7209,-.0001,2.1153; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 57 C1[X(C8H5BN6O)] RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.2105,.0002,.1251;1.3968,1.2707,.2334;1.397,-1.2705,.2333;2.1142,2.5038,-.0834;2.1145,-2.5035,-.0837;.1673,1.3023,.545;.1675,-1.3023,.5449;2.6455,3.4984,-.3364;2.6459,-3.498,-.3367;3.3966,.0002,-.0799;-.519,0,.8994;-1.9706,-.0001,.2012;-3.9164,-.68,-.6721;-3.9166,.6796,-.672;-4.6637,-1.3904,-1.0104;-4.664,1.3899,-1.0102;-2.7058,-1.0651,-.1312;-2.3522,-2.0094,-.0054;-2.706,1.0648,-.1311;-2.3526,2.0091,-.0051;-.7209,-.0001,2.1153; 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 12 12 12 12 12 14 14 14 14 16 11 12 12 12 1 1 14 1 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 3 0 0 0 1 1 2 1 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_H_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 1 1 1 2 2 3 3 4 5 6 7 11 11 12 12 13 13 13 14 14 17 19 2 3 10 4 6 5 7 8 9 11 11 12 21 17 19 14 15 17 16 19 18 20 1.5126 1.5126 1.2037 1.4613 1.2688 1.4613 1.2688 1.1557 1.1557 1.5143 1.5143 1.6108 1.2325 1.3361 1.3361 1.3596 1.0851 1.3808 1.0851 1.3808 1.0161 1.0161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 2 3 6 6 6 7 7 12 11 11 17 14 14 15 13 13 16 12 12 13 12 12 14 1 1 1 2 2 2 3 3 3 6 7 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 19 19 19 3 10 10 4 6 6 5 7 7 11 11 7 12 21 12 21 21 17 19 19 15 17 17 16 19 19 13 18 18 14 20 20 114.2769 122.8335 122.8334 115.4169 124.0437 120.5213 115.4169 124.0436 120.5213 118.3759 118.3759 118.6457 107.8819 107.7691 107.8812 107.769 106.2612 127.1379 127.1389 105.6987 130.8894 106.1967 122.9133 130.8895 106.1967 122.9133 110.9537 121.2311 127.7873 110.9536 121.2315 127.787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 2 3 2 3 4 5 4 5 8 9 8 9 16 15 16 15 -1 -1 -2 -2 178.0441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.044 179.339 180.661 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 3 3 10 10 2 2 10 10 1 4 1 5 2 2 2 3 3 3 6 6 7 7 21 21 11 11 19 19 11 11 17 17 15 15 17 17 14 14 15 15 13 13 16 16 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 6 6 7 7 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 17 17 17 17 19 19 19 19 4 6 4 6 5 7 5 7 11 11 11 11 7 12 21 6 12 21 17 19 17 19 17 19 13 18 13 18 14 20 14 20 16 19 16 19 12 18 12 18 12 20 12 20 -170.4244 8.0275 6.9165 -174.6316 170.4244 -8.0276 -6.9165 174.6315 3.1997 -178.4234 -3.1995 178.4235 -14.9123 -137.8598 107.7865 14.9122 137.8601 -107.7866 155.6808 -26.3836 26.3803 -155.684 -88.9693 88.9664 178.0319 -3.7458 -0.2588 177.9635 -178.0318 3.7456 0.2589 -177.9637 0.0 -179.7198 179.7199 0.0001 0.1627 -177.9139 179.9105 1.8339 -0.1629 177.914 -179.9106 -1.8337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00371 0.00492 0.00891 0.00909 0.01028 0.01037 0.01350 0.01686 0.02153 0.03310 0.03561 0.04403 0.04521 0.04725 0.04868 0.05487 0.05672 0.05711 0.06412 0.06893 0.07449 0.07653 0.09805 0.10549 0.11145 0.11329 0.13134 0.14502 0.16792 0.17984 0.18038 0.20327 0.20974 0.21706 0.21787 0.24218 0.24652 0.24691 0.25930 0.28215 0.30012 0.32950 0.34648 0.36945 0.38481 0.38582 0.43285 0.46398 0.47189 0.47543 0.49613 0.60997 0.67982 0.77423 0.93128 1.31193 1.31231 Angle between quadratic step and forces= 47.41 degrees. 