Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 52 53 276 (5D, 7F) def2SVP 84 84 C1[X(C8H16BN4O)] C1[X(C8H16BN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 178.9228 0 2 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.4773,-.4069,-.1434;2.5206,-.6564,.7107;3.6283,.1085,.3901;3.289,.857,-.6873;1.9828,.5294,-1.0065;2.4552,-1.3238,1.4654;4.5613,.0517,.9415;3.8687,1.5805,-1.2516;1.4163,.9552,-1.7267;-.3845,2.1252,2.2794;-1.1267,1.5713,2.8591;.4149,2.5706,2.8765;-.7815,2.8368,1.1645;-.1297,3.5639,.674;-1.9091,2.6355,.441;-2.9562,1.9244,1.0439;-2.6888,.8692,1.2274;-3.2513,2.3836,2.0045;-3.8071,1.9578,.3516;.0145,-.8369,-.0315;-1.9455,-2.2153,.469;-1.9448,-1.9789,-1.0485;-2.5685,-1.4451,.9599;-2.3868,-3.1881,.7427;-2.9593,-1.806,-1.4452;-1.5705,-2.8913,-1.5445;-.4814,-2.0483,.912;-.8842,-2.7657,1.4804;-.9683,-.8097,-1.3183;-1.7635,-.6128,-1.8918; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=87_OMe_a.log chk=87_OMe_a.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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 14 1 14 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 2 1 2 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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 10 10 10 13 13 15 16 16 16 17 20 20 21 21 21 21 22 22 22 27 29 2 5 20 3 6 4 7 5 8 9 11 12 13 14 15 16 17 18 19 23 27 29 22 23 24 27 25 26 29 28 30 1.3712 1.37 1.5288 1.3838 1.0096 1.355 1.0853 1.384 1.0853 1.0104 1.0926 1.0927 1.381 1.0928 1.3548 1.4021 1.1038 1.1048 1.0974 2.3328 1.6136 1.6194 1.5358 1.1056 1.1027 1.5387 1.1029 1.1039 1.547 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 14 13 15 15 15 17 17 18 16 1 1 27 22 22 22 23 23 24 21 21 21 25 25 26 17 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 15 16 16 16 16 16 16 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 27 29 29 29 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 14 15 15 16 17 18 19 18 19 19 23 27 29 29 23 24 27 24 27 27 25 26 29 26 29 29 21 21 28 22 30 30 103.65 129.1391 126.2577 111.3574 122.4566 126.1855 106.8048 122.7897 130.4015 106.7922 130.3837 122.8206 111.392 122.0167 126.4239 114.4356 119.6252 116.1966 122.2556 126.4326 110.8354 117.8604 112.0445 111.2545 106.9949 108.5148 108.7719 109.1952 160.341 123.2361 121.1836 106.8986 109.3731 112.4043 105.5068 106.1927 109.4389 113.8951 112.2761 108.4762 106.7898 106.2527 113.5407 109.4095 140.4496 101.8631 72.6988 103.4057 160.3248 75.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 20 20 27 27 28 28 21 21 -1 -2 174.5619 estimate D2E/DX2|estimate D2E/DX2 182.277 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 5 5 20 20 2 2 20 20 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 10 14 13 13 13 15 18 19 16 1 29 1 1 27 27 23 23 23 24 24 24 27 27 27 22 24 27 22 22 23 23 24 24 21 21 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 13 13 15 15 15 16 16 16 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 15 15 16 16 16 17 17 17 23 27 27 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 27 27 27 27 27 27 29 29 29 29 29 29 3 6 3 6 4 9 4 9 27 29 27 29 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 16 16 17 18 19 23 23 23 21 21 21 22 30 22 30 25 26 29 25 26 29 25 26 29 17 17 17 20 28 20 28 20 28 20 30 20 30 20 30 0.4408 -179.3177 -168.7661 11.4754 -0.6123 -176.1928 169.0108 -6.5697 -19.1298 -162.5299 173.9126 30.5125 -0.1141 -179.4569 179.6333 0.2906 -0.2652 -179.5861 179.0092 -0.3117 0.5658 175.9082 179.9503 -4.7073 167.2043 -21.4563 23.0958 -165.5647 19.2901 -168.541 -66.7254 54.95 174.1444 -101.4582 135.3081 16.6205 90.6793 -170.4365 -22.6514 148.4602 -127.6239 -0.1271 83.7888 -47.152 -164.2658 77.9078 70.539 -46.5748 -164.4013 -164.7757 78.1105 -39.716 -60.5725 177.9063 54.5546 37.4773 -144.7997 -80.1021 97.6209 161.2252 -21.0518 23.4407 -136.3132 147.7279 -12.026 -93.7709 106.4752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 290 A 276 A 462 290 868.4472578653 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 59 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00278 0.00351 0.00442 0.00520 0.00544 0.00657 0.00747 0.00920 0.01426 0.01720 0.02006 0.02048 0.02159 0.02366 0.02426 0.02497 0.02577 0.02816 0.03380 0.04030 0.04587 0.04804 0.05442 0.05582 0.06385 0.06706 0.07293 0.07533 0.07990 0.09207 0.09312 0.09564 0.10666 0.12007 0.12262 0.13358 0.13705 0.15704 0.15891 0.15953 0.15998 0.16007 0.16183 0.17638 0.19973 0.20933 0.21718 0.22162 0.23517 0.24103 0.25186 0.26142 0.28153 0.28533 0.29170 0.31299 0.32561 0.33255 0.33322 0.33644 0.33718 0.33988 0.34047 0.34432 0.34533 0.34563 0.35366 0.35369 0.37073 0.39717 0.42999 0.44798 0.45418 0.45889 0.46140 0.47454 0.48319 0.49106 0.50899 0.51346 0.53000 0.62255 1.51892 -5.01671774e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65783 2.65493 2.85391 2.63529 1.92197 2.55128 2.05322 2.62589 2.05322 1.90940 2.06133 2.06110 2.53460 2.06631 2.52855 2.65512 2.08311 2.08704 2.07315 5.19758 2.73872 2.72916 2.90358 2.08681 2.09401 2.74888 2.09327 2.08517 2.74731 1.91127 1.91112 1.83316 2.21421 2.23494 1.89762 2.05119 2.09738 1.89520 2.12961 2.25812 1.88836 2.26313 2.13168 1.90708 2.11666 2.14413 2.05874 2.15706 2.06680 2.11799 2.23511 1.93008 2.04994 1.92089 1.94187 1.86464 1.92383 1.90610 1.90526 1.93189 2.19335 2.21378 1.87596 1.94372 1.91751 1.80635 1.87024 1.97196 1.95479 1.91750 1.94420 1.80708 1.87421 1.94731 1.97396 1.67620 1.88956 2.03070 1.88939 2.12668 2.02013 3.92026 2.47719 0.03292 2.49052 -3.06627 -0.60867 0.01497 2.67152 3.11348 -0.51315 -0.17132 2.95340 3.02228 -0.13618 -0.07044 3.09363 -2.50684 0.65723 0.07896 -3.06955 -3.08729 0.04739 -0.05883 -2.70620 3.08906 0.44168 3.13998 0.00192 0.03603 -3.10203 -0.07774 3.06707 -1.05994 1.07776 -3.12740 -1.62547 2.50940 0.41630 1.71254 -2.99495 0.16079 -2.93852 -0.52965 0.18871 2.59757 0.56340 -1.51119 2.64526 2.63275 0.55816 -1.56857 -1.56025 2.64835 0.52162 -1.54367 2.64204 0.48067 -0.42127 -2.89846 -2.52586 1.28014 1.64321 -0.83398 -0.43903 -2.89804 1.62224 -0.83677 -2.54572 1.27846 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00001 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 0.00001 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 -0.00001 -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 -0.00001 -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 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00034 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00006 -0.00007 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 -0.00017 0.00033 0.00013 -0.00003 0.00003 -0.00034 -0.00028 -0.00019 -0.00017 0.00018 0.00019 -0.00001 0.00002 0.00018 0.00021 -0.00001 0.00006 -0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00010 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00005 0.00020 0.00020 0.00022 -0.00021 -0.00001 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1.62222 -0.83667 -2.54576 1.27854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000882 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.743118e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 10 10 10 13 13 15 16 16 16 17 20 20 21 21 21 21 22 22 22 27 29 2 5 20 3 6 4 7 5 8 9 11 12 13 14 15 16 17 18 19 23 27 29 22 23 24 27 25 26 29 28 30 1.4065 1.4049 1.5102 1.3945 1.0171 1.3501 1.0865 1.3896 1.0865 1.0104 1.0908 1.0907 1.3413 1.0934 1.338 1.405 1.1023 1.1044 1.0971 2.7504 1.4493 1.4442 1.5365 1.1043 1.1081 1.4546 1.1077 1.1034 1.4538 1.0114 1.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 14 13 15 15 15 17 17 18 16 1 1 27 22 22 22 23 23 24 21 21 21 25 25 26 17 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 15 16 16 16 16 16 16 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 27 29 29 29 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 14 15 15 16 17 18 19 18 19 19 23 27 29 29 23 24 27 24 27 27 25 26 29 26 29 29 21 21 28 22 30 30 105.0321 126.8646 128.0527 108.7256 117.5248 120.1712 108.5868 122.0174 129.3808 108.1951 129.6677 122.1361 109.2679 121.2754 122.8494 117.957 123.5902 118.4191 121.3519 128.0623 110.5856 117.4528 110.059 111.2611 106.8359 110.2273 109.2117 109.1636 110.689 125.6698 126.84 107.4846 111.3671 109.8651 103.496 107.1569 112.9848 112.0009 109.8648 111.3942 103.5383 107.3845 111.5726 113.0993 96.0394 108.2637 116.3507 108.2542 121.8498 115.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 20 27 28 21 -1 224.6144 -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 5 5 20 20 2 2 20 20 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 10 14 13 13 13 15 18 19 16 1 29 1 1 27 27 23 23 23 24 24 24 27 27 27 22 24 27 22 22 23 23 24 24 21 21 25 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 13 13 15 15 15 16 16 16 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 15 15 16 16 16 17 17 17 23 27 27 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 27 27 27 27 27 27 29 29 29 29 29 3 6 3 6 4 9 4 9 27 29 27 29 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 16 16 17 18 19 23 23 23 21 21 21 22 30 22 30 25 26 29 25 26 29 25 26 29 17 17 17 20 28 20 28 20 28 20 30 20 30 20 1.8863 142.6964 -175.6843 -34.8742 0.8579 153.0668 178.3895 -29.4015 -9.8161 169.2176 173.164 -7.8023 -4.0359 177.2518 -143.6315 37.6563 4.5242 -175.8722 -176.8884 2.7152 -3.3705 -155.054 176.9899 25.3064 179.9078 0.1102 2.0645 -177.7331 -4.4545 175.7302 -60.7304 61.7513 -179.1866 -93.1325 143.7779 23.8525 98.1213 -171.5981 9.2127 -168.3647 -30.3469 10.8123 148.8301 32.2802 -86.5848 151.5624 150.8454 31.9804 -89.8724 -89.3957 151.7393 29.8865 -88.446 151.3775 27.5406 -24.1373 -166.0696 -144.7213 73.3463 94.149 -47.7834 -25.1544 -166.0452 92.9474 -47.9434 -145.