1 2 0.00044249 0.00000020 0.00000010 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.85844 2.85844 2.27470 2.76151 2.39764 2.76151 2.39764 2.18394 2.18394 2.86152 2.86152 3.04389 2.32910 2.52487 2.52487 2.56925 2.05060 2.60928 2.05060 2.60928 1.92022 1.92022 1.99451 2.14385 2.14385 2.01440 2.16497 2.10349 2.01441 2.16497 2.10349 2.06605 2.06605 2.07076 1.88289 1.88092 1.88288 1.88092 1.85461 2.21897 2.21899 1.84479 2.28445 1.85348 2.14524 2.28445 1.85348 2.14524 1.93651 2.11588 2.23031 1.93651 2.11589 2.23030 3.10746 3.10745 3.13006 3.15313 -2.97447 0.14011 0.12072 -3.04790 2.97447 -0.14011 -0.12072 3.04789 0.05585 -3.11408 -0.05584 3.11408 -0.26027 -2.40611 1.88123 0.26027 2.40611 -1.88123 2.71714 -0.46048 0.46042 -2.71720 -1.55281 1.55276 3.10724 -0.06538 -0.00452 3.10605 -3.10724 0.06537 0.00452 -3.10605 -0.00000 -3.13670 3.13670 0.00000 0.00284 -3.10518 3.14003 0.03201 -0.00284 3.10519 -3.14003 -0.03200 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00006 0.00001 -0.00000 0.00005 0.00005 0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00024 -0.00004 0.00026 -0.00004 -0.00043 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00014 0.00014 -0.00006 0.00006 0.00070 -0.00029 0.00048 -0.00051 -0.00070 0.00029 -0.00048 0.00051 0.00030 -0.00073 -0.00030 0.00073 -0.00028 -0.00080 -0.00040 0.00028 0.00079 0.00040 0.00030 0.00003 0.00003 -0.00024 0.00016 -0.00011 -0.00003 -0.00040 0.00019 -0.00018 0.00003 0.00040 -0.00019 0.00018 0.00000 0.00021 -0.00021 -0.00000 -0.00012 0.00028 -0.00031 0.00009 0.00012 -0.00028 0.00031 -0.00010 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00006 0.00001 -0.00000 0.00005 0.00005 0.00004 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00024 -0.00004 0.00026 -0.00004 -0.00043 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00014 0.00014 -0.00006 0.00006 0.00070 -0.00029 0.00048 -0.00051 -0.00070 0.00029 -0.00048 0.00051 0.00030 -0.00073 -0.00030 0.00073 -0.00028 -0.00080 -0.00040 0.00028 0.00079 0.00040 0.00030 0.00003 0.00003 -0.00024 0.00016 -0.00011 -0.00003 -0.00040 0.00019 -0.00018 0.00003 0.00040 -0.00019 0.00018 0.00000 0.00021 -0.00021 -0.00000 -0.00012 0.00028 -0.00031 0.00009 0.00012 -0.00028 0.00031 -0.00010 2.85845 2.85845 2.27472 2.76151 2.39763 2.76151 2.39763 2.18394 2.18394 2.86159 2.86159 3.04390 2.32910 2.52492 2.52492 2.56930 2.05060 2.60931 2.05060 2.60931 1.92020 1.92020 1.99455 2.14382 2.14382 2.01442 2.16495 2.10348 2.01442 2.16495 2.10348 2.06606 2.06606 2.07070 1.88314 1.88089 1.88314 1.88089 1.85418 2.21898 2.21898 1.84479 2.28447 1.85349 2.14522 2.28447 1.85349 2.14522 1.93650 2.11587 2.23032 1.93650 2.11587 2.23032 3.10760 3.10760 3.12999 3.15319 -2.97377 0.13982 0.12119 -3.04841 2.97377 -0.13982 -0.12119 3.04841 0.05615 -3.11481 -0.05615 3.11481 -0.26055 -2.40690 1.88083 0.26055 2.40690 -1.88083 2.71744 -0.46045 0.46045 -2.71744 -1.55265 1.55265 3.10721 -0.06577 -0.00433 3.10587 -3.10721 0.06577 0.00433 -3.10587 0.00000 -3.13650 3.13650 -0.00000 0.00272 -3.10490 3.13972 0.03210 -0.00272 3.10490 -3.13972 -0.03210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000014 