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0180071791 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 0 178.9228 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2.859142 1.615672 3.077816 3.736478 1.747379 2.312939 3.400847 4.096402 1.000000 0.000000 C8H16BN4O(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 0 178.9228 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2.90408 2.90798 2.91991 2.94060 2.96565 2.96964 2.97120 2.98977 2.99897 3.02396 3.08525 3.12466 3.13339 3.14421 3.14919 3.18793 3.20366 3.24497 3.42704 3.52726 3.55407 3.63259 3.64320 3.65470 3.72524 -19.28086 -14.47383 -14.47290 -14.38903 -14.38687 -10.35177 -10.34276 -10.32776 -10.32711 -10.32005 -10.31054 -10.30579 -10.27679 -6.87381 -1.15215 -1.10354 -0.97047 -0.96410 -0.90417 -0.84241 -0.83954 -0.78203 -0.75499 -0.72655 -0.69439 -0.65290 -0.65060 -0.64223 -0.61295 -0.59113 -0.55952 -0.55105 -0.54884 -0.54272 -0.51979 -0.51846 -0.51475 -0.50891 -0.48537 -0.46201 -0.45194 -0.44468 -0.42637 -0.42479 -0.40002 -0.39536 -0.37845 -0.37082 -0.32772 -0.29812 -0.28720 -0.25464 0.06307 0.09708 0.11978 0.12870 0.13974 0.16336 0.16634 0.17334 0.18082 0.18179 0.19117 0.19481 0.19625 0.20616 0.21134 0.21967 0.22473 0.22956 0.23216 0.24335 0.26323 0.28216 0.28313 0.29427 0.30533 0.33090 0.33755 0.34620 0.35477 0.36228 0.39437 0.40581 0.42151 0.43362 0.44420 0.45613 0.46621 0.52244 0.53057 0.53981 0.54688 0.55795 0.56442 0.57074 0.57306 0.58577 0.59116 0.60004 0.60511 0.61643 0.63122 0.64963 0.65336 0.65625 0.68460 0.70607 0.70979 0.71724 0.72176 0.73404 0.73819 0.74261 0.74639 0.75207 0.75327 0.75827 0.76528 0.77353 0.78036 0.78877 0.80867 0.80965 0.82605 0.83595 0.84001 0.85924 0.86122 0.87753 0.89274 0.91917 0.92108 0.93385 0.94363 0.95462 0.97394 1.00253 1.01510 1.03053 1.06152 1.06848 1.08861 1.10261 1.10532 1.13907 1.15524 1.18145 1.19917 1.21922 1.24682 1.26042 1.27275 1.28464 1.28726 1.29521 1.32142 1.33336 1.35093 1.37969 1.38714 1.39660 1.40039 1.40666 1.44009 1.45559 1.47159 1.53003 1.55102 1.56362 1.58548 1.60850 1.61444 1.62213 1.64908 1.66596 1.66742 1.69691 1.70899 1.72060 1.74052 1.75183 1.76377 1.77717 1.80045 1.81015 1.82487 1.83159 1.83399 1.84903 1.86568 1.87541 1.87829 1.88421 1.91190 1.93661 1.95263 1.95621 1.96417 1.97447 1.98455 1.99354 2.00742 2.01789 2.03560 2.04055 2.04287 2.05307 2.06933 2.09103 2.11151 2.12897 2.13751 2.14743 2.17020 2.20579 2.23794 2.25758 2.26707 2.27325 2.28571 2.29562 2.31132 2.34623 2.36785 2.38426 2.39268 2.42210 2.45854 2.46230 2.48447 2.49575 2.51026 2.52739 2.55488 2.56830 2.59244 2.60362 2.67214 2.70135 2.73256 2.74899 2.76859 2.77761 2.79110 2.80625 2.82091 2.84176 2.84288 2.86630 2.88905 2.90498 2.91216 2.92033 2.94284 2.96804 2.97288 2.97930 2.99201 2.99913 3.02545 3.08680 3.12540 3.13400 3.14745 3.15149 3.18808 3.20684 3.24512 3.43041 3.52929 3.55427 3.63624 3.64413 3.65718 3.72714 2-A. -0.2675 -0.8439 0.6230 1.0825 -68.5794 -84.3836 -77.5637 8.7218 -0.7227 3.8235 8.2628 -7.5413 -0.7214 8.7218 -0.7227 3.8235 -4.5889 -1.1651 -3.8434 8.2381 -10.4901 9.7957 -12.3359 1.4267 4.4909 -12.0943 -2129.3303 -1700.6360 -468.1773 42.0037 -59.2032 51.0020 45.0119 -14.7594 32.1829 -672.1749 -416.7981 -352.7679 12.9870 13.4055 25.3491 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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.2698,-.3229,-.1886;1.9573,-.0499,1.0077;3.1629,.5787,.6978;3.2908,.6258,-.6454;2.1251,.1228,-1.2102;1.408,.2625,1.8047;3.8463,.9256,1.468;4.1188,.9837,-1.2511;2.0954,-.2847,-2.1343;-.1608,2.2568,2.2062;-.7145,1.9541,3.096;.8315,2.688,2.3436;-.6504,2.1657,.9609;-.0632,2.4817,.0942;-1.8496,1.713,.5769;-2.6899,1.1824,1.5701;-2.2084,.3137,2.0483;-2.9439,1.9438,2.3286;-3.6083,.8546,1.0673;-.1142,-.9118,-.3241;-2.0751,-2.1137,.174;-2.2602,-1.3723,-1.159;-2.971,-2.0224,.813;-1.9171,-3.1941,-.0148;-2.9047,-.484,-1.0093;-2.7515,-2.0131,-1.9111;-.8983,-1.4838,.7522;-.4696,-1.964,1.5323;-.9061,-.9941,-1.529;-.8281,-.3069,-2.2669; 0.000000 1.406465 0.000000 2.276448 1.394537 0.000000 2.278845 2.228823 1.350077 0.000000 1.404929 2.230908 2.219275 1.389564 0.000000 2.081993 1.017065 2.098767 3.111222 3.102088 0.000000 3.307716 2.175293 1.086520 2.205590 3.283188 2.549177 0.000000 3.309498 3.292829 2.208155 1.086518 2.172007 4.148042 2.733294 0.000000 2.113926 3.153744 3.147326 2.115419 1.010410 4.035715 4.184098 2.546210 0.000000 3.799550 3.353177 4.017328 4.765060 4.631554 2.569023 4.286498 5.647091 5.512697 0.000000 4.462097 3.938949 4.762102 5.639579 5.473568 3.005682 4.950666 6.572680 6.345327 1.090811 0.000000 3.958461 3.247787 3.548725 4.385760 4.569791 2.550674 3.600200 5.160737 5.521409 1.090685 1.869486 0.000000 3.346849 3.422144 4.138756 4.525976 4.073103 2.927684 4.692020 5.388460 4.808705 1.341251 2.146553 2.093077 0.000000 3.118105 3.365399 3.793941 3.903983 3.471980 3.164660 4.426384 4.641533 4.156794 2.126189 3.116580 2.429611 1.093444 0.000000 3.802841 4.217309 5.140688 5.394437 4.639048 3.771391 5.818667 6.284564 5.186943 2.408778 2.773458 3.355620 1.338050 2.003710 0.000000 4.586750 4.840602 5.948231 6.402156 5.660134 4.206491 6.542075 7.372782 6.226846 2.820571 2.612724 3.907204 2.344761 3.281141 1.405027 0.000000 4.184112 4.309037 5.544820 6.131450 5.425247 3.624962 6.113123 7.167183 6.031111 2.827181 2.453560 3.868522 2.653245 3.622162 2.061963 1.102336 0.000000 5.406442 5.453561 6.466579 7.032335 6.444692 4.694747 6.919839 7.976129 7.090705 2.803295 2.357778 3.848119 2.679600 3.685112 2.078270 1.104414 1.810172 0.000000 5.172983 5.638907 6.786915 7.112222 6.212448 5.104674 7.465686 8.068481 6.639282 3.892104 3.701126 4.970171 3.237233 4.020185 2.017556 1.097065 1.792927 1.794086 0.000000 1.510224 2.609119 3.742369 3.749916 2.621115 2.868381 4.719438 4.729782 2.924430 4.055220 4.502265 4.579271 3.377827 3.419579 3.273106 3.822006 3.393475 4.816491 4.155094 0.000000 3.811453 4.605913 5.912717 6.080271 4.955792 4.520793 6.780478 7.070319 5.105491 5.186154 5.190020 6.017690 4.578508 5.017171 3.854548 3.632001 3.069771 4.675587 3.458286 2.353241 0.000000 3.808472 4.922480 6.055145 5.922056 4.633507 4.991200 7.033580 6.800856 4.594044 5.376174 5.617768 6.189832 4.427568 4.609888 3.563961 3.762854 3.623876 4.860867 3.425363 2.348327 1.536510 0.000000 4.677232 5.311951 6.663649 6.953483 5.887785 5.037863 7.456251 7.972648 6.113462 5.305626 5.110361 6.244189 4.790332 5.409114 3.907253 3.304902 2.750439 4.245977 2.957618 3.269220 1.104292 2.194702 0.000000 4.293121 5.093375 6.367765 6.489388 5.363818 5.129830 7.237937 7.444103 5.390405 6.142521 6.134125 6.907747 5.593270 5.971925 4.943208 4.718381 4.080033 5.739763 4.519236 2.924898 1.108103 2.178503 1.780251 0.000000 4.257532 5.281652 6.392181 6.304704 5.070316 5.203401 7.328042 7.179358 5.128987 5.037915 5.253032 5.938293 3.998057 4.252900 2.907982 3.078275 3.235743 4.127627 2.568849 2.905113 2.178206 1.107713 2.385737 3.051133 0.000000 4.689892 5.877591 6.964482 6.713843 5.369807 6.023850 7.974022 7.524465 5.150648 6.472728 6.705120 7.282944 5.488650 5.608142 4.570328 4.725805 4.624505 5.802541 4.222404 3.269073 2.194385 1.103423 2.732982 2.384753 1.781842 0.000000 2.633192 3.205568 4.555255 4.894151 3.946310 3.078352 5.369250 5.939138 4.328014 4.080459 4.164835 4.788403 3.663866 4.105536 3.339970 3.314698 2.574338 4.291618 3.593230 1.449269 1.454647 2.349488 2.142424 2.133447 2.851016 3.287528 0.000000 2.946256 3.135092 4.511865 5.058699 4.313772 2.925242 5.194345 6.122890 4.779402 4.285461 4.225726 4.898239 4.173028 4.690177 4.042036 3.851150 2.911698 4.693376 4.244094 2.163217 2.108314 3.286273 2.603465 2.449888 3.818389 4.131161 1.011401 0.000000 2.642345 3.940208 4.897878 4.584673 3.246152 4.248221 5.937370 5.407292 3.143004 5.007563 5.488047 5.619108 4.031010 3.927637 3.557185 4.186052 4.025329 5.259752 4.178537 1.444207 2.349527 1.453813 3.287293 2.855700 2.127165 2.142389 2.333200 3.240798 0.000000 2.953071 4.306599 5.049883 4.523758 3.165829 4.679899 6.108803 5.212394 2.926521 5.198688 5.821071 5.742844 4.069825 3.733085 3.634666 4.517341 4.572858 5.537230 4.493940 2.156376 3.282913 2.100856 4.125632 3.820187 2.434237 2.595626 3.241124 4.160301 1.011319 0.000000 C8H16BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:-1.2805,.7545,.1309;-1.9329,-.1192,1.0193;-3.2475,-.296,.5888;-3.4617,.5021,-.4789;-2.2609,1.1197,-.8068;-1.4014,-.9093,1.3766;-3.9345,-.9675,1.0964;-4.3748,.679,-1.0405;-2.2143,2.0014,-1.298;-.1915,-2.8833,.2633;.4593,-3.2483,1.0589;-1.2348,-3.2013,.2698;.2312,-2.1014,-.7411;-.4535,-1.7574,-1.5212;1.4667,-1.6374,-.9615;2.4459,-1.917,.0066;2.1561,-1.478,.9753;2.6051,-3.0047,.1126;3.3763,-1.4488,-.3381;.1757,1.1539,.1587;2.3454,1.5859,.961;2.3157,1.8006,-.5602;3.2473,1.0293,1.2712;2.3712,2.5651,1.479;2.7995,.9449,-1.0706;2.8674,2.7116,-.8489;1.1119,.8617,1.2257;.8229,.806,2.1934;.8962,1.8724,-.8661;.6532,1.7932,-1.8446; 0.8434538 0.5586496 0.4023716 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= 289 289 289 289 289 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 1 0.7545 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 C N C C N H H H H C H H C H O C H H H B C C H H H H N H N H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 14 1 14 1 0.03947 0.05461 -0.00419 -0.00590 0.05390 -0.00326 -0.00047 -0.00040 -0.00333 0.00300 0.00014 0.00005 0.00233 -0.00015 0.00072 0.00061 0.00003 0.00003 0.00000 0.05236 -0.00365 -0.00238 0.00088 -0.00015 0.00004 0.00120 0.01044 -0.00181 0.00229 -0.00009 44.37714 17.64349 -4.70897 -6.63357 17.41632 -14.55483 -2.12035 -1.79250 -14.86387 3.36704 0.62374 0.21655 2.61859 -0.69070 -0.43636 0.69025 0.14162 0.15169 0.00350 75.09724 -4.10706 -2.67377 3.94549 -0.66366 0.19653 5.35336 3.37313 -8.10305 0.73962 -0.41245 15.83487 6.29564 -1.68028 -2.36702 6.21458 -5.19353 -0.75659 -0.63961 -5.30380 1.20144 0.22257 0.07727 0.93438 -0.24646 -0.15570 0.24630 0.05054 0.05413 0.00125 26.79656 -1.46550 -0.95407 1.40785 -0.23681 0.07013 1.91021 1.20362 -2.89137 0.26392 -0.14717 14.80262 5.88524 -1.57074 -2.21272 5.80946 -4.85497 -0.70727 -0.59791 -4.95805 1.12312 0.20806 0.07223 0.87347 -0.23039 -0.14555 0.23024 0.04724 0.05060 0.00117 25.04974 -1.36997 -0.89187 1.31607 -0.22137 0.06556 1.78569 1.12516 -2.70289 0.24671 -0.13758 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 -0.141855 -0.093454 -0.002504 -0.000345 -0.068795 -0.017150 0.003732 0.000711 -0.009010 -0.001843 0.000185 -0.001232 0.000790 -0.000782 -0.000145 0.001769 0.003528 0.001055 0.001479 -0.043579 0.002566 -0.001205 0.004493 0.001187 0.002371 -0.000887 -0.034055 -0.004881 0.020701 0.001026 0.270567 0.227770 0.015304 0.008500 0.221184 -0.006417 -0.001899 0.000179 -0.011680 0.001027 0.000092 0.001717 0.007173 0.002571 0.004578 -0.000313 -0.001252 -0.000171 -0.000566 0.128168 -0.000722 0.000486 -0.002338 0.000547 -0.000559 0.002858 0.088772 0.002153 0.013236 -0.005062 -0.128712 -0.134316 -0.012800 -0.008156 -0.152389 0.023568 -0.001833 -0.000890 0.020689 0.000816 -0.000278 -0.000485 -0.007963 -0.001789 -0.004433 -0.001456 -0.002276 -0.000884 -0.000913 -0.084589 -0.001843 0.000719 -0.002155 -0.001733 -0.001812 -0.001971 -0.054717 0.002728 -0.033938 0.004036 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 -0.131591 -0.246894 -0.004410 -0.000607 -0.268425 -0.004639 0.002706 0.003733 -0.007140 0.000054 -0.002093 -0.001196 -0.012083 -0.001407 -0.006059 -0.001738 -0.001983 -0.001060 -0.000839 -0.089854 0.004499 0.006169 0.002186 0.002954 0.002639 0.002683 -0.096253 0.002654 -0.086970 0.001593 0.041613 0.106833 0.001207 0.003797 0.112209 0.002358 -0.003828 0.002930 -0.015593 0.001176 0.001638 0.000527 0.002687 0.000454 0.000556 -0.000256 0.000678 0.000366 -0.000440 0.028035 0.000756 0.000666 0.001431 0.000995 -0.001078 -0.000273 0.041693 0.009590 0.054152 -0.009808 -0.145431 -0.205331 -0.007652 -0.004605 -0.180935 0.012588 -0.001393 0.002676 0.002587 -0.002180 -0.001765 -0.001707 -0.002977 0.001121 -0.001058 0.000421 -0.000065 -0.000170 0.000132 -0.061376 0.000882 0.003281 0.000609 0.000668 -0.000739 -0.001357 -0.071383 0.008203 -0.056205 -0.006484 0.9323 0.3239 0.1607 -0.2438 0.2347 0.941 -0.2671 0.9165 -0.2978 -0.1804 -0.1758 0.3562 -24.207 -23.587 47.794 -8.638 -8.416 17.054 -8.075 -7.868 15.942 1 C 13 0.5861 0.5728 0.5731 -0.6793 -0.0382 0.7329 -0.4417 0.8188 -0.3667 -0.2303 -0.2226 0.4529 -8.882 -8.586 17.468 -3.169 -3.064 6.233 -2.963 -2.864 5.827 2 N 14 -0.007 0.2458 0.9693 0.9766 0.2101 -0.0462 -0.215 0.9463 -0.2415 -0.0147 -0.0035 0.0183 -1.979 -0.471 2.45 -0.706 -0.168 0.874 -0.66 -0.157 0.817 3 C 13 -0.3291 0.2117 0.9203 0.9311 0.2352 0.2788 -0.1575 0.9486 -0.2745 -0.0106 6.0E-4 0.0099 -1.419 0.086 1.333 -0.506 0.031 0.476 -0.473 0.029 0.445 4 C 13 0.7868 0.2391 -0.569 0.3817 0.5359 0.7531 -0.485 0.8097 -0.3304 -0.2315 -0.2243 0.4558 -8.929 -8.65 17.579 -3.186 -3.086 6.272 -2.978 -2.885 5.864 5 N 14 0.8694 0.4603 -0.1797 -0.4939 0.8199 -0.2895 0.0141 0.3404 0.9402 -0.0201 -0.0081 0.0282 -10.721 -4.304 15.025 -3.825 -1.536 5.361 -3.576 -1.436 5.012 6 H 1 0.4497 0.0145 0.8931 -0.3026 0.9432 0.1371 0.8404 0.3319 -0.4285 -0.0038 -0.003 0.0068 -2.018 -1.585 3.603 -0.72 -0.565 1.286 -0.673 -0.529 1.202 7 H 1 0.7224 -0.6806 -0.1223 -0.2538 -0.4255 0.8686 0.6432 0.5964 0.4801 -0.0033 -0.0031 0.0064 -1.762 -1.631 3.393 -0.629 -0.582 1.211 -0.588 -0.544 1.132 8 H 1 0.7641 0.5918 0.2566 -0.5014 0.7952 -0.3409 -0.4058 0.1318 0.9044 -0.0198 -0.0083 0.0281 -10.552 -4.421 14.973 -3.765 -1.578 5.343 -3.52 -1.475 4.994 9 H 1 0.8196 -0.3067 -0.4839 0.5514 0.6519 0.5206 0.1558 -0.6935 0.7034 -0.0026 -7.0E-4 0.0032 -0.343 -0.09 0.433 -0.122 -0.032 0.154 -0.114 -0.03 0.144 10 C 13 0.526 0.7913 0.3117 -0.599 0.0845 0.7963 -0.6038 0.6055 -0.5185 -0.002 -0.0017 0.0037 -1.064 -0.905 1.969 -0.38 -0.323 0.703 -0.355 -0.302 0.657 11 H 1 0.8859 0.4161 0.2051 -0.3608 0.3401 0.8684 -0.2916 0.8433 -0.4515 -0.0017 -0.0014 0.003 -0.892 -0.732 1.624 -0.318 -0.261 0.58 -0.298 -0.244 0.542 12 H 1 -0.5923 -0.3079 0.7445 0.5332 0.543 0.6488 -0.6041 0.7812 -0.1575 -0.0089 -0.0082 0.0171 -1.19 -1.107 2.297 -0.425 -0.395 0.82 -0.397 -0.369 0.766 13 C 13 -0.4787 -0.3149 0.8196 0.8229 0.1645 0.5438 -0.306 0.9348 0.1804 -0.0025 -8.0E-4 0.0032 -1.326 -0.407 1.733 -0.473 -0.145 0.618 -0.442 -0.136 0.578 14 H 1 0.2856 0.2937 0.9122 0.7768 0.4866 -0.3998 -0.5613 0.8228 -0.0892 -0.0046 -0.0042 0.0088 0.333 0.306 -0.639 0.119 0.109 -0.228 0.111 0.102 -0.213 15 O 17 -0.202 -0.5205 0.8296 0.4636 0.6953 0.5491 0.8627 -0.4955 -0.1009 -0.0017 -0.0011 0.0028 -0.222 -0.153 0.375 -0.079 -0.055 0.134 -0.074 -0.051 0.125 16 C 13 -0.208 -0.3049 0.9294 0.2811 0.8915 0.3553 0.9369 -0.3352 0.0998 -0.0024 -0.0019 0.0043 -1.284 -1.015 2.299 -0.458 -0.362 0.82 -0.428 -0.339 0.767 17 H 1 -0.2292 -0.0998 0.9682 0.4612 0.8648 0.1983 0.8572 -0.492 0.1522 -0.001 -8.0E-4 0.0017 -0.508 -0.413 0.922 -0.181 -0.148 0.329 -0.17 -0.138 0.308 18 H 1 0.2118 0.1149 0.9705 0.3024 0.9366 -0.1769 0.9293 -0.331 -0.1636 -0.001 -9.0E-4 0.0019 -0.53 -0.46 0.99 -0.189 -0.164 0.353 -0.177 -0.153 0.33 19 H 1 -0.17 0.1917 0.9666 0.9081 0.4113 0.0782 -0.3826 0.8911 -0.244 -0.1017 -0.0819 0.1836 -17.411 -14.017 31.427 -6.213 -5.002 11.214 -5.808 -4.675 10.483 20 B 11 -0.5525 0.8203 -0.1479 -0.2028 0.0398 0.9784 0.8085 0.5706 0.1444 -0.0039 -0.002 0.0059 -0.525 -0.264 0.788 -0.187 -0.094 0.281 -0.175 -0.088 0.263 21 C 13 0.6985 -0.6781 0.2286 -0.4479 -0.1651 0.8787 0.5581 0.7162 0.4191 -0.007 -2.0E-4 0.0072 -0.936 -0.032 0.968 -0.334 -0.011 0.345 -0.312 -0.011 0.323 22 C 13 -0.214 0.9308 -0.2965 -0.2683 0.2359 0.934 0.9393 0.2794 0.1993 -0.003 -0.0024 0.0054 -1.619 -1.287 2.906 -0.578 -0.459 1.037 -0.54 -0.429 0.969 23 H 1 0.6326 -0.5427 -0.5526 0.2508 -0.5315 0.8091 0.7328 0.6504 0.2001 -0.0022 -0.0019 0.0041 -1.183 -0.994 2.177 -0.422 -0.355 0.777 -0.395 -0.332 0.726 24 H 1 -0.2559 0.7102 0.6559 0.4773 -0.4972 0.7246 0.8407 0.4984 -0.2117 -0.0022 -0.002 0.0042 -1.17 -1.075 2.245 -0.417 -0.384 0.801 -0.39 -0.359 0.749 25 H 1 -0.5853 0.4516 0.6735 0.6792 -0.1806 0.7114 0.4429 0.8737 -0.201 -0.0026 -0.0019 0.0045 -1.411 -1.007 2.417 -0.503 -0.359 0.862 -0.471 -0.336 0.806 26 H 1 0.8261 0.2446 -0.5077 0.3336 0.5138 0.7904 -0.4542 0.8223 -0.3429 -0.0882 -0.0835 0.1717 -3.401 -3.221 6.622 -1.213 -1.149 2.363 -1.134 -1.075 2.209 27 N 14 0.7571 0.2163 -0.6164 -0.4967 0.8035 -0.3282 0.4243 0.5547 0.7158 -0.0119 -0.0028 0.0148 -6.366 -1.514 7.88 -2.271 -0.54 2.812 -2.123 -0.505 2.629 28 H 1 0.3429 0.7331 0.5873 -0.6742 -0.2433 0.6973 0.6541 -0.6351 0.4108 -0.0725 -0.0667 0.1392 -2.795 -2.572 5.367 -0.997 -0.918 1.915 -0.932 -0.858 1.79 29 N 14 -1.05244500e-01 -3.31999369e-01 2.45117650e-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 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 1 1 1 1 7 1 7 1 -0.029779593 0.000103363 0.007592586 0.007404199 -0.006675807 0.012169349 -0.001060527 0.000534199 -0.000931463 -0.001163983 -0.001205343 0.000624204 0.002928568 0.010694695 -0.013607977 0.000380788 0.000801568 -0.000655009 -0.000156624 -0.000094599 0.000105186 -0.000140969 -0.000046129 -0.000148021 0.001576189 -0.001016762 0.000114281 -0.026515410 0.046086206 -0.015990950 0.003573352 -0.009443129 -0.004277003 0.007760234 -0.007006003 -0.005364442 0.004897641 -0.036390652 0.019311388 0.000089583 0.000475637 -0.000101007 0.009615645 0.008016153 0.006868672 0.000141859 -0.003220049 -0.000211354 0.001380413 -0.000031986 -0.001053373 0.000416760 0.000158810 -0.000245814 0.000364847 0.000151912 -0.000104496 -0.031637555 -0.050515358 -0.016387268 -0.000460936 0.034817977 -0.035600907 0.028252696 -0.022277634 0.025623216 -0.004371769 0.001103144 0.000016879 0.004050528 -0.004147169 -0.000370526 -0.001208525 0.005260576 0.000034631 0.000174593 -0.003257456 -0.000470877 -0.044879308 0.042980370 -0.064357036 0.057032341 -0.013245093 0.045398067 -0.002404376 -0.061270147 0.059432535 0.013739336 0.068658708 -0.017413475 0.068658708 0.021376893 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7544 0.7544 0.7544 0.7545 0.7545 0.7546 0.7546 0.7546 0.7546 0.7546 0.7545 0.7544 0.7545 0.7545 0.7546 0.7545 0.7545 0.7546 0.7546 0.7546 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7548 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7547 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -632.900012752244 -632.900013463743 -0.000000711499 -632.900013514728 -0.000000050985 -632.900013516749 -0.000000002020 -632.900013517529 -0.000000000780 -632.900013517602 -0.000000000073 -632.900013517622 -0.000000000020 -632.900013517628 -0.000000000007 -632.900013517625 0.000000000003 -632.900013518 9 0.7547 6.262319947130e+02 -3.305559474280e+03 1.129601081339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688386 LenY= 1572603845 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. 0.7547 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N C C N H H H H C H H C H O C H H H B C C H H H H N H N H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 14 1 14 1 0.05829 0.08268 -0.00151 -0.00748 0.06105 0.00538 -0.00055 -0.00022 0.00034 0.00019 -0.00002 0.00014 0.00202 0.00017 0.00198 -0.00009 0.00010 0.00014 -0.00001 -0.00566 -0.00213 -0.00233 0.00047 0.00084 0.00105 0.00059 0.01000 0.00005 0.01432 0.00004 65.52976 26.71299 -1.70169 -8.41209 19.72569 24.05068 -2.45514 -0.99435 1.49785 0.21566 -0.09055 0.64385 2.27002 0.77069 -1.20061 -0.10626 0.43303 0.62351 -0.04107 -8.12235 -2.39595 -2.61531 2.07954 3.77358 4.70784 2.64627 3.23032 0.20177 4.62616 0.19116 23.38265 9.53186 -0.60721 -3.00164 7.03862 8.58188 -0.87606 -0.35481 0.53447 0.07695 -0.03231 0.22974 0.81000 0.27500 -0.42841 -0.03792 0.15451 0.22248 -0.01466 -2.89826 -0.85494 -0.93321 0.74203 1.34651 1.67988 0.94426 1.15266 0.07200 1.65073 0.06821 21.85837 8.91049 -0.56762 -2.80597 6.57978 8.02244 -0.81895 -0.33168 0.49963 0.07194 -0.03020 0.21477 0.75720 0.25707 -0.40048 -0.03544 0.14444 0.20798 -0.01370 -2.70933 -0.79920 -0.87237 0.69366 1.25873 1.57037 0.88270 1.07752 0.06730 1.54312 0.06376 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 -0.235301 -0.228367 -0.005950 0.013410 -0.217520 -0.012210 0.002974 0.005744 -0.023136 -0.002324 -0.000746 -0.001953 -0.003554 -0.003228 -0.005009 0.001008 0.001363 0.000384 0.001486 -0.017712 0.004512 0.005084 0.003165 0.001974 0.003477 0.002553 -0.023893 -0.001327 -0.050331 -0.003016 0.208638 -0.043471 0.009694 -0.005210 0.004608 0.011724 0.000348 -0.003227 0.016258 0.004676 0.002143 0.004213 0.003565 0.004310 0.008821 -0.000165 0.000378 0.000569 -0.000361 0.050351 -0.002341 -0.002545 -0.001772 -0.000731 -0.002008 -0.001013 0.072741 -0.005291 0.106029 -0.004175 0.026663 0.271838 -0.003744 -0.008201 0.212913 0.000486 -0.003321 -0.002517 0.006878 -0.002352 -0.001396 -0.002259 -0.000011 -0.001081 -0.003813 -0.000843 -0.001741 -0.000953 -0.001126 -0.032639 -0.002171 -0.002539 -0.001393 -0.001244 -0.001469 -0.001540 -0.048848 0.006618 -0.055699 0.007191 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 -0.162110 -0.058206 0.004222 0.001593 -0.097011 -0.017924 0.005493 0.000211 -0.002767 -0.001327 -0.001663 -0.000403 -0.003148 -0.002840 -0.010032 -0.002285 -0.002737 -0.001370 -0.001236 -0.016743 0.002192 0.001484 0.000440 0.002293 -0.000101 0.001919 -0.049456 -0.000099 -0.016357 0.001931 -0.129697 -0.100691 -0.001863 0.001763 -0.124285 0.010623 -0.002355 0.002602 -0.001853 0.000067 0.000327 -0.000268 -0.000470 -0.001015 -0.005562 -0.000475 0.000812 -0.000001 -0.000286 -0.011222 0.001491 -0.000800 0.000996 0.001527 -0.001600 -0.000758 -0.004235 0.002889 -0.005856 -0.001483 0.395772 0.324882 0.018423 -0.005306 0.345346 -0.017214 -0.001720 -0.000766 -0.022076 0.000495 -0.000748 0.000274 0.005001 0.005012 0.012269 0.000498 -0.000351 -0.000055 0.000186 0.046550 -0.000361 -0.001043 0.000102 0.000811 