0.001861 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.198711e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 265 A 249 A 249 435 265 54 54 933.4536095551 21 21 21 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 -0.0121162285 0.000000 1.512620 0.000000 1.512620 2.541154 0.000000 2.514148 1.461327 3.854823 0.000000 2.514148 3.854823 1.461327 5.007246 0.000000 2.458985 1.268774 2.868569 2.372446 4.320971 0.000000 2.458985 2.868569 1.268774 4.320970 2.372446 2.604683 0.000000 3.555297 2.616615 4.962434 1.155693 6.030639 3.426500 5.473979 0.000000 3.555297 4.962434 2.616615 6.030640 1.155693 5.473980 3.426499 6.996458 0.000000 1.203720 2.389854 2.389854 2.812920 2.812920 3.537582 3.537581 3.587107 3.587107 0.000000 2.837246 2.393513 2.393514 3.764156 3.764158 1.514251 1.514253 4.876557 4.876559 4.036291 0.000000 4.181815 3.599390 3.599384 4.799562 4.799552 2.526928 2.526919 5.816982 5.816970 5.374605 1.610756 0.000000 6.215935 5.732019 5.422258 6.844797 6.327953 4.699814 4.306591 7.786616 7.149715 7.368490 3.804510 2.238568 0.000000 6.215958 5.422299 5.732018 6.328011 6.844785 4.306630 4.699802 7.149783 7.786596 7.368515 3.804516 2.238568 1.359591 0.000000 7.104801 6.734881 6.188158 7.871686 6.931196 5.745356 5.076137 8.819281 7.637212 8.232197 4.770618 3.264004 1.085130 2.226546 0.000000 7.104840 6.188217 6.734892 6.931280 7.871686 5.076187 5.745350 7.637311 8.819273 8.232243 4.770627 3.264003 2.226546 1.085130 2.780248 0.000000 5.036901 4.734994 4.124038 5.997572 5.030487 3.783752 2.961250 7.035910 5.882352 6.194918 2.641656 1.336103 1.380771 2.191414 2.170787 3.260968 0.000000 4.987394 4.987134 3.828799 6.350087 4.494623 4.197483 2.674279 7.444677 5.225653 6.090471 2.866499 2.055620 2.158344 3.181512 2.595406 4.231863 1.016135 0.000000 5.036943 4.124092 4.735016 5.030552 5.997589 2.961297 3.783760 5.882423 7.035923 6.194964 2.641668 1.336103 2.191415 1.380771 3.260969 2.170787 2.129882 3.097022 0.000000 4.987481 3.828896 4.987194 4.494737 6.350145 2.674359 4.197517 5.225773 7.444732 6.090566 2.866524 2.055623 3.181511 2.158341 4.231862 2.595401 3.097023 4.018541 1.016135 0.000000 3.543138 3.105030 3.105032 4.375088 4.375090 2.225122 2.225123 5.439026 5.439028 4.666156 1.232508 2.285920 4.294545 4.294540 5.220013 5.220005 3.181303 3.346009 3.181295 3.345997 0.000000 C8H5BN6O 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 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.1405,0,.0191;1.3329,1.2706,.165;1.3328,-1.2706,.165;2.0348,2.5036,-.1849;2.0347,-2.5036,-.1849;.1191,1.3024,.5334;.1191,-1.3023,.5334;2.5539,3.4982,-.4622;2.5538,-3.4982,-.4622;3.3159,0,-.2408;-.5501,0,.9193;-2.0325,0,.2893;-4.0169,-.6798,-.4927;-4.0169,.6798,-.4926;-4.7791,-1.3901,-.7959;-4.7791,1.3901,-.7958;-2.7824,-1.0649,-.0086;-2.4235,-2.0093,.1007;-2.7824,1.065,-.0086;-2.4236,2.0093,.1008;-.6953,0,2.1433; 0.7512895 0.3861739 0.2653480 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= 263 263 263 263 263 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -735.625330745159 -735.625330745 1 7.287915488614e+02 -3.577918212412e+03 1.180059839479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572717120 LenY= 1572646454 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6280 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=989758048. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.60D-14 1.52D-09 XBig12= 8.69D+01 4.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.60D-14 1.52D-09 XBig12= 1.91D+01 9.36D-01. 63 vectors produced by pass 2 Test12= 1.60D-14 1.52D-09 XBig12= 1.34D+00 1.69D-01. 63 vectors produced by pass 3 Test12= 1.60D-14 1.52D-09 XBig12= 3.02D-02 3.02D-02. 63 vectors produced by pass 4 Test12= 1.60D-14 1.52D-09 XBig12= 3.22D-04 3.65D-03. 63 vectors produced by pass 5 Test12= 1.60D-14 1.52D-09 XBig12= 3.66D-06 3.53D-04. 63 vectors produced by pass 6 Test12= 1.60D-14 1.52D-09 XBig12= 2.94D-08 2.61D-05. 38 vectors produced by pass 7 Test12= 1.60D-14 1.52D-09 XBig12= 1.73D-10 2.05D-06. 6 vectors produced by pass 8 Test12= 1.60D-14 1.52D-09 XBig12= 9.57D-13 1.26D-07. 2 vectors produced by pass 9 Test12= 1.60D-14 1.52D-09 XBig12= 4.91D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 487 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.832 -0.000 136.282 -8.301 0.000 75.360 178.762 -0.001 156.261 -17.107 0.001 94.874 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1232.700S 2024-09-24T22:51:33.000 -19.28093 -14.57049 -14.57047 -14.46150 -14.46149 -14.45092 -14.45092 -10.41816 -10.41576 -10.40150 -10.40087 -10.39245 -10.39239 -10.33956 -10.33954 -6.85940 -1.20679 -1.17056 -1.06577 -1.05228 -1.01950 -0.99499 -0.98767 -0.92650 -0.82156 -0.81149 -0.79051 -0.77615 -0.74013 -0.71776 -0.64752 -0.63747 -0.61886 -0.61538 -0.60028 -0.58839 -0.56699 -0.56004 -0.55598 -0.49797 -0.48427 -0.48020 -0.46920 -0.45316 -0.45265 -0.44515 -0.42848 -0.42485 -0.41310 -0.41141 -0.39947 -0.39027 -0.36417 -0.32029 -0.03939 -0.00152 0.02956 0.04479 0.07996 0.09242 0.10023 0.12215 0.13146 0.14155 0.15350 0.19317 0.19371 0.21227 0.22050 0.22164 0.23430 0.24242 0.24391 0.26653 0.27855 0.29783 0.31426 0.33541 0.35811 0.36146 0.37563 0.38905 0.40074 0.41276 0.42581 0.46015 0.47413 0.49441 0.50229 0.51650 0.52060 0.54941 0.56337 0.56465 0.56726 0.58201 0.58786 0.59322 0.60061 0.61742 0.64312 0.66632 0.67033 0.68008 0.69830 0.70365 0.70903 0.72388 0.73117 0.73372 0.75327 0.76003 0.76068 0.77189 0.77403 0.78659 0.78714 0.78808 0.79316 0.81799 0.84460 0.86690 0.86774 0.91003 0.92215 0.94036 0.96111 0.96690 0.97472 1.00749 1.01265 1.02297 1.03351 1.04528 1.06372 1.08604 1.10066 1.11181 1.14382 1.16064 1.16728 1.19017 1.19142 1.19594 1.20789 1.21444 1.22904 1.23810 1.24013 1.29386 1.32406 1.32648 1.34204 1.35246 1.37340 1.38140 1.43760 1.45585 1.47212 1.51109 1.51495 1.52377 1.55239 1.57442 1.61920 1.63037 1.65540 1.68562 1.69077 1.69674 1.71552 1.73692 1.74867 1.75238 1.76148 1.77817 1.82015 1.83615 1.84488 1.87188 1.88887 1.89794 1.92297 1.93304 1.96601 1.97283 2.01047 2.01818 2.03456 2.05355 2.05840 2.07088 2.07594 2.11662 2.13603 2.16532 2.17773 2.17795 2.24999 2.28948 2.29560 2.33796 2.35055 2.35597 2.35709 2.38100 2.38873 2.40417 2.46100 2.47182 2.49042 2.50698 2.51495 2.54371 2.58612 2.62633 2.70035 2.70485 2.73152 2.73484 2.74928 2.77587 2.77742 2.80010 2.81986 2.84480 2.86282 2.89849 2.92605 2.93252 2.95599 3.04403 