0.000017 -0.000308 0.019597 -0.001733 0.023155 -0.002889 0.6585 -0.3253 0.6786 0.7106 0.5656 -0.4185 -0.2477 0.7579 0.6036 -0.2889 -0.2879 0.5768 -38.766 -38.638 77.404 -13.833 -13.787 27.62 -12.931 -12.888 25.819 1 C 13 0.7041 -0.5344 0.4676 0.6921 0.6638 -0.2836 -0.1589 0.5233 0.8372 -0.2511 -0.2429 0.494 -9.683 -9.37 19.053 -3.455 -3.343 6.798 -3.23 -3.125 6.355 2 N 14 0.3158 -0.5591 0.7666 0.9451 0.1138 -0.3063 0.0841 0.8212 0.5644 -0.0179 -0.0048 0.0228 -2.409 -0.649 3.058 -0.859 -0.232 1.091 -0.803 -0.217 1.02 3 C 13 -0.0912 0.6024 0.7929 -0.0136 0.7954 -0.6059 0.9957 0.0661 0.0644 -0.0124 -0.0012 0.0136 -1.669 -0.16 1.829 -0.595 -0.057 0.653 -0.557 -0.054 0.61 4 C 13 0.6913 0.657 -0.3009 0.6903 -0.4775 0.5436 -0.2135 0.5835 0.7836 -0.2556 -0.2483 0.5039 -9.859 -9.576 19.435 -3.518 -3.417 6.935 -3.289 -3.194 6.483 5 N 14 0.898 0.4294 -0.0958 -0.1519 0.5071 0.8484 -0.4129 0.7473 -0.5206 -0.0219 -0.0117 0.0336 -11.693 -6.245 17.938 -4.172 -2.229 6.401 -3.9 -2.083 5.984 6 H 1 0.5109 -0.3196 0.798 -0.3982 0.7348 0.5492 0.7618 0.5984 -0.2482 -0.0041 -0.0039 0.0081 -2.209 -2.089 4.298 -0.788 -0.745 1.534 -0.737 -0.697 1.434 7 H 1 -0.198 0.698 0.6882 0.1944 0.7161 -0.6704 0.9607 -0.0011 0.2775 -0.004 -0.0025 0.0065 -2.157 -1.309 3.466 -0.77 -0.467 1.237 -0.719 -0.437 1.156 8 H 1 0.9709 0.1631 0.1752 -0.2387 0.607 0.758 -0.0172 0.7778 -0.6283 -0.0239 -0.0102 0.0342 -12.77 -5.452 18.222 -4.557 -1.945 6.502 -4.26 -1.819 6.078 9 H 1 0.85 0.1872 -0.4924 0.4956 0.0327 0.8679 -0.1786 0.9818 0.0649 -0.0027 -0.0023 0.005 -0.356 -0.308 0.664 -0.127 -0.11 0.237 -0.119 -0.103 0.222 10 C 13 0.1808 0.2729 0.9449 0.8951 0.3525 -0.273 -0.4076 0.8951 -0.1806 -0.0015 -0.0015 0.0031 -0.827 -0.801 1.628 -0.295 -0.286 0.581 -0.276 -0.267 0.543 11 H 1 0.4984 -0.0055 0.8669 0.8643 0.0801 -0.4965 -0.0667 0.9968 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-0.002 -0.0019 0.004 -1.074 -1.035 2.108 -0.383 -0.369 0.752 -0.358 -0.345 0.703 25 H 1 -0.4132 0.9036 -0.1132 0.0996 0.1684 0.9807 0.9052 0.3939 -0.1596 -0.0019 -0.0017 0.0035 -0.988 -0.891 1.879 -0.353 -0.318 0.67 -0.33 -0.297 0.627 26 H 1 -0.3212 -0.2677 0.9084 0.8669 0.3031 0.3958 -0.3813 0.9146 0.1347 -0.0531 -0.0431 0.0962 -2.049 -1.663 3.712 -0.731 -0.593 1.324 -0.683 -0.555 1.238 27 N 14 -0.0863 0.9833 0.1604 0.9496 0.1299 -0.2853 0.3014 -0.1277 0.9449 -0.0056 -0.0022 0.0078 -2.969 -1.178 4.148 -1.06 -0.42 1.48 -0.99 -0.393 1.384 28 H 1 0.387 -0.0896 0.9177 0.9161 0.1506 -0.3716 -0.1049 0.9845 0.1404 -0.0604 -0.0506 0.1111 -2.331 -1.953 4.284 -0.832 -0.697 1.529 -0.777 -0.652 1.429 29 N 14 PT59608.400S 2024-09-22T21:49:07.000 -19.28273 -14.46580 -14.45743 -14.40035 -14.39748 -10.34934 -10.33981 -10.31941 -10.31582 -10.30950 -10.30725 -10.30241 -10.27629 -6.81491 -1.15851 -1.08516 -0.99438 -0.96505 -0.91083 -0.84699 -0.83084 -0.78837 -0.77934 -0.71474 -0.68020 -0.66123 -0.64877 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0.75839 0.76249 0.76871 0.77199 0.77985 0.78677 0.79128 0.79702 0.80962 0.82333 0.82720 0.83643 0.84787 0.86495 0.88296 0.88678 0.91389 0.92200 0.92549 0.94784 0.98119 0.98482 0.99728 1.01496 1.03408 1.05008 1.06651 1.08407 1.09538 1.10640 1.13101 1.15071 1.18011 1.19394 1.19941 1.21191 1.22478 1.23748 1.26472 1.28363 1.29278 1.30861 1.32175 1.33791 1.35216 1.35865 1.39038 1.39898 1.43908 1.44873 1.47041 1.51331 1.52735 1.56757 1.58271 1.61661 1.62022 1.63132 1.65426 1.70319 1.70718 1.72070 1.73347 1.75171 1.77634 1.78300 1.79180 1.81289 1.82281 1.82883 1.83141 1.85032 1.85813 1.87222 1.87499 1.89195 1.90089 1.90594 1.91536 1.92653 1.93051 1.95307 1.95661 1.96682 1.97193 1.97814 1.99269 1.99892 2.01258 2.01795 2.03875 2.04379 2.05123 2.07507 2.08781 2.09125 2.10121 2.11199 2.13125 2.13928 2.16688 2.21741 2.24008 2.25170 2.27803 2.28659 2.33006 2.34354 2.35065 2.35780 2.36827 2.41065 2.41330 2.41788 2.42744 2.44610 2.48274 2.51675 2.52234 2.52984 2.53505 2.56589 2.58517 2.66405 2.70721 2.72630 2.73541 2.75551 2.76817 2.79377 2.81813 2.85484 2.87950 2.88366 2.89680 2.90500 2.92864 2.93893 2.95293 2.97220 2.98884 2.99821 3.01816 3.03628 3.04929 3.07862 3.08937 3.11852 3.16530 3.17290 3.19227 3.22085 3.24145 3.25091 3.28851 3.42274 3.48063 3.49363 3.57671 3.58713 3.64899 3.70006 2-A. -1.79700430e-01 -1.24407027e-01 3.42345005e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4568 -0.3162 0.0870 0.5623 -73.3200 -84.9908 -79.5254 -0.9017 4.6122 -6.7576 5.9588 -5.7121 -0.2467 -0.9017 4.6122 -6.7576 -8.7737 3.0777 -2.8303 -1.4777 -4.3384 -8.4390 -0.8023 6.7594 -0.1798 9.8965 -2007.3104 -1444.4576 -378.9106 -21.0034 31.7915 -31.0295 -33.9929 10.9948 -16.4065 -552.0305 -427.7827 -283.0714 -44.8453 18.2610 1.5651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -632.9000135 0.754657 0. 0.750015 9.313E-9 4.824E-6 3.1480905,-6.681039,3.5329485,3.4714966,-2.9788411,-1.3630816 C01 [X(C8H16B1N4O1)] 0.1687827 0.1091748 0.092383 0.000002727 -0.000008194 -0.000013679 -0.000002146 -0.000006629 0.000012554 0.000007936 0.000010598 -0.000003304 -0.000009717 0.000000445 0.000001524 0.000007306 -0.000008193 0.000005548 -0.000003477 0.000004454 0.000000165 0.000000381 -0.000001287 0.000000340 0.000001990 -0.000004642 0.000000044 -0.000000858 0.000002312 0.000000949 0.000003612 0.000003293 -0.000001135 -0.000001350 0.000002252 -0.000002304 -0.000000322 0.000000235 -0.000001991 0.000011135 -0.000000024 0.000003788 -0.000001162 0.000000619 -0.000001431 -0.000004624 -0.000001472 -0.000005322 -0.000006735 -0.000000062 -0.000000888 0.000000329 0.000003483 0.000001463 -0.000000447 0.000001479 -0.000001923 0.000000307 0.000001150 -0.000001436 0.000007004 0.000009997 0.000011114 -0.000009831 0.000004412 0.000001428 -0.000000975 -0.000000954 0.000004575 0.000002457 -0.000004742 0.000006141 -0.000001724 -0.000000165 0.000001594 -0.000002634 -0.000002034 -0.000001449 -0.000001499 -0.000000550 -0.000000057 -0.000001986 -0.000008696 -0.000007429 0.000000066 0.000005422 0.000001657 0.000003532 -0.000003710 -0.000011122 0.000000706 0.000001199 0.000000589 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.2698,-.3229,-.1886;1.9573,-.0499,1.0077;3.1629,.5787,.6978;3.2908,.6258,-.6454;2.1251,.1228,-1.2102;1.408,.2625,1.8047;3.8463,.9256,1.468;4.1188,.9837,-1.2511;2.0954,-.2847,-2.1343;-.1608,2.2568,2.2062;-.7145,1.9541,3.096;.8315,2.688,2.3436;-.6504,2.1657,.9609;-.0632,2.4817,.0942;-1.8496,1.713,.5769;-2.6899,1.1824,1.5701;-2.2084,.3137,2.0483;-2.9439,1.9438,2.3286;-3.6083,.8546,1.0673;-.1142,-.9118,-.3241;-2.0751,-2.1137,.174;-2.2602,-1.3723,-1.159;-2.971,-2.0224,.813;-1.9171,-3.1941,-.0148;-2.9047,-.484,-1.0093;-2.7515,-2.0131,-1.9111;-.8983,-1.4838,.7522;-.4696,-1.964,1.5323;-.9061,-.9941,-1.529;-.8281,-.3069,-2.2669; Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 84 C1[X(C8H16BN4O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.2698,-.3229,-.1886;1.9573,-.0499,1.0077;3.1629,.5787,.6978;3.2908,.6258,-.6454;2.1251,.1228,-1.2102;1.408,.2625,1.8047;3.8463,.9256,1.468;4.1188,.9837,-1.2511;2.0954,-.2847,-2.1343;-.1608,2.2568,2.2062;-.7145,1.9541,3.096;.8315,2.688,2.3436;-.6504,2.1657,.9609;-.0632,2.4817,.0942;-1.8496,1.713,.5769;-2.6899,1.1824,1.5701;-2.2084,.3137,2.0483;-2.9439,1.9438,2.3286;-3.6083,.8546,1.0673;-.1142,-.9118,-.3241;-2.0751,-2.1137,.174;-2.2602,-1.3723,-1.159;-2.971,-2.0224,.813;-1.9171,-3.1941,-.0148;-2.9047,-.484,-1.0093;-2.7515,-2.0131,-1.9111;-.8983,-1.4838,.7522;-.4696,-1.964,1.5323;-.9061,-.9941,-1.529;-.8281,-.3069,-2.2669; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 14 1 14 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 2 1 2 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_OMe_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 10 10 10 13 13 15 16 16 16 17 20 20 21 21 21 21 22 22 22 27 29 2 5 20 3 6 4 7 5 8 9 11 12 13 14 15 16 17 18 19 23 27 29 22 23 24 27 25 26 29 28 30 1.4065 1.4049 1.5102 1.3945 1.0171 1.3501 1.0865 1.3896 1.0865 1.0104 1.0908 1.0907 1.3413 1.0934 1.338 1.405 1.1023 1.1044 1.0971 2.7504 1.4493 1.4442 1.5365 1.1043 1.1081 1.4546 1.1077 1.1034 1.4538 1.0114 1.0113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 14 13 15 15 15 17 17 18 16 1 1 27 22 22 22 23 23 24 21 21 21 25 25 26 17 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 15 16 16 16 16 16 16 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 27 29 29 29 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 14 15 15 16 17 18 19 18 19 19 23 27 29 29 23 24 27 24 27 27 25 26 29 26 29 29 21 21 28 22 30 30 105.0321 126.8646 128.0527 108.7256 117.5248 120.1712 108.5868 122.0174 129.3808 108.1951 129.6677 122.1361 109.2679 121.2754 122.8494 117.957 123.5902 118.4191 121.3519 128.0623 110.5856 117.4528 110.059 111.2611 106.8359 110.2273 109.2117 109.1636 110.689 125.6698 126.84 107.4846 111.3671 109.8651 103.496 107.1569 112.9848 112.0009 109.8648 111.3942 103.5383 107.3845 111.5726 113.0993 96.0394 108.2637 116.3507 108.2542 121.8498 115.7447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 20 20 27 27 28 28 21 21 -1 -2 224.6144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 141.9324 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 5 5 20 20 2 2 20 20 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 10 14 13 13 13 15 18 19 16 1 29 1 1 27 27 23 23 23 24 24 24 27 27 27 22 24 27 22 22 23 23 24 24 21 21 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 13 13 15 15 15 16 16 16 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 15 15 16 16 16 17 17 17 23 27 27 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 27 27 27 27 27 27 29 29 29 29 29 29 3 6 3 6 4 9 4 9 27 29 27 29 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 16 16 17 18 19 23 23 23 21 21 21 22 30 22 30 25 26 29 25 26 29 25 26 29 17 17 17 20 28 20 28 20 28 20 30 20 30 20 30 1.8863 142.6964 -175.6843 -34.8742 0.8579 153.0668 178.3895 -29.4015 -9.8161 169.2176 173.164 -7.8023 -4.0359 177.2518 -143.6315 37.6563 4.5242 -175.8722 -176.8884 2.7152 -3.3705 -155.054 176.9899 25.3064 179.9078 0.1102 2.0645 -177.7331 -4.4545 175.7302 -60.7304 61.7513 -179.1866 -93.1325 143.7779 23.8525 98.1213 -171.5981 9.2127 -168.3647 -30.3469 10.8123 148.8301 32.2802 -86.5848 151.5624 150.8454 31.9804 -89.8724 -89.3957 151.7393 29.8865 -88.446 151.3775 27.5406 -24.1373 -166.0696 -144.7213 73.3463 94.149 -47.7834 -25.1544 -166.0452 92.9474 -47.9434 -145.8591 73.2501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00257 0.00309 0.00415 0.00500 0.00539 0.00562 0.00634 0.00770 0.01168 0.01234 0.01346 0.01541 0.01757 0.01834 0.01898 0.02139 0.02717 0.02858 0.03785 0.04190 0.04386 0.04536 0.04743 0.05191 0.05756 0.06339 0.06789 0.07271 0.07360 0.07767 0.08108 0.08670 0.09143 0.09409 0.09734 0.09826 0.09975 0.10522 0.10671 0.10788 0.10841 0.12681 0.13595 0.14384 0.15240 0.20049 0.21923 0.22441 0.22542 0.23086 0.25377 0.25487 0.28688 0.30741 0.31565 0.31723 0.31954 0.32446 0.32794 0.33029 0.33477 0.33972 0.34726 0.34974 0.35194 0.36439 0.36553 0.36974 0.37579 0.38084 0.38138 0.38829 0.41018 0.41990 0.43981 0.45945 0.48087 0.48103 0.48533 0.51446 0.56907 0.64831 1.08091 Angle between quadratic step and forces= 71.15 degrees. 