3.05058 3.07490 3.07807 3.09170 3.14337 3.18378 3.22749 3.28799 3.32582 3.39169 3.39792 3.54372 3.56845 3.61528 3.62258 3.65873 3.73936 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N N N N O B C C C H H N H N H H 0.195839 -0.200967 -0.200966 -0.078745 -0.078746 -0.075907 -0.075912 0.070286 0.070287 -0.118753 -0.091154 0.207852 0.050786 0.050785 0.081908 0.081907 -0.119967 0.193799 -0.119966 0.193799 -0.036166 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 19 C C C C C N N N N O B C C C N N 0.195839 -0.200967 -0.200966 -0.078745 -0.078746 -0.075907 -0.075912 0.070286 0.070287 -0.118753 -0.127319 0.207852 0.132694 0.132693 0.073832 0.073833 0.00000 -5.21605820e+00 2.00954047e-05 -1.60794221e-01 1.68831650e+02 -2.36360207e-04 1.36281915e+02 -8.30145489e+00 4.63875703e-04 7.53598717e+01 -6.8891 -0.0004 -0.0001 0.0002 0.9162 3.6126 44.9967 48.2968 59.6469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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-0.000010543 0.000000015 -0.000011146 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.2105,.0002,.1251;1.3968,1.2707,.2334;1.397,-1.2705,.2333;2.1142,2.5038,-.0835;2.1145,-2.5035,-.0837;.1673,1.3024,.545;.1675,-1.3023,.5449;2.6455,3.4984,-.3364;2.6459,-3.498,-.3367;3.3966,.0002,-.0799;-.519,0,.8994;-1.9706,-.0001,.2012;-3.9164,-.68,-.6721;-3.9166,.6796,-.672;-4.6637,-1.3904,-1.0104;-4.664,1.3899,-1.0102;-2.7058,-1.0651,-.1312;-2.3522,-2.0094,-.0054;-2.706,1.0648,-.1311;-2.3526,2.0091,-.0051;-.7209,-.0001,2.1153; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C8H5BN6O)] RwB97XD def2TZVPP SP #pwB97xD/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 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.2105,.0002,.1251;1.3968,1.2707,.2334;1.397,-1.2705,.2333;2.1142,2.5038,-.0834;2.1145,-2.5035,-.0837;.1673,1.3023,.545;.1675,-1.3023,.5449;2.6455,3.4984,-.3364;2.6459,-3.498,-.3367;3.3966,.0002,-.0799;-.519,0,.8994;-1.9706,-.0001,.2012;-3.9164,-.68,-.6721;-3.9166,.6796,-.672;-4.6637,-1.3904,-1.0104;-4.664,1.3899,-1.0102;-2.7058,-1.0651,-.1312;-2.3522,-2.0094,-.0054;-2.706,1.0648,-.1311;-2.3526,2.0091,-.0051;-.7209,-.0001,2.1153; chk=3_H_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 12 12 12 12 12 14 14 14 14 16 11 12 12 12 1 1 14 1 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 3 0 0 0 1 1 2 1 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 4.5500000 4.5500000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3_H_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 651 A 566 A 566 901 651 54 54 933.4536095551 21 21 21 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 -0.0121162285 0.000000 1.512620 0.000000 1.512620 2.541154 0.000000 2.514148 1.461327 3.854823 0.000000 2.514148 3.854823 1.461327 5.007246 0.000000 2.458985 1.268774 2.868569 2.372446 4.320971 0.000000 2.458985 2.868569 1.268774 4.320970 2.372446 2.604683 0.000000 3.555297 2.616615 4.962434 1.155693 6.030639 3.426500 5.473979 0.000000 3.555297 4.962434 2.616615 6.030640 1.155693 5.473980 3.426499 6.996458 0.000000 1.203720 2.389854 2.389854 2.812920 2.812920 3.537582 3.537581 3.587107 3.587107 0.000000 2.837246 2.393513 2.393514 3.764156 3.764158 1.514251 