1 2 0.00022802 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65783 2.65493 2.85391 2.63529 1.92197 2.55128 2.05322 2.62589 2.05322 1.90940 2.06133 2.06110 2.53460 2.06631 2.52855 2.65512 2.08311 2.08704 2.07315 5.19758 2.73872 2.72916 2.90358 2.08681 2.09401 2.74888 2.09327 2.08517 2.74731 1.91127 1.91112 1.83316 2.21421 2.23494 1.89762 2.05119 2.09738 1.89520 2.12961 2.25812 1.88836 2.26313 2.13168 1.90708 2.11666 2.14413 2.05874 2.15706 2.06680 2.11799 2.23511 1.93008 2.04994 1.92089 1.94187 1.86464 1.92383 1.90610 1.90526 1.93189 2.19335 2.21378 1.87596 1.94372 1.91751 1.80635 1.87024 1.97196 1.95479 1.91750 1.94420 1.80708 1.87421 1.94731 1.97396 1.67620 1.88956 2.03070 1.88939 2.12668 2.02013 3.92026 2.47719 0.03292 2.49052 -3.06627 -0.60867 0.01497 2.67152 3.11348 -0.51315 -0.17132 2.95340 3.02228 -0.13618 -0.07044 3.09363 -2.50684 0.65723 0.07896 -3.06955 -3.08729 0.04739 -0.05883 -2.70620 3.08906 0.44168 3.13998 0.00192 0.03603 -3.10203 -0.07774 3.06707 -1.05994 1.07776 -3.12740 -1.62547 2.50940 0.41630 1.71254 -2.99495 0.16079 -2.93852 -0.52965 0.18871 2.59757 0.56340 -1.51119 2.64526 2.63275 0.55816 -1.56857 -1.56025 2.64835 0.52162 -1.54367 2.64204 0.48067 -0.42127 -2.89846 -2.52586 1.28014 1.64321 -0.83398 -0.43903 -2.89804 1.62224 -0.83677 -2.54572 1.27846 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00001 0.00007 0.00002 0.00000 -0.00000 -0.00008 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00096 -0.00003 0.00006 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00005 0.00005 -0.00004 -0.00012 -0.00012 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00019 0.00019 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00026 -0.00002 0.00005 -0.00002 0.00009 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00005 0.00006 0.00008 -0.00003 -0.00008 -0.00005 0.00014 0.00025 0.00013 -0.00026 0.00044 0.00005 -0.00015 0.00075 -0.00047 0.00043 -0.00035 -0.00028 0.00003 0.00010 -0.00006 0.00008 0.00034 0.00048 -0.00003 0.00017 -0.00019 0.00001 0.00012 -0.00080 -0.00007 -0.00098 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00018 0.00016 0.00017 0.00010 0.00010 0.00011 -0.00033 0.00003 -0.00003 -0.00003 -0.00024 0.00003 -0.00018 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00008 0.00007 0.00010 0.00002 -0.00023 -0.00007 -0.00032 -0.00002 -0.00027 -0.00002 0.00019 0.00001 0.00022 -0.00003 0.00019 0.00006 -0.00005 0.00001 0.00007 0.00002 0.00000 -0.00000 -0.00008 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00096 -0.00003 0.00006 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00005 0.00005 -0.00004 -0.00012 -0.00012 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00019 0.00019 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00026 -0.00002 0.00005 -0.00002 0.00009 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00005 0.00006 0.00008 -0.00003 -0.00008 -0.00005 0.00014 0.00025 0.00013 -0.00026 0.00044 0.00005 -0.00015 0.00075 -0.00047 0.00043 -0.00035 -0.00028 0.00003 0.00010 -0.00006 0.00008 0.00034 0.00048 -0.00003 0.00017 -0.00019 0.00001 0.00012 -0.00080 -0.00007 -0.00098 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00018 0.00016 0.00017 0.00010 0.00010 0.00011 -0.00033 0.00003 -0.00003 -0.00003 -0.00024 0.00003 -0.00018 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00000 0.00008 0.00007 0.00010 0.00002 -0.00023 -0.00007 -0.00032 -0.00002 -0.00027 -0.00002 0.00019 0.00001 0.00022 -0.00003 0.00019 2.65789 2.65488 2.85392 2.63536 1.92200 2.55128 2.05322 2.62582 2.05322 1.90937 2.06133 2.06109 2.53459 2.06631 2.52857 2.65512 2.08311 2.08704 2.07315 5.19854 2.73869 2.72921 2.90358 2.08681 2.09402 2.74887 2.09327 2.08517 2.74735 1.91126 1.91112 1.83314 2.21416 2.23499 1.89758 2.05107 2.09726 1.89519 2.12961 2.25812 1.88836 2.26313 2.13168 1.90714 2.11684 2.14432 2.05875 2.15704 2.06681 2.11800 2.23512 1.93007 2.04996 1.92091 1.94187 1.86464 1.92380 1.90610 1.90527 1.93163 2.19333 2.21382 1.87594 1.94381 1.91749 1.80632 1.87021 1.97195 1.95478 1.91751 1.94420 1.80710 1.87419 1.94733 1.97394 1.67626 1.88962 2.03078 1.88937 2.12660 2.02007 3.92040 2.47744 0.03305 2.49026 -3.06583 -0.60862 0.01482 2.67227 3.11302 -0.51272 -0.17167 2.95312 3.02231 -0.13608 -0.07050 3.09371 -2.50650 0.65771 0.07893 -3.06938 -3.08748 0.04740 -0.05871 -2.70700 3.08898 0.44070 3.13993 0.00189 0.03599 -3.10205 -0.07777 3.06706 -1.05977 1.07792 -3.12723 -1.62537 2.50950 0.41641 1.71221 -2.99492 0.16076 -2.93855 -0.52990 0.18874 2.59739 0.56338 -1.51118 2.64528 2.63274 0.55818 -1.56855 -1.56029 2.64834 0.52161 -1.54359 2.64211 0.48077 -0.42126 -2.89869 -2.52593 1.27982 1.64319 -0.83424 -0.43905 -2.89784 1.62225 -0.83655 -2.54575 1.27864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000659 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.409853e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 10 10 10 13 13 15 16 16 16 17 20 20 21 21 21 21 22 22 22 27 29 2 5 20 3 6 4 7 5 8 9 11 12 13 14 15 16 17 18 19 23 27 29 22 23 24 27 25 26 29 28 30 1.4065 1.4049 1.5102 1.3945 1.0171 1.3501 1.0865 1.3896 1.0865 1.0104 1.0908 1.0907 1.3413 1.0934 1.338 1.405 1.1023 1.1044 1.0971 2.7504 1.4493 1.4442 1.5365 1.1043 1.1081 1.4546 1.1077 1.1034 1.4538 1.0114 1.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 14 13 15 15 15 17 17 18 16 1 1 27 22 22 22 23 23 24 21 21 21 25 25 26 17 20 21 20 20 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 13 13 13 15 16 16 16 16 16 16 17 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 27 27 29 29 29 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 14 15 15 16 17 18 19 18 19 19 23 27 29 29 23 24 27 24 27 27 25 26 29 26 29 29 21 21 28 22 30 30 105.0321 126.8646 128.0527 108.7256 117.5248 120.1712 108.5868 122.0174 129.3808 108.1951 129.6677 122.1361 109.2679 121.2754 122.8494 117.957 123.5902 118.4191 121.3519 128.0623 110.5856 117.4528 110.059 111.2611 106.8359 110.2273 109.2117 109.1636 110.689 125.6698 126.84 107.4846 111.3671 109.8651 103.496 107.1569 112.9848 112.0009 109.8648 111.3942 103.5383 107.3845 111.5726 113.0993 96.0394 108.2637 116.3507 108.2542 121.8498 115.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 20 27 28 21 -1 224.6144 -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 5 5 20 20 2 2 20 20 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 10 14 13 13 13 15 18 19 16 1 29 1 1 27 27 23 23 23 24 24 24 27 27 27 22 24 27 22 22 23 23 24 24 21 21 25 25 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 13 13 15 15 15 16 16 16 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 2 2 2 2 5 5 5 5 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 15 15 16 16 16 17 17 17 23 27 27 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 27 27 27 27 27 27 29 29 29 29 29 3 6 3 6 4 9 4 9 27 29 27 29 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 16 16 17 18 19 23 23 23 21 21 21 22 30 22 30 25 26 29 25 26 29 25 26 29 17 17 17 20 28 20 28 20 28 20 30 20 30 20 1.8863 142.6964 -175.6843 -34.8742 0.8579 153.0668 178.3895 -29.4015 -9.8161 169.2176 173.164 -7.8023 -4.0359 177.2518 -143.6315 37.6563 4.5242 -175.8722 -176.8884 2.7152 -3.3705 -155.054 176.9899 25.3064 179.9078 0.1102 2.0645 -177.7331 -4.4545 175.7302 -60.7304 61.7513 -179.1866 -93.1325 143.7779 23.8525 98.1213 -171.5981 9.2127 -168.3647 -30.3469 10.8123 148.8301 32.2802 -86.5848 151.5624 150.8454 31.9804 -89.8724 -89.3957 151.7393 29.8865 -88.446 151.3775 27.5406 -24.1373 -166.0696 -144.7213 73.3463 94.149 -47.7834 -25.1544 -166.0452 92.9474 -47.9434 -145.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 290 A 276 A 276 462 290 53 52 916.8495454274 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 -0.0231607168 0.000000 1.406465 0.000000 2.276448 1.394537 0.000000 2.278845 2.228823 1.350077 0.000000 1.404929 2.230908 2.219275 1.389564 0.000000 2.081993 1.017065 2.098767 3.111222 3.102088 0.000000 3.307716 2.175293 1.086520 2.205590 3.283188 2.549177 0.000000 3.309498 3.292829 2.208155 1.086518 2.172007 4.148042 2.733294 0.000000 2.113926 3.153744 3.147326 2.115419 1.010410 4.035715 4.184098 2.546210 0.000000 3.799550 3.353177 4.017328 4.765060 4.631554 2.569023 4.286498 5.647091 5.512697 0.000000 4.462097 3.938949 4.762102 5.639579 5.473568 3.005682 4.950666 6.572680 6.345327 1.090811 0.000000 3.958461 3.247787 3.548725 4.385760 4.569791 2.550674 3.600200 5.160737 5.521409 1.090685 1.869486 0.000000 3.346849 3.422144 4.138756 4.525976 4.073103 2.927684 4.692020 5.388460 4.808705 1.341251 2.146553 2.093077 0.000000 3.118105 3.365399 3.793941 3.903983 3.471980 3.164660 4.426384 4.641533 4.156794 2.126189 3.116580 2.429611 1.093444 0.000000 3.802841 4.217309 5.140688 5.394437 4.639048 3.771391 5.818667 6.284564 5.186943 2.408778 2.773458 3.355620 1.338050 2.003710 0.000000 4.586750 4.840602 5.948231 6.402156 5.660134 4.206491 6.542075 7.372782 6.226846 2.820571 2.612724 3.907204 2.344761 3.281141 1.405027 0.000000 4.184112 4.309037 5.544820 6.131450 5.425247 3.624962 6.113123 7.167183 6.031111 2.827181 2.453560 3.868522 2.653245 3.622162 2.061963 1.102336 0.000000 5.406442 5.453561 6.466579 7.032335 6.444692 4.694747 6.919839 7.976129 7.090705 2.803295 2.357778 3.848119 2.679600 3.685112 2.078270 1.104414 1.810172 0.000000 5.172983 5.638907 6.786915 7.112222 6.212448 5.104674 7.465686 8.068481 6.639282 3.892104 3.701126 4.970171 3.237233 4.020185 2.017556 1.097065 1.792927 1.794086 0.000000 1.510224 2.609119 3.742369 3.749916 2.621115 2.868381 4.719438 4.729782 2.924430 4.055220 4.502265 4.579271 3.377827 3.419579 3.273106 3.822006 3.393475 4.816491 4.155094 0.000000 3.811453 4.605913 5.912717 6.080271 4.955792 4.520793 6.780478 7.070319 5.105491 5.186154 5.190020 6.017690 4.578508 5.017171 3.854548 3.632001 3.069771 4.675587 3.458286 2.353241 0.000000 