1.514253 4.876557 4.876559 4.036291 0.000000 4.181815 3.599390 3.599384 4.799562 4.799552 2.526928 2.526919 5.816982 5.816970 5.374605 1.610756 0.000000 6.215935 5.732019 5.422258 6.844797 6.327953 4.699814 4.306591 7.786616 7.149715 7.368490 3.804510 2.238568 0.000000 6.215958 5.422299 5.732018 6.328011 6.844785 4.306630 4.699802 7.149783 7.786596 7.368515 3.804516 2.238568 1.359591 0.000000 7.104801 6.734881 6.188158 7.871686 6.931196 5.745356 5.076137 8.819281 7.637212 8.232197 4.770618 3.264004 1.085130 2.226546 0.000000 7.104840 6.188217 6.734892 6.931280 7.871686 5.076187 5.745350 7.637311 8.819273 8.232243 4.770627 3.264003 2.226546 1.085130 2.780248 0.000000 5.036901 4.734994 4.124038 5.997572 5.030487 3.783752 2.961250 7.035910 5.882352 6.194918 2.641656 1.336103 1.380771 2.191414 2.170787 3.260968 0.000000 4.987394 4.987134 3.828799 6.350087 4.494623 4.197483 2.674279 7.444677 5.225653 6.090471 2.866499 2.055620 2.158344 3.181512 2.595406 4.231863 1.016135 0.000000 5.036943 4.124092 4.735016 5.030552 5.997589 2.961297 3.783760 5.882423 7.035923 6.194964 2.641668 1.336103 2.191415 1.380771 3.260969 2.170787 2.129882 3.097022 0.000000 4.987481 3.828896 4.987194 4.494737 6.350145 2.674359 4.197517 5.225773 7.444732 6.090566 2.866524 2.055623 3.181511 2.158341 4.231862 2.595401 3.097023 4.018541 1.016135 0.000000 3.543138 3.105030 3.105032 4.375088 4.375090 2.225122 2.225123 5.439026 5.439028 4.666156 1.232508 2.285920 4.294545 4.294540 5.220013 5.220005 3.181303 3.346009 3.181295 3.345997 0.000000 C8H5BN6O 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 0 206.93619999999993 AuxInfo=1/0/N:13,14,4,5,2,3,1,12,11,8,9,17,19,6,7,10/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.4,10.1,11.1,14.2,15.2,16.1/rA:21nC3C3C3C2C2N2N2N1N1O1B4C3C3C3HHNHNHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s1;s6s7;s11;;s13;s13;s14;s12s13;s17;s12s14;s19;s11;/rC:2.1405,0,.0191;1.3329,1.2706,.165;1.3328,-1.2706,.165;2.0348,2.5036,-.1849;2.0347,-2.5036,-.1849;.1191,1.3024,.5334;.1191,-1.3023,.5334;2.5539,3.4982,-.4622;2.5538,-3.4982,-.4622;3.3159,0,-.2408;-.5501,0,.9193;-2.0325,0,.2893;-4.0169,-.6798,-.4927;-4.0169,.6798,-.4926;-4.7791,-1.3901,-.7959;-4.7791,1.3901,-.7958;-2.7824,-1.0649,-.0086;-2.4235,-2.0093,.1007;-2.7824,1.065,-.0086;-2.4236,2.0093,.1008;-.6953,0,2.1433; 0.7512895 0.3861739 0.2653480 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= 643 643 643 643 643 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -736.054307934234 -736.147746463328 -0.093438529094 -736.436048559982 -0.288302096654 -736.436796185407 -0.000747625425 -736.436831871645 -0.000035686238 -736.436838856701 -0.000006985056 -736.436839467763 -0.000000611062 -736.436839584022 -0.000000116259 -736.436839600481 -0.000000016459 -736.436839602502 -0.000000002021 -736.436839603174 -0.000000000671 -736.436839603242 -0.000000000068 -736.436839603260 -0.000000000018 -736.436839603 13 7.329227137495e+02 -3.583454537289e+03 1.180653490610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572002608 LenY= 1571578156 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. PT2234.800S 2024-09-24T22:54:47.000 -19.27496 -14.55840 -14.55838 -14.45576 -14.45575 -14.44336 -14.44336 -10.40897 -10.40780 -10.38899 -10.38824 -10.38605 -10.38605 -10.32857 -10.32857 -6.85173 -1.21227 -1.18512 -1.07446 -1.06396 -1.03203 -1.00755 -1.00024 -0.93216 -0.83223 -0.81412 -0.79773 -0.77923 -0.74596 -0.72062 -0.64498 -0.64044 -0.62110 -0.61480 -0.60126 -0.58647 -0.57099 -0.56692 -0.56016 -0.50051 -0.48723 -0.48449 -0.46801 -0.46180 -0.46083 -0.44829 -0.43158 -0.42805 -0.41988 -0.41610 -0.40277 -0.39112 -0.36741 -0.32519 -0.04500 -0.00869 0.02417 0.03838 0.06918 0.07154 0.09177 0.09634 0.10573 0.11450 0.12673 0.12750 0.13658 0.14360 0.16480 0.17365 0.17721 0.18416 0.20018 0.20088 0.20619 0.22077 0.23269 0.24908 0.25373 0.27104 0.28066 0.28334 0.28611 0.29424 0.31212 0.31341 0.31542 0.31605 0.32621 0.33472 0.34659 0.34953 0.35131 0.36356 0.37349 0.37616 0.38953 0.39257 0.39892 0.40677 0.41314 0.41694 0.43192 0.43603 0.43788 0.44192 0.44832 0.45509 0.45876 0.46529 0.47661 0.48514 0.48751 0.49973 0.50444 0.51537 0.51749 0.52760 0.53005 0.53801 0.53996 0.56022 0.56906 0.57465 0.58356 0.59071 0.60066 0.60478 0.60861 0.60909 0.62037 0.64241 0.65052 0.65268 0.66425 0.67265 0.67798 0.68539 0.68961 0.69739 0.69906 0.71185 0.71703 0.72039 0.72344 0.73510 0.75428 0.75438 0.76456 0.77616 0.78845 0.79187 0.79477 0.80865 0.81387 0.82422 0.85286 0.85305 0.86896 0.87421 0.87539 0.89436 0.90966 0.91793 0.92882 0.93936 0.95002 0.95280 0.96860 0.97189 0.98695 0.99124 1.00028 1.02174 1.02767 1.04166 1.05058 1.06036 1.06740 1.07338 1.09255 1.12152 1.12416 1.13335 1.13779 1.15843 1.16459 1.17570 1.18493 1.20500 1.21929 1.23448 1.23772 1.26240 1.29575 1.30386 1.31816 1.32737 1.33290 1.33407 1.34069 1.34391 1.35277 1.35642 1.36486 1.36608 1.36864 1.37720 1.39415 1.40452 1.42930 1.43682 1.43857 1.44426 1.44789 1.46375 1.47179 1.49034 1.50047 1.51734 1.52302 1.53651 1.55309 1.55649 1.55804 1.56597 1.57646 1.59542 1.60146 1.60463 1.61032 1.62511 1.63561 1.64642 1.66352 1.66707 1.67705 1.70313 1.70342 1.71949 1.73124 1.76934 1.77046 1.77821 1.79326 1.79558 1.81450 1.81707 1.83843 1.84821 1.86102 1.86705 1.87591 1.89494 1.92178 1.92513 1.94360 1.95842 1.99510 2.01094 2.01149 2.02024 2.03289 2.06128 2.06556 2.07092 2.07797 2.10594 2.12662 2.13335 2.15977 2.18410 2.19488 2.23439 2.25049 2.26067 2.27802 2.28026 2.28585 2.29421 2.33079 2.33552 2.36143 2.36805 2.37022 2.37568 2.40154 2.41140 2.41256 2.42372 2.45991 2.48166 2.48327 2.51803 2.52562 2.53407 2.54451 2.55379 2.55919 2.57982 2.59532 2.60789 2.61938 2.62781 2.63359 2.66105 2.67030 2.71347 2.72130 2.72491 2.74548 2.74803 2.75628 2.76296 2.77368 2.79874 2.80389 2.81498 2.81909 2.83574 2.84880 2.86208 2.90241 2.91763 2.92722 2.94781 2.95026 2.96242 2.97221 2.98212 3.00114 3.00383 3.00568 3.00788 3.03048 3.03055 3.04916 3.05145 3.06182 3.07023 3.07258 3.08514 3.10989 3.12188 3.14701 3.15011 3.15333 3.15699 3.16185 3.17427 3.17617 3.18385 3.19150 3.19870 3.20234 3.22647 3.23397 3.23839 3.24379 3.24977 3.26418 3.26427 3.27107 3.28808 3.29439 3.32527 3.32700 3.33874 3.35537 3.36245 3.39091 3.39572 3.40311 3.40680 3.42613 3.43102 3.43824 3.44837 3.47006 3.48324 3.49607 3.50620 3.51956 3.53116 3.54966 3.56604 3.58018 3.58710 3.58769 3.60565 3.62632 3.65034 3.68067 3.70444 