3.808472 4.922480 6.055145 5.922056 4.633507 4.991200 7.033580 6.800856 4.594044 5.376174 5.617768 6.189832 4.427568 4.609888 3.563961 3.762854 3.623876 4.860867 3.425363 2.348327 1.536510 0.000000 4.677232 5.311951 6.663649 6.953483 5.887785 5.037863 7.456251 7.972648 6.113462 5.305626 5.110361 6.244189 4.790332 5.409114 3.907253 3.304902 2.750439 4.245977 2.957618 3.269220 1.104292 2.194702 0.000000 4.293121 5.093375 6.367765 6.489388 5.363818 5.129830 7.237937 7.444103 5.390405 6.142521 6.134125 6.907747 5.593270 5.971925 4.943208 4.718381 4.080033 5.739763 4.519236 2.924898 1.108103 2.178503 1.780251 0.000000 4.257532 5.281652 6.392181 6.304704 5.070316 5.203401 7.328042 7.179358 5.128987 5.037915 5.253032 5.938293 3.998057 4.252900 2.907982 3.078275 3.235743 4.127627 2.568849 2.905113 2.178206 1.107713 2.385737 3.051133 0.000000 4.689892 5.877591 6.964482 6.713843 5.369807 6.023850 7.974022 7.524465 5.150648 6.472728 6.705120 7.282944 5.488650 5.608142 4.570328 4.725805 4.624505 5.802541 4.222404 3.269073 2.194385 1.103423 2.732982 2.384753 1.781842 0.000000 2.633192 3.205568 4.555255 4.894151 3.946310 3.078352 5.369250 5.939138 4.328014 4.080459 4.164835 4.788403 3.663866 4.105536 3.339970 3.314698 2.574338 4.291618 3.593230 1.449269 1.454647 2.349488 2.142424 2.133447 2.851016 3.287528 0.000000 2.946256 3.135092 4.511865 5.058699 4.313772 2.925242 5.194345 6.122890 4.779402 4.285461 4.225726 4.898239 4.173028 4.690177 4.042036 3.851150 2.911698 4.693376 4.244094 2.163217 2.108314 3.286273 2.603465 2.449888 3.818389 4.131161 1.011401 0.000000 2.642345 3.940208 4.897878 4.584673 3.246152 4.248221 5.937370 5.407292 3.143004 5.007563 5.488047 5.619108 4.031010 3.927637 3.557185 4.186052 4.025329 5.259752 4.178537 1.444207 2.349527 1.453813 3.287293 2.855700 2.127165 2.142389 2.333200 3.240798 0.000000 2.953071 4.306599 5.049883 4.523758 3.165829 4.679899 6.108803 5.212394 2.926521 5.198688 5.821071 5.742844 4.069825 3.733085 3.634666 4.517341 4.572858 5.537230 4.493940 2.156376 3.282913 2.100856 4.125632 3.820187 2.434237 2.595626 3.241124 4.160301 1.011319 0.000000 C8H16BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:-1.2805,.7545,.1309;-1.9329,-.1192,1.0193;-3.2475,-.296,.5888;-3.4617,.5021,-.4789;-2.2609,1.1197,-.8068;-1.4014,-.9093,1.3766;-3.9345,-.9675,1.0964;-4.3748,.679,-1.0405;-2.2143,2.0014,-1.298;-.1915,-2.8833,.2633;.4593,-3.2483,1.0589;-1.2348,-3.2013,.2698;.2312,-2.1014,-.7411;-.4535,-1.7574,-1.5212;1.4667,-1.6374,-.9615;2.4459,-1.917,.0066;2.1561,-1.478,.9753;2.6051,-3.0047,.1126;3.3763,-1.4488,-.3381;.1757,1.1539,.1587;2.3454,1.5859,.961;2.3157,1.8006,-.5602;3.2473,1.0293,1.2712;2.3712,2.5651,1.479;2.7995,.9449,-1.0706;2.8674,2.7116,-.8489;1.1119,.8617,1.2257;.8229,.806,2.1934;.8962,1.8724,-.8661;.6532,1.7932,-1.8446; 0.8434538 0.5586496 0.4023716 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= 289 289 289 289 289 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -632.900013517628 -632.900013518 1 0.7547 6.262319945488e+02 -3.305559475544e+03 1.129601082767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572688386 LenY= 1572603845 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. 0.7547 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. 9025 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= 2.52D-14 1.08D-09 XBig12= 1.19D+02 3.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.52D-14 1.08D-09 XBig12= 9.26D+00 5.60D-01. 90 vectors produced by pass 2 Test12= 2.52D-14 1.08D-09 XBig12= 2.77D-01 1.10D-01. 90 vectors produced by pass 3 Test12= 2.52D-14 1.08D-09 XBig12= 5.33D-03 1.20D-02. 90 vectors produced by pass 4 Test12= 2.52D-14 1.08D-09 XBig12= 7.07D-05 1.13D-03. 90 vectors produced by pass 5 Test12= 2.52D-14 1.08D-09 XBig12= 6.96D-07 1.14D-04. 90 vectors produced by pass 6 Test12= 2.52D-14 1.08D-09 XBig12= 6.08D-09 7.54D-06. 48 vectors produced by pass 7 Test12= 2.52D-14 1.08D-09 XBig12= 5.05D-11 7.51D-07. 9 vectors produced by pass 8 Test12= 2.52D-14 1.08D-09 XBig12= 3.99D-13 4.53D-08. 3 vectors produced by pass 9 Test12= 2.52D-14 1.08D-09 XBig12= 3.72D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 690 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.318 13.913 115.609 3.044 -16.031 105.617 148.627 11.212 123.010 0.521 -23.839 133.114 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 C N C C N H H H H C H H C H O C H H H B C C H H H H N H N H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 14 1 14 1 0.05829 0.08268 -0.00151 -0.00748 0.06105 0.00538 -0.00055 -0.00022 0.00034 0.00019 -0.00002 0.00014 0.00202 0.00017 0.00198 -0.00009 0.00010 0.00014 -0.00001 -0.00566 -0.00213 -0.00233 0.00047 0.00084 0.00105 0.00059 0.01000 0.00005 0.01432 0.00004 65.52976 26.71302 -1.70138 -8.41237 19.72565 24.05069 -2.45524 -0.99426 1.49783 0.21563 -0.09054 0.64386 2.27005 0.77068 -1.20061 -0.10626 0.43303 0.62351 -0.04107 -8.12235 -2.39595 -2.61532 2.07955 3.77358 4.70784 2.64627 3.23032 0.20177 4.62616 0.19116 23.38265 9.53187 -0.60710 -3.00174 7.03860 8.58188 -0.87609 -0.35478 0.53446 0.07694 -0.03231 0.22975 0.81001 0.27500 -0.42841 -0.03792 0.15451 0.22248 -0.01466 -2.89826 -0.85494 -0.93321 0.74203 1.34651 1.67988 0.94426 1.15266 0.07200 1.65073 0.06821 21.85837 8.91050 -0.56752 -2.80606 6.57977 8.02245 -0.81898 -0.33165 0.49962 0.07193 -0.03020 0.21477 0.75721 0.25707 -0.40048 -0.03545 0.14444 0.20798 -0.01370 -2.70933 -0.79920 -0.87238 0.69366 1.25873 1.57037 0.88270 1.07752 0.06730 1.54312 0.06376 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 -0.235301 -0.228367 -0.005950 0.013411 -0.217520 -0.012210 0.002974 0.005744 -0.023136 -0.002324 -0.000746 -0.001953 -0.003554 -0.003228 -0.005009 0.001008 0.001363 0.000384 0.001486 -0.017712 0.004512 0.005084 0.003165 0.001974 0.003477 0.002553 -0.023893 -0.001327 -0.050331 -0.003016 0.208638 -0.043471 0.009694 -0.005210 0.004608 0.011724 0.000348 -0.003227 0.016258 0.004676 0.002143 0.004213 0.003565 0.004310 0.008821 -0.000165 0.000378 0.000569 -0.000361 0.050351 -0.002341 -0.002545 -0.001772 -0.000731 -0.002008 -0.001013 0.072741 -0.005291 0.106029 -0.004175 0.026663 0.271839 -0.003744 -0.008201 0.212913 0.000486 -0.003321 -0.002517 0.006878 -0.002352 -0.001396 -0.002259 -0.000011 -0.001081 -0.003813 -0.000843 -0.001741 -0.000953 -0.001126 -0.032639 -0.002171 -0.002539 -0.001393 -0.001244 -0.001469 -0.001540 -0.048848 0.006618 -0.055699 0.007191 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 -0.162110 -0.058206 0.004222 0.001594 -0.097011 -0.017924 0.005493 0.000211 -0.002767 -0.001327 -0.001663 -0.000403 -0.003148 -0.002840 -0.010032 -0.002285 -0.002737 -0.001370 -0.001236 -0.016743 0.002192 0.001484 0.000440 0.002293 -0.000101 0.001919 -0.049456 -0.000099 -0.016357 0.001931 -0.129697 -0.100691 -0.001863 0.001764 -0.124285 0.010623 -0.002355 0.002602 -0.001853 0.000067 0.000327 -0.000268 -0.000470 -0.001015 -0.005562 -0.000475 0.000812 -0.000001 -0.000286 -0.011222 0.001491 -0.000800 0.000996 0.001527 -0.001600 -0.000758 -0.004235 0.002889 -0.005856 -0.001483 0.395772 0.324883 0.018424 -0.005306 0.345345 -0.017214 -0.001720 -0.000766 -0.022076 0.000495 -0.000748 0.000274 0.005001 0.005012 0.012269 0.000498 -0.000351 -0.000055 0.000186 0.046550 -0.000361 -0.001043 0.000102 0.000811 0.000017 -0.000308 0.019597 -0.001733 0.023155 -0.002889 0.6585 -0.3253 0.6786 0.7106 0.5656 -0.4185 -0.2477 0.7579 0.6036 -0.2889 -0.2879 0.5768 -38.766 -38.638 77.404 -13.833 -13.787 27.62 -12.931 -12.888 25.819 1 C 13 0.7041 -0.5344 0.4676 0.6921 0.6638 -0.2836 -0.1589 0.5233 0.8372 -0.2511 -0.2429 0.494 -9.683 -9.37 19.053 -3.455 -3.343 6.798 -3.23 -3.125 6.355 2 N 14 0.3158 -0.5591 0.7666 0.9451 0.1138 -0.3063 0.0841 0.8212 0.5644 -0.0179 -0.0048 0.0228 -2.409 -0.649 3.058 -0.859 -0.232 1.091 -0.803 -0.217 1.02 3 C 13 -0.0913 0.6025 0.7929 -0.0136 0.7954 -0.6059 0.9957 0.0661 0.0644 -0.0124 -0.0012 0.0136 -1.669 -0.16 1.829 -0.595 -0.057 0.653 -0.557 -0.054 0.61 4 C 13 0.6913 0.657 -0.3009 0.6903 -0.4775 0.5436 -0.2135 0.5835 0.7836 -0.2556 -0.2483 0.5039 -9.859 -9.576 19.435 -3.518 -3.417 6.935 -3.289 -3.194 6.483 5 N 14 0.898 0.4294 -0.0958 -0.1519 0.5071 0.8484 -0.4129 0.7473 -0.5206 -0.0219 -0.0117 0.0336 -11.693 -6.245 17.938 -4.172 -2.229 6.401 -3.9 -2.083 5.984 6 H 1 0.511 -0.3196 0.798 -0.3982 0.7347 0.5492 0.7618 0.5984 -0.2482 -0.0041 -0.0039 0.0081 -2.209 -2.089 4.298 -0.788 -0.745 1.534 -0.737 -0.697 1.434 7 H 1 -0.198 0.698 0.6882 0.1944 0.7161 -0.6704 0.9607 -0.0011 0.2775 -0.004 -0.0025 0.0065 -2.157 -1.309 3.466 -0.77 -0.467 1.237 -0.719 -0.437 1.156 8 H 1 0.9709 0.1631 0.1752 -0.2387 0.607 0.758 -0.0172 0.7778 -0.6283 -0.0239 -0.0102 0.0342 -12.77 -5.452 18.222 -4.557 -1.945 6.502 -4.26 -1.819 6.078 9 H 1 0.85 0.1871 -0.4925 0.4956 0.0328 0.8679 -0.1786 0.9818 0.0649 -0.0027 -0.0023 0.005 -0.356 -0.308 0.664 -0.127 -0.11 0.237 -0.119 -0.103 0.222 10 C 13 0.1808 0.2729 0.9449 0.8951 0.3525 -0.2731 -0.4076 0.8951 -0.1806 -0.0015 -0.0015 0.0031 -0.827 -0.801 1.628 -0.295 -0.286 0.581 -0.276 -0.267 0.543 11 H 1 0.4985 -0.0055 0.8669 0.8643 0.0801 -0.4965 -0.0667 0.9968 0.0446 -0.0024 -0.0018 0.0043 -1.289 -0.98 2.269 -0.46 -0.35 0.809 -0.43 -0.327 0.757 12 H 1 0.7715 0.4964 -0.398 0.5867 -0.3128 0.747 -0.2463 0.8098 0.5325 -0.0053 -0.0025 0.0078 -0.716 -0.332 1.048 -0.256 -0.118 0.374 -0.239 -0.111 0.35 13 C 13 0.6628 0.516 -0.5426 0.7045 -0.1843 0.6854 -0.2537 0.8365 0.4857 -0.0046 -0.0035 0.0081 -2.459 -1.853 4.312 -0.877 -0.661 1.539 -0.82 -0.618 1.438 14 H 1 -0.2698 -0.5932 0.7585 0.8761 0.1756 0.4489 -0.3995 0.7857 0.4724 -0.0114 -0.0099 0.0213 0.827 0.714 -1.541 0.295 0.255 -0.55 0.276 0.238 -0.514 15 O 17 0.5983 0.7949 -0.1006 0.2031 -0.029 0.9787 0.7751 -0.606 -0.1788 -0.0019 -0.001 0.0029 -0.261 -0.128 0.39 -0.093 -0.046 0.139 -0.087 -0.043 0.13 16 C 13 -0.5465 -0.5005 0.6714 0.3461 0.5951 0.7253 0.7626 -0.6288 0.152 -0.0021 -0.0016 0.0038 -1.142 -0.876 2.018 -0.408 -0.312 0.72 -0.381 -0.292 0.673 17 H 1 0.3202 0.3165 0.8929 0.6568 0.6051 -0.45 -0.6827 0.7306 -0.0142 -0.001 -9.0E-4 0.0019 -0.519 -0.469 0.987 -0.185 -0.167 0.352 -0.173 -0.156 0.329 18 H 1 0.0016 -0.2222 0.975 0.4586 0.8666 0.1968 0.8886 -0.4468 -0.1033 -0.0012 -0.001 0.0021 -0.624 -0.519 1.143 -0.223 -0.185 0.408 -0.208 -0.173 0.381 19 H 1 0.1023 -0.392 0.9143 0.9726 0.2323 -0.0092 -0.2087 0.8902 0.405 -0.0539 -0.0216 0.0755 -9.22 -3.699 12.919 -3.29 -1.32 4.61 -3.076 -1.234 4.309 20 B 11 -0.3139 0.7668 0.5598 0.0121 -0.5864 0.8099 0.9494 0.261 0.1748 -0.0035 -0.0019 0.0054 -0.47 -0.253 0.723 -0.168 -0.09 0.258 -0.157 -0.084 0.241 21 C 13 -0.0649 0.7407 0.6687 0.2216 -0.6426 0.7334 0.973 0.1958 -0.1225 -0.0036 -0.0019 0.0055 -0.485 -0.251 0.736 -0.173 -0.089 0.263 -0.162 -0.084 0.245 22 C 13 -0.0756 0.9952 -0.0619 -0.2083 0.0449 0.977 0.9751 0.0868 0.2039 -0.0018 -0.0016 0.0034 -0.967 -0.854 1.821 -0.345 -0.305 0.65 -0.322 -0.285 0.607 23 H 1 -0.5424 0.814 0.2077 -0.1636 -0.3449 0.9243 0.824 0.4673 0.3202 -0.0021 -0.0018 0.0039 -1.095 -0.969 2.064 -0.391 -0.346 0.736 -0.365 -0.323 0.688 24 H 1 0.064 0.9855 0.1574 0.2763 -0.1691 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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 31.5899 35.0803 67.1021 77.9813 89.4406 95.2975 119.4043 126.8896 135.5242 206.9536 247.8556 278.2877 285.7863 325.6859 336.7499 350.0629 397.0463 447.4444 478.4134 527.8921 577.2790 592.4040 605.5096 612.3476 702.7615 705.7899 736.3601 806.9953 824.0113 858.0251 904.9573 908.0027 915.5212 946.0125 946.4916 1005.1969 1036.0452 1051.6239 1061.3376 1080.3135 1121.7106 1137.7808 1147.9626 1160.8659 1183.1625 1219.0987 1225.2429 1230.0560 1236.9830 1277.7260 1290.0374 1308.4382 1331.2076 1362.8536 1386.1040 1392.1025 1402.5743 1417.5713 1442.1532 1463.9708 1468.4484 1478.0825 1492.4545 1510.0253 1520.0263 1622.2482 1671.9737 1721.3987 2996.4226 3005.5966 3023.8607 3058.7271 3072.2462 3121.4982 3176.7771 3186.5101 3220.3584 3282.4867 3290.6078 3305.1296 3586.1593 3671.5279 3672.6567 3692.2325 5.0150 3.6133 4.5093 3.7920 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-44.8453 18.2610 1.5651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -632.9000135 0.754657 0. 0.750015 2.952E-9 4.829E-6 0.2554339 0.2710802 -632.6289333 -632.6279891 -632.6893312 3.148089,-6.6810384,3.5329493,3.4714965,-2.9788414,-1.3630822 C01 [X(C8H16B1N4O1)] 0.1687826 0.109175 0.0923832 -0.0942554 0.0109888 -0.0741212 0.1367789 -0.2516215 -0.1778919 -0.025764 -0.0656519 0.2643972 -0.6052178 -0.1253746 0.2097949 -0.0188454 -0.2030798 0.4348907 -0.4714569 -0.0815321 -0.6243573 0.1830429 0.1615465 -0.2822829 0.158753 -0.1154256 -0.2712621 -0.0685902 -0.0760319 0.0912051 0.0841718 0.1265549 0.4310311 0.1393592 -0.0839421 0.095302 0.1190917 0.0291239 0.2566575 -0.4992864 -0.1253538 -0.4165966 -0.3212821 -0.2792792 0.0999453 0.4429985 0.21889 -0.653732 0.2224282 -0.0870885 0.0543061 -0.1762089 0.2481069 -0.14807 0.0156595 -0.0253208 0.223777 0.0520343 -0.0564284 -0.0481936 -0.0792794 0.1341646 0.0086843 -0.0453035 -0.0236593 0.0488764 0.0218224 -0.062414 0.0246762 -0.057969 0.1477538 0.0344134 0.0416345 0.0158491 0.0683835 0.1416158 -0.0572382 0.0458088 -0.0021318 0.2571509 -0.1330508 -0.0402397 -0.0161396 0.2625499 -0.2626659 0.0875605 -0.0903396 0.1728959 -0.4383711 -0.0820871 -0.2891774 -0.1414036 -0.3775772 0.0462667 -0.059772 0.0591752 -0.0766359 0.1581877 0.0560458 0.0357008 0.0299362 0.0154479 -0.0236934 -0.0737906 -0.0224757 -0.0713525 0.1226214 0.01553 0.0116462 0.0138087 0.06404 1.0272685 0.3598251 0.3859676 0.3033968 0.2390268 0.1846917 0.3848082 0.1891317 0.5612507 0.0119194 -0.0589572 0.0295512 -0.0573872 0.1121454 0.0185352 0.0485764 0.0303095 -0.0205442 -1.3328458 -0.3298334 -0.2183015 -0.3794614 -0.4945612 -0.0720385 0.0404113 -0.0154613 -0.5800405 0.5733089 0.0904813 -0.1026801 0.1577792 0.3386719 -0.0104978 -0.3707603 -0.0597569 0.3225545 0.006818 0.0337071 -0.0638716 -0.0470566 0.0060991 0.0644003 0.019657 0.0979798 0.0583843 0.0102471 -0.0169732 0.0147383 0.0647906 -0.0848504 -0.1155192 0.1311262 -0.0563958 -0.035074 -0.0623711 -0.0711975 -0.0404349 -0.0837268 0.0683937 -0.0048037 -0.0856245 -0.0141123 0.0241593 1.5907159 0.6076624 0.1267509 0.5631429 0.5151421 -0.0104675 0.1258261 -0.0845677 0.9851761 0.6223059 0.2582403 -0.0452858 0.0899178 0.4061526 0.0992769 0.1313037 0.2200125 0.1850666 0.6649962 0.0892304 0.0677297 0.2226298 0.3650393 0.185582 -0.1386888 0.056756 0.1703475 -0.1973802 -0.0566831 0.0945092 0.0138269 0.0353231 -0.0215568 0.1081632 0.0246463 -0.0436077 -0.0439928 0.0075346 -0.0120379 -0.0698844 -0.2735743 -0.0206533 -0.0559542 -0.0825542 0.0118386 -0.1841467 0.068229 0.0079112 0.1256116 -0.1268056 0.0018915 0.0834235 0.0022258 0.0307948 -0.0943395 -0.080073 -0.0729549 -0.1222192 -0.0565068 -0.1191998 -0.1046715 -0.0773158 -0.0770698 -1.0784151 -0.3891699 0.225245 -0.1649009 -0.6054812 -0.086013 0.3829771 0.0189395 -0.7451622 0.1346349 -0.037418 -0.0849753 -0.0713738 0.1834592 0.093564 -0.1007777 0.0209983 0.1718982 -1.0108747 -0.1671103 -0.1690996 -0.3325385 -0.5083156 -0.295538 -0.3719279 -0.2396472 -0.8903752 0.0958881 -0.0466852 -0.0335442 -0.016629 0.1843757 0.1758964 0.0459328 0.0909433 0.2307351 156.1071666|24.1967103|103.1374037|2.3514561|8.6019925|124.3001486 0.000002713 -0.000008193 -0.000013702 -0.000002161 -0.000006640 0.000012560 0.000007960 0.000010614 -0.000003285 -0.000009748 0.000000432 0.000001520 0.000007305 -0.000008207 0.000005580 -0.000003473 0.000004458 0.000000157 0.000000375 -0.000001289 0.000000330 0.000002006 -0.000004636 0.000000032 -0.000000859 0.000002319 0.000000944 0.000003621 0.000003297 -0.000001128 -0.000001348 0.000002252 -0.000002309 -0.000000332 0.000000230 -0.000001993 0.000011136 -0.000000023 0.000003792 -0.000001160 0.000000621 -0.000001433 -0.000004636 -0.000001480 -0.000005320 -0.000006732 -0.000000060 -0.000000893 0.000000328 0.000003485 0.000001460 -0.000000446 0.000001477 -0.000001925 0.000000313 0.000001152 -0.000001433 0.000007022 0.000009996 0.000011158 -0.000009805 0.000004418 0.000001448 -0.000000996 -0.000000952 0.000004574 0.000002451 -0.000004743 0.000006141 -0.000001727 -0.000000170 0.000001591 -0.000002635 -0.000002030 -0.000001448 -0.000001502 -0.000000555 -0.000000064 -0.000001971 -0.000008696 -0.000007443 0.000000055 0.000005432 0.000001640 0.000003540 -0.000003720 -0.000011133 0.000000705 0.000001209 0.000000581 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.2698,-.3229,-.1886;1.9573,-.0499,1.0077;3.1629,.5787,.6978;3.2908,.6258,-.6454;2.1251,.1228,-1.2102;1.408,.2625,1.8047;3.8463,.9256,1.468;4.1188,.9837,-1.2511;2.0954,-.2847,-2.1343;-.1608,2.2568,2.2062;-.7145,1.9541,3.096;.8315,2.688,2.3436;-.6504,2.1657,.9609;-.0632,2.4817,.0942;-1.8496,1.713,.5769;-2.6899,1.1824,1.5701;-2.2084,.3137,2.0483;-2.9439,1.9438,2.3286;-3.6083,.8546,1.0673;-.1142,-.9118,-.3241;-2.0751,-2.1137,.174;-2.2602,-1.3723,-1.159;-2.971,-2.0224,.813;-1.9171,-3.1941,-.0148;-2.9047,-.484,-1.0093;-2.7515,-2.0131,-1.9111;-.8983,-1.4838,.7522;-.4696,-1.964,1.5323;-.9061,-.9941,-1.529;-.8281,-.3069,-2.2669; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C8H16BN4O)] 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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:1.2698,-.3229,-.1886;1.9573,-.0499,1.0077;3.1629,.5787,.6978;3.2908,.6258,-.6454;2.1251,.1228,-1.2102;1.408,.2625,1.8047;3.8463,.9256,1.468;4.1188,.9837,-1.2511;2.0954,-.2847,-2.1343;-.1608,2.2568,2.2062;-.7145,1.9541,3.096;.8315,2.688,2.3436;-.6504,2.1657,.9609;-.0632,2.4817,.0942;-1.8496,1.713,.5769;-2.6899,1.1824,1.5701;-2.2084,.3137,2.0483;-2.9439,1.9438,2.3286;-3.6083,.8546,1.0673;-.1142,-.9118,-.3241;-2.0751,-2.1137,.174;-2.2602,-1.3723,-1.159;-2.971,-2.0224,.813;-1.9171,-3.1941,-.0148;-2.9047,-.484,-1.0093;-2.7515,-2.0131,-1.9111;-.8983,-1.4838,.7522;-.4696,-1.964,1.5323;-.9061,-.9941,-1.529;-.8281,-.3069,-2.2669; chk=87_OMe_a.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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 1 1 14 1 14 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 1 1 2 1 2 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 658 A 658 986 744 53 52 916.8495454274 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 -0.0231607168 0.000000 1.406465 0.000000 2.276448 1.394537 0.000000 2.278845 2.228823 1.350077 0.000000 1.404929 2.230908 2.219275 1.389564 0.000000 2.081993 1.017065 2.098767 3.111222 3.102088 0.000000 3.307716 2.175293 1.086520 2.205590 3.283188 2.549177 0.000000 3.309498 3.292829 2.208155 1.086518 2.172007 4.148042 2.733294 0.000000 2.113926 3.153744 3.147326 2.115419 1.010410 4.035715 4.184098 2.546210 0.000000 3.799550 3.353177 4.017328 4.765060 4.631554 2.569023 4.286498 5.647091 5.512697 0.000000 4.462097 3.938949 4.762102 5.639579 5.473568 3.005682 4.950666 6.572680 6.345327 1.090811 0.000000 3.958461 3.247787 3.548725 4.385760 4.569791 2.550674 3.600200 5.160737 5.521409 1.090685 1.869486 0.000000 3.346849 3.422144 4.138756 4.525976 4.073103 2.927684 4.692020 5.388460 4.808705 1.341251 2.146553 2.093077 0.000000 3.118105 3.365399 3.793941 3.903983 3.471980 3.164660 4.426384 4.641533 4.156794 2.126189 3.116580 2.429611 1.093444 0.000000 3.802841 4.217309 5.140688 5.394437 4.639048 3.771391 5.818667 6.284564 5.186943 2.408778 2.773458 3.355620 1.338050 2.003710 0.000000 4.586750 4.840602 5.948231 6.402156 5.660134 4.206491 6.542075 7.372782 6.226846 2.820571 2.612724 3.907204 2.344761 3.281141 1.405027 0.000000 4.184112 4.309037 5.544820 6.131450 5.425247 3.624962 6.113123 7.167183 6.031111 2.827181 2.453560 3.868522 2.653245 3.622162 2.061963 1.102336 0.000000 5.406442 5.453561 6.466579 7.032335 6.444692 4.694747 6.919839 7.976129 7.090705 2.803295 2.357778 3.848119 2.679600 3.685112 2.078270 1.104414 1.810172 0.000000 5.172983 5.638907 6.786915 7.112222 6.212448 5.104674 7.465686 8.068481 6.639282 3.892104 3.701126 4.970171 3.237233 4.020185 2.017556 1.097065 1.792927 1.794086 0.000000 1.510224 2.609119 3.742369 3.749916 2.621115 2.868381 4.719438 4.729782 2.924430 4.055220 4.502265 4.579271 3.377827 3.419579 3.273106 3.822006 3.393475 4.816491 4.155094 0.000000 3.811453 4.605913 5.912717 6.080271 4.955792 4.520793 6.780478 7.070319 5.105491 5.186154 5.190020 6.017690 4.578508 5.017171 3.854548 3.632001 3.069771 4.675587 3.458286 2.353241 0.000000 3.808472 4.922480 6.055145 5.922056 4.633507 4.991200 7.033580 6.800856 4.594044 5.376174 5.617768 6.189832 4.427568 4.609888 3.563961 3.762854 3.623876 4.860867 3.425363 2.348327 1.536510 0.000000 4.677232 5.311951 6.663649 6.953483 5.887785 5.037863 7.456251 7.972648 6.113462 5.305626 5.110361 6.244189 4.790332 5.409114 3.907253 3.304902 2.750439 4.245977 2.957618 3.269220 1.104292 2.194702 0.000000 4.293121 5.093375 6.367765 6.489388 5.363818 5.129830 7.237937 7.444103 5.390405 6.142521 6.134125 6.907747 5.593270 5.971925 4.943208 4.718381 4.080033 5.739763 4.519236 2.924898 1.108103 2.178503 1.780251 0.000000 4.257532 5.281652 6.392181 6.304704 5.070316 5.203401 7.328042 7.179358 5.128987 5.037915 5.253032 5.938293 3.998057 4.252900 2.907982 3.078275 3.235743 4.127627 2.568849 2.905113 2.178206 1.107713 2.385737 3.051133 0.000000 4.689892 5.877591 6.964482 6.713843 5.369807 6.023850 7.974022 7.524465 5.150648 6.472728 6.705120 7.282944 5.488650 5.608142 4.570328 4.725805 4.624505 5.802541 4.222404 3.269073 2.194385 1.103423 2.732982 2.384753 1.781842 0.000000 2.633192 3.205568 4.555255 4.894151 3.946310 3.078352 5.369250 5.939138 4.328014 4.080459 4.164835 4.788403 3.663866 4.105536 3.339970 3.314698 2.574338 4.291618 3.593230 1.449269 1.454647 2.349488 2.142424 2.133447 2.851016 3.287528 0.000000 2.946256 3.135092 4.511865 5.058699 4.313772 2.925242 5.194345 6.122890 4.779402 4.285461 4.225726 4.898239 4.173028 4.690177 4.042036 3.851150 2.911698 4.693376 4.244094 2.163217 2.108314 3.286273 2.603465 2.449888 3.818389 4.131161 1.011401 0.000000 2.642345 3.940208 4.897878 4.584673 3.246152 4.248221 5.937370 5.407292 3.143004 5.007563 5.488047 5.619108 4.031010 3.927637 3.557185 4.186052 4.025329 5.259752 4.178537 1.444207 2.349527 1.453813 3.287293 2.855700 2.127165 2.142389 2.333200 3.240798 0.000000 2.953071 4.306599 5.049883 4.523758 3.165829 4.679899 6.108803 5.212394 2.926521 5.198688 5.821071 5.742844 4.069825 3.733085 3.634666 4.517341 4.572858 5.537230 4.493940 2.156376 3.282913 2.100856 4.125632 3.820187 2.434237 2.595626 3.241124 4.160301 1.011319 0.000000 C8H16BN4O(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 0 178.9228 AuxInfo=1/0/N:3,4,21,22,1,20,2,5,27,29;10,16,13,15/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3/rA:30nC3NC3C3NHHHHC3HHC3HOCHHHBCCHHHHNHNH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1;;s21;s21;s21;s22;s22;s20s21;s27;s20s22;s29;/rC:-1.2805,.7545,.1309;-1.9329,-.1192,1.0193;-3.2475,-.296,.5888;-3.4617,.5021,-.4789;-2.2609,1.1197,-.8068;-1.4014,-.9093,1.3766;-3.9345,-.9675,1.0964;-4.3748,.679,-1.0405;-2.2143,2.0014,-1.298;-.1915,-2.8833,.2633;.4593,-3.2483,1.0589;-1.2348,-3.2013,.2698;.2312,-2.1014,-.7411;-.4535,-1.7574,-1.5212;1.4667,-1.6374,-.9615;2.4459,-1.917,.0066;2.1561,-1.478,.9753;2.6051,-3.0047,.1126;3.3763,-1.4488,-.3381;.1757,1.1539,.1587;2.3454,1.5859,.961;2.3157,1.8006,-.5602;3.2473,1.0293,1.2712;2.3712,2.5651,1.479;2.7995,.9449,-1.0706;2.8674,2.7116,-.8489;1.1119,.8617,1.2257;.8229,.806,2.1934;.8962,1.8724,-.8661;.6532,1.7932,-1.8446; 0.8434538 0.5586496 0.4023716 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= 738 737 737 737 738 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -633.263082777486 -633.426924376740 -0.163841599255 -633.597539420567 -0.170615043827 -633.597858446660 -0.000319026093 -633.597924123371 -0.000065676711 -633.597933742661 -0.000009619290 -633.597934807690 -0.000001065029 -633.597935045735 -0.000000238045 -633.597935111570 -0.000000065835 -633.597935128687 -0.000000017117 -633.597935131974 -0.000000003287 -633.597935132559 -0.000000000585 -633.597935132651 -0.000000000092 -633.597935132679 -0.000000000028 -633.597935132679 0.000000000000 -633.597935133 15 0.7550 6.302378620142e+02 -3.310655318930e+03 1.129993137072e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571740842 LenY= 1571186562 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. 0.7550 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 C N C C N H H H H C H H C H O C H H H B C C H H H H N H N H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 1 1 14 1 14 1 0.00712 0.04350 -0.00236 -0.00492 0.02481 0.00614 -0.00060 -0.00024 0.00059 0.00004 -0.00001 0.00014 0.00130 0.00014 0.00090 -0.00010 0.00010 0.00013 -0.00001 -0.01221 -0.00156 -0.00164 0.00044 0.00085 0.00102 0.00052 0.00423 0.00012 0.00644 0.00010 8.00199 14.05428 -2.65048 -5.52805 8.01760 27.44172 -2.68610 -1.07653 2.63023 0.05046 -0.03979 0.61636 1.46236 0.60864 -0.54703 -0.11491 0.44303 0.59635 -0.04662 -17.51929 -1.74840 -1.84339 1.96810 3.80708 4.55239 2.32971 1.36622 0.52031 2.08240 0.45509 2.85531 5.01492 -0.94576 -1.97255 2.86088 9.79189 -0.95847 -0.38413 0.93853 0.01800 -0.01420 0.21993 0.52181 0.21718 -0.19519 -0.04100 0.15808 0.21279 -0.01664 -6.25132 -0.62387 -0.65777 0.70227 1.35846 1.62441 0.83130 0.48750 0.18566 0.74305 0.16239 2.66918 4.68800 -0.88411 -1.84396 2.67438 9.15357 -0.89599 -0.35909 0.87735 0.01683 -0.01327 0.20559 0.48779 0.20302 -0.18247 -0.03833 0.14778 0.19892 -0.01555 -5.84381 -0.58320 -0.61489 0.65649 1.26991 1.51851 0.77711 0.45572 0.17356 0.69462 0.15180 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 -0.247584 -0.234322 -0.006899 0.013261 -0.225300 -0.012251 0.002656 0.005520 -0.022457 -0.002080 -0.000717 -0.001977 -0.003852 -0.003193 -0.005624 0.000971 0.001313 0.000384 0.001472 -0.020117 0.004564 0.005090 0.003183 0.001969 0.003478 0.002527 -0.026148 -0.001538 -0.052342 -0.002939 0.213492 -0.043197 0.010264 -0.005111 0.007334 0.010267 0.000577 -0.003075 0.014277 0.004367 0.002121 0.004193 0.003843 0.004240 0.009457 -0.000213 0.000412 0.000570 -0.000341 0.054620 -0.002330 -0.002556 -0.001840 -0.000773 -0.002094 -0.001065 0.078674 -0.004972 0.110359 -0.003919 0.034092 0.277519 -0.003365 -0.008150 0.217965 0.001984 -0.003233 -0.002445 0.008180 -0.002287 -0.001403 -0.002216 0.000009 -0.001046 -0.003833 -0.000758 -0.001725 -0.000954 -0.001131 -0.034503 -0.002235 -0.002535 -0.001343 -0.001196 -0.001383 -0.001462 -0.052526 0.006511 -0.058017 0.006858 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 -0.168552 -0.061544 0.004132 0.001390 -0.099651 -0.016365 0.005289 0.000117 -0.003010 -0.001110 -0.001619 -0.000430 -0.003097 -0.002706 -0.010539 -0.002304 -0.002743 -0.001360 -0.001239 -0.018551 0.002245 0.001486 0.000448 0.002344 -0.000097 0.001942 -0.053220 -0.000053 -0.017113 0.001682 -0.136896 -0.105545 -0.002022 0.001670 -0.127110 0.011379 -0.002382 0.002556 -0.002882 0.000163 0.000287 -0.000278 -0.000609 -0.000947 -0.005916 -0.000553 0.000796 -0.000006 -0.000292 -0.011686 0.001431 -0.000750 0.000988 0.001477 -0.001535 -0.000759 -0.004938 0.002785 -0.005681 -0.001467 0.416886 0.336123 0.019727 -0.005217 0.358865 -0.016336 -0.001638 -0.000813 -0.020674 0.000165 -0.000759 0.000287 0.005387 0.004995 0.013295 0.000528 -0.000318 -0.000065 0.000193 0.048777 -0.000421 -0.001076 0.000110 0.000774 -0.000013 -0.000310 0.020880 -0.001869 0.023465 -0.003022 0.7472 -0.2523 0.6148 0.6171 0.6068 -0.501 -0.2467 0.7538 0.6091 -0.3033 -0.3022 0.6055 -40.703 -40.548 81.251 -14.524 -14.468 28.992 -13.577 -13.525 27.102 1 C 13 0.66 -0.5714 0.4878 0.7336 0.6302 -0.2545 -0.162 0.5258 0.8351 -0.259 -0.2506 0.5096 -9.991 -9.664 19.655 -3.565 -3.448 7.013 -3.333 -3.224 6.556 2 N 14 0.3243 -0.5623 0.7607 0.9433 0.1322 -0.3044 0.0705 0.8163 0.5733 -0.0188 -0.0057 0.0245 -2.524 -0.761 3.284 -0.901 -0.271 1.172 -0.842 -0.254 1.096 3 C 13 -0.0848 0.5986 0.7965 -0.0073 0.799 -0.6013 0.9964 0.0568 0.0633 -0.0122 -0.0012 0.0134 -1.644 -0.161 1.804 -0.587 -0.057 0.644 -0.548 -0.054 0.602 4 C 13 0.6336 0.6913 -0.3474 0.7443 -0.4219 0.5177 -0.2113 0.5866 0.7818 -0.2643 -0.2572 0.5216 -10.195 -9.921 20.115 -3.638 -3.54 7.178 -3.401 -3.309 6.71 5 N 14 0.9082 0.3786 -0.1782 -0.0795 0.5743 0.8148 -0.4108 0.7258 -0.5517 -0.0213 -0.0106 0.0319 -11.367 -5.678 17.045 -4.056 -2.026 6.082 -3.792 -1.894 5.686 6 H 1 0.5081 -0.2875 0.8119 -0.4226 0.7382 0.5258 0.7505 0.6103 -0.2536 -0.0041 -0.0036 0.0078 -2.211 -1.93 4.141 -0.789 -0.689 1.478 -0.737 -0.644 1.381 7 H 1 -0.1986 0.681 0.7048 0.2013 0.7321 -0.6507 0.9592 -0.0126 0.2825 -0.004 -0.0023 0.0063 -2.108 -1.238 3.346 -0.752 -0.442 1.194 -0.703 -0.413 1.116 8 H 1 0.9589 0.1906 0.2104 -0.2838 0.6245 0.7276 -0.0073 0.7574 -0.6529 -0.0237 -0.0084 0.0321 -12.639 -4.504 17.142 -4.51 -1.607 6.117 -4.216 -1.502 5.718 9 H 1 -0.6719 -0.1268 0.7297 0.7221 0.1067 0.6835 -0.1645 0.9862 0.0199 -0.0025 -0.0021 0.0046 -0.331 -0.28 0.611 -0.118 -0.1 0.218 -0.11 -0.094 0.204 10 C 13 0.2836 0.3106 0.9073 0.8696 0.3154 -0.3798 -0.4042 0.8967 -0.1807 -0.0016 -0.0014 0.003 -0.84 -0.763 1.602 -0.3 -0.272 0.572 -0.28 -0.254 0.535 11 H 1 0.5501 -4.0E-4 0.8351 0.832 0.0855 -0.5481 -0.0711 0.9963 0.0474 -0.0024 -0.0018 0.0042 -1.28 -0.981 2.261 -0.457 -0.35 0.807 -0.427 -0.327 0.754 12 H 1 0.7818 0.4859 -0.3908 0.5786 -0.3316 0.7452 -0.2325 0.8087 0.5404 -0.0055 -0.0029 0.0083 -0.734 -0.384 1.118 -0.262 -0.137 0.399 -0.245 -0.128 0.373 13 C 13 0.6394 0.5191 -0.5671 0.7289 -0.1745 0.6621 -0.2447 0.8367 0.49 -0.0046 -0.0034 0.008 -2.428 -1.817 4.245 -0.866 -0.648 1.515 -0.81 -0.606 1.416 14 H 1 -0.2851 -0.5983 0.7488 0.8751 0.1562 0.458 -0.391 0.7859 0.4791 -0.0122 -0.0106 0.0228 0.883 0.767 -1.65 0.315 0.274 -0.589 0.295 0.256 -0.55 15 O 17 0.6026 0.795 -0.0693 0.2031 -0.0688 0.9767 0.7718 -0.6027 -0.2029 -0.002 -9.0E-4 0.0029 -0.269 -0.122 0.391 -0.096 -0.044 0.14 -0.09 -0.041 0.13 16 C 13 -0.5567 -0.5143 0.6524 0.3387 0.5766 0.7435 0.7586 -0.6348 0.1468 -0.0022 -0.0016 0.0038 -1.149 -0.859 2.007 -0.41 -0.306 0.716 -0.383 -0.286 0.67 17 H 1 0.327 0.3242 0.8877 0.654 0.6005 -0.4602 -0.6822 0.731 -0.0157 -0.001 -9.0E-4 0.0018 -0.523 -0.459 0.982 -0.187 -0.164 0.35 -0.175 -0.153 0.328 18 H 1 0.0074 -0.2146 0.9767 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-0.972 2.093 -0.4 -0.347 0.747 -0.374 -0.324 0.698 25 H 1 -0.4084 0.9108 -0.0607 0.1242 0.1213 0.9848 0.9043 0.3947 -0.1627 -0.0019 -0.0016 0.0035 -1.022 -0.851 1.874 -0.365 -0.304 0.669 -0.341 -0.284 0.625 26 H 1 -0.3054 -0.2611 0.9157 0.8732 0.3069 0.3787 -0.3799 0.9153 0.1342 -0.0568 -0.047 0.1038 -2.192 -1.812 4.004 -0.782 -0.647 1.429 -0.731 -0.605 1.336 27 N 14 -0.1209 0.9757 0.1826 0.9499 0.1671 -0.2641 0.2882 -0.1416 0.947 -0.0053 -0.0023 0.0076 -2.836 -1.239 4.075 -1.012 -0.442 1.454 -0.946 -0.413 1.359 28 H 1 0.3662 -0.0895 0.9262 0.9246 0.1474 -0.3513 -0.1051 0.985 0.1367 -0.0625 -0.0529 0.1154 -2.412 -2.041 4.452 -0.861 -0.728 1.589 -0.804 -0.681 1.485 29 N 14 PT9767S 2024-09-22T22:12:25.000 -19.27980 -14.45846 -14.45054 -14.39399 -14.39275 -10.33792 -10.32591 -10.30953 -10.30615 -10.29933 -10.29813 -10.29743 -10.26306 -6.80808 -1.17246 -1.09582 -1.00657 -0.97786 -0.92485 -0.85596 -0.84076 -0.79632 -0.78975 -0.72173 -0.68658 -0.66972 -0.65558 -0.64572 -0.62360 -0.59963 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON215 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-633.5979351 S2=0.755009 S2-1=0. 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