3.71140 3.72341 3.72345 3.74990 3.76481 3.78789 3.79684 3.80719 3.81056 3.82048 3.82438 3.84675 3.85120 3.88875 3.90036 3.90727 3.91834 3.92064 3.92717 3.94420 3.94555 3.97187 3.97404 3.99435 4.02240 4.03688 4.04500 4.06163 4.06183 4.06393 4.08801 4.09095 4.12578 4.15037 4.15708 4.15998 4.16452 4.21797 4.22587 4.24131 4.25434 4.27380 4.29196 4.29662 4.32044 4.32176 4.36750 4.37500 4.37891 4.41531 4.42574 4.44583 4.47539 4.49021 4.51066 4.51554 4.52032 4.54423 4.57072 4.60862 4.62194 4.62797 4.64245 4.66209 4.66266 4.68397 4.69122 4.69600 4.71399 4.72204 4.73340 4.74063 4.75397 4.77303 4.78199 4.81526 4.81997 4.82937 4.85625 4.86168 4.87673 4.90144 4.91413 4.94254 4.97867 4.99071 4.99533 5.01223 5.03339 5.03471 5.04226 5.08529 5.10739 5.13159 5.14142 5.15649 5.20315 5.22512 5.24008 5.24480 5.25586 5.26266 5.28103 5.28387 5.29637 5.30523 5.32076 5.34247 5.34864 5.38281 5.40439 5.41149 5.43184 5.43863 5.48372 5.51654 5.51673 5.52372 5.54164 5.58403 5.63162 5.65176 5.66118 5.66841 5.70165 5.71318 5.72253 5.73527 5.75357 5.75380 5.76818 5.79423 5.80347 5.81483 5.83423 5.87558 5.92091 5.98706 6.05590 6.10375 6.20617 6.22763 6.24350 6.25386 6.29716 6.45406 6.46765 6.55018 6.69992 6.71019 6.85573 6.88548 6.91619 6.95638 7.18824 7.19807 16.06531 22.94664 23.06890 23.08279 23.30200 23.46548 23.59555 23.60096 23.60444 32.20295 32.20408 32.59660 32.66938 32.96052 32.97401 44.07382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C N N N N O B C C C H H N H N H H 0.172865 0.197041 0.197044 -0.215726 -0.215727 -0.293142 -0.293150 0.007687 0.007687 -0.260457 0.114984 0.168371 -0.057207 -0.057207 0.169396 0.169396 -0.094919 0.186061 -0.094920 0.186060 0.005865 -0.00000 -13.3319 0.0001 -0.2914 13.3351 -80.7419 -111.3951 -91.0017 -0.0004 9.5955 0.0003 13.6377 -17.0156 3.3779 -0.0004 9.5955 0.0003 -209.0905 0.0017 -6.2222 -120.4302 0.0004 -7.2832 2.0733 -0.0002 12.4942 -0.0005 -2990.0789 -2152.6957 -217.6384 -0.0114 167.0254 -0.0030 0.0020 2.0269 0.0003 -938.0359 -580.9493 -330.1169 0.0041 65.4653 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-24T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-736.4368396 RMSD=8.075e-09 Dipole=-5.2341864,-0.0003248,-0.3581004 Quadrupole=9.4610119,-12.6506726,3.1896606,0.0008368,7.4570565,-0.0000143 PG=C01 [X(C8H5B1N6O1)] 0 2.2105197588 0.0001511501 0.1251364819 0 1.3968401475 1.2706739582 0.2333827724 0 1.3969936589 -1.2704798362 0.233268258 0 2.114160738 2.5037774208 -0.0834503814 0 2.1144626674 -2.5034684204 -0.0836757337 0 0.1673326881 1.3023502749 0.5449860779 0 0.1674904769 -1.302332559 0.5448702874 0 2.6455105495 3.4984267648 -0.3363659354 0 2.64593144 -3.4980312418 -0.336681541 0 3.3966447477 0.0002315976 -0.0799249287 0 -0.5190344666 -0.0000475454 0.8994111643 0 -1.9706027791 -0.0001141894 0.2012099816 0 -3.9164436901 -0.6800232923 -0.6720664194 0 -3.9165618493 0.6795678418 -0.6719796845 0 -4.6637194138 -1.3903947576 -1.0103849389 0 -4.663960616 1.3898530172 -1.0102075698 0 -2.7057685559 -1.0650980311 -0.1312232359 0 -2.3522371211 -2.0094037724 -0.0053930938 0 -2.7059520132 1.0647843545 -0.131089863 0 -2.352590038 2.0091370675 -0.0051404149 0 -0.7208913295 -0.0